# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_1535_int1
_database_code_depnum_ccdc_archive 'CCDC 2098885'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_chemical_oxdiff_formula         'C256  H264  Fe4  N16  P4  '
_diffrn_orient_matrix_UB_11      -0.0379763000
_diffrn_orient_matrix_UB_12      0.0118147000
_diffrn_orient_matrix_UB_13      -0.0304574000
_diffrn_orient_matrix_UB_21      -0.0229995000
_diffrn_orient_matrix_UB_22      -0.0377761000
_diffrn_orient_matrix_UB_23      -0.0093161000
_diffrn_orient_matrix_UB_31      -0.0519341000
_diffrn_orient_matrix_UB_32      0.0080828000
_diffrn_orient_matrix_UB_33      0.0011473000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H66 Fe N4 P'
_chemical_formula_moiety         'C44 H28 Fe N4, C13 H30 P, C7 H8'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         978.02
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.811
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9989(13)
_cell_length_b                   17.5588(12)
_cell_length_c                   27.870(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.986(16)
_cell_angle_gamma                90
_cell_volume                     5081.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    3783
_cell_measurement_theta_min      1.9610
_cell_measurement_theta_max      22.8710
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  51.00   1.00  120.00    --   11.89   0.00-180.00  109
  2  ω   -102.00 -57.00   1.00  120.00    --  -12.20-178.00   0.00   45
  3  ω    -88.00 -62.00   1.00  120.00    --  -12.20 -37.00-150.00   26
  4  ω     16.00  48.00   1.00  120.00    --  -12.20-129.00 -19.00   32
  5  ω    -34.00  56.00   1.00  120.00    --   11.89 -19.00 -90.00   90
  6  ω     -5.00   0.00   1.00  120.00    --  -12.20 -99.00 150.00    5
;
_diffrn_reflns_number            36785
_diffrn_reflns_av_unetI/netI     0.1899
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11350
_reflns_number_gt                5297
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0506P)²+1.7214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11350
_refine_ls_number_parameters     659
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 3 0.1206
1 -1 -3 0.1217
0 1 2 0.0728
0 -1 -2 0.0496
2 2 -1 0.1039
-2 -2 1 0.0911
0 2 -1 0.0951
0 -2 1 0.0701
1 1 -3 0.1077
1 -1 1 0.1019
-1 0 3 0.1114
-2 1 0 0.1247

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0004 0.9945 2.9969 -0.0415 -0.0425 0.0634
1.0004 -0.9945 -2.9969 0.0415 0.0425 -0.0634
-0.0002 0.9940 1.9973 -0.0491 -0.0562 0.0103
0.0002 -0.9940 -1.9973 0.0491 0.0562 -0.0103
2.0013 1.9947 -1.0013 -0.0219 -0.1121 -0.0890
-2.0013 -1.9947 1.0013 0.0219 0.1121 0.0890
0.0016 2.0009 -0.9998 0.0540 -0.0663 0.0149
-0.0016 -2.0009 0.9998 -0.0540 0.0663 -0.0149
1.0016 1.0038 -2.9978 0.0651 -0.0330 -0.0473
0.9989 -1.0048 0.9986 -0.0802 0.0057 -0.0589
-1.0010 -0.0047 2.9974 -0.0533 -0.0047 0.0554
-1.9991 1.0053 0.0011 0.0878 0.0080 0.1119

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21B-C210 \\sim C21A-C210
 with sigma of 0.02
 C23B-C22B \\sim C23A-C22A
 with sigma of 0.02
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21B) = Uanis(C21A)
4. Others
 Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(H21G)=Sof(H21H)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(H21E)=Sof(H21F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C202(H20D,
 H20E), C203(H20F,H20G), C204(H20H,H20I), C206(H20M,H20N), C207(H20O,H20P),
 C208(H20Q,H20R), C210(H21E,H21F), C210(H21G,H21H)
5.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C113(H113), C114(H114),
 C118(H118), C119(H119), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C302(H302), C303(H303),
 C304(H304), C305(H305), C306(H306)
5.c Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F), C201(H20A,H20B,H20C), C205(H20J,
 H20K,H20L), C209(H20S,H20T,H20U), C307(H30A,H30B,H30C)
;

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
Fe11 Fe 0.55402(6) 0.60727(4) 0.70232(3) 0.02502(19) Uani 1 1 d . . . . .
N101 N 0.4038(3) 0.6507(2) 0.69439(14) 0.0229(9) Uani 1 1 d . . . . .
N102 N 0.4813(3) 0.6420(2) 0.62026(15) 0.0230(9) Uani 1 1 d . . . . .
N103 N 0.7069(3) 0.5674(2) 0.71146(15) 0.0243(9) Uani 1 1 d . . . . .
N104 N 0.6277(3) 0.5737(2) 0.78509(15) 0.0231(9) Uani 1 1 d . . . . .
C101 C 0.4609(4) 0.6211(3) 0.79500(18) 0.0224(10) Uani 1 1 d . . . . .
C102 C 0.3813(4) 0.6523(3) 0.73782(19) 0.0258(11) Uani 1 1 d . . . . .
C103 C 0.2629(4) 0.6914(3) 0.7144(2) 0.0273(11) Uani 1 1 d . . . . .
H103 H 0.227403 0.701202 0.735253 0.033 Uiso 1 1 calc R U . . .
C104 C 0.2113(4) 0.7117(3) 0.65747(19) 0.0245(10) Uani 1 1 d . . . . .
H104 H 0.131644 0.737300 0.630553 0.029 Uiso 1 1 calc R U . . .
C105 C 0.2977(4) 0.6878(3) 0.64475(19) 0.0232(10) Uani 1 1 d . . . . .
C106 C 0.2776(4) 0.7001(3) 0.59055(19) 0.0237(10) Uani 1 1 d . . . . .
C107 C 0.3645(4) 0.6785(3) 0.57964(18) 0.0224(10) Uani 1 1 d . . . . .
C108 C 0.3436(4) 0.6909(3) 0.52354(19) 0.0289(11) Uani 1 1 d . . . . .
H108 H 0.270999 0.714757 0.488855 0.035 Uiso 1 1 calc R U . . .
C109 C 0.4474(4) 0.6621(3) 0.5296(2) 0.0285(11) Uani 1 1 d . . . . .
H109 H 0.460845 0.661692 0.499597 0.034 Uiso 1 1 calc R U . . .
C110 C 0.5324(4) 0.6327(3) 0.58852(19) 0.0260(11) Uani 1 1 d . . . . .
C111 C 0.6493(4) 0.5984(3) 0.61151(19) 0.0252(11) Uani 1 1 d . . . . .
C112 C 0.7309(4) 0.5688(3) 0.66888(19) 0.0259(11) Uani 1 1 d . . . . .
C113 C 0.8535(4) 0.5349(3) 0.6931(2) 0.0311(12) Uani 1 1 d . . . . .
H113 H 0.891357 0.528896 0.672950 0.037 Uiso 1 1 calc R U . . .
C114 C 0.9052(4) 0.5130(3) 0.7499(2) 0.0264(11) Uani 1 1 d . . . . .
H114 H 0.986408 0.489087 0.777118 0.032 Uiso 1 1 calc R U . . .
C115 C 0.8154(4) 0.5326(3) 0.76176(19) 0.0231(10) Uani 1 1 d . . . . .
C116 C 0.8327(4) 0.5164(3) 0.81448(18) 0.0237(10) Uani 1 1 d . . . . .
C117 C 0.7434(4) 0.5348(3) 0.82479(18) 0.0223(10) Uani 1 1 d . . . . .
C118 C 0.7589(4) 0.5172(3) 0.87940(18) 0.0237(10) Uani 1 1 d . . . . .
H118 H 0.828330 0.490027 0.913038 0.028 Uiso 1 1 calc R U . . .
C119 C 0.6557(4) 0.5467(3) 0.87359(19) 0.0240(10) Uani 1 1 d . . . . .
H119 H 0.639684 0.543900 0.902602 0.029 Uiso 1 1 calc R U . . .
C120 C 0.5756(4) 0.5825(3) 0.81651(19) 0.0234(10) Uani 1 1 d . . . . .
C121 C 0.4242(4) 0.6302(3) 0.8359(2) 0.0292(12) Uani 1 1 d . . . . .
C122 C 0.3073(4) 0.6013(3) 0.8201(2) 0.0368(13) Uani 1 1 d . . . . .
H122 H 0.254182 0.572098 0.784457 0.044 Uiso 1 1 calc R U . . .
C123 C 0.2678(5) 0.6146(4) 0.8557(3) 0.0527(17) Uani 1 1 d . . . . .
H123 H 0.186997 0.595679 0.843768 0.063 Uiso 1 1 calc R U . . .
C124 C 0.3446(6) 0.6548(4) 0.9080(3) 0.0548(18) Uani 1 1 d . . . . .
H124 H 0.317581 0.663218 0.932533 0.066 Uiso 1 1 calc R U . . .
C125 C 0.4616(5) 0.6833(3) 0.9252(2) 0.0471(15) Uani 1 1 d . . . . .
H125 H 0.515194 0.711204 0.961578 0.056 Uiso 1 1 calc R U . . .
C126 C 0.5000(5) 0.6709(3) 0.8889(2) 0.0337(12) Uani 1 1 d . . . . .
H126 H 0.580150 0.690722 0.900771 0.040 Uiso 1 1 calc R U . . .
C127 C 0.1551(4) 0.7392(3) 0.54145(18) 0.0251(11) Uani 1 1 d . . . . .
C128 C 0.0396(4) 0.6991(3) 0.5075(2) 0.0308(11) Uani 1 1 d . . . . .
H128 H 0.038523 0.646676 0.515580 0.037 Uiso 1 1 calc R U . . .
C129 C -0.0729(4) 0.7343(3) 0.4626(2) 0.0323(12) Uani 1 1 d . . . . .
H129 H -0.150573 0.705740 0.439963 0.039 Uiso 1 1 calc R U . . .
C130 C -0.0753(4) 0.8106(3) 0.4498(2) 0.0328(12) Uani 1 1 d . . . . .
H130 H -0.153885 0.834482 0.418876 0.039 Uiso 1 1 calc R U . . .
C131 C 0.0379(4) 0.8514(3) 0.4824(2) 0.0341(12) Uani 1 1 d . . . . .
H131 H 0.037881 0.903717 0.473611 0.041 Uiso 1 1 calc R U . . .
C132 C 0.1525(4) 0.8164(3) 0.5282(2) 0.0326(12) Uani 1 1 d . . . . .
H132 H 0.229849 0.845214 0.550731 0.039 Uiso 1 1 calc R U . . .
C133 C 0.6896(4) 0.5939(3) 0.57116(19) 0.0261(11) Uani 1 1 d . . . . .
C134 C 0.6814(4) 0.5261(3) 0.54309(18) 0.0285(11) Uani 1 1 d . . . . .
H134 H 0.651740 0.481287 0.550308 0.034 Uiso 1 1 calc R U . . .
C135 C 0.7160(4) 0.5230(3) 0.50469(19) 0.0318(12) Uani 1 1 d . . . . .
H135 H 0.707959 0.476557 0.485172 0.038 Uiso 1 1 calc R U . . .
C136 C 0.7618(4) 0.5868(3) 0.4950(2) 0.0342(12) Uani 1 1 d . . . . .
H136 H 0.788434 0.583991 0.469859 0.041 Uiso 1 1 calc R U . . .
C137 C 0.7694(5) 0.6550(3) 0.5215(2) 0.0386(13) Uani 1 1 d . . . . .
H137 H 0.798466 0.699650 0.513655 0.046 Uiso 1 1 calc R U . . .
C138 C 0.7342(4) 0.6580(3) 0.5598(2) 0.0347(12) Uani 1 1 d . . . . .
H138 H 0.740862 0.704830 0.578529 0.042 Uiso 1 1 calc R U . . .
C139 C 0.9546(4) 0.4763(3) 0.86387(19) 0.0263(11) Uani 1 1 d . . . . .
C140 C 0.9514(4) 0.4022(3) 0.8803(2) 0.0343(12) Uani 1 1 d . . . . .
H140 H 0.871442 0.376304 0.860877 0.041 Uiso 1 1 calc R U . . .
C141 C 1.0641(5) 0.3660(3) 0.9249(2) 0.0419(14) Uani 1 1 d . . . . .
H141 H 1.060565 0.315211 0.935477 0.050 Uiso 1 1 calc R U . . .
C142 C 1.1809(5) 0.4016(4) 0.9541(2) 0.0411(14) Uani 1 1 d . . . . .
H142 H 1.257833 0.375794 0.984413 0.049 Uiso 1 1 calc R U . . .
C143 C 1.1848(4) 0.4762(4) 0.9388(2) 0.0416(14) Uani 1 1 d . . . . .
H143 H 1.265001 0.502032 0.958857 0.050 Uiso 1 1 calc R U . . .
C144 C 1.0730(4) 0.5128(3) 0.8945(2) 0.0370(13) Uani 1 1 d . . . . .
H144 H 1.076735 0.564074 0.884768 0.044 Uiso 1 1 calc R U . . .
P21 P 0.41375(11) 0.36275(8) 0.74777(6) 0.0321(3) Uani 1 1 d . . . . .
C21A C 0.2063(8) 0.4363(5) 0.6433(4) 0.0363(17) Uani 0.536(6) 1 d D . P A 1
H21A H 0.147718 0.394589 0.636654 0.044 Uiso 0.536(6) 1 calc R U P A 1
H21B H 0.246586 0.421223 0.623858 0.044 Uiso 0.536(6) 1 calc R U P A 1
C21B C 0.1729(8) 0.4331(6) 0.6814(5) 0.0363(17) Uani 0.464(6) 1 d D . P A 2
H21C H 0.159407 0.429504 0.712716 0.044 Uiso 0.464(6) 1 calc R U P A 2
H21D H 0.143208 0.384816 0.658401 0.044 Uiso 0.464(6) 1 calc R U P A 2
C22A C 0.1257(13) 0.5082(9) 0.6122(6) 0.031(3) Uani 0.536(6) 1 d D . P A 1
H22A H 0.183269 0.550794 0.619317 0.037 Uiso 0.536(6) 1 calc R U P A 1
H22B H 0.065474 0.499244 0.568301 0.037 Uiso 0.536(6) 1 calc R U P A 1
C22B C 0.0950(13) 0.4984(8) 0.6398(6) 0.040(4) Uani 0.464(6) 1 d D . P A 2
H22C H 0.005606 0.493085 0.626547 0.049 Uiso 0.464(6) 1 calc R U P A 2
H22D H 0.129958 0.546227 0.663223 0.049 Uiso 0.464(6) 1 calc R U P A 2
C23A C 0.0502(10) 0.5297(9) 0.6352(5) 0.043(4) Uani 0.536(6) 1 d D . P A 1
H23A H -0.003966 0.574003 0.612940 0.064 Uiso 0.536(6) 1 calc R U P A 1
H23B H 0.109889 0.542211 0.678004 0.064 Uiso 0.536(6) 1 calc R U P A 1
H23C H -0.004342 0.486821 0.629574 0.064 Uiso 0.536(6) 1 calc R U P A 1
C23B C 0.090(2) 0.5072(15) 0.5849(8) 0.062(6) Uani 0.464(6) 1 d D . P A 2
H23D H 0.026302 0.546301 0.558647 0.092 Uiso 0.464(6) 1 calc R U P A 2
H23E H 0.064982 0.458633 0.563267 0.092 Uiso 0.464(6) 1 calc R U P A 2
H23F H 0.174758 0.522467 0.596746 0.092 Uiso 0.464(6) 1 calc R U P A 2
C201 C 0.3287(4) 0.2777(3) 0.7109(2) 0.0432(14) Uani 1 1 d . . . . .
H20A H 0.300751 0.278406 0.669437 0.065 Uiso 1 1 calc R U . . .
H20B H 0.253269 0.273908 0.710668 0.065 Uiso 1 1 calc R U . . .
H20C H 0.385204 0.233817 0.732097 0.065 Uiso 1 1 calc R U . . .
C202 C 0.5496(4) 0.3689(3) 0.7470(2) 0.0358(12) Uani 1 1 d . . . . .
H20D H 0.603731 0.412436 0.772294 0.043 Uiso 1 1 calc R U . . .
H20E H 0.601721 0.322009 0.765085 0.043 Uiso 1 1 calc R U . . .
C203 C 0.5135(4) 0.3791(3) 0.6833(2) 0.0404(13) Uani 1 1 d . . . . .
H20F H 0.443348 0.343131 0.655519 0.048 Uiso 1 1 calc R U . . .
H20G H 0.480327 0.431380 0.669106 0.048 Uiso 1 1 calc R U . . .
C204 C 0.6246(5) 0.3659(3) 0.6807(2) 0.0392(13) Uani 1 1 d . . . . .
H20H H 0.652808 0.312172 0.690931 0.047 Uiso 1 1 calc R U . . .
H20I H 0.697889 0.398670 0.710761 0.047 Uiso 1 1 calc R U . . .
C205 C 0.5874(5) 0.3834(3) 0.6191(2) 0.0441(14) Uani 1 1 d . . . . .
H20J H 0.515821 0.350381 0.589402 0.066 Uiso 1 1 calc R U . . .
H20K H 0.661325 0.374312 0.618773 0.066 Uiso 1 1 calc R U . . .
H20L H 0.560876 0.436795 0.609216 0.066 Uiso 1 1 calc R U . . .
C206 C 0.4686(4) 0.3606(3) 0.8245(2) 0.0392(13) Uani 1 1 d . . . . .
H20M H 0.526166 0.316142 0.844807 0.047 Uiso 1 1 calc R U . . .
H20N H 0.520466 0.406965 0.845159 0.047 Uiso 1 1 calc R U . . .
C207 C 0.3635(5) 0.3563(4) 0.8323(2) 0.0579(18) Uani 1 1 d . . . . .
H20O H 0.311741 0.309897 0.811871 0.069 Uiso 1 1 calc R U . . .
H20P H 0.305895 0.400775 0.812128 0.069 Uiso 1 1 calc R U . . .
C208 C 0.4113(5) 0.3547(3) 0.8969(2) 0.0488(15) Uani 1 1 d . . . . .
H20Q H 0.469478 0.310465 0.917105 0.059 Uiso 1 1 calc R U . . .
H20R H 0.336691 0.346871 0.897509 0.059 Uiso 1 1 calc R U . . .
C209 C 0.4819(6) 0.4257(4) 0.9323(2) 0.0599(17) Uani 1 1 d . . . . .
H20S H 0.428309 0.470487 0.910838 0.090 Uiso 1 1 calc R U . . .
H20T H 0.562930 0.429979 0.937194 0.090 Uiso 1 1 calc R U . . .
H20U H 0.500421 0.422735 0.971942 0.090 Uiso 1 1 calc R U . . .
C210 C 0.3110(4) 0.4438(3) 0.7101(2) 0.0328(12) Uani 1 1 d D . . . .
H21E H 0.269648 0.456073 0.729554 0.039 Uiso 0.536(6) 1 calc R U P A 1
H21F H 0.365819 0.487742 0.716648 0.039 Uiso 0.536(6) 1 calc R U P A 1
H21G H 0.342904 0.485702 0.739626 0.039 Uiso 0.464(6) 1 calc R U P A 2
H21H H 0.319967 0.460597 0.678870 0.039 Uiso 0.464(6) 1 calc R U P A 2
C301 C 1.0033(5) 0.2764(3) 0.7395(2) 0.0421(14) Uani 1 1 d . . . . .
C302 C 0.9275(5) 0.3285(4) 0.6950(2) 0.0496(15) Uani 1 1 d . . . . .
H302 H 0.889044 0.368452 0.702224 0.060 Uiso 1 1 calc R U . . .
C303 C 0.9054(5) 0.3247(3) 0.6404(2) 0.0474(15) Uani 1 1 d . . . . .
H303 H 0.852696 0.361810 0.610528 0.057 Uiso 1 1 calc R U . . .
C304 C 0.9593(4) 0.2674(3) 0.6288(2) 0.0407(14) Uani 1 1 d . . . . .
H304 H 0.944256 0.264570 0.591018 0.049 Uiso 1 1 calc R U . . .
C305 C 1.0348(5) 0.2143(3) 0.6723(3) 0.0446(14) Uani 1 1 d . . . . .
H305 H 1.072206 0.174271 0.664568 0.053 Uiso 1 1 calc R U . . .
C306 C 1.0572(5) 0.2185(3) 0.7274(2) 0.0447(14) Uani 1 1 d . . . . .
H306 H 1.110087 0.181400 0.757327 0.054 Uiso 1 1 calc R U . . .
C307 C 1.0271(6) 0.2815(4) 0.7992(2) 0.073(2) Uani 1 1 d . . . . .
H30A H 1.104848 0.311725 0.826872 0.110 Uiso 1 1 calc R U . . .
H30B H 1.038895 0.230146 0.815565 0.110 Uiso 1 1 calc R U . . .
H30C H 0.953265 0.305823 0.794035 0.110 Uiso 1 1 calc R U . . .


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
Fe11 N101 1.981(3) . ?
Fe11 N102 1.973(3) . ?
Fe11 N103 1.974(3) . ?
Fe11 N104 1.982(3) . ?
N101 C102 1.406(5) . ?
N101 C105 1.395(5) . ?
N102 C107 1.389(5) . ?
N102 C110 1.400(5) . ?
N103 C112 1.397(5) . ?
N103 C115 1.396(5) . ?
N104 C117 1.397(5) . ?
N104 C120 1.401(5) . ?
C101 C102 1.388(6) . ?
C101 C120 1.402(6) . ?
C101 C121 1.487(5) . ?
C102 C103 1.434(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.347(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.429(5) . ?
C105 C106 1.387(6) . ?
C106 C107 1.388(5) . ?
C106 C127 1.502(6) . ?
C107 C108 1.434(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.354(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.415(6) . ?
C110 C111 1.382(6) . ?
C111 C112 1.382(6) . ?
C111 C133 1.501(5) . ?
C112 C113 1.433(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.352(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.432(5) . ?
C115 C116 1.376(5) . ?
C116 C117 1.391(5) . ?
C116 C139 1.509(6) . ?
C117 C118 1.444(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.353(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.421(6) . ?
C121 C122 1.399(6) . ?
C121 C126 1.382(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.383(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.367(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.384(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.388(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.391(6) . ?
C127 C132 1.400(6) . ?
C128 H128 0.9500 . ?
C128 C129 1.373(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.381(7) . ?
C130 H130 0.9500 . ?
C130 C131 1.378(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.393(6) . ?
C133 C138 1.387(6) . ?
C134 H134 0.9500 . ?
C134 C135 1.389(6) . ?
C135 H135 0.9500 . ?
C135 C136 1.370(6) . ?
C136 H136 0.9500 . ?
C136 C137 1.380(7) . ?
C137 H137 0.9500 . ?
C137 C138 1.394(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.389(6) . ?
C139 C144 1.388(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.379(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.367(7) . ?
C142 H142 0.9500 . ?
C142 C143 1.389(7) . ?
C143 H143 0.9500 . ?
C143 C144 1.375(6) . ?
C144 H144 0.9500 . ?
P21 C201 1.772(5) . ?
P21 C202 1.783(4) . ?
P21 C206 1.803(5) . ?
P21 C210 1.796(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.533(15) . ?
C21A C210 1.512(9) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.508(14) . ?
C21B C210 1.473(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.508(12) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.499(14) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 C203 1.550(6) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 C204 1.507(6) . ?
C204 H20H 0.9900 . ?
C204 H20I 0.9900 . ?
C204 C205 1.507(6) . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C206 H20M 0.9900 . ?
C206 H20N 0.9900 . ?
C206 C207 1.509(6) . ?
C207 H20O 0.9900 . ?
C207 H20P 0.9900 . ?
C207 C208 1.510(7) . ?
C208 H20Q 0.9900 . ?
C208 H20R 0.9900 . ?
C208 C209 1.511(8) . ?
C209 H20S 0.9800 . ?
C209 H20T 0.9800 . ?
C209 H20U 0.9800 . ?
C210 H21E 0.9900 . ?
C210 H21F 0.9900 . ?
C210 H21G 0.9900 . ?
C210 H21H 0.9900 . ?
C301 C302 1.368(7) . ?
C301 C306 1.386(7) . ?
C301 C307 1.500(7) . ?
C302 H302 0.9500 . ?
C302 C303 1.370(7) . ?
C303 H303 0.9500 . ?
C303 C304 1.371(7) . ?
C304 H304 0.9500 . ?
C304 C305 1.367(7) . ?
C305 H305 0.9500 . ?
C305 C306 1.384(7) . ?
C306 H306 0.9500 . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 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
N101 Fe11 N104 89.89(13) . . ?
N102 Fe11 N101 89.95(14) . . ?
N102 Fe11 N103 90.13(14) . . ?
N102 Fe11 N104 179.32(16) . . ?
N103 Fe11 N101 178.02(16) . . ?
N103 Fe11 N104 90.01(14) . . ?
C102 N101 Fe11 127.8(3) . . ?
C105 N101 Fe11 127.6(3) . . ?
C105 N101 C102 104.5(3) . . ?
C107 N102 Fe11 127.9(3) . . ?
C107 N102 C110 103.9(3) . . ?
C110 N102 Fe11 128.2(3) . . ?
C112 N103 Fe11 127.3(3) . . ?
C115 N103 Fe11 128.0(3) . . ?
C115 N103 C112 104.7(3) . . ?
C117 N104 Fe11 127.1(3) . . ?
C117 N104 C120 104.7(3) . . ?
C120 N104 Fe11 128.1(3) . . ?
C102 C101 C120 123.2(4) . . ?
C102 C101 C121 118.5(4) . . ?
C120 C101 C121 118.3(4) . . ?
N101 C102 C103 109.9(4) . . ?
C101 C102 N101 125.6(4) . . ?
C101 C102 C103 124.5(4) . . ?
C102 C103 H103 126.3 . . ?
C104 C103 C102 107.5(4) . . ?
C104 C103 H103 126.3 . . ?
C103 C104 H104 126.1 . . ?
C103 C104 C105 107.8(4) . . ?
C105 C104 H104 126.1 . . ?
N101 C105 C104 110.3(3) . . ?
C106 C105 N101 125.4(4) . . ?
C106 C105 C104 124.3(4) . . ?
C105 C106 C107 123.4(4) . . ?
C105 C106 C127 117.7(4) . . ?
C107 C106 C127 118.8(4) . . ?
N102 C107 C108 110.9(4) . . ?
C106 C107 N102 125.6(4) . . ?
C106 C107 C108 123.5(4) . . ?
C107 C108 H108 126.7 . . ?
C109 C108 C107 106.7(4) . . ?
C109 C108 H108 126.7 . . ?
C108 C109 H109 126.2 . . ?
C108 C109 C110 107.7(4) . . ?
C110 C109 H109 126.2 . . ?
N102 C110 C109 110.9(4) . . ?
C111 C110 N102 124.4(4) . . ?
C111 C110 C109 124.7(4) . . ?
C110 C111 C112 124.4(4) . . ?
C110 C111 C133 117.2(4) . . ?
C112 C111 C133 118.4(4) . . ?
N103 C112 C113 110.2(4) . . ?
C111 C112 N103 125.5(4) . . ?
C111 C112 C113 124.3(4) . . ?
C112 C113 H113 126.3 . . ?
C114 C113 C112 107.4(4) . . ?
C114 C113 H113 126.3 . . ?
C113 C114 H114 126.2 . . ?
C113 C114 C115 107.6(4) . . ?
C115 C114 H114 126.2 . . ?
N103 C115 C114 110.2(4) . . ?
C116 C115 N103 125.4(4) . . ?
C116 C115 C114 124.4(4) . . ?
C115 C116 C117 123.6(4) . . ?
C115 C116 C139 118.5(4) . . ?
C117 C116 C139 117.9(4) . . ?
N104 C117 C118 109.9(3) . . ?
C116 C117 N104 125.8(4) . . ?
C116 C117 C118 124.3(4) . . ?
C117 C118 H118 126.5 . . ?
C119 C118 C117 107.0(4) . . ?
C119 C118 H118 126.5 . . ?
C118 C119 H119 126.0 . . ?
C118 C119 C120 108.0(4) . . ?
C120 C119 H119 126.0 . . ?
N104 C120 C101 125.2(4) . . ?
N104 C120 C119 110.3(4) . . ?
C101 C120 C119 124.6(4) . . ?
C122 C121 C101 120.6(4) . . ?
C126 C121 C101 121.6(4) . . ?
C126 C121 C122 117.7(4) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 C121 121.0(5) . . ?
C123 C122 H122 119.5 . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.2(5) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(5) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C125 121.5(5) . . ?
C121 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
C128 C127 C106 120.5(4) . . ?
C128 C127 C132 117.7(4) . . ?
C132 C127 C106 121.7(4) . . ?
C127 C128 H128 119.5 . . ?
C129 C128 C127 120.9(5) . . ?
C129 C128 H128 119.5 . . ?
C128 C129 H129 119.4 . . ?
C128 C129 C130 121.2(5) . . ?
C130 C129 H129 119.4 . . ?
C129 C130 H130 120.5 . . ?
C131 C130 C129 119.0(5) . . ?
C131 C130 H130 120.5 . . ?
C130 C131 H131 119.9 . . ?
C130 C131 C132 120.2(5) . . ?
C132 C131 H131 119.9 . . ?
C127 C132 H132 119.6 . . ?
C131 C132 C127 120.9(5) . . ?
C131 C132 H132 119.6 . . ?
C134 C133 C111 121.6(4) . . ?
C138 C133 C111 120.7(4) . . ?
C138 C133 C134 117.8(4) . . ?
C133 C134 H134 119.5 . . ?
C135 C134 C133 121.1(4) . . ?
C135 C134 H134 119.5 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.1(5) . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.3(4) . . ?
C137 C136 H136 119.9 . . ?
C136 C137 H137 120.3 . . ?
C136 C137 C138 119.5(5) . . ?
C138 C137 H137 120.3 . . ?
C133 C138 C137 121.3(5) . . ?
C133 C138 H138 119.3 . . ?
C137 C138 H138 119.3 . . ?
C140 C139 C116 121.0(4) . . ?
C144 C139 C116 120.8(4) . . ?
C144 C139 C140 118.2(4) . . ?
C139 C140 H140 119.9 . . ?
C141 C140 C139 120.1(5) . . ?
C141 C140 H140 119.9 . . ?
C140 C141 H141 119.2 . . ?
C142 C141 C140 121.6(5) . . ?
C142 C141 H141 119.2 . . ?
C141 C142 H142 120.6 . . ?
C141 C142 C143 118.7(5) . . ?
C143 C142 H142 120.6 . . ?
C142 C143 H143 119.9 . . ?
C144 C143 C142 120.1(5) . . ?
C144 C143 H143 119.9 . . ?
C139 C144 H144 119.4 . . ?
C143 C144 C139 121.2(5) . . ?
C143 C144 H144 119.4 . . ?
C201 P21 C202 108.7(2) . . ?
C201 P21 C206 109.6(3) . . ?
C201 P21 C210 110.1(2) . . ?
C202 P21 C206 109.2(2) . . ?
C202 P21 C210 109.8(2) . . ?
C210 P21 C206 109.5(2) . . ?
H21A C21A H21B 107.5 . . ?
C22A C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
C210 C21A H21A 108.4 . . ?
C210 C21A H21B 108.4 . . ?
C210 C21A C22A 115.3(8) . . ?
H21C C21B H21D 108.1 . . ?
C22B C21B H21C 109.5 . . ?
C22B C21B H21D 109.5 . . ?
C210 C21B H21C 109.5 . . ?
C210 C21B H21D 109.5 . . ?
C210 C21B C22B 110.8(9) . . ?
C21A C22A H22A 109.4 . . ?
C21A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
C23A C22A C21A 111.3(10) . . ?
C23A C22A H22A 109.4 . . ?
C23A C22A H22B 109.4 . . ?
C21B C22B H22C 107.9 . . ?
C21B C22B H22D 107.9 . . ?
H22C C22B H22D 107.2 . . ?
C23B C22B C21B 117.4(14) . . ?
C23B C22B H22C 107.9 . . ?
C23B C22B H22D 107.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
P21 C201 H20A 109.5 . . ?
P21 C201 H20B 109.5 . . ?
P21 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
P21 C202 H20D 108.8 . . ?
P21 C202 H20E 108.8 . . ?
H20D C202 H20E 107.7 . . ?
C203 C202 P21 113.7(3) . . ?
C203 C202 H20D 108.8 . . ?
C203 C202 H20E 108.8 . . ?
C202 C203 H20F 108.9 . . ?
C202 C203 H20G 108.9 . . ?
H20F C203 H20G 107.7 . . ?
C204 C203 C202 113.5(4) . . ?
C204 C203 H20F 108.9 . . ?
C204 C203 H20G 108.9 . . ?
C203 C204 H20H 109.4 . . ?
C203 C204 H20I 109.4 . . ?
C203 C204 C205 111.3(4) . . ?
H20H C204 H20I 108.0 . . ?
C205 C204 H20H 109.4 . . ?
C205 C204 H20I 109.4 . . ?
C204 C205 H20J 109.5 . . ?
C204 C205 H20K 109.5 . . ?
C204 C205 H20L 109.5 . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
P21 C206 H20M 108.5 . . ?
P21 C206 H20N 108.5 . . ?
H20M C206 H20N 107.5 . . ?
C207 C206 P21 115.2(3) . . ?
C207 C206 H20M 108.5 . . ?
C207 C206 H20N 108.5 . . ?
C206 C207 H20O 108.7 . . ?
C206 C207 H20P 108.7 . . ?
C206 C207 C208 114.4(4) . . ?
H20O C207 H20P 107.6 . . ?
C208 C207 H20O 108.7 . . ?
C208 C207 H20P 108.7 . . ?
C207 C208 H20Q 108.6 . . ?
C207 C208 H20R 108.6 . . ?
C207 C208 C209 114.6(5) . . ?
H20Q C208 H20R 107.6 . . ?
C209 C208 H20Q 108.6 . . ?
C209 C208 H20R 108.6 . . ?
C208 C209 H20S 109.5 . . ?
C208 C209 H20T 109.5 . . ?
C208 C209 H20U 109.5 . . ?
H20S C209 H20T 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
P21 C210 H21E 108.1 . . ?
P21 C210 H21F 108.1 . . ?
P21 C210 H21G 108.1 . . ?
P21 C210 H21H 108.1 . . ?
C21A C210 P21 116.9(5) . . ?
C21A C210 H21E 108.1 . . ?
C21A C210 H21F 108.1 . . ?
C21B C210 P21 116.8(5) . . ?
C21B C210 H21G 108.1 . . ?
C21B C210 H21H 108.1 . . ?
H21E C210 H21F 107.3 . . ?
H21G C210 H21H 107.3 . . ?
C302 C301 C306 117.7(5) . . ?
C302 C301 C307 121.4(5) . . ?
C306 C301 C307 121.0(5) . . ?
C301 C302 H302 119.1 . . ?
C301 C302 C303 121.9(5) . . ?
C303 C302 H302 119.1 . . ?
C302 C303 H303 119.9 . . ?
C302 C303 C304 120.2(5) . . ?
C304 C303 H303 119.9 . . ?
C303 C304 H304 120.4 . . ?
C305 C304 C303 119.2(5) . . ?
C305 C304 H304 120.4 . . ?
C304 C305 H305 119.8 . . ?
C304 C305 C306 120.5(5) . . ?
C306 C305 H305 119.8 . . ?
C301 C306 H306 119.7 . . ?
C305 C306 C301 120.6(5) . . ?
C305 C306 H306 119.7 . . ?
C301 C307 H30A 109.5 . . ?
C301 C307 H30B 109.5 . . ?
C301 C307 H30C 109.5 . . ?
H30A C307 H30B 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 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
Fe11 N101 C102 C101 -2.0(7) . . . . ?
Fe11 N101 C102 C103 178.0(3) . . . . ?
Fe11 N101 C105 C104 -179.0(3) . . . . ?
Fe11 N101 C105 C106 0.9(6) . . . . ?
Fe11 N102 C107 C106 2.4(6) . . . . ?
Fe11 N102 C107 C108 -177.1(3) . . . . ?
Fe11 N102 C110 C109 176.8(3) . . . . ?
Fe11 N102 C110 C111 -2.3(7) . . . . ?
Fe11 N103 C112 C111 -0.7(7) . . . . ?
Fe11 N103 C112 C113 179.3(3) . . . . ?
Fe11 N103 C115 C114 -179.1(3) . . . . ?
Fe11 N103 C115 C116 3.2(7) . . . . ?
Fe11 N104 C117 C116 4.2(6) . . . . ?
Fe11 N104 C117 C118 -176.9(3) . . . . ?
Fe11 N104 C120 C101 -3.1(6) . . . . ?
Fe11 N104 C120 C119 176.8(3) . . . . ?
N101 C102 C103 C104 1.6(5) . . . . ?
N101 C105 C106 C107 -2.0(7) . . . . ?
N101 C105 C106 C127 178.1(4) . . . . ?
N102 C107 C108 C109 -0.1(5) . . . . ?
N102 C110 C111 C112 -0.1(7) . . . . ?
N102 C110 C111 C133 -179.6(4) . . . . ?
N103 C112 C113 C114 -0.3(5) . . . . ?
N103 C115 C116 C117 -1.6(7) . . . . ?
N103 C115 C116 C139 178.2(4) . . . . ?
N104 C117 C118 C119 -1.5(5) . . . . ?
C101 C102 C103 C104 -178.4(4) . . . . ?
C101 C121 C122 C123 -175.0(5) . . . . ?
C101 C121 C126 C125 175.9(4) . . . . ?
C102 N101 C105 C104 -0.1(5) . . . . ?
C102 N101 C105 C106 179.8(4) . . . . ?
C102 C101 C120 N104 3.3(7) . . . . ?
C102 C101 C120 C119 -176.7(4) . . . . ?
C102 C101 C121 C122 59.9(6) . . . . ?
C102 C101 C121 C126 -116.4(5) . . . . ?
C102 C103 C104 C105 -1.6(5) . . . . ?
C103 C104 C105 N101 1.1(5) . . . . ?
C103 C104 C105 C106 -178.8(4) . . . . ?
C104 C105 C106 C107 178.0(4) . . . . ?
C104 C105 C106 C127 -1.9(7) . . . . ?
C105 N101 C102 C101 179.2(4) . . . . ?
C105 N101 C102 C103 -0.9(5) . . . . ?
C105 C106 C107 N102 0.3(7) . . . . ?
C105 C106 C107 C108 179.7(4) . . . . ?
C105 C106 C127 C128 -78.1(5) . . . . ?
C105 C106 C127 C132 101.7(5) . . . . ?
C106 C107 C108 C109 -179.5(4) . . . . ?
C106 C127 C128 C129 179.9(4) . . . . ?
C106 C127 C132 C131 179.8(4) . . . . ?
C107 N102 C110 C109 -0.8(5) . . . . ?
C107 N102 C110 C111 -179.9(4) . . . . ?
C107 C106 C127 C128 102.0(5) . . . . ?
C107 C106 C127 C132 -78.2(6) . . . . ?
C107 C108 C109 C110 -0.5(5) . . . . ?
C108 C109 C110 N102 0.8(5) . . . . ?
C108 C109 C110 C111 179.9(5) . . . . ?
C109 C110 C111 C112 -179.0(5) . . . . ?
C109 C110 C111 C133 1.5(7) . . . . ?
C110 N102 C107 C106 -180.0(4) . . . . ?
C110 N102 C107 C108 0.6(5) . . . . ?
C110 C111 C112 N103 1.6(8) . . . . ?
C110 C111 C112 C113 -178.4(5) . . . . ?
C110 C111 C133 C134 -103.9(5) . . . . ?
C110 C111 C133 C138 74.9(6) . . . . ?
C111 C112 C113 C114 179.8(5) . . . . ?
C111 C133 C134 C135 178.4(4) . . . . ?
C111 C133 C138 C137 -178.6(4) . . . . ?
C112 N103 C115 C114 0.1(5) . . . . ?
C112 N103 C115 C116 -177.6(4) . . . . ?
C112 C111 C133 C134 76.6(6) . . . . ?
C112 C111 C133 C138 -104.6(5) . . . . ?
C112 C113 C114 C115 0.4(5) . . . . ?
C113 C114 C115 N103 -0.3(5) . . . . ?
C113 C114 C115 C116 177.4(5) . . . . ?
C114 C115 C116 C117 -179.0(4) . . . . ?
C114 C115 C116 C139 0.8(7) . . . . ?
C115 N103 C112 C111 -180.0(4) . . . . ?
C115 N103 C112 C113 0.1(5) . . . . ?
C115 C116 C117 N104 -2.3(7) . . . . ?
C115 C116 C117 C118 179.0(4) . . . . ?
C115 C116 C139 C140 -112.0(5) . . . . ?
C115 C116 C139 C144 68.7(6) . . . . ?
C116 C117 C118 C119 177.4(4) . . . . ?
C116 C139 C140 C141 178.9(4) . . . . ?
C116 C139 C144 C143 -178.7(4) . . . . ?
C117 N104 C120 C101 177.6(4) . . . . ?
C117 N104 C120 C119 -2.4(5) . . . . ?
C117 C116 C139 C140 67.7(6) . . . . ?
C117 C116 C139 C144 -111.6(5) . . . . ?
C117 C118 C119 C120 -0.1(5) . . . . ?
C118 C119 C120 N104 1.6(5) . . . . ?
C118 C119 C120 C101 -178.5(4) . . . . ?
C120 N104 C117 C116 -176.5(4) . . . . ?
C120 N104 C117 C118 2.4(5) . . . . ?
C120 C101 C102 N101 -0.7(7) . . . . ?
C120 C101 C102 C103 179.4(4) . . . . ?
C120 C101 C121 C122 -121.2(5) . . . . ?
C120 C101 C121 C126 62.5(6) . . . . ?
C121 C101 C102 N101 178.1(4) . . . . ?
C121 C101 C102 C103 -1.8(7) . . . . ?
C121 C101 C120 N104 -175.5(4) . . . . ?
C121 C101 C120 C119 4.5(7) . . . . ?
C121 C122 C123 C124 -1.7(8) . . . . ?
C122 C121 C126 C125 -0.5(7) . . . . ?
C122 C123 C124 C125 0.8(9) . . . . ?
C123 C124 C125 C126 0.1(8) . . . . ?
C124 C125 C126 C121 -0.3(8) . . . . ?
C126 C121 C122 C123 1.5(7) . . . . ?
C127 C106 C107 N102 -179.8(4) . . . . ?
C127 C106 C107 C108 -0.4(7) . . . . ?
C127 C128 C129 C130 -0.2(7) . . . . ?
C128 C127 C132 C131 -0.3(6) . . . . ?
C128 C129 C130 C131 0.7(7) . . . . ?
C129 C130 C131 C132 -0.9(7) . . . . ?
C130 C131 C132 C127 0.7(7) . . . . ?
C132 C127 C128 C129 0.0(6) . . . . ?
C133 C111 C112 N103 -178.9(4) . . . . ?
C133 C111 C112 C113 1.1(7) . . . . ?
C133 C134 C135 C136 1.5(7) . . . . ?
C134 C133 C138 C137 0.2(7) . . . . ?
C134 C135 C136 C137 -2.3(7) . . . . ?
C135 C136 C137 C138 2.1(7) . . . . ?
C136 C137 C138 C133 -1.0(7) . . . . ?
C138 C133 C134 C135 -0.4(7) . . . . ?
C139 C116 C117 N104 178.0(4) . . . . ?
C139 C116 C117 C118 -0.8(7) . . . . ?
C139 C140 C141 C142 0.4(7) . . . . ?
C140 C139 C144 C143 2.0(7) . . . . ?
C140 C141 C142 C143 0.7(8) . . . . ?
C141 C142 C143 C144 -0.5(7) . . . . ?
C142 C143 C144 C139 -0.8(7) . . . . ?
C144 C139 C140 C141 -1.8(7) . . . . ?
P21 C202 C203 C204 -166.4(4) . . . . ?
P21 C206 C207 C208 -179.9(4) . . . . ?
C22A C21A C210 P21 -176.6(7) . . . . ?
C22B C21B C210 P21 -166.6(8) . . . . ?
C201 P21 C202 C203 66.2(4) . . . . ?
C201 P21 C206 C207 -61.7(5) . . . . ?
C201 P21 C210 C21A -29.5(5) . . . . ?
C201 P21 C210 C21B 32.3(6) . . . . ?
C202 P21 C206 C207 179.4(4) . . . . ?
C202 P21 C210 C21A 90.1(5) . . . . ?
C202 P21 C210 C21B 151.9(6) . . . . ?
C202 C203 C204 C205 -174.9(4) . . . . ?
C206 P21 C202 C203 -174.3(4) . . . . ?
C206 P21 C210 C21A -150.0(5) . . . . ?
C206 P21 C210 C21B -88.2(6) . . . . ?
C206 C207 C208 C209 63.7(7) . . . . ?
C210 P21 C202 C203 -54.2(4) . . . . ?
C210 P21 C206 C207 59.1(5) . . . . ?
C210 C21A C22A C23A -64.2(13) . . . . ?
C210 C21B C22B C23B 66.5(17) . . . . ?
C301 C302 C303 C304 0.3(9) . . . . ?
C302 C301 C306 C305 0.2(8) . . . . ?
C302 C303 C304 C305 0.1(8) . . . . ?
C303 C304 C305 C306 -0.3(8) . . . . ?
C304 C305 C306 C301 0.2(8) . . . . ?
C306 C301 C302 C303 -0.4(8) . . . . ?
C307 C301 C302 C303 179.7(5) . . . . ?
C307 C301 C306 C305 -180.0(5) . . . . ?

####################################################################### 
# 
# 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_exp_1534_int1
_database_code_depnum_ccdc_archive 'CCDC 2098886'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_chemical_oxdiff_formula         C65H58N8Ni11P1Br1
_diffrn_orient_matrix_UB_11      0.0285037000
_diffrn_orient_matrix_UB_12      0.0035081000
_diffrn_orient_matrix_UB_13      0.0309631000
_diffrn_orient_matrix_UB_21      -0.0204094000
_diffrn_orient_matrix_UB_22      -0.0376710000
_diffrn_orient_matrix_UB_23      0.0001071000
_diffrn_orient_matrix_UB_31      0.0579239000
_diffrn_orient_matrix_UB_32      -0.0150161000
_diffrn_orient_matrix_UB_33      0.0069998000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C64 H66 N4 Ni P'
_chemical_formula_moiety         'C44 H28 N4 Ni, C13 H30 P, C7 H8'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         980.88
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.027
_oxdiff_exptl_absorpt_empirical_full_min 0.975
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0766(4)
_cell_length_b                   17.4210(3)
_cell_length_c                   27.8842(10)
_cell_angle_alpha                90
_cell_angle_beta                 126.742(5)
_cell_angle_gamma                90
_cell_volume                     5090.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    11812
_cell_measurement_theta_min      1.8360
_cell_measurement_theta_max      29.1470
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.961
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   5.00   1.00  128.00    --  -12.20 -37.00-150.00   92
  2  ω    -76.00  25.00   1.00  128.00    --  -12.20 -19.00 -90.00  101
  3  ω    -67.00 -39.00   1.00  128.00    --  -12.20 -37.00   0.00   28
  4  ω    -30.00  13.00   1.00  128.00    --  -12.20 -57.00 150.00   43
  5  ω    -33.00  -6.00   1.00  128.00    --  -12.20 -57.00   0.00   27
;
_diffrn_reflns_number            39961
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_min         1.691
_diffrn_reflns_theta_max         29.696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12628
_reflns_number_gt                8428
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0190P)²+5.9448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12628
_refine_ls_number_parameters     679
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0343
0 1 0 0.0539
0 0 1 0.0769
1 0 -2 0.1560
-1 0 2 0.1499
0 0 -1 0.0820

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0003 -0.9989 -0.0004 -0.0035 0.0376 0.0150
0.0003 0.9989 0.0004 0.0035 -0.0376 -0.0150
-0.0997 -0.1001 1.0981 0.0308 0.0059 0.0034
0.9990 -0.0008 -1.9976 -0.0334 -0.0206 0.0439
-0.9990 0.0008 1.9976 0.0334 0.0206 -0.0439
-0.0002 0.0001 -0.9992 -0.0309 -0.0001 -0.0070

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C21A-C210 \\sim C21B-C210
 with sigma of 0.02
 C2-C22B \\sim C1-C22A
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 P21-C26A \\sim P21-C26B
 with sigma of 0.02
 C24A-C205 \\sim C24B-C205
 with sigma of 0.02
 C27B-C208 \\sim C27A-C208
 with sigma of 0.02
 C27B-C26B \\sim C27A-C26A
 with sigma of 0.02
 C23B-C202 \\sim C23A-C202
 with sigma of 0.02
 C24B-C23B \\sim C24A-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23B) = Uanis(C23A)
Uanis(C27B) = Uanis(C27A)
Uanis(C24A) = Uanis(C24B)
Uanis(C26B) = Uanis(C26A)
4. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=
 Sof(H22C)=Sof(H22D)=Sof(H21G)=Sof(H21H)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(H21E)=Sof(H21F)=FVAR(1)
 Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(H20F)=
 Sof(H20G)=Sof(H20K)=Sof(H20L)=Sof(H20M)=1-FVAR(2)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H20D)=
 Sof(H20E)=Sof(H20H)=Sof(H20I)=Sof(H20J)=FVAR(2)
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(H20P)=
 Sof(H20Q)=1-FVAR(3)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H20N)=
 Sof(H20O)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C26A(H26A,H26B),
 C26B(H26C,H26D), C27A(H27A,H27B), C27B(H27C,H27D), C202(H20D,H20E), C202(H20F,
 H20G), C208(H20N,H20O), C208(H20P,H20Q), C210(H21E,H21F), C210(H21G,H21H)
5.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C113(H113), C114(H114),
 C118(H118), C119(H119), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C302(H302), C303(H303),
 C304(H304), C305(H305), C306(H306)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C201(H20A,H20B,H20C), C205(H20H,H20I,H20J),
 C205(H20K,H20L,H20M), C209(H20R,H20S,H20T), C307(H30A,H30B,H30C)
;

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
Ni11 Ni 0.55379(3) 0.60742(2) 0.70237(2) 0.01852(9) Uani 1 1 d . . . . .
N101 N 0.7083(2) 0.56779(13) 0.71161(9) 0.0205(5) Uani 1 1 d . . . . .
N102 N 0.62765(19) 0.57252(12) 0.78619(9) 0.0196(5) Uani 1 1 d . . . . .
N103 N 0.4011(2) 0.64937(12) 0.69431(9) 0.0200(5) Uani 1 1 d . . . . .
N104 N 0.4806(2) 0.64298(12) 0.61925(9) 0.0205(5) Uani 1 1 d . . . . .
C101 C 0.6493(2) 0.59935(15) 0.61157(12) 0.0213(6) Uani 1 1 d . . . . .
C102 C 0.7312(2) 0.56856(15) 0.66906(11) 0.0202(6) Uani 1 1 d . . . . .
C103 C 0.8517(3) 0.53388(16) 0.69255(12) 0.0254(6) Uani 1 1 d . . . . .
H103 H 0.888730 0.527777 0.672087 0.030 Uiso 1 1 calc R U . . .
C104 C 0.9032(2) 0.51140(16) 0.74899(12) 0.0238(6) Uani 1 1 d . . . . .
H104 H 0.983014 0.486559 0.775787 0.029 Uiso 1 1 calc R U . . .
C105 C 0.8134(2) 0.53241(15) 0.76081(11) 0.0196(5) Uani 1 1 d . . . . .
C106 C 0.8302(2) 0.51625(15) 0.81436(11) 0.0206(6) Uani 1 1 d . . . . .
C107 C 0.7418(2) 0.53444(15) 0.82543(11) 0.0186(5) Uani 1 1 d . . . . .
C108 C 0.7585(2) 0.51765(15) 0.88027(11) 0.0216(6) Uani 1 1 d . . . . .
H108 H 0.828494 0.491394 0.914034 0.026 Uiso 1 1 calc R U . . .
C109 C 0.6561(2) 0.54621(15) 0.87465(11) 0.0205(6) Uani 1 1 d . . . . .
H109 H 0.640198 0.543446 0.903679 0.025 Uiso 1 1 calc R U . . .
C110 C 0.5753(2) 0.58163(15) 0.81670(11) 0.0189(5) Uani 1 1 d . . . . .
C111 C 0.4606(2) 0.61916(15) 0.79481(11) 0.0202(6) Uani 1 1 d . . . . .
C112 C 0.3792(2) 0.65067(15) 0.73724(11) 0.0194(5) Uani 1 1 d . . . . .
C113 C 0.2609(3) 0.68952(15) 0.71403(12) 0.0236(6) Uani 1 1 d . . . . .
H113 H 0.225475 0.698732 0.734900 0.028 Uiso 1 1 calc R U . . .
C114 C 0.2097(3) 0.71043(15) 0.65737(12) 0.0231(6) Uani 1 1 d . . . . .
H114 H 0.130840 0.736262 0.630588 0.028 Uiso 1 1 calc R U . . .
C115 C 0.2970(2) 0.68628(15) 0.64505(12) 0.0205(6) Uani 1 1 d . . . . .
C116 C 0.2790(2) 0.70038(15) 0.59103(11) 0.0211(6) Uani 1 1 d . . . . .
C117 C 0.3649(2) 0.67984(15) 0.57943(11) 0.0202(6) Uani 1 1 d . . . . .
C118 C 0.3449(3) 0.69274(16) 0.52331(12) 0.0240(6) Uani 1 1 d . . . . .
H118 H 0.273095 0.716965 0.488913 0.029 Uiso 1 1 calc R U . . .
C119 C 0.4470(3) 0.66406(16) 0.52868(11) 0.0235(6) Uani 1 1 d . . . . .
H119 H 0.460355 0.663960 0.498733 0.028 Uiso 1 1 calc R U . . .
C120 C 0.5320(2) 0.63359(15) 0.58837(11) 0.0206(6) Uani 1 1 d . . . . .
C121 C 0.6885(2) 0.59446(16) 0.57069(11) 0.0219(6) Uani 1 1 d . . . . .
C122 C 0.6813(3) 0.52597(17) 0.54348(12) 0.0259(6) Uani 1 1 d . . . . .
H122 H 0.651688 0.481027 0.550931 0.031 Uiso 1 1 calc R U . . .
C123 C 0.7168(3) 0.52212(17) 0.50541(12) 0.0282(6) Uani 1 1 d . . . . .
H123 H 0.710347 0.475007 0.486623 0.034 Uiso 1 1 calc R U . . .
C124 C 0.7615(3) 0.58714(18) 0.49507(13) 0.0299(7) Uani 1 1 d . . . . .
H124 H 0.787723 0.584495 0.469879 0.036 Uiso 1 1 calc R U . . .
C125 C 0.7679(3) 0.65592(18) 0.52131(13) 0.0321(7) Uani 1 1 d . . . . .
H125 H 0.797100 0.700812 0.513556 0.039 Uiso 1 1 calc R U . . .
C126 C 0.7319(3) 0.65953(17) 0.55897(13) 0.0292(7) Uani 1 1 d . . . . .
H126 H 0.736860 0.707021 0.576997 0.035 Uiso 1 1 calc R U . . .
C127 C 0.9513(2) 0.47654(16) 0.86292(11) 0.0222(6) Uani 1 1 d . . . . .
C128 C 0.9489(3) 0.40230(17) 0.88082(12) 0.0273(6) Uani 1 1 d . . . . .
H128 H 0.869615 0.376517 0.862258 0.033 Uiso 1 1 calc R U . . .
C129 C 1.0612(3) 0.36562(18) 0.92550(12) 0.0305(7) Uani 1 1 d . . . . .
H129 H 1.058174 0.315169 0.937533 0.037 Uiso 1 1 calc R U . . .
C130 C 1.1773(3) 0.40213(18) 0.95255(12) 0.0316(7) Uani 1 1 d . . . . .
H130 H 1.254137 0.376517 0.982521 0.038 Uiso 1 1 calc R U . . .
C131 C 1.1810(3) 0.47588(19) 0.93585(13) 0.0334(7) Uani 1 1 d . . . . .
H131 H 1.260622 0.501388 0.954619 0.040 Uiso 1 1 calc R U . . .
C132 C 1.0687(3) 0.51308(17) 0.89159(12) 0.0262(6) Uani 1 1 d . . . . .
H132 H 1.072170 0.564205 0.880775 0.031 Uiso 1 1 calc R U . . .
C133 C 0.4220(3) 0.62873(16) 0.83530(12) 0.0241(6) Uani 1 1 d . . . . .
C134 C 0.3065(3) 0.60039(18) 0.81981(13) 0.0313(7) Uani 1 1 d . . . . .
H134 H 0.253608 0.571296 0.784107 0.038 Uiso 1 1 calc R U . . .
C135 C 0.2670(3) 0.6138(2) 0.85545(15) 0.0408(8) Uani 1 1 d . . . . .
H135 H 0.186964 0.594649 0.843622 0.049 Uiso 1 1 calc R U . . .
C136 C 0.3435(3) 0.6546(2) 0.90798(15) 0.0439(9) Uani 1 1 d . . . . .
H136 H 0.316168 0.664071 0.932273 0.053 Uiso 1 1 calc R U . . .
C137 C 0.4596(3) 0.68166(18) 0.92493(14) 0.0381(8) Uani 1 1 d . . . . .
H137 H 0.513491 0.708757 0.961596 0.046 Uiso 1 1 calc R U . . .
C138 C 0.4988(3) 0.66972(17) 0.88899(12) 0.0291(7) Uani 1 1 d . . . . .
H138 H 0.578503 0.689559 0.900933 0.035 Uiso 1 1 calc R U . . .
C139 C 0.1574(2) 0.73911(16) 0.54224(11) 0.0213(6) Uani 1 1 d . . . . .
C140 C 0.0427(3) 0.69879(16) 0.50884(12) 0.0252(6) Uani 1 1 d . . . . .
H140 H 0.041450 0.646135 0.517326 0.030 Uiso 1 1 calc R U . . .
C141 C -0.0697(3) 0.73436(17) 0.46339(12) 0.0260(6) Uani 1 1 d . . . . .
H141 H -0.146926 0.705817 0.440987 0.031 Uiso 1 1 calc R U . . .
C142 C -0.0704(3) 0.81070(17) 0.45044(12) 0.0276(6) Uani 1 1 d . . . . .
H142 H -0.147744 0.834970 0.419489 0.033 Uiso 1 1 calc R U . . .
C143 C 0.0429(3) 0.85186(17) 0.48298(13) 0.0299(7) Uani 1 1 d . . . . .
H143 H 0.043237 0.904481 0.474154 0.036 Uiso 1 1 calc R U . . .
C144 C 0.1554(3) 0.81649(16) 0.52830(12) 0.0251(6) Uani 1 1 d . . . . .
H144 H 0.232492 0.845220 0.550269 0.030 Uiso 1 1 calc R U . . .
P21 P 0.41087(7) 0.36053(5) 0.74624(3) 0.02847(18) Uani 1 1 d D . . . .
C1 C 0.0487(6) 0.5286(4) 0.6354(3) 0.0352(17) Uani 0.529(6) 1 d D . P A 1
H1A H -0.002557 0.574336 0.614160 0.053 Uiso 0.529(6) 1 calc R U P A 1
H1B H 0.106948 0.539376 0.678397 0.053 Uiso 0.529(6) 1 calc R U P A 1
H1C H -0.007709 0.485956 0.628247 0.053 Uiso 0.529(6) 1 calc R U P A 1
C2 C 0.0854(11) 0.5045(7) 0.5854(4) 0.047(3) Uani 0.471(6) 1 d D . P A 2
H2A H 0.169993 0.520564 0.598051 0.070 Uiso 0.471(6) 1 calc R U P A 2
H2B H 0.022236 0.543506 0.558883 0.070 Uiso 0.471(6) 1 calc R U P A 2
H2C H 0.062711 0.455481 0.564069 0.070 Uiso 0.471(6) 1 calc R U P A 2
C21A C 0.2062(5) 0.4342(3) 0.6422(2) 0.0253(14) Uani 0.529(6) 1 d D . P A 1
H21A H 0.149548 0.391422 0.635940 0.030 Uiso 0.529(6) 1 calc R U P A 1
H21B H 0.245246 0.420595 0.622023 0.030 Uiso 0.529(6) 1 calc R U P A 1
C21B C 0.1703(5) 0.4294(4) 0.6803(3) 0.0342(18) Uani 0.471(6) 1 d D . P A 2
H21C H 0.159814 0.423349 0.712402 0.041 Uiso 0.471(6) 1 calc R U P A 2
H21D H 0.141737 0.381241 0.656754 0.041 Uiso 0.471(6) 1 calc R U P A 2
C22A C 0.1250(7) 0.5072(4) 0.6129(3) 0.0272(16) Uani 0.529(6) 1 d D . P A 1
H22A H 0.181980 0.550526 0.620552 0.033 Uiso 0.529(6) 1 calc R U P A 1
H22B H 0.065638 0.499368 0.569086 0.033 Uiso 0.529(6) 1 calc R U P A 1
C22B C 0.0873(7) 0.4951(4) 0.6398(3) 0.0323(18) Uani 0.471(6) 1 d D . P A 2
H22C H -0.001108 0.486619 0.626374 0.039 Uiso 0.471(6) 1 calc R U P A 2
H22D H 0.118406 0.543409 0.663165 0.039 Uiso 0.471(6) 1 calc R U P A 2
C23A C 0.5110(3) 0.3793(2) 0.68267(15) 0.0306(8) Uani 0.864(4) 1 d D . P B 1
H23A H 0.440367 0.343938 0.654630 0.037 Uiso 0.864(4) 1 calc R U P B 1
H23B H 0.479876 0.432483 0.669467 0.037 Uiso 0.864(4) 1 calc R U P B 1
C23B C 0.5986(19) 0.3514(12) 0.7155(8) 0.0306(8) Uani 0.136(4) 1 d D . P B 2
H23C H 0.588698 0.296143 0.705434 0.037 Uiso 0.136(4) 1 calc R U P B 2
H23D H 0.690636 0.364081 0.740288 0.037 Uiso 0.136(4) 1 calc R U P B 2
C24A C 0.6215(3) 0.3651(2) 0.68012(14) 0.0295(8) Uani 0.864(4) 1 d D . P B 1
H24A H 0.695337 0.397023 0.710494 0.035 Uiso 0.864(4) 1 calc R U P B 1
H24B H 0.647365 0.310513 0.689009 0.035 Uiso 0.864(4) 1 calc R U P B 1
C24B C 0.5280(19) 0.3984(13) 0.6589(8) 0.0295(8) Uani 0.136(4) 1 d D . P B 2
H24C H 0.535848 0.453472 0.669416 0.035 Uiso 0.136(4) 1 calc R U P B 2
H24D H 0.436335 0.384797 0.634218 0.035 Uiso 0.136(4) 1 calc R U P B 2
C26A C 0.4668(3) 0.3608(2) 0.82402(14) 0.0291(8) Uani 0.846(4) 1 d D . P C 1
H26A H 0.523893 0.316262 0.844952 0.035 Uiso 0.846(4) 1 calc R U P C 1
H26B H 0.517559 0.407940 0.843802 0.035 Uiso 0.846(4) 1 calc R U P C 1
C26B C 0.3931(18) 0.3242(10) 0.7999(7) 0.0291(8) Uani 0.154(4) 1 d D . P C 2
H26C H 0.301976 0.313700 0.781012 0.035 Uiso 0.154(4) 1 calc R U P C 2
H26D H 0.441132 0.275518 0.816754 0.035 Uiso 0.154(4) 1 calc R U P C 2
C27A C 0.3590(4) 0.3575(3) 0.83086(16) 0.0416(10) Uani 0.846(4) 1 d D . P C 1
H27A H 0.301970 0.402259 0.810478 0.050 Uiso 0.846(4) 1 calc R U P C 1
H27B H 0.307975 0.310390 0.811394 0.050 Uiso 0.846(4) 1 calc R U P C 1
C27B C 0.444(2) 0.3838(12) 0.8499(8) 0.0416(10) Uani 0.154(4) 1 d D . P C 2
H27C H 0.405073 0.434380 0.832126 0.050 Uiso 0.154(4) 1 calc R U P C 2
H27D H 0.537854 0.388886 0.872165 0.050 Uiso 0.154(4) 1 calc R U P C 2
C201 C 0.3283(3) 0.27571(18) 0.71003(15) 0.0458(9) Uani 1 1 d . . . . .
H20A H 0.310326 0.273428 0.670517 0.069 Uiso 1 1 calc R U . . .
H20B H 0.247892 0.274750 0.705373 0.069 Uiso 1 1 calc R U . . .
H20C H 0.380597 0.231459 0.733923 0.069 Uiso 1 1 calc R U . . .
C202 C 0.5494(3) 0.36716(18) 0.74822(14) 0.0347(7) Uani 1 1 d D . . . .
H20D H 0.602747 0.410734 0.774025 0.042 Uiso 0.864(4) 1 calc R U P B 1
H20E H 0.600368 0.319584 0.765703 0.042 Uiso 0.864(4) 1 calc R U P B 1
H20F H 0.570082 0.422375 0.757203 0.042 Uiso 0.136(4) 1 calc R U P B 2
H20G H 0.613280 0.340915 0.786522 0.042 Uiso 0.136(4) 1 calc R U P B 2
C205 C 0.5824(3) 0.38486(19) 0.61903(14) 0.0397(8) Uani 1 1 d D . . . .
H20H H 0.509888 0.352787 0.589185 0.060 Uiso 0.864(4) 1 calc R U P B 1
H20I H 0.654099 0.375665 0.617289 0.060 Uiso 0.864(4) 1 calc R U P B 1
H20J H 0.557776 0.439072 0.610621 0.060 Uiso 0.864(4) 1 calc R U P B 1
H20K H 0.535685 0.417986 0.583595 0.060 Uiso 0.136(4) 1 calc R U P B 2
H20L H 0.570336 0.331039 0.606486 0.060 Uiso 0.136(4) 1 calc R U P B 2
H20M H 0.673511 0.397547 0.643429 0.060 Uiso 0.136(4) 1 calc R U P B 2
C208 C 0.4113(3) 0.3576(2) 0.89626(14) 0.0441(8) Uani 1 1 d D . . . .
H20N H 0.338536 0.349773 0.897969 0.053 Uiso 0.846(4) 1 calc R U P C 1
H20O H 0.467944 0.312494 0.915487 0.053 Uiso 0.846(4) 1 calc R U P C 1
H20P H 0.319161 0.358936 0.878270 0.053 Uiso 0.154(4) 1 calc R U P C 2
H20Q H 0.450021 0.308102 0.916629 0.053 Uiso 0.154(4) 1 calc R U P C 2
C209 C 0.4835(4) 0.4263(2) 0.93358(15) 0.0488(9) Uani 1 1 d . . . . .
H20R H 0.435278 0.472964 0.912412 0.073 Uiso 1 1 calc R U . . .
H20S H 0.566805 0.428204 0.941014 0.073 Uiso 1 1 calc R U . . .
H20T H 0.495832 0.422937 0.971815 0.073 Uiso 1 1 calc R U . . .
C210 C 0.3100(3) 0.44255(17) 0.70814(13) 0.0301(7) Uani 1 1 d D . . . .
H21E H 0.269845 0.456338 0.727815 0.036 Uiso 0.529(6) 1 calc R U P A 1
H21F H 0.364911 0.486179 0.713914 0.036 Uiso 0.529(6) 1 calc R U P A 1
H21G H 0.341550 0.485527 0.736963 0.036 Uiso 0.471(6) 1 calc R U P A 2
H21H H 0.317642 0.458342 0.676282 0.036 Uiso 0.471(6) 1 calc R U P A 2
C301 C 1.0013(3) 0.27388(19) 0.73945(13) 0.0331(7) Uani 1 1 d . . . . .
C302 C 1.0595(3) 0.21888(18) 0.72763(14) 0.0352(7) Uani 1 1 d . . . . .
H302 H 1.116049 0.182925 0.757818 0.042 Uiso 1 1 calc R U . . .
C303 C 1.0368(3) 0.21550(17) 0.67260(14) 0.0322(7) Uani 1 1 d . . . . .
H303 H 1.077631 0.177292 0.665227 0.039 Uiso 1 1 calc R U . . .
C304 C 0.9557(3) 0.26677(18) 0.62849(13) 0.0327(7) Uani 1 1 d . . . . .
H304 H 0.939387 0.263906 0.590451 0.039 Uiso 1 1 calc R U . . .
C305 C 0.8980(3) 0.32256(19) 0.63981(14) 0.0387(8) Uani 1 1 d . . . . .
H305 H 0.842672 0.358877 0.609675 0.046 Uiso 1 1 calc R U . . .
C306 C 0.9205(3) 0.32583(19) 0.69508(14) 0.0376(8) Uani 1 1 d . . . . .
H306 H 0.879807 0.364213 0.702450 0.045 Uiso 1 1 calc R U . . .
C307 C 1.0269(4) 0.2785(3) 0.79993(15) 0.0585(11) Uani 1 1 d . . . . .
H30A H 1.035155 0.226609 0.815373 0.088 Uiso 1 1 calc R U . . .
H30B H 0.956046 0.305067 0.795883 0.088 Uiso 1 1 calc R U . . .
H30C H 1.106257 0.306995 0.827730 0.088 Uiso 1 1 calc R U . . .


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
Ni11 N101 2.001(2) . ?
Ni11 N102 2.016(2) . ?
Ni11 N103 2.009(2) . ?
Ni11 N104 2.004(2) . ?
N101 C102 1.387(3) . ?
N101 C105 1.377(3) . ?
N102 C107 1.382(3) . ?
N102 C110 1.383(3) . ?
N103 C112 1.387(3) . ?
N103 C115 1.384(3) . ?
N104 C117 1.387(3) . ?
N104 C120 1.384(3) . ?
C101 C102 1.397(4) . ?
C101 C120 1.392(4) . ?
C101 C121 1.507(3) . ?
C102 C103 1.428(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.348(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.443(3) . ?
C105 C106 1.402(3) . ?
C106 C107 1.400(3) . ?
C106 C127 1.502(4) . ?
C107 C108 1.439(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.347(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.437(3) . ?
C110 C111 1.399(3) . ?
C111 C112 1.402(3) . ?
C111 C133 1.496(3) . ?
C112 C113 1.440(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.346(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.437(4) . ?
C115 C116 1.401(3) . ?
C116 C117 1.389(4) . ?
C116 C139 1.499(4) . ?
C117 C118 1.442(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.347(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.440(4) . ?
C121 C122 1.386(4) . ?
C121 C126 1.391(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.391(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.382(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.380(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.386(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.394(4) . ?
C127 C132 1.390(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.389(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.381(4) . ?
C130 H130 0.9500 . ?
C130 C131 1.378(4) . ?
C131 H131 0.9500 . ?
C131 C132 1.390(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.390(4) . ?
C133 C138 1.400(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.387(4) . ?
C135 H135 0.9500 . ?
C135 C136 1.378(5) . ?
C136 H136 0.9500 . ?
C136 C137 1.376(5) . ?
C137 H137 0.9500 . ?
C137 C138 1.387(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.393(4) . ?
C139 C144 1.399(4) . ?
C140 H140 0.9500 . ?
C140 C141 1.386(4) . ?
C141 H141 0.9500 . ?
C141 C142 1.377(4) . ?
C142 H142 0.9500 . ?
C142 C143 1.387(4) . ?
C143 H143 0.9500 . ?
C143 C144 1.385(4) . ?
C144 H144 0.9500 . ?
P21 C26A 1.828(3) . ?
P21 C26B 1.764(13) . ?
P21 C201 1.750(3) . ?
P21 C202 1.783(3) . ?
P21 C210 1.798(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C22A 1.507(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C22B 1.510(9) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.541(8) . ?
C21A C210 1.502(5) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.516(9) . ?
C21B C210 1.516(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.509(4) . ?
C23A C202 1.594(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.506(17) . ?
C23B C202 1.422(15) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C205 1.497(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C205 1.657(15) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.532(5) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.533(17) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C208 1.517(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C208 1.655(15) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C205 H20M 0.9800 . ?
C208 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C208 H20Q 0.9900 . ?
C208 C209 1.494(5) . ?
C209 H20R 0.9800 . ?
C209 H20S 0.9800 . ?
C209 H20T 0.9800 . ?
C210 H21E 0.9900 . ?
C210 H21F 0.9900 . ?
C210 H21G 0.9900 . ?
C210 H21H 0.9900 . ?
C301 C302 1.381(4) . ?
C301 C306 1.379(4) . ?
C301 C307 1.512(4) . ?
C302 H302 0.9500 . ?
C302 C303 1.378(4) . ?
C303 H303 0.9500 . ?
C303 C304 1.369(4) . ?
C304 H304 0.9500 . ?
C304 C305 1.378(4) . ?
C305 H305 0.9500 . ?
C305 C306 1.387(4) . ?
C306 H306 0.9500 . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 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
N101 Ni11 N102 90.01(8) . . ?
N101 Ni11 N103 178.64(9) . . ?
N101 Ni11 N104 90.15(8) . . ?
N103 Ni11 N102 89.66(8) . . ?
N104 Ni11 N102 179.56(9) . . ?
N104 Ni11 N103 90.17(8) . . ?
C102 N101 Ni11 127.23(17) . . ?
C105 N101 Ni11 127.74(16) . . ?
C105 N101 C102 105.0(2) . . ?
C107 N102 Ni11 127.16(16) . . ?
C107 N102 C110 105.4(2) . . ?
C110 N102 Ni11 127.46(17) . . ?
C112 N103 Ni11 127.85(17) . . ?
C115 N103 Ni11 127.00(16) . . ?
C115 N103 C112 105.1(2) . . ?
C117 N104 Ni11 127.38(16) . . ?
C120 N104 Ni11 127.54(17) . . ?
C120 N104 C117 105.0(2) . . ?
C102 C101 C121 118.2(2) . . ?
C120 C101 C102 125.0(2) . . ?
C120 C101 C121 116.8(2) . . ?
N101 C102 C101 125.1(2) . . ?
N101 C102 C103 110.3(2) . . ?
C101 C102 C103 124.5(2) . . ?
C102 C103 H103 126.2 . . ?
C104 C103 C102 107.6(2) . . ?
C104 C103 H103 126.2 . . ?
C103 C104 H104 126.7 . . ?
C103 C104 C105 106.7(2) . . ?
C105 C104 H104 126.7 . . ?
N101 C105 C104 110.4(2) . . ?
N101 C105 C106 125.3(2) . . ?
C106 C105 C104 124.2(2) . . ?
C105 C106 C127 117.5(2) . . ?
C107 C106 C105 124.5(2) . . ?
C107 C106 C127 118.0(2) . . ?
N102 C107 C106 125.3(2) . . ?
N102 C107 C108 110.1(2) . . ?
C106 C107 C108 124.6(2) . . ?
C107 C108 H108 126.5 . . ?
C109 C108 C107 107.0(2) . . ?
C109 C108 H108 126.5 . . ?
C108 C109 H109 126.3 . . ?
C108 C109 C110 107.5(2) . . ?
C110 C109 H109 126.3 . . ?
N102 C110 C109 109.9(2) . . ?
N102 C110 C111 125.6(2) . . ?
C111 C110 C109 124.5(2) . . ?
C110 C111 C112 124.3(2) . . ?
C110 C111 C133 118.7(2) . . ?
C112 C111 C133 116.9(2) . . ?
N103 C112 C111 125.1(2) . . ?
N103 C112 C113 109.9(2) . . ?
C111 C112 C113 125.0(2) . . ?
C112 C113 H113 126.2 . . ?
C114 C113 C112 107.5(2) . . ?
C114 C113 H113 126.2 . . ?
C113 C114 H114 126.5 . . ?
C113 C114 C115 107.0(2) . . ?
C115 C114 H114 126.5 . . ?
N103 C115 C114 110.4(2) . . ?
N103 C115 C116 125.5(2) . . ?
C116 C115 C114 124.0(2) . . ?
C115 C116 C139 117.3(2) . . ?
C117 C116 C115 124.5(2) . . ?
C117 C116 C139 118.1(2) . . ?
N104 C117 C116 125.4(2) . . ?
N104 C117 C118 110.1(2) . . ?
C116 C117 C118 124.5(2) . . ?
C117 C118 H118 126.4 . . ?
C119 C118 C117 107.3(2) . . ?
C119 C118 H118 126.4 . . ?
C118 C119 H119 126.4 . . ?
C118 C119 C120 107.1(2) . . ?
C120 C119 H119 126.4 . . ?
N104 C120 C101 124.9(2) . . ?
N104 C120 C119 110.4(2) . . ?
C101 C120 C119 124.7(2) . . ?
C122 C121 C101 121.3(2) . . ?
C122 C121 C126 118.5(2) . . ?
C126 C121 C101 120.2(2) . . ?
C121 C122 H122 119.5 . . ?
C121 C122 C123 120.9(3) . . ?
C123 C122 H122 119.5 . . ?
C122 C123 H123 120.2 . . ?
C124 C123 C122 119.7(3) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 C123 120.1(3) . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 120.0(3) . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.8(3) . . ?
C125 C126 H126 119.6 . . ?
C128 C127 C106 120.8(2) . . ?
C132 C127 C106 120.9(2) . . ?
C132 C127 C128 118.2(3) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 C127 120.7(3) . . ?
C129 C128 H128 119.7 . . ?
C128 C129 H129 119.8 . . ?
C130 C129 C128 120.3(3) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 H130 120.2 . . ?
C131 C130 C129 119.6(3) . . ?
C131 C130 H130 120.2 . . ?
C130 C131 H131 119.9 . . ?
C130 C131 C132 120.2(3) . . ?
C132 C131 H131 119.9 . . ?
C127 C132 C131 120.9(3) . . ?
C127 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C134 C133 C111 121.3(3) . . ?
C134 C133 C138 117.6(2) . . ?
C138 C133 C111 121.0(2) . . ?
C133 C134 H134 119.4 . . ?
C135 C134 C133 121.3(3) . . ?
C135 C134 H134 119.4 . . ?
C134 C135 H135 119.9 . . ?
C136 C135 C134 120.3(3) . . ?
C136 C135 H135 119.9 . . ?
C135 C136 H136 120.3 . . ?
C137 C136 C135 119.4(3) . . ?
C137 C136 H136 120.3 . . ?
C136 C137 H137 119.7 . . ?
C136 C137 C138 120.6(3) . . ?
C138 C137 H137 119.7 . . ?
C133 C138 H138 119.6 . . ?
C137 C138 C133 120.7(3) . . ?
C137 C138 H138 119.6 . . ?
C140 C139 C116 120.9(2) . . ?
C140 C139 C144 117.8(2) . . ?
C144 C139 C116 121.3(2) . . ?
C139 C140 H140 119.5 . . ?
C141 C140 C139 121.0(3) . . ?
C141 C140 H140 119.5 . . ?
C140 C141 H141 119.7 . . ?
C142 C141 C140 120.6(3) . . ?
C142 C141 H141 119.7 . . ?
C141 C142 H142 120.3 . . ?
C141 C142 C143 119.4(3) . . ?
C143 C142 H142 120.3 . . ?
C142 C143 H143 119.9 . . ?
C144 C143 C142 120.2(3) . . ?
C144 C143 H143 119.9 . . ?
C139 C144 H144 119.5 . . ?
C143 C144 C139 121.0(3) . . ?
C143 C144 H144 119.5 . . ?
C26B P21 C202 130.1(6) . . ?
C26B P21 C210 111.4(6) . . ?
C201 P21 C26A 110.97(17) . . ?
C201 P21 C26B 80.7(6) . . ?
C201 P21 C202 109.69(16) . . ?
C201 P21 C210 110.42(15) . . ?
C202 P21 C26A 106.57(15) . . ?
C202 P21 C210 109.83(14) . . ?
C210 P21 C26A 109.28(15) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22A C1 H1A 109.5 . . ?
C22A C1 H1B 109.5 . . ?
C22A C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22B C2 H2A 109.5 . . ?
C22B C2 H2B 109.5 . . ?
C22B C2 H2C 109.5 . . ?
H21A C21A H21B 107.7 . . ?
C22A C21A H21A 108.8 . . ?
C22A C21A H21B 108.8 . . ?
C210 C21A H21A 108.8 . . ?
C210 C21A H21B 108.8 . . ?
C210 C21A C22A 113.7(4) . . ?
H21C C21B H21D 107.9 . . ?
C22B C21B H21C 109.2 . . ?
C22B C21B H21D 109.2 . . ?
C210 C21B H21C 109.2 . . ?
C210 C21B H21D 109.2 . . ?
C210 C21B C22B 112.0(5) . . ?
C1 C22A C21A 113.6(6) . . ?
C1 C22A H22A 108.8 . . ?
C1 C22A H22B 108.8 . . ?
C21A C22A H22A 108.8 . . ?
C21A C22A H22B 108.8 . . ?
H22A C22A H22B 107.7 . . ?
C2 C22B C21B 113.8(7) . . ?
C2 C22B H22C 108.8 . . ?
C2 C22B H22D 108.8 . . ?
C21B C22B H22C 108.8 . . ?
C21B C22B H22D 108.8 . . ?
H22C C22B H22D 107.7 . . ?
H23A C23A H23B 107.9 . . ?
C24A C23A H23A 109.2 . . ?
C24A C23A H23B 109.2 . . ?
C24A C23A C202 112.3(3) . . ?
C202 C23A H23A 109.2 . . ?
C202 C23A H23B 109.2 . . ?
H23C C23B H23D 108.2 . . ?
C24B C23B H23C 109.7 . . ?
C24B C23B H23D 109.7 . . ?
C202 C23B H23C 109.7 . . ?
C202 C23B H23D 109.7 . . ?
C202 C23B C24B 109.8(13) . . ?
C23A C24A H24A 109.8 . . ?
C23A C24A H24B 109.8 . . ?
H24A C24A H24B 108.3 . . ?
C205 C24A C23A 109.4(3) . . ?
C205 C24A H24A 109.8 . . ?
C205 C24A H24B 109.8 . . ?
C23B C24B H24C 109.1 . . ?
C23B C24B H24D 109.1 . . ?
C23B C24B C205 112.7(12) . . ?
H24C C24B H24D 107.8 . . ?
C205 C24B H24C 109.1 . . ?
C205 C24B H24D 109.1 . . ?
P21 C26A H26A 108.8 . . ?
P21 C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
C27A C26A P21 113.8(2) . . ?
C27A C26A H26A 108.8 . . ?
C27A C26A H26B 108.8 . . ?
P21 C26B H26C 110.0 . . ?
P21 C26B H26D 110.0 . . ?
H26C C26B H26D 108.3 . . ?
C27B C26B P21 108.6(11) . . ?
C27B C26B H26C 110.0 . . ?
C27B C26B H26D 110.0 . . ?
C26A C27A H27A 109.4 . . ?
C26A C27A H27B 109.4 . . ?
H27A C27A H27B 108.0 . . ?
C208 C27A C26A 111.3(3) . . ?
C208 C27A H27A 109.4 . . ?
C208 C27A H27B 109.4 . . ?
C26B C27B H27C 109.6 . . ?
C26B C27B H27D 109.6 . . ?
C26B C27B C208 110.3(12) . . ?
H27C C27B H27D 108.1 . . ?
C208 C27B H27C 109.6 . . ?
C208 C27B H27D 109.6 . . ?
P21 C201 H20A 109.5 . . ?
P21 C201 H20B 109.5 . . ?
P21 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
P21 C202 H20D 109.5 . . ?
P21 C202 H20E 109.5 . . ?
P21 C202 H20F 100.9 . . ?
P21 C202 H20G 100.9 . . ?
C23A C202 P21 110.9(2) . . ?
C23A C202 H20D 109.5 . . ?
C23A C202 H20E 109.5 . . ?
C23B C202 P21 144.0(9) . . ?
C23B C202 H20F 100.9 . . ?
C23B C202 H20G 100.9 . . ?
H20D C202 H20E 108.1 . . ?
H20F C202 H20G 104.4 . . ?
C24A C205 H20H 109.5 . . ?
C24A C205 H20I 109.5 . . ?
C24A C205 H20J 109.5 . . ?
C24B C205 H20K 109.5 . . ?
C24B C205 H20L 109.5 . . ?
C24B C205 H20M 109.5 . . ?
H20H C205 H20I 109.5 . . ?
H20H C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
H20K C205 H20L 109.5 . . ?
H20K C205 H20M 109.5 . . ?
H20L C205 H20M 109.5 . . ?
C27A C208 H20N 107.6 . . ?
C27A C208 H20O 107.6 . . ?
C27B C208 H20P 113.9 . . ?
C27B C208 H20Q 113.9 . . ?
H20N C208 H20O 107.1 . . ?
H20P C208 H20Q 111.1 . . ?
C209 C208 C27A 118.8(3) . . ?
C209 C208 C27B 88.4(7) . . ?
C209 C208 H20N 107.6 . . ?
C209 C208 H20O 107.6 . . ?
C209 C208 H20P 113.9 . . ?
C209 C208 H20Q 113.9 . . ?
C208 C209 H20R 109.5 . . ?
C208 C209 H20S 109.5 . . ?
C208 C209 H20T 109.5 . . ?
H20R C209 H20S 109.5 . . ?
H20R C209 H20T 109.5 . . ?
H20S C209 H20T 109.5 . . ?
P21 C210 H21E 108.1 . . ?
P21 C210 H21F 108.1 . . ?
P21 C210 H21G 108.6 . . ?
P21 C210 H21H 108.6 . . ?
C21A C210 P21 116.9(3) . . ?
C21A C210 H21E 108.1 . . ?
C21A C210 H21F 108.1 . . ?
C21B C210 P21 114.6(3) . . ?
C21B C210 H21G 108.6 . . ?
C21B C210 H21H 108.6 . . ?
H21E C210 H21F 107.3 . . ?
H21G C210 H21H 107.6 . . ?
C302 C301 C307 121.1(3) . . ?
C306 C301 C302 118.5(3) . . ?
C306 C301 C307 120.3(3) . . ?
C301 C302 H302 119.6 . . ?
C303 C302 C301 120.8(3) . . ?
C303 C302 H302 119.6 . . ?
C302 C303 H303 119.7 . . ?
C304 C303 C302 120.5(3) . . ?
C304 C303 H303 119.7 . . ?
C303 C304 H304 120.3 . . ?
C303 C304 C305 119.4(3) . . ?
C305 C304 H304 120.3 . . ?
C304 C305 H305 119.9 . . ?
C304 C305 C306 120.2(3) . . ?
C306 C305 H305 119.9 . . ?
C301 C306 C305 120.6(3) . . ?
C301 C306 H306 119.7 . . ?
C305 C306 H306 119.7 . . ?
C301 C307 H30A 109.5 . . ?
C301 C307 H30B 109.5 . . ?
C301 C307 H30C 109.5 . . ?
H30A C307 H30B 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 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
Ni11 N101 C102 C101 1.4(4) . . . . ?
Ni11 N101 C102 C103 -179.12(18) . . . . ?
Ni11 N101 C105 C104 179.11(18) . . . . ?
Ni11 N101 C105 C106 1.2(4) . . . . ?
Ni11 N102 C107 C106 3.1(4) . . . . ?
Ni11 N102 C107 C108 -178.33(17) . . . . ?
Ni11 N102 C110 C109 177.99(17) . . . . ?
Ni11 N102 C110 C111 -1.6(4) . . . . ?
Ni11 N103 C112 C111 -2.7(4) . . . . ?
Ni11 N103 C112 C113 177.00(18) . . . . ?
Ni11 N103 C115 C114 -177.78(18) . . . . ?
Ni11 N103 C115 C116 0.7(4) . . . . ?
Ni11 N104 C117 C116 1.4(4) . . . . ?
Ni11 N104 C117 C118 -177.48(18) . . . . ?
Ni11 N104 C120 C101 -2.7(4) . . . . ?
Ni11 N104 C120 C119 177.19(18) . . . . ?
N101 C102 C103 C104 0.3(3) . . . . ?
N101 C105 C106 C107 -0.4(4) . . . . ?
N101 C105 C106 C127 179.5(2) . . . . ?
N102 C107 C108 C109 -0.8(3) . . . . ?
N102 C110 C111 C112 2.5(4) . . . . ?
N102 C110 C111 C133 -175.8(2) . . . . ?
N103 C112 C113 C114 1.2(3) . . . . ?
N103 C115 C116 C117 -0.8(4) . . . . ?
N103 C115 C116 C139 178.1(2) . . . . ?
N104 C117 C118 C119 0.1(3) . . . . ?
C101 C102 C103 C104 179.7(3) . . . . ?
C101 C121 C122 C123 179.5(2) . . . . ?
C101 C121 C126 C125 -179.8(3) . . . . ?
C102 N101 C105 C104 0.4(3) . . . . ?
C102 N101 C105 C106 -177.5(3) . . . . ?
C102 C101 C120 N104 0.9(4) . . . . ?
C102 C101 C120 C119 -178.9(3) . . . . ?
C102 C101 C121 C122 75.1(3) . . . . ?
C102 C101 C121 C126 -105.6(3) . . . . ?
C102 C103 C104 C105 0.0(3) . . . . ?
C103 C104 C105 N101 -0.3(3) . . . . ?
C103 C104 C105 C106 177.7(3) . . . . ?
C104 C105 C106 C107 -178.0(3) . . . . ?
C104 C105 C106 C127 1.8(4) . . . . ?
C105 N101 C102 C101 -179.9(3) . . . . ?
C105 N101 C102 C103 -0.4(3) . . . . ?
C105 C106 C107 N102 -1.9(4) . . . . ?
C105 C106 C107 C108 179.7(3) . . . . ?
C105 C106 C127 C128 -113.9(3) . . . . ?
C105 C106 C127 C132 66.7(3) . . . . ?
C106 C107 C108 C109 177.8(3) . . . . ?
C106 C127 C128 C129 179.6(2) . . . . ?
C106 C127 C132 C131 -178.9(2) . . . . ?
C107 N102 C110 C109 -2.1(3) . . . . ?
C107 N102 C110 C111 178.3(3) . . . . ?
C107 C106 C127 C128 66.0(3) . . . . ?
C107 C106 C127 C132 -113.5(3) . . . . ?
C107 C108 C109 C110 -0.5(3) . . . . ?
C108 C109 C110 N102 1.7(3) . . . . ?
C108 C109 C110 C111 -178.7(3) . . . . ?
C109 C110 C111 C112 -177.0(3) . . . . ?
C109 C110 C111 C133 4.7(4) . . . . ?
C110 N102 C107 C106 -176.8(3) . . . . ?
C110 N102 C107 C108 1.8(3) . . . . ?
C110 C111 C112 N103 -0.3(4) . . . . ?
C110 C111 C112 C113 -179.9(3) . . . . ?
C110 C111 C133 C134 -122.5(3) . . . . ?
C110 C111 C133 C138 60.4(4) . . . . ?
C111 C112 C113 C114 -179.1(3) . . . . ?
C111 C133 C134 C135 -175.6(3) . . . . ?
C111 C133 C138 C137 176.8(3) . . . . ?
C112 N103 C115 C114 -0.2(3) . . . . ?
C112 N103 C115 C116 178.3(3) . . . . ?
C112 C111 C133 C134 59.1(4) . . . . ?
C112 C111 C133 C138 -118.0(3) . . . . ?
C112 C113 C114 C115 -1.2(3) . . . . ?
C113 C114 C115 N103 0.9(3) . . . . ?
C113 C114 C115 C116 -177.6(3) . . . . ?
C114 C115 C116 C117 177.5(3) . . . . ?
C114 C115 C116 C139 -3.6(4) . . . . ?
C115 N103 C112 C111 179.7(3) . . . . ?
C115 N103 C112 C113 -0.6(3) . . . . ?
C115 C116 C117 N104 -0.3(4) . . . . ?
C115 C116 C117 C118 178.4(3) . . . . ?
C115 C116 C139 C140 -76.0(3) . . . . ?
C115 C116 C139 C144 104.7(3) . . . . ?
C116 C117 C118 C119 -178.9(3) . . . . ?
C116 C139 C140 C141 -179.5(2) . . . . ?
C116 C139 C144 C143 179.7(2) . . . . ?
C117 N104 C120 C101 179.5(3) . . . . ?
C117 N104 C120 C119 -0.7(3) . . . . ?
C117 C116 C139 C140 103.0(3) . . . . ?
C117 C116 C139 C144 -76.4(3) . . . . ?
C117 C118 C119 C120 -0.5(3) . . . . ?
C118 C119 C120 N104 0.7(3) . . . . ?
C118 C119 C120 C101 -179.4(3) . . . . ?
C120 N104 C117 C116 179.3(3) . . . . ?
C120 N104 C117 C118 0.4(3) . . . . ?
C120 C101 C102 N101 -0.3(4) . . . . ?
C120 C101 C102 C103 -179.7(3) . . . . ?
C120 C101 C121 C122 -104.0(3) . . . . ?
C120 C101 C121 C126 75.4(3) . . . . ?
C121 C101 C102 N101 -179.3(2) . . . . ?
C121 C101 C102 C103 1.3(4) . . . . ?
C121 C101 C120 N104 179.9(2) . . . . ?
C121 C101 C120 C119 0.1(4) . . . . ?
C121 C122 C123 C124 0.8(4) . . . . ?
C122 C121 C126 C125 -0.5(4) . . . . ?
C122 C123 C124 C125 -1.5(4) . . . . ?
C123 C124 C125 C126 1.2(5) . . . . ?
C124 C125 C126 C121 -0.2(4) . . . . ?
C126 C121 C122 C123 0.2(4) . . . . ?
C127 C106 C107 N102 178.3(2) . . . . ?
C127 C106 C107 C108 -0.1(4) . . . . ?
C127 C128 C129 C130 -0.5(4) . . . . ?
C128 C127 C132 C131 1.7(4) . . . . ?
C128 C129 C130 C131 1.3(4) . . . . ?
C129 C130 C131 C132 -0.6(4) . . . . ?
C130 C131 C132 C127 -0.9(4) . . . . ?
C132 C127 C128 C129 -0.9(4) . . . . ?
C133 C111 C112 N103 178.1(2) . . . . ?
C133 C111 C112 C113 -1.6(4) . . . . ?
C133 C134 C135 C136 -1.2(5) . . . . ?
C134 C133 C138 C137 -0.4(4) . . . . ?
C134 C135 C136 C137 -0.4(5) . . . . ?
C135 C136 C137 C138 1.6(5) . . . . ?
C136 C137 C138 C133 -1.2(4) . . . . ?
C138 C133 C134 C135 1.5(4) . . . . ?
C139 C116 C117 N104 -179.2(2) . . . . ?
C139 C116 C117 C118 -0.4(4) . . . . ?
C139 C140 C141 C142 -0.3(4) . . . . ?
C140 C139 C144 C143 0.3(4) . . . . ?
C140 C141 C142 C143 0.5(4) . . . . ?
C141 C142 C143 C144 -0.4(4) . . . . ?
C142 C143 C144 C139 -0.1(4) . . . . ?
C144 C139 C140 C141 -0.1(4) . . . . ?
P21 C26A C27A C208 179.8(3) . . . . ?
P21 C26B C27B C208 172.0(11) . . . . ?
C22A C21A C210 P21 -179.5(4) . . . . ?
C22B C21B C210 P21 -169.8(4) . . . . ?
C24A C23A C202 P21 -165.4(2) . . . . ?
C24B C23B C202 P21 64(2) . . . . ?
C26A P21 C202 C23A -172.0(2) . . . . ?
C26A P21 C210 C21A -150.1(3) . . . . ?
C26A C27A C208 C209 63.6(5) . . . . ?
C26B P21 C202 C23B 130.8(16) . . . . ?
C26B P21 C210 C21B -53.7(7) . . . . ?
C26B C27B C208 C209 176.6(15) . . . . ?
C201 P21 C26A C27A -62.1(3) . . . . ?
C201 P21 C26B C27B -174.9(15) . . . . ?
C201 P21 C202 C23A 67.8(3) . . . . ?
C201 P21 C202 C23B 36.4(14) . . . . ?
C201 P21 C210 C21A -27.7(3) . . . . ?
C201 P21 C210 C21B 34.0(4) . . . . ?
C202 P21 C26A C27A 178.5(3) . . . . ?
C202 P21 C26B C27B 77.1(15) . . . . ?
C202 P21 C210 C21A 93.3(3) . . . . ?
C202 P21 C210 C21B 155.1(3) . . . . ?
C202 C23A C24A C205 -174.5(3) . . . . ?
C202 C23B C24B C205 178.6(13) . . . . ?
C210 P21 C26A C27A 59.9(3) . . . . ?
C210 P21 C26B C27B -66.6(15) . . . . ?
C210 P21 C202 C23A -53.7(3) . . . . ?
C210 P21 C202 C23B -85.1(14) . . . . ?
C210 C21A C22A C1 -65.0(7) . . . . ?
C210 C21B C22B C2 64.8(8) . . . . ?
C301 C302 C303 C304 0.0(5) . . . . ?
C302 C301 C306 C305 0.3(5) . . . . ?
C302 C303 C304 C305 0.8(5) . . . . ?
C303 C304 C305 C306 -1.0(5) . . . . ?
C304 C305 C306 C301 0.5(5) . . . . ?
C306 C301 C302 C303 -0.5(5) . . . . ?
C307 C301 C302 C303 -179.3(3) . . . . ?
C307 C301 C306 C305 179.0(3) . . . . ?

####################################################################### 
# 
# 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_exp_1533_int1
_database_code_depnum_ccdc_archive 'CCDC 2098887'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_chemical_oxdiff_formula         C65H64N6O6Ni1Cs1
_diffrn_orient_matrix_UB_11      0.0232796000
_diffrn_orient_matrix_UB_12      0.0362269000
_diffrn_orient_matrix_UB_13      0.0099820000
_diffrn_orient_matrix_UB_21      -0.0051312000
_diffrn_orient_matrix_UB_22      0.0155435000
_diffrn_orient_matrix_UB_23      -0.0242213000
_diffrn_orient_matrix_UB_31      -0.0498840000
_diffrn_orient_matrix_UB_32      0.0153143000
_diffrn_orient_matrix_UB_33      0.0009829000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C69 H72 Cs N6 Ni O6'
_chemical_formula_moiety         'C62 H64 Cs N6 Ni O6, C7 H8'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         1272.94
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.013
_oxdiff_exptl_absorpt_empirical_full_min 0.979
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.12800(10)
_cell_length_b                   16.77500(10)
_cell_length_c                   27.6823(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.2500(10)
_cell_angle_gamma                90
_cell_volume                     5957.45(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    23154
_cell_measurement_theta_min      1.9870
_cell_measurement_theta_max      30.6610
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.789
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  58.50   0.75   64.00    --   20.70  57.00 -30.00   90
  2  ω     55.00  82.00   0.75   64.00    --   20.70  37.00-120.00   36
  3  ω    -58.00  48.50   0.75   64.00    --   20.70 -57.00 150.00  142
  4  ω   -102.00 -69.00   0.75   64.00    --  -20.86 -57.00  60.00   44
  5  ω    -46.25 -12.50   0.75   64.00    --   20.70 -65.00  38.86   45
;
_diffrn_reflns_number            38728
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         30.710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16662
_reflns_number_gt                14601
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0207P)²+4.0514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16662
_refine_ls_number_parameters     749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cs Cs -0.3680 2.1192 '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'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1559
0 0 -1 0.1001
0 -1 0 0.1105
1 2 -1 0.1006
-2 0 1 0.1805
-1 2 0 0.2056
0 1 1 0.1057
2 -1 0 0.2556
1 0 -2 0.2087
0 -1 1 0.0928

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0000 1.0000 0.0100 -0.0242 0.0010
-0.0000 0.0000 -1.0000 -0.0100 0.0242 -0.0010
-0.0000 -1.0000 0.0000 -0.0362 -0.0155 -0.0153
1.0000 2.0000 -1.0000 0.0858 0.0502 -0.0202
-2.0000 -0.0000 1.0001 -0.0366 -0.0140 0.1008
-1.0000 2.0000 0.0000 0.0492 0.0362 0.0805
0.0000 1.0000 1.0000 0.0462 -0.0087 0.0163
2.0000 -1.0000 -0.0001 0.0103 -0.0258 -0.1151
1.0000 0.0000 -2.0000 0.0033 0.0433 -0.0519
-0.0000 -1.0000 1.0000 -0.0262 -0.0398 -0.0143

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R)
2.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C113(H113), C114(H114),
 C118(H118), C119(H119), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;

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
Cs21 Cs 0.71875(2) 0.81299(2) 0.78045(2) 0.01739(3) Uani 1 1 d . . . . .
O201 O 0.94885(9) 0.79004(7) 0.78103(5) 0.0256(2) Uani 1 1 d . . . . .
O202 O 0.88369(9) 0.83371(7) 0.86844(4) 0.0282(3) Uani 1 1 d . . . . .
O203 O 0.87069(10) 0.99237(7) 0.72763(5) 0.0292(3) Uani 1 1 d . . . . .
O204 O 0.86377(9) 1.02084(7) 0.83168(5) 0.0257(2) Uani 1 1 d . . . . .
O205 O 0.59966(10) 0.89023(7) 0.69018(5) 0.0321(3) Uani 1 1 d . . . . .
O206 O 0.53283(9) 0.91640(7) 0.77898(5) 0.0335(3) Uani 1 1 d . . . . .
N201 N 0.80419(12) 0.83488(8) 0.68222(5) 0.0259(3) Uani 1 1 d . . . . .
N202 N 0.69693(12) 0.92025(8) 0.87230(6) 0.0264(3) Uani 1 1 d . . . . .
C201 C 0.88466(15) 0.77279(10) 0.69284(7) 0.0312(4) Uani 1 1 d . . . . .
H20A H 0.910493 0.761808 0.662401 0.037 Uiso 1 1 calc R U . . .
H20B H 0.852849 0.723138 0.702138 0.037 Uiso 1 1 calc R U . . .
C202 C 0.97614(14) 0.79501(11) 0.73384(8) 0.0331(4) Uani 1 1 d . . . . .
H20C H 1.035194 0.758665 0.733089 0.040 Uiso 1 1 calc R U . . .
H20D H 0.998768 0.850011 0.728490 0.040 Uiso 1 1 calc R U . . .
C203 C 1.00510(13) 0.84622(10) 0.81548(7) 0.0314(4) Uani 1 1 d . . . . .
H20E H 0.979990 0.900761 0.805799 0.038 Uiso 1 1 calc R U . . .
H20F H 1.080108 0.843671 0.814774 0.038 Uiso 1 1 calc R U . . .
C204 C 0.99110(14) 0.82911(11) 0.86663(7) 0.0334(4) Uani 1 1 d . . . . .
H20G H 1.017980 0.775157 0.876752 0.040 Uiso 1 1 calc R U . . .
H20H H 1.031289 0.868147 0.889972 0.040 Uiso 1 1 calc R U . . .
C205 C 0.86486(16) 0.85855(12) 0.91452(7) 0.0361(4) Uani 1 1 d . . . . .
H20I H 0.899249 0.910496 0.923821 0.043 Uiso 1 1 calc R U . . .
H20J H 0.894503 0.819157 0.940313 0.043 Uiso 1 1 calc R U . . .
C206 C 0.74945(16) 0.86631(11) 0.91131(7) 0.0336(4) Uani 1 1 d . . . . .
H20K H 0.717233 0.812857 0.905477 0.040 Uiso 1 1 calc R U . . .
H20L H 0.737805 0.885755 0.943475 0.040 Uiso 1 1 calc R U . . .
C207 C 0.83896(17) 0.90491(10) 0.65789(7) 0.0340(4) Uani 1 1 d . . . . .
H20M H 0.807024 0.902979 0.622138 0.041 Uiso 1 1 calc R U . . .
H20N H 0.915536 0.902236 0.661484 0.041 Uiso 1 1 calc R U . . .
C208 C 0.81108(16) 0.98325(10) 0.67869(7) 0.0305(4) Uani 1 1 d . . . . .
H20O H 0.825936 1.027791 0.657758 0.037 Uiso 1 1 calc R U . . .
H20P H 0.735799 0.984176 0.678966 0.037 Uiso 1 1 calc R U . . .
C209 C 0.85478(15) 1.06911(10) 0.74662(7) 0.0288(4) Uani 1 1 d . . . . .
H20Q H 0.779154 1.079485 0.742338 0.035 Uiso 1 1 calc R U . . .
H20R H 0.884646 1.110402 0.728149 0.035 Uiso 1 1 calc R U . . .
C210 C 0.90616(13) 1.07332(10) 0.80065(7) 0.0274(4) Uani 1 1 d . . . . .
H21A H 0.981191 1.061105 0.804315 0.033 Uiso 1 1 calc R U . . .
H21B H 0.900572 1.128636 0.812274 0.033 Uiso 1 1 calc R U . . .
C211 C 0.75948(12) 1.04062(9) 0.83348(6) 0.0228(3) Uani 1 1 d . . . . .
H21C H 0.711302 1.020247 0.803567 0.027 Uiso 1 1 calc R U . . .
H21D H 0.751632 1.099261 0.834427 0.027 Uiso 1 1 calc R U . . .
C212 C 0.73301(16) 1.00372(10) 0.87931(7) 0.0307(4) Uani 1 1 d . . . . .
H21E H 0.795525 1.005723 0.906532 0.037 Uiso 1 1 calc R U . . .
H21F H 0.677935 1.036038 0.889387 0.037 Uiso 1 1 calc R U . . .
C213 C 0.70599(16) 0.80175(10) 0.65312(7) 0.0324(4) Uani 1 1 d . . . . .
H21G H 0.688091 0.753489 0.670153 0.039 Uiso 1 1 calc R U . . .
H21H H 0.717979 0.784874 0.620509 0.039 Uiso 1 1 calc R U . . .
C214 C 0.61342(17) 0.85775(11) 0.64477(7) 0.0388(5) Uani 1 1 d . . . . .
H21I H 0.624558 0.901424 0.622403 0.047 Uiso 1 1 calc R U . . .
H21J H 0.549739 0.828423 0.628757 0.047 Uiso 1 1 calc R U . . .
C215 C 0.49459(14) 0.91243(12) 0.69087(8) 0.0399(5) Uani 1 1 d . . . . .
H21K H 0.451675 0.863986 0.691189 0.048 Uiso 1 1 calc R U . . .
H21L H 0.464558 0.943422 0.660784 0.048 Uiso 1 1 calc R U . . .
C216 C 0.49331(15) 0.96127(11) 0.73557(9) 0.0405(5) Uani 1 1 d . . . . .
H21M H 0.536401 1.009610 0.735215 0.049 Uiso 1 1 calc R U . . .
H21N H 0.421058 0.978385 0.735391 0.049 Uiso 1 1 calc R U . . .
C217 C 0.52388(14) 0.95859(10) 0.82267(9) 0.0383(5) Uani 1 1 d . . . . .
H21O H 0.449624 0.962466 0.824644 0.046 Uiso 1 1 calc R U . . .
H21P H 0.551587 1.013309 0.821636 0.046 Uiso 1 1 calc R U . . .
C218 C 0.58400(15) 0.91546(11) 0.86726(8) 0.0360(5) Uani 1 1 d . . . . .
H21Q H 0.565452 0.938196 0.897251 0.043 Uiso 1 1 calc R U . . .
H21R H 0.562929 0.858684 0.865159 0.043 Uiso 1 1 calc R U . . .
Ni11 Ni 0.54201(2) 0.65548(2) 0.69889(2) 0.01129(4) Uani 1 1 d . . . . .
N101 N 0.40556(9) 0.70906(7) 0.69746(4) 0.0133(2) Uani 1 1 d . . . . .
N102 N 0.57078(9) 0.65403(7) 0.77298(4) 0.0127(2) Uani 1 1 d . . . . .
N103 N 0.67910(9) 0.60138(7) 0.70080(4) 0.0131(2) Uani 1 1 d . . . . .
N104 N 0.51472(9) 0.65736(7) 0.62465(4) 0.0138(2) Uani 1 1 d . . . . .
C101 C 0.34410(11) 0.72504(8) 0.60723(5) 0.0143(3) Uani 1 1 d . . . . .
C102 C 0.33410(11) 0.73462(8) 0.65608(5) 0.0142(3) Uani 1 1 d . . . . .
C103 C 0.24694(11) 0.77302(9) 0.67057(5) 0.0166(3) Uani 1 1 d . . . . .
H103 H 0.188386 0.796320 0.649121 0.020 Uiso 1 1 calc R U . . .
C104 C 0.26430(11) 0.76962(9) 0.72037(6) 0.0174(3) Uani 1 1 d . . . . .
H104 H 0.219699 0.789400 0.740511 0.021 Uiso 1 1 calc R U . . .
C105 C 0.36308(11) 0.73039(8) 0.73728(5) 0.0141(3) Uani 1 1 d . . . . .
C106 C 0.40954(11) 0.71729(8) 0.78681(5) 0.0142(3) Uani 1 1 d . . . . .
C107 C 0.50904(11) 0.68479(8) 0.80307(5) 0.0138(3) Uani 1 1 d . . . . .
C108 C 0.56222(11) 0.68029(9) 0.85420(5) 0.0164(3) Uani 1 1 d . . . . .
H108 H 0.536657 0.698456 0.881894 0.020 Uiso 1 1 calc R U . . .
C109 C 0.65559(11) 0.64524(9) 0.85524(5) 0.0163(3) Uani 1 1 d . . . . .
H109 H 0.708122 0.634353 0.883791 0.020 Uiso 1 1 calc R U . . .
C110 C 0.66008(11) 0.62768(8) 0.80498(5) 0.0133(3) Uani 1 1 d . . . . .
C111 C 0.74344(11) 0.58921(8) 0.79099(5) 0.0136(3) Uani 1 1 d . . . . .
C112 C 0.74978(11) 0.57492(8) 0.74225(5) 0.0141(3) Uani 1 1 d . . . . .
C113 C 0.83166(11) 0.52927(9) 0.72818(5) 0.0170(3) Uani 1 1 d . . . . .
H113 H 0.888824 0.504510 0.749769 0.020 Uiso 1 1 calc R U . . .
C114 C 0.81126(11) 0.52851(9) 0.67815(5) 0.0175(3) Uani 1 1 d . . . . .
H114 H 0.851318 0.502609 0.657957 0.021 Uiso 1 1 calc R U . . .
C115 C 0.71749(11) 0.57429(8) 0.66115(5) 0.0142(3) Uani 1 1 d . . . . .
C116 C 0.67246(11) 0.58853(8) 0.61134(5) 0.0143(3) Uani 1 1 d . . . . .
C117 C 0.57730(11) 0.62701(8) 0.59456(5) 0.0144(3) Uani 1 1 d . . . . .
C118 C 0.53081(11) 0.64208(9) 0.54340(5) 0.0175(3) Uani 1 1 d . . . . .
H118 H 0.558894 0.627822 0.515668 0.021 Uiso 1 1 calc R U . . .
C119 C 0.43948(12) 0.68042(9) 0.54228(5) 0.0175(3) Uani 1 1 d . . . . .
H119 H 0.391262 0.697906 0.513633 0.021 Uiso 1 1 calc R U . . .
C120 C 0.42942(11) 0.68960(8) 0.59279(5) 0.0142(3) Uani 1 1 d . . . . .
C121 C 0.25451(11) 0.75269(9) 0.56784(5) 0.0155(3) Uani 1 1 d . . . . .
C122 C 0.26116(12) 0.82060(9) 0.53966(5) 0.0179(3) Uani 1 1 d . . . . .
H122 H 0.324765 0.849490 0.544535 0.021 Uiso 1 1 calc R U . . .
C123 C 0.17562(13) 0.84647(9) 0.50447(5) 0.0203(3) Uani 1 1 d . . . . .
H123 H 0.181138 0.893106 0.485717 0.024 Uiso 1 1 calc R U . . .
C124 C 0.08271(13) 0.80493(10) 0.49655(6) 0.0225(3) Uani 1 1 d . . . . .
H124 H 0.024444 0.822724 0.472466 0.027 Uiso 1 1 calc R U . . .
C125 C 0.07537(13) 0.73695(10) 0.52415(6) 0.0258(3) Uani 1 1 d . . . . .
H125 H 0.011860 0.707887 0.518827 0.031 Uiso 1 1 calc R U . . .
C126 C 0.16031(12) 0.71123(9) 0.55945(6) 0.0215(3) Uani 1 1 d . . . . .
H126 H 0.154254 0.664691 0.578195 0.026 Uiso 1 1 calc R U . . .
C127 C 0.35236(11) 0.73907(9) 0.82629(5) 0.0161(3) Uani 1 1 d . . . . .
C128 C 0.32746(12) 0.81765(9) 0.83515(6) 0.0208(3) Uani 1 1 d . . . . .
H128 H 0.340924 0.858778 0.813748 0.025 Uiso 1 1 calc R U . . .
C129 C 0.28305(13) 0.83641(11) 0.87505(6) 0.0265(4) Uani 1 1 d . . . . .
H129 H 0.267533 0.890369 0.881011 0.032 Uiso 1 1 calc R U . . .
C130 C 0.26124(12) 0.77721(12) 0.90617(6) 0.0276(4) Uani 1 1 d . . . . .
H130 H 0.231551 0.790432 0.933588 0.033 Uiso 1 1 calc R U . . .
C131 C 0.28300(13) 0.69861(11) 0.89705(6) 0.0256(3) Uani 1 1 d . . . . .
H131 H 0.267043 0.657518 0.917868 0.031 Uiso 1 1 calc R U . . .
C132 C 0.32830(12) 0.67975(10) 0.85735(6) 0.0205(3) Uani 1 1 d . . . . .
H132 H 0.343030 0.625645 0.851337 0.025 Uiso 1 1 calc R U . . .
C133 C 0.83154(11) 0.56187(8) 0.83107(5) 0.0146(3) Uani 1 1 d . . . . .
C134 C 0.92191(12) 0.60747(9) 0.84362(6) 0.0188(3) Uani 1 1 d . . . . .
H134 H 0.927840 0.655471 0.826212 0.023 Uiso 1 1 calc R U . . .
C135 C 1.00345(12) 0.58330(10) 0.88139(6) 0.0232(3) Uani 1 1 d . . . . .
H135 H 1.064415 0.615189 0.890004 0.028 Uiso 1 1 calc R U . . .
C136 C 0.99617(13) 0.51275(10) 0.90660(6) 0.0242(3) Uani 1 1 d . . . . .
H136 H 1.052068 0.496194 0.932374 0.029 Uiso 1 1 calc R U . . .
C137 C 0.90719(13) 0.46665(10) 0.89403(6) 0.0241(3) Uani 1 1 d . . . . .
H137 H 0.902165 0.418136 0.911068 0.029 Uiso 1 1 calc R U . . .
C138 C 0.82495(12) 0.49109(9) 0.85650(6) 0.0197(3) Uani 1 1 d . . . . .
H138 H 0.763894 0.459245 0.848169 0.024 Uiso 1 1 calc R U . . .
C139 C 0.73308(11) 0.55890(9) 0.57483(5) 0.0152(3) Uani 1 1 d . . . . .
C140 C 0.83415(12) 0.58711(9) 0.57711(6) 0.0196(3) Uani 1 1 d . . . . .
H140 H 0.859909 0.630042 0.598630 0.023 Uiso 1 1 calc R U . . .
C141 C 0.89750(12) 0.55321(10) 0.54830(6) 0.0233(3) Uani 1 1 d . . . . .
H141 H 0.966512 0.572328 0.550704 0.028 Uiso 1 1 calc R U . . .
C142 C 0.86014(13) 0.49168(10) 0.51616(6) 0.0235(3) Uani 1 1 d . . . . .
H142 H 0.903953 0.467544 0.497081 0.028 Uiso 1 1 calc R U . . .
C143 C 0.75840(13) 0.46533(9) 0.51187(6) 0.0219(3) Uani 1 1 d . . . . .
H143 H 0.731745 0.424367 0.488963 0.026 Uiso 1 1 calc R U . . .
C144 C 0.69540(12) 0.49874(9) 0.54102(5) 0.0178(3) Uani 1 1 d . . . . .
H144 H 0.625850 0.480350 0.537863 0.021 Uiso 1 1 calc R U . . .
C31 C 0.38831(16) 0.08254(11) 0.53050(6) 0.0314(4) Uani 1 1 d . . . . .
C32 C 0.29029(17) 0.05212(11) 0.53105(7) 0.0356(4) Uani 1 1 d . . . . .
H32 H 0.284753 0.001555 0.545735 0.043 Uiso 1 1 calc R U . . .
C33 C 0.20072(17) 0.09357(13) 0.51078(7) 0.0388(5) Uani 1 1 d . . . . .
H33 H 0.134540 0.071458 0.511706 0.047 Uiso 1 1 calc R U . . .
C34 C 0.20681(17) 0.16726(13) 0.48909(7) 0.0386(5) Uani 1 1 d . . . . .
H34 H 0.145208 0.195934 0.475098 0.046 Uiso 1 1 calc R U . . .
C35 C 0.30384(17) 0.19862(12) 0.48804(7) 0.0372(4) Uani 1 1 d . . . . .
H35 H 0.309002 0.249172 0.473278 0.045 Uiso 1 1 calc R U . . .
C36 C 0.39328(16) 0.15661(12) 0.50840(7) 0.0334(4) Uani 1 1 d . . . . .
H36 H 0.459374 0.178696 0.507280 0.040 Uiso 1 1 calc R U . . .
C37 C 0.48508(19) 0.03893(14) 0.55562(8) 0.0469(5) Uani 1 1 d . . . . .
H37A H 0.496617 0.047156 0.591416 0.070 Uiso 1 1 calc R U . . .
H37B H 0.545032 0.059333 0.543522 0.070 Uiso 1 1 calc R U . . .
H37C H 0.476722 -0.018145 0.548290 0.070 Uiso 1 1 calc R U . . .


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
Cs21 O201 3.0418(11) . ?
Cs21 O202 2.9162(12) . ?
Cs21 O205 2.9510(12) . ?
Cs21 O206 2.9877(12) . ?
Cs21 N201 3.1750(14) . ?
Cs21 N202 3.1771(14) . ?
Cs21 N102 3.2797(12) . ?
O201 C202 1.428(2) . ?
O201 C203 1.430(2) . ?
O202 C204 1.424(2) . ?
O202 C205 1.413(2) . ?
O203 C208 1.422(2) . ?
O203 C209 1.423(2) . ?
O204 C210 1.423(2) . ?
O204 C211 1.4199(19) . ?
O205 C214 1.416(2) . ?
O205 C215 1.433(2) . ?
O206 C216 1.420(2) . ?
O206 C217 1.428(2) . ?
N201 C201 1.468(2) . ?
N201 C207 1.474(2) . ?
N201 C213 1.476(2) . ?
N202 C206 1.464(2) . ?
N202 C212 1.478(2) . ?
N202 C218 1.462(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.514(3) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.494(3) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.504(3) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.511(2) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.506(3) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.517(2) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.515(3) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.487(3) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.502(3) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
Ni11 N101 1.9970(12) . ?
Ni11 N102 2.0052(12) . ?
Ni11 N103 2.0061(12) . ?
Ni11 N104 2.0101(12) . ?
N101 C102 1.3859(18) . ?
N101 C105 1.3836(17) . ?
N102 C107 1.3798(17) . ?
N102 C110 1.3834(17) . ?
N103 C112 1.3867(17) . ?
N103 C115 1.3785(17) . ?
N104 C117 1.3849(18) . ?
N104 C120 1.3803(18) . ?
C101 C102 1.3953(19) . ?
C101 C120 1.3992(19) . ?
C101 C121 1.4976(19) . ?
C102 C103 1.4422(19) . ?
C103 H103 0.9500 . ?
C103 C104 1.350(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.4409(19) . ?
C105 C106 1.3949(19) . ?
C106 C107 1.3988(19) . ?
C106 C127 1.4965(19) . ?
C107 C108 1.4411(19) . ?
C108 H108 0.9500 . ?
C108 C109 1.354(2) . ?
C109 H109 0.9500 . ?
C109 C110 1.4354(19) . ?
C110 C111 1.3943(19) . ?
C111 C112 1.3900(19) . ?
C111 C133 1.4947(19) . ?
C112 C113 1.4393(19) . ?
C113 H113 0.9500 . ?
C113 C114 1.354(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.4425(19) . ?
C115 C116 1.4006(19) . ?
C116 C117 1.3953(19) . ?
C116 C139 1.4977(19) . ?
C117 C118 1.4407(19) . ?
C118 H118 0.9500 . ?
C118 C119 1.355(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.4404(19) . ?
C121 C122 1.394(2) . ?
C121 C126 1.395(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.391(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.387(2) . ?
C125 H125 0.9500 . ?
C125 C126 1.386(2) . ?
C126 H126 0.9500 . ?
C127 C128 1.392(2) . ?
C127 C132 1.394(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.390(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.384(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.384(3) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.392(2) . ?
C133 C138 1.392(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.389(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.388(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.382(2) . ?
C137 H137 0.9500 . ?
C137 C138 1.392(2) . ?
C138 H138 0.9500 . ?
C139 C140 1.397(2) . ?
C139 C144 1.394(2) . ?
C140 H140 0.9500 . ?
C140 C141 1.390(2) . ?
C141 H141 0.9500 . ?
C141 C142 1.383(2) . ?
C142 H142 0.9500 . ?
C142 C143 1.388(2) . ?
C143 H143 0.9500 . ?
C143 C144 1.390(2) . ?
C144 H144 0.9500 . ?
C31 C32 1.387(3) . ?
C31 C36 1.393(3) . ?
C31 C37 1.503(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O201 Cs21 N201 59.23(4) . . ?
O201 Cs21 N202 109.00(4) . . ?
O201 Cs21 N102 118.14(3) . . ?
O202 Cs21 O201 56.64(3) . . ?
O202 Cs21 O205 145.19(3) . . ?
O202 Cs21 O206 113.69(4) . . ?
O202 Cs21 N201 111.53(4) . . ?
O202 Cs21 N202 56.02(4) . . ?
O202 Cs21 N102 118.32(3) . . ?
O205 Cs21 O201 114.03(4) . . ?
O205 Cs21 O206 56.57(4) . . ?
O205 Cs21 N201 56.22(4) . . ?
O205 Cs21 N202 107.91(4) . . ?
O205 Cs21 N102 95.93(3) . . ?
O206 Cs21 O201 151.77(3) . . ?
O206 Cs21 N201 110.93(4) . . ?
O206 Cs21 N202 57.99(4) . . ?
O206 Cs21 N102 90.00(3) . . ?
N201 Cs21 N202 136.73(4) . . ?
N201 Cs21 N102 110.62(3) . . ?
N202 Cs21 N102 110.99(3) . . ?
C202 O201 Cs21 115.41(10) . . ?
C202 O201 C203 112.16(14) . . ?
C203 O201 Cs21 106.97(9) . . ?
C204 O202 Cs21 121.98(10) . . ?
C205 O202 Cs21 123.24(11) . . ?
C205 O202 C204 114.34(14) . . ?
C208 O203 C209 110.80(14) . . ?
C211 O204 C210 112.34(12) . . ?
C214 O205 Cs21 115.99(10) . . ?
C214 O205 C215 114.59(15) . . ?
C215 O205 Cs21 116.20(11) . . ?
C216 O206 Cs21 118.05(12) . . ?
C216 O206 C217 111.93(14) . . ?
C217 O206 Cs21 119.35(11) . . ?
C201 N201 Cs21 96.69(9) . . ?
C201 N201 C207 112.17(15) . . ?
C201 N201 C213 110.50(14) . . ?
C207 N201 Cs21 133.11(10) . . ?
C207 N201 C213 111.71(15) . . ?
C213 N201 Cs21 89.86(10) . . ?
C206 N202 Cs21 97.59(9) . . ?
C206 N202 C212 113.64(15) . . ?
C212 N202 Cs21 124.12(10) . . ?
C218 N202 Cs21 98.87(10) . . ?
C218 N202 C206 110.23(14) . . ?
C218 N202 C212 110.80(14) . . ?
Cs21 C201 H20A 163.8 . . ?
Cs21 C201 H20B 68.8 . . ?
N201 C201 Cs21 59.76(8) . . ?
N201 C201 H20A 108.9 . . ?
N201 C201 H20B 108.9 . . ?
N201 C201 C202 113.46(14) . . ?
H20A C201 H20B 107.7 . . ?
C202 C201 Cs21 86.94(10) . . ?
C202 C201 H20A 108.9 . . ?
C202 C201 H20B 108.9 . . ?
Cs21 C202 H20C 142.8 . . ?
Cs21 C202 H20D 106.7 . . ?
O201 C202 Cs21 45.14(7) . . ?
O201 C202 C201 111.00(14) . . ?
O201 C202 H20C 109.4 . . ?
O201 C202 H20D 109.4 . . ?
C201 C202 Cs21 70.11(9) . . ?
C201 C202 H20C 109.4 . . ?
C201 C202 H20D 109.4 . . ?
H20C C202 H20D 108.0 . . ?
Cs21 C203 H20E 78.9 . . ?
Cs21 C203 H20F 160.5 . . ?
O201 C203 Cs21 51.46(7) . . ?
O201 C203 H20E 109.5 . . ?
O201 C203 H20F 109.5 . . ?
O201 C203 C204 110.83(14) . . ?
H20E C203 H20F 108.1 . . ?
C204 C203 Cs21 84.12(10) . . ?
C204 C203 H20E 109.5 . . ?
C204 C203 H20F 109.5 . . ?
Cs21 C204 H20G 109.8 . . ?
Cs21 C204 H20H 138.1 . . ?
O202 C204 Cs21 39.81(7) . . ?
O202 C204 C203 110.18(14) . . ?
O202 C204 H20G 109.6 . . ?
O202 C204 H20H 109.6 . . ?
C203 C204 Cs21 73.26(9) . . ?
C203 C204 H20G 109.6 . . ?
C203 C204 H20H 109.6 . . ?
H20G C204 H20H 108.1 . . ?
Cs21 C205 H20I 121.9 . . ?
Cs21 C205 H20J 126.7 . . ?
O202 C205 Cs21 39.01(8) . . ?
O202 C205 H20I 109.7 . . ?
O202 C205 H20J 109.7 . . ?
O202 C205 C206 109.83(15) . . ?
H20I C205 H20J 108.2 . . ?
C206 C205 Cs21 70.91(9) . . ?
C206 C205 H20I 109.7 . . ?
C206 C205 H20J 109.7 . . ?
Cs21 C206 H20K 70.4 . . ?
Cs21 C206 H20L 164.3 . . ?
N202 C206 Cs21 59.11(8) . . ?
N202 C206 C205 114.06(15) . . ?
N202 C206 H20K 108.7 . . ?
N202 C206 H20L 108.7 . . ?
C205 C206 Cs21 86.29(10) . . ?
C205 C206 H20K 108.7 . . ?
C205 C206 H20L 108.7 . . ?
H20K C206 H20L 107.6 . . ?
N201 C207 H20M 108.9 . . ?
N201 C207 H20N 108.9 . . ?
N201 C207 C208 113.30(14) . . ?
H20M C207 H20N 107.7 . . ?
C208 C207 H20M 108.9 . . ?
C208 C207 H20N 108.9 . . ?
O203 C208 C207 109.14(16) . . ?
O203 C208 H20O 109.9 . . ?
O203 C208 H20P 109.9 . . ?
C207 C208 H20O 109.9 . . ?
C207 C208 H20P 109.9 . . ?
H20O C208 H20P 108.3 . . ?
O203 C209 H20Q 109.7 . . ?
O203 C209 H20R 109.7 . . ?
O203 C209 C210 109.84(15) . . ?
H20Q C209 H20R 108.2 . . ?
C210 C209 H20Q 109.7 . . ?
C210 C209 H20R 109.7 . . ?
O204 C210 C209 114.85(14) . . ?
O204 C210 H21A 108.6 . . ?
O204 C210 H21B 108.6 . . ?
C209 C210 H21A 108.6 . . ?
C209 C210 H21B 108.6 . . ?
H21A C210 H21B 107.5 . . ?
O204 C211 H21C 109.9 . . ?
O204 C211 H21D 109.9 . . ?
O204 C211 C212 109.13(14) . . ?
H21C C211 H21D 108.3 . . ?
C212 C211 H21C 109.9 . . ?
C212 C211 H21D 109.9 . . ?
N202 C212 C211 113.63(14) . . ?
N202 C212 H21E 108.8 . . ?
N202 C212 H21F 108.8 . . ?
C211 C212 H21E 108.8 . . ?
C211 C212 H21F 108.8 . . ?
H21E C212 H21F 107.7 . . ?
Cs21 C213 H21G 61.9 . . ?
Cs21 C213 H21H 162.0 . . ?
N201 C213 Cs21 65.18(8) . . ?
N201 C213 H21G 108.4 . . ?
N201 C213 H21H 108.4 . . ?
N201 C213 C214 115.43(14) . . ?
H21G C213 H21H 107.5 . . ?
C214 C213 Cs21 89.17(11) . . ?
C214 C213 H21G 108.4 . . ?
C214 C213 H21H 108.4 . . ?
Cs21 C214 H21I 134.0 . . ?
Cs21 C214 H21J 116.2 . . ?
O205 C214 Cs21 44.39(8) . . ?
O205 C214 C213 110.64(14) . . ?
O205 C214 H21I 109.5 . . ?
O205 C214 H21J 109.5 . . ?
C213 C214 Cs21 67.29(9) . . ?
C213 C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21I C214 H21J 108.1 . . ?
Cs21 C215 H21K 89.8 . . ?
Cs21 C215 H21L 153.2 . . ?
O205 C215 Cs21 44.07(8) . . ?
O205 C215 H21K 109.8 . . ?
O205 C215 H21L 109.8 . . ?
O205 C215 C216 109.59(15) . . ?
H21K C215 H21L 108.2 . . ?
C216 C215 Cs21 80.97(10) . . ?
C216 C215 H21K 109.8 . . ?
C216 C215 H21L 109.8 . . ?
Cs21 C216 H21M 97.5 . . ?
Cs21 C216 H21N 148.9 . . ?
O206 C216 Cs21 43.03(8) . . ?
O206 C216 C215 110.22(15) . . ?
O206 C216 H21M 109.6 . . ?
O206 C216 H21N 109.6 . . ?
C215 C216 Cs21 76.69(10) . . ?
C215 C216 H21M 109.6 . . ?
C215 C216 H21N 109.6 . . ?
H21M C216 H21N 108.1 . . ?
Cs21 C217 H21O 140.9 . . ?
Cs21 C217 H21P 107.7 . . ?
O206 C217 Cs21 42.00(7) . . ?
O206 C217 H21O 109.8 . . ?
O206 C217 H21P 109.8 . . ?
O206 C217 C218 109.51(14) . . ?
H21O C217 H21P 108.2 . . ?
C218 C217 Cs21 71.35(9) . . ?
C218 C217 H21O 109.8 . . ?
C218 C217 H21P 109.8 . . ?
Cs21 C218 H21Q 164.0 . . ?
Cs21 C218 H21R 71.4 . . ?
N202 C218 Cs21 58.13(8) . . ?
N202 C218 C217 113.42(15) . . ?
N202 C218 H21Q 108.9 . . ?
N202 C218 H21R 108.9 . . ?
C217 C218 Cs21 86.01(11) . . ?
C217 C218 H21Q 108.9 . . ?
C217 C218 H21R 108.9 . . ?
H21Q C218 H21R 107.7 . . ?
N101 Ni11 Cs21 97.32(3) . . ?
N101 Ni11 N102 89.95(5) . . ?
N101 Ni11 N103 179.60(5) . . ?
N101 Ni11 N104 90.47(5) . . ?
N102 Ni11 Cs21 57.10(3) . . ?
N102 Ni11 N103 89.68(5) . . ?
N102 Ni11 N104 179.39(5) . . ?
N103 Ni11 Cs21 82.60(3) . . ?
N103 Ni11 N104 89.90(5) . . ?
N104 Ni11 Cs21 122.40(3) . . ?
C102 N101 Ni11 127.06(9) . . ?
C105 N101 Ni11 127.74(9) . . ?
C105 N101 C102 105.18(11) . . ?
Ni11 N102 Cs21 92.01(4) . . ?
C107 N102 Cs21 94.24(8) . . ?
C107 N102 Ni11 127.28(9) . . ?
C107 N102 C110 105.03(11) . . ?
C110 N102 Cs21 79.01(7) . . ?
C110 N102 Ni11 127.52(9) . . ?
C112 N103 Ni11 127.28(9) . . ?
C115 N103 Ni11 127.28(9) . . ?
C115 N103 C112 105.06(11) . . ?
C117 N104 Ni11 127.54(10) . . ?
C120 N104 Ni11 127.15(9) . . ?
C120 N104 C117 105.32(11) . . ?
C102 C101 C120 124.85(13) . . ?
C102 C101 C121 116.68(12) . . ?
C120 C101 C121 118.44(12) . . ?
N101 C102 C101 125.39(13) . . ?
N101 C102 C103 110.25(12) . . ?
C101 C102 C103 124.36(13) . . ?
C102 C103 H103 126.5 . . ?
C104 C103 C102 107.05(13) . . ?
C104 C103 H103 126.5 . . ?
C103 C104 H104 126.4 . . ?
C103 C104 C105 107.24(12) . . ?
C105 C104 H104 126.4 . . ?
N101 C105 C104 110.27(12) . . ?
N101 C105 C106 125.19(13) . . ?
C106 C105 C104 124.54(13) . . ?
C105 C106 C107 124.15(13) . . ?
C105 C106 C127 119.81(12) . . ?
C107 C106 C127 116.04(12) . . ?
N102 C107 Cs21 63.62(7) . . ?
N102 C107 C106 125.41(13) . . ?
N102 C107 C108 110.43(12) . . ?
C106 C107 Cs21 113.69(9) . . ?
C106 C107 C108 124.14(13) . . ?
C108 C107 Cs21 88.48(8) . . ?
Cs21 C108 H108 123.8 . . ?
C107 C108 Cs21 69.78(8) . . ?
C107 C108 H108 126.5 . . ?
C109 C108 Cs21 71.52(8) . . ?
C109 C108 C107 106.94(12) . . ?
C109 C108 H108 126.5 . . ?
Cs21 C109 H109 113.8 . . ?
C108 C109 Cs21 88.12(9) . . ?
C108 C109 H109 126.5 . . ?
C108 C109 C110 106.96(13) . . ?
C110 C109 Cs21 63.42(7) . . ?
C110 C109 H109 126.5 . . ?
N102 C110 Cs21 76.75(7) . . ?
N102 C110 C109 110.59(12) . . ?
N102 C110 C111 125.34(12) . . ?
C109 C110 Cs21 93.75(8) . . ?
C111 C110 Cs21 98.47(8) . . ?
C111 C110 C109 124.07(13) . . ?
C110 C111 Cs21 60.10(7) . . ?
C110 C111 C133 117.72(12) . . ?
C112 C111 Cs21 96.80(8) . . ?
C112 C111 C110 124.16(13) . . ?
C112 C111 C133 118.12(12) . . ?
C133 C111 Cs21 113.76(8) . . ?
N103 C112 C111 125.49(13) . . ?
N103 C112 C113 110.70(12) . . ?
C111 C112 C113 123.81(13) . . ?
C112 C113 H113 126.7 . . ?
C114 C113 C112 106.55(13) . . ?
C114 C113 H113 126.7 . . ?
C113 C114 H114 126.3 . . ?
C113 C114 C115 107.38(12) . . ?
C115 C114 H114 126.3 . . ?
N103 C115 C114 110.28(12) . . ?
N103 C115 C116 125.34(13) . . ?
C116 C115 C114 124.38(13) . . ?
C115 C116 C139 115.72(12) . . ?
C117 C116 C115 124.58(13) . . ?
C117 C116 C139 119.70(12) . . ?
N104 C117 C116 124.99(13) . . ?
N104 C117 C118 110.19(12) . . ?
C116 C117 C118 124.81(13) . . ?
C117 C118 H118 126.5 . . ?
C119 C118 C117 107.09(13) . . ?
C119 C118 H118 126.5 . . ?
C118 C119 H119 126.5 . . ?
C118 C119 C120 106.94(13) . . ?
C120 C119 H119 126.5 . . ?
N104 C120 C101 125.04(13) . . ?
N104 C120 C119 110.44(12) . . ?
C101 C120 C119 124.51(13) . . ?
C122 C121 C101 121.85(13) . . ?
C122 C121 C126 118.23(13) . . ?
C126 C121 C101 119.90(13) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.66(14) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 C122 120.54(14) . . ?
C124 C123 H123 119.7 . . ?
C123 C124 H124 120.3 . . ?
C123 C124 C125 119.32(14) . . ?
C125 C124 H124 120.3 . . ?
C124 C125 H125 119.8 . . ?
C126 C125 C124 120.30(15) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.5 . . ?
C125 C126 C121 120.95(14) . . ?
C125 C126 H126 119.5 . . ?
C128 C127 C106 122.18(13) . . ?
C128 C127 C132 118.34(14) . . ?
C132 C127 C106 119.37(13) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 C127 120.52(15) . . ?
C129 C128 H128 119.7 . . ?
C128 C129 H129 119.7 . . ?
C130 C129 C128 120.63(16) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119.48(15) . . ?
C131 C130 H130 120.3 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.00(16) . . ?
C132 C131 H131 120.0 . . ?
C127 C132 H132 119.5 . . ?
C131 C132 C127 121.00(15) . . ?
C131 C132 H132 119.5 . . ?
C134 C133 C111 120.05(13) . . ?
C134 C133 C138 118.91(13) . . ?
C138 C133 C111 121.04(13) . . ?
C133 C134 H134 119.8 . . ?
C135 C134 C133 120.49(14) . . ?
C135 C134 H134 119.8 . . ?
C134 C135 H135 119.9 . . ?
C136 C135 C134 120.22(15) . . ?
C136 C135 H135 119.9 . . ?
C135 C136 H136 120.2 . . ?
C137 C136 C135 119.69(14) . . ?
C137 C136 H136 120.2 . . ?
C136 C137 H137 119.9 . . ?
C136 C137 C138 120.23(15) . . ?
C138 C137 H137 119.9 . . ?
C133 C138 H138 119.8 . . ?
C137 C138 C133 120.46(15) . . ?
C137 C138 H138 119.8 . . ?
C140 C139 C116 119.50(13) . . ?
C144 C139 C116 121.99(13) . . ?
C144 C139 C140 118.29(13) . . ?
C139 C140 H140 119.6 . . ?
C141 C140 C139 120.90(14) . . ?
C141 C140 H140 119.6 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 C140 120.05(15) . . ?
C142 C141 H141 120.0 . . ?
C141 C142 H142 120.1 . . ?
C141 C142 C143 119.75(14) . . ?
C143 C142 H142 120.1 . . ?
C142 C143 H143 119.9 . . ?
C142 C143 C144 120.15(15) . . ?
C144 C143 H143 119.9 . . ?
C139 C144 H144 119.6 . . ?
C143 C144 C139 120.77(14) . . ?
C143 C144 H144 119.6 . . ?
C32 C31 C36 117.58(19) . . ?
C32 C31 C37 120.73(19) . . ?
C36 C31 C37 121.59(19) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.53(18) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.28(19) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(2) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.23(19) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.26(19) . . ?
C35 C36 H36 119.4 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Cs21 O201 C202 C201 -26.34(16) . . . . ?
Cs21 O201 C203 C204 63.70(14) . . . . ?
Cs21 O202 C204 C203 23.06(18) . . . . ?
Cs21 O202 C205 C206 3.9(2) . . . . ?
Cs21 O205 C214 C213 -12.95(18) . . . . ?
Cs21 O205 C215 C216 52.63(17) . . . . ?
Cs21 O206 C216 C215 41.05(18) . . . . ?
Cs21 O206 C217 C218 -25.76(17) . . . . ?
Cs21 N201 C201 C202 -71.31(14) . . . . ?
Cs21 N201 C207 C208 -12.6(3) . . . . ?
Cs21 N201 C213 C214 76.26(15) . . . . ?
Cs21 N202 C206 C205 69.54(15) . . . . ?
Cs21 N202 C212 C211 13.1(2) . . . . ?
Cs21 N202 C218 C217 -68.98(15) . . . . ?
Cs21 C201 C202 O201 19.54(12) . . . . ?
Cs21 C203 C204 O202 -15.18(12) . . . . ?
Cs21 C205 C206 N202 -53.68(12) . . . . ?
Cs21 C213 C214 O205 9.79(14) . . . . ?
Cs21 C215 C216 O206 -27.42(12) . . . . ?
Cs21 C217 C218 N202 52.62(12) . . . . ?
Cs21 N102 C107 C106 101.41(13) . . . . ?
Cs21 N102 C107 C108 -77.50(11) . . . . ?
Cs21 N102 C110 C109 89.04(10) . . . . ?
Cs21 N102 C110 C111 -91.06(13) . . . . ?
Cs21 C107 C108 C109 -62.27(11) . . . . ?
Cs21 C108 C109 C110 -61.44(9) . . . . ?
Cs21 C109 C110 N102 -77.25(10) . . . . ?
Cs21 C109 C110 C111 102.85(14) . . . . ?
Cs21 C110 C111 C112 -76.98(14) . . . . ?
Cs21 C110 C111 C133 102.87(11) . . . . ?
Cs21 C111 C112 N103 -53.36(14) . . . . ?
Cs21 C111 C112 C113 127.25(13) . . . . ?
Cs21 C111 C133 C134 -31.67(15) . . . . ?
Cs21 C111 C133 C138 148.15(11) . . . . ?
O201 C203 C204 Cs21 -44.82(11) . . . . ?
O201 C203 C204 O202 -60.00(18) . . . . ?
O202 C205 C206 Cs21 -2.61(13) . . . . ?
O202 C205 C206 N202 -56.3(2) . . . . ?
O203 C209 C210 O204 -64.13(19) . . . . ?
O204 C211 C212 N202 -85.18(18) . . . . ?
O205 C215 C216 Cs21 -34.03(11) . . . . ?
O205 C215 C216 O206 -61.5(2) . . . . ?
O206 C217 C218 Cs21 17.88(12) . . . . ?
O206 C217 C218 N202 70.50(19) . . . . ?
N201 C201 C202 Cs21 55.04(11) . . . . ?
N201 C201 C202 O201 74.58(18) . . . . ?
N201 C207 C208 O203 68.5(2) . . . . ?
N201 C213 C214 Cs21 -61.85(12) . . . . ?
N201 C213 C214 O205 -52.1(2) . . . . ?
C201 N201 C207 C208 -136.19(17) . . . . ?
C201 N201 C213 Cs21 97.09(12) . . . . ?
C201 N201 C213 C214 173.35(15) . . . . ?
C202 O201 C203 Cs21 127.50(14) . . . . ?
C202 O201 C203 C204 -168.80(14) . . . . ?
C203 O201 C202 Cs21 -122.85(14) . . . . ?
C203 O201 C202 C201 -149.20(14) . . . . ?
C204 O202 C205 Cs21 172.51(19) . . . . ?
C204 O202 C205 C206 176.43(15) . . . . ?
C205 O202 C204 Cs21 -172.61(19) . . . . ?
C205 O202 C204 C203 -149.56(15) . . . . ?
C206 N202 C212 C211 131.19(16) . . . . ?
C206 N202 C218 Cs21 -101.53(12) . . . . ?
C206 N202 C218 C217 -170.51(15) . . . . ?
C207 N201 C201 Cs21 142.27(14) . . . . ?
C207 N201 C201 C202 70.96(19) . . . . ?
C207 N201 C213 Cs21 -137.28(13) . . . . ?
C207 N201 C213 C214 -61.0(2) . . . . ?
C208 O203 C209 C210 171.96(14) . . . . ?
C209 O203 C208 C207 173.87(14) . . . . ?
C210 O204 C211 C212 -159.97(13) . . . . ?
C211 O204 C210 C209 -65.66(18) . . . . ?
C212 N202 C206 Cs21 -132.53(14) . . . . ?
C212 N202 C206 C205 -62.99(19) . . . . ?
C212 N202 C218 Cs21 131.80(14) . . . . ?
C212 N202 C218 C217 62.8(2) . . . . ?
C213 N201 C201 Cs21 -92.37(12) . . . . ?
C213 N201 C201 C202 -163.68(15) . . . . ?
C213 N201 C207 C208 99.11(19) . . . . ?
C214 O205 C215 Cs21 139.67(16) . . . . ?
C214 O205 C215 C216 -167.70(15) . . . . ?
C215 O205 C214 Cs21 -139.75(17) . . . . ?
C215 O205 C214 C213 -152.71(15) . . . . ?
C216 O206 C217 Cs21 -143.88(17) . . . . ?
C216 O206 C217 C218 -169.65(14) . . . . ?
C217 O206 C216 Cs21 144.40(16) . . . . ?
C217 O206 C216 C215 -174.55(15) . . . . ?
C218 N202 C206 Cs21 102.41(13) . . . . ?
C218 N202 C206 C205 171.95(15) . . . . ?
C218 N202 C212 C211 -104.05(18) . . . . ?
Ni11 N101 C102 C101 2.0(2) . . . . ?
Ni11 N101 C102 C103 -177.95(9) . . . . ?
Ni11 N101 C105 C104 178.55(9) . . . . ?
Ni11 N101 C105 C106 -0.4(2) . . . . ?
Ni11 N102 C107 Cs21 -95.78(9) . . . . ?
Ni11 N102 C107 C106 5.6(2) . . . . ?
Ni11 N102 C107 C108 -173.28(9) . . . . ?
Ni11 N102 C110 Cs21 84.03(9) . . . . ?
Ni11 N102 C110 C109 173.07(9) . . . . ?
Ni11 N102 C110 C111 -7.0(2) . . . . ?
Ni11 N103 C112 C111 -7.6(2) . . . . ?
Ni11 N103 C112 C113 171.84(10) . . . . ?
Ni11 N103 C115 C114 -171.48(10) . . . . ?
Ni11 N103 C115 C116 8.3(2) . . . . ?
Ni11 N104 C117 C116 0.3(2) . . . . ?
Ni11 N104 C117 C118 -178.70(10) . . . . ?
Ni11 N104 C120 C101 -2.1(2) . . . . ?
Ni11 N104 C120 C119 178.90(10) . . . . ?
N101 C102 C103 C104 -1.06(16) . . . . ?
N101 C105 C106 C107 4.0(2) . . . . ?
N101 C105 C106 C127 -176.45(13) . . . . ?
N102 C107 C108 Cs21 61.04(9) . . . . ?
N102 C107 C108 C109 -1.23(16) . . . . ?
N102 C110 C111 Cs21 79.72(13) . . . . ?
N102 C110 C111 C112 2.7(2) . . . . ?
N102 C110 C111 C133 -177.41(13) . . . . ?
N103 C112 C113 C114 0.50(17) . . . . ?
N103 C115 C116 C117 -5.4(2) . . . . ?
N103 C115 C116 C139 175.01(13) . . . . ?
N104 C117 C118 C119 -0.89(17) . . . . ?
C101 C102 C103 C104 179.00(14) . . . . ?
C101 C121 C122 C123 -177.80(13) . . . . ?
C101 C121 C126 C125 178.19(15) . . . . ?
C102 N101 C105 C104 -0.03(15) . . . . ?
C102 N101 C105 C106 -178.99(13) . . . . ?
C102 C101 C120 N104 1.6(2) . . . . ?
C102 C101 C120 C119 -179.56(14) . . . . ?
C102 C101 C121 C122 108.55(16) . . . . ?
C102 C101 C121 C126 -69.81(18) . . . . ?
C102 C103 C104 C105 0.99(16) . . . . ?
C103 C104 C105 N101 -0.63(17) . . . . ?
C103 C104 C105 C106 178.34(14) . . . . ?
C104 C105 C106 C107 -174.79(14) . . . . ?
C104 C105 C106 C127 4.7(2) . . . . ?
C105 N101 C102 C101 -179.41(13) . . . . ?
C105 N101 C102 C103 0.65(15) . . . . ?
C105 C106 C107 Cs21 66.78(16) . . . . ?
C105 C106 C107 N102 -6.8(2) . . . . ?
C105 C106 C107 C108 172.00(14) . . . . ?
C105 C106 C127 C128 -64.96(19) . . . . ?
C105 C106 C127 C132 118.93(16) . . . . ?
C106 C107 C108 Cs21 -117.88(14) . . . . ?
C106 C107 C108 C109 179.85(13) . . . . ?
C106 C127 C128 C129 -173.95(14) . . . . ?
C106 C127 C132 C131 174.60(14) . . . . ?
C107 N102 C110 Cs21 -91.48(9) . . . . ?
C107 N102 C110 C109 -2.43(15) . . . . ?
C107 N102 C110 C111 177.46(13) . . . . ?
C107 C106 C127 C128 114.61(16) . . . . ?
C107 C106 C127 C132 -61.50(18) . . . . ?
C107 C108 C109 Cs21 61.14(10) . . . . ?
C107 C108 C109 C110 -0.30(16) . . . . ?
C108 C109 C110 Cs21 78.99(11) . . . . ?
C108 C109 C110 N102 1.74(16) . . . . ?
C108 C109 C110 C111 -178.16(13) . . . . ?
C109 C110 C111 Cs21 -100.40(14) . . . . ?
C109 C110 C111 C112 -177.37(14) . . . . ?
C109 C110 C111 C133 2.5(2) . . . . ?
C110 N102 C107 Cs21 79.74(9) . . . . ?
C110 N102 C107 C106 -178.86(13) . . . . ?
C110 N102 C107 C108 2.24(15) . . . . ?
C110 C111 C112 N103 4.9(2) . . . . ?
C110 C111 C112 C113 -174.48(14) . . . . ?
C110 C111 C133 C134 -99.09(16) . . . . ?
C110 C111 C133 C138 80.73(18) . . . . ?
C111 C112 C113 C114 179.97(14) . . . . ?
C111 C133 C134 C135 178.85(14) . . . . ?
C111 C133 C138 C137 -179.44(14) . . . . ?
C112 N103 C115 C114 1.74(15) . . . . ?
C112 N103 C115 C116 -178.45(13) . . . . ?
C112 C111 C133 C134 80.78(17) . . . . ?
C112 C111 C133 C138 -99.41(17) . . . . ?
C112 C113 C114 C115 0.58(16) . . . . ?
C113 C114 C115 N103 -1.49(17) . . . . ?
C113 C114 C115 C116 178.70(14) . . . . ?
C114 C115 C116 C117 174.38(14) . . . . ?
C114 C115 C116 C139 -5.2(2) . . . . ?
C115 N103 C112 C111 179.15(13) . . . . ?
C115 N103 C112 C113 -1.39(15) . . . . ?
C115 C116 C117 N104 0.9(2) . . . . ?
C115 C116 C117 C118 179.76(14) . . . . ?
C115 C116 C139 C140 -59.44(18) . . . . ?
C115 C116 C139 C144 115.02(16) . . . . ?
C116 C117 C118 C119 -179.93(14) . . . . ?
C116 C139 C140 C141 171.29(14) . . . . ?
C116 C139 C144 C143 -171.77(14) . . . . ?
C117 N104 C120 C101 178.08(13) . . . . ?
C117 N104 C120 C119 -0.89(15) . . . . ?
C117 C116 C139 C140 120.95(16) . . . . ?
C117 C116 C139 C144 -64.59(19) . . . . ?
C117 C118 C119 C120 0.31(16) . . . . ?
C118 C119 C120 N104 0.36(17) . . . . ?
C118 C119 C120 C101 -178.61(14) . . . . ?
C120 N104 C117 C116 -179.88(13) . . . . ?
C120 N104 C117 C118 1.08(15) . . . . ?
C120 C101 C102 N101 -1.5(2) . . . . ?
C120 C101 C102 C103 178.39(14) . . . . ?
C120 C101 C121 C122 -73.42(18) . . . . ?
C120 C101 C121 C126 108.22(16) . . . . ?
C121 C101 C102 N101 176.35(13) . . . . ?
C121 C101 C102 C103 -3.7(2) . . . . ?
C121 C101 C120 N104 -176.24(13) . . . . ?
C121 C101 C120 C119 2.6(2) . . . . ?
C121 C122 C123 C124 -0.5(2) . . . . ?
C122 C121 C126 C125 -0.2(2) . . . . ?
C122 C123 C124 C125 0.1(2) . . . . ?
C123 C124 C125 C126 0.3(3) . . . . ?
C124 C125 C126 C121 -0.2(3) . . . . ?
C126 C121 C122 C123 0.6(2) . . . . ?
C127 C106 C107 Cs21 -112.77(11) . . . . ?
C127 C106 C107 N102 173.69(13) . . . . ?
C127 C106 C107 C108 -7.6(2) . . . . ?
C127 C128 C129 C130 -1.1(2) . . . . ?
C128 C127 C132 C131 -1.7(2) . . . . ?
C128 C129 C130 C131 -0.7(2) . . . . ?
C129 C130 C131 C132 1.2(2) . . . . ?
C130 C131 C132 C127 0.0(2) . . . . ?
C132 C127 C128 C129 2.2(2) . . . . ?
C133 C111 C112 N103 -174.93(13) . . . . ?
C133 C111 C112 C113 5.7(2) . . . . ?
C133 C134 C135 C136 0.9(2) . . . . ?
C134 C133 C138 C137 0.4(2) . . . . ?
C134 C135 C136 C137 -0.2(2) . . . . ?
C135 C136 C137 C138 -0.4(2) . . . . ?
C136 C137 C138 C133 0.3(2) . . . . ?
C138 C133 C134 C135 -1.0(2) . . . . ?
C139 C116 C117 N104 -179.57(13) . . . . ?
C139 C116 C117 C118 -0.7(2) . . . . ?
C139 C140 C141 C142 1.2(2) . . . . ?
C140 C139 C144 C143 2.8(2) . . . . ?
C140 C141 C142 C143 1.6(2) . . . . ?
C141 C142 C143 C144 -2.2(2) . . . . ?
C142 C143 C144 C139 0.0(2) . . . . ?
C144 C139 C140 C141 -3.4(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
C37 C31 C32 C33 176.08(17) . . . . ?
C37 C31 C36 C35 -175.96(17) . . . . ?

####################################################################### 
# 
# 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_exp_1531_int1
_database_code_depnum_ccdc_archive 'CCDC 2098888'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_chemical_oxdiff_formula         C112H132N8O12Cu1Cs2
_diffrn_orient_matrix_UB_11      -0.0189042000
_diffrn_orient_matrix_UB_12      -0.0054941000
_diffrn_orient_matrix_UB_13      -0.0332250000
_diffrn_orient_matrix_UB_21      -0.0148102000
_diffrn_orient_matrix_UB_22      -0.0114561000
_diffrn_orient_matrix_UB_23      0.0222036000
_diffrn_orient_matrix_UB_31      -0.0260993000
_diffrn_orient_matrix_UB_32      0.0104811000
_diffrn_orient_matrix_UB_33      0.0068445000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C160 H200 Cs4 Cu2 N16 O24'
_chemical_formula_moiety         
'C80 H100 Cs2 Cu N8 O12, C62 H64 Cs Cu N6 O6, C18 H36 Cs N2 O6'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         3390.07
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.033
_oxdiff_exptl_absorpt_empirical_full_min 0.955
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.0683(2)
_cell_length_b                   43.0660(5)
_cell_length_c                   17.5575(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8160(10)
_cell_angle_gamma                90
_cell_volume                     15120.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42722
_cell_measurement_theta_min      2.0450
_cell_measurement_theta_max      27.2490
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             6968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.314
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.685
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  53.00   0.50   32.00    --   16.58 -37.00 150.00  236
  2  ω    -52.00  48.00   0.50   32.00    --   16.58 -37.00  30.00  200
  3  ω     31.00  57.00   0.50   32.00    --   16.58  57.00 120.00   52
  4  ω    -18.00  -9.50   0.50   32.00    --   16.58  57.00 -30.00   17
;
_diffrn_reflns_number            83385
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32866
_reflns_number_gt                27979
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0373P)²+22.2178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         32866
_refine_ls_number_parameters     1877
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.0690
-1 2 -1 0.1922
1 2 -1 0.1202
0 1 0 0.1652
-1 2 1 0.1334
0 0 -1 0.2113
1 -2 1 0.1787
2 -1 1 0.1696
1 -2 -1 0.2267

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 -1.9993 0.0003 0.0299 0.0377 0.0051
-1.0002 1.9986 -1.0002 0.0412 -0.0303 0.0402
0.9992 1.9983 -1.0005 0.0034 -0.0599 -0.0120
-0.0000 0.9998 -0.0001 -0.0055 -0.0115 0.0105
-0.9992 2.0007 1.0000 -0.0253 0.0141 0.0539
-0.0005 -0.0010 -1.0001 0.0332 -0.0222 -0.0068
1.0002 -1.9986 1.0002 -0.0412 0.0303 -0.0402
2.0000 -0.9990 1.0000 -0.0655 0.0040 -0.0558
0.9992 -2.0007 -1.0000 0.0253 -0.0141 -0.0539

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O31B-C311 \\sim O31A-C311
 with sigma of 0.02
 O31B-C32B \\sim O31A-C32A
 with sigma of 0.02
 C32B-C31B \\sim C32A-C31A
 with sigma of 0.02
 O303-C31A \\sim O303-C31B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32B \\sim C32A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O31B \\sim O31A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C31A \\sim C31B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(O31B) = Uanis(O31A)
4. Others
 Sof(O31B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(H31G)=Sof(H31H)=1-FVAR(1)
 Sof(O31A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H31E)=Sof(H31F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C31A(H31A,H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,H32D), C201(H20A,
 H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,H20J),
 C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R), C210(H21A,
 H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,H21J),
 C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R), C301(H30A,
 H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,H30J),
 C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C311(H31E,H31F), C311(H31G,
 H31H), C312(H31I,H31J), C313(H31K,H31L), C314(H31M,H31N), C315(H31O,H31P),
 C316(H31Q,H31R), C317(H31S,H31T), C318(H31U,H31V), C501(H50A,H50B), C502(H50C,
 H50D), C503(H50E,H50F), C504(H50G,H50H), C505(H50I,H50J), C506(H50K,H50L),
 C507(H50M,H50N), C508(H50O,H50P), C509(H50Q,H50R), C510(H51A,H51B), C511(H51C,
 H51D), C512(H51E,H51F), C513(H51G,H51H), C514(H51I,H51J), C515(H51K,H51L),
 C516(H51M,H51N), C517(H51O,H51P), C518(H51Q,H51R), C601(H60A,H60B), C602(H60C,
 H60D), C603(H60E,H60F), C604(H60G,H60H), C605(H60I,H60J), C606(H60K,H60L),
 C607(H60M,H60N), C608(H60O,H60P), C609(H60Q,H60R), C610(H61A,H61B), C611(H61C,
 H61D), C612(H61E,H61F), C613(H61G,H61H), C614(H61I,H61J), C615(H61K,H61L),
 C616(H61M,H61N), C617(H61O,H61P), C618(H61Q,H61R)
5.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C113(H113), C114(H114),
 C118(H118), C119(H119), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C403(H403), C404(H404),
 C408(H408), C409(H409), C413(H413), C414(H414), C418(H418), C419(H419),
 C422(H422), C423(H423), C424(H424), C425(H425), C426(H426), C428(H428),
 C429(H429), C430(H430), C431(H431), C432(H432), C434(H434), C435(H435),
 C436(H436), C437(H437), C438(H438), C440(H440), C441(H441), C442(H442),
 C443(H443), C444(H444)
;

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
Cs21 Cs 0.74587(2) 0.66060(2) 1.20053(2) 0.02063(5) Uani 1 1 d . . . . .
Cs31 Cs 0.77052(2) 0.59793(2) 0.82392(2) 0.01810(5) Uani 1 1 d . . . . .
Cu11 Cu 0.75687(2) 0.62951(2) 1.01149(2) 0.01528(8) Uani 1 1 d . . . . .
O31A O 0.83907(18) 0.65845(7) 0.61681(17) 0.0195(7) Uani 0.709(5) 1 d D U P A 1
O31B O 0.8757(5) 0.65865(19) 0.6334(4) 0.0195(7) Uani 0.291(5) 1 d D U P A 2
O201 O 0.64635(11) 0.60933(5) 1.19392(13) 0.0235(5) Uani 1 1 d . . . . .
O202 O 0.59744(11) 0.66890(5) 1.21440(13) 0.0254(5) Uani 1 1 d . . . . .
O203 O 0.68528(12) 0.59389(5) 1.40714(12) 0.0232(5) Uani 1 1 d . . . . .
O204 O 0.66714(14) 0.65497(5) 1.48182(14) 0.0353(6) Uani 1 1 d . . . . .
O205 O 0.86513(11) 0.63409(5) 1.30870(13) 0.0247(5) Uani 1 1 d . . . . .
O206 O 0.83005(11) 0.69789(5) 1.31223(13) 0.0243(5) Uani 1 1 d . . . . .
O301 O 0.91587(10) 0.58213(5) 0.81294(13) 0.0219(5) Uani 1 1 d . . . . .
O302 O 0.88038(11) 0.64366(5) 0.83244(13) 0.0235(5) Uani 1 1 d . . . . .
O303 O 0.85641(12) 0.59548(5) 0.54399(12) 0.0235(5) Uani 1 1 d D . . . .
O305 O 0.67800(11) 0.56420(6) 0.71369(13) 0.0287(5) Uani 1 1 d . . . . .
O306 O 0.65627(11) 0.62865(6) 0.71968(13) 0.0299(6) Uani 1 1 d . . . . .
N101 N 0.85244(11) 0.63733(5) 1.05514(14) 0.0119(5) Uani 1 1 d . . . . .
N102 N 0.73786(11) 0.67559(5) 1.01919(13) 0.0114(5) Uani 1 1 d . . . . .
N103 N 0.66139(11) 0.62174(5) 0.96833(13) 0.0108(5) Uani 1 1 d . . . . .
N104 N 0.77608(11) 0.58340(5) 1.00403(13) 0.0113(5) Uani 1 1 d . . . . .
N201 N 0.76281(14) 0.58335(6) 1.26973(15) 0.0226(6) Uani 1 1 d . . . . .
N202 N 0.68692(13) 0.70736(6) 1.32038(15) 0.0206(6) Uani 1 1 d . . . . .
N301 N 0.81855(14) 0.54729(6) 0.70745(15) 0.0205(6) Uani 1 1 d . . . . .
N302 N 0.76984(16) 0.67373(6) 0.75784(16) 0.0293(7) Uani 1 1 d . . . . .
C31A C 0.8869(3) 0.62464(11) 0.5286(3) 0.0227(12) Uani 0.709(5) 1 d D U P A 1
H31A H 0.899952 0.624296 0.475436 0.027 Uiso 0.709(5) 1 calc R U P A 1
H31B H 0.928389 0.626743 0.562911 0.027 Uiso 0.709(5) 1 calc R U P A 1
C31B C 0.8524(7) 0.6268(3) 0.5189(7) 0.026(3) Uani 0.291(5) 1 d D U P A 2
H31C H 0.806140 0.634258 0.522480 0.031 Uiso 0.291(5) 1 calc R U P A 2
H31D H 0.861520 0.627475 0.464412 0.031 Uiso 0.291(5) 1 calc R U P A 2
C32A C 0.8445(2) 0.65261(10) 0.5381(2) 0.0209(11) Uani 0.709(5) 1 d D U P A 1
H32A H 0.864712 0.670824 0.514437 0.025 Uiso 0.709(5) 1 calc R U P A 1
H32B H 0.799496 0.649220 0.511922 0.025 Uiso 0.709(5) 1 calc R U P A 1
C32B C 0.8987(5) 0.6484(3) 0.5619(6) 0.026(3) Uani 0.291(5) 1 d D U P A 2
H32C H 0.942541 0.637980 0.572400 0.031 Uiso 0.291(5) 1 calc R U P A 2
H32D H 0.905550 0.666746 0.529671 0.031 Uiso 0.291(5) 1 calc R U P A 2
C101 C 0.89644(13) 0.58339(7) 1.05024(16) 0.0129(6) Uani 1 1 d . . . . .
C102 C 0.83717(13) 0.56897(6) 1.02277(16) 0.0129(6) Uani 1 1 d . . . . .
C103 C 0.83028(14) 0.53620(7) 1.01066(18) 0.0168(6) Uani 1 1 d . . . . .
H103 H 0.864573 0.521079 1.019186 0.020 Uiso 1 1 calc R U . . .
C104 C 0.76541(14) 0.53070(7) 0.98462(17) 0.0161(6) Uani 1 1 d . . . . .
H104 H 0.746426 0.511041 0.971210 0.019 Uiso 1 1 calc R U . . .
C105 C 0.73113(13) 0.55976(6) 0.98113(16) 0.0117(5) Uani 1 1 d . . . . .
C106 C 0.66376(13) 0.56380(6) 0.95672(16) 0.0116(5) Uani 1 1 d . . . . .
C107 C 0.63068(13) 0.59285(6) 0.95401(15) 0.0113(5) Uani 1 1 d . . . . .
C108 C 0.56087(14) 0.59700(7) 0.93761(16) 0.0140(6) Uani 1 1 d . . . . .
H108 H 0.528855 0.581077 0.926053 0.017 Uiso 1 1 calc R U . . .
C109 C 0.54794(14) 0.62834(7) 0.94148(16) 0.0136(6) Uani 1 1 d . . . . .
H109 H 0.505493 0.638057 0.932605 0.016 Uiso 1 1 calc R U . . .
C110 C 0.60975(13) 0.64338(6) 0.96116(16) 0.0116(5) Uani 1 1 d . . . . .
C111 C 0.61732(13) 0.67563(6) 0.97326(16) 0.0119(5) Uani 1 1 d . . . . .
C112 C 0.67686(13) 0.69042(6) 0.99915(16) 0.0120(5) Uani 1 1 d . . . . .
C113 C 0.68537(14) 0.72313(7) 1.00858(17) 0.0156(6) Uani 1 1 d . . . . .
H113 H 0.651643 0.738435 0.998751 0.019 Uiso 1 1 calc R U . . .
C114 C 0.75025(14) 0.72858(7) 1.03413(18) 0.0162(6) Uani 1 1 d . . . . .
H114 H 0.769845 0.748276 1.045824 0.019 Uiso 1 1 calc R U . . .
C115 C 0.78342(13) 0.69925(6) 1.04012(16) 0.0124(6) Uani 1 1 d . . . . .
C116 C 0.85049(14) 0.69514(6) 1.06543(16) 0.0126(6) Uani 1 1 d . . . . .
C117 C 0.88268(13) 0.66598(6) 1.07091(16) 0.0123(5) Uani 1 1 d . . . . .
C118 C 0.95233(14) 0.66178(7) 1.09083(17) 0.0150(6) Uani 1 1 d . . . . .
H118 H 0.984072 0.677644 1.104186 0.018 Uiso 1 1 calc R U . . .
C119 C 0.96504(13) 0.63052(7) 1.08711(16) 0.0139(6) Uani 1 1 d . . . . .
H119 H 1.007190 0.620724 1.097964 0.017 Uiso 1 1 calc R U . . .
C120 C 0.90376(13) 0.61554(6) 1.06412(16) 0.0120(5) Uani 1 1 d . . . . .
C121 C 0.95759(13) 0.56354(6) 1.06237(17) 0.0130(6) Uani 1 1 d . . . . .
C122 C 0.98751(14) 0.55153(7) 0.99972(17) 0.0157(6) Uani 1 1 d . . . . .
H122 H 0.969078 0.556200 0.949412 0.019 Uiso 1 1 calc R U . . .
C123 C 1.04411(14) 0.53279(7) 1.01015(18) 0.0186(6) Uani 1 1 d . . . . .
H123 H 1.063711 0.524648 0.966976 0.022 Uiso 1 1 calc R U . . .
C124 C 1.07193(15) 0.52597(7) 1.08287(19) 0.0206(7) Uani 1 1 d . . . . .
H124 H 1.110801 0.513358 1.089915 0.025 Uiso 1 1 calc R U . . .
C125 C 1.04264(16) 0.53767(8) 1.14511(19) 0.0236(7) Uani 1 1 d . . . . .
H125 H 1.061360 0.532981 1.195286 0.028 Uiso 1 1 calc R U . . .
C126 C 0.98597(15) 0.55626(7) 1.13507(18) 0.0207(7) Uani 1 1 d . . . . .
H126 H 0.966367 0.564104 1.178555 0.025 Uiso 1 1 calc R U . . .
C127 C 0.62318(13) 0.53554(6) 0.93623(17) 0.0126(6) Uani 1 1 d . . . . .
C128 C 0.60130(15) 0.52909(7) 0.86026(18) 0.0209(7) Uani 1 1 d . . . . .
H128 H 0.612367 0.542895 0.821052 0.025 Uiso 1 1 calc R U . . .
C129 C 0.56343(16) 0.50265(8) 0.8413(2) 0.0262(7) Uani 1 1 d . . . . .
H129 H 0.548373 0.498733 0.789408 0.031 Uiso 1 1 calc R U . . .
C130 C 0.54760(15) 0.48201(7) 0.8977(2) 0.0266(8) Uani 1 1 d . . . . .
H130 H 0.522300 0.463847 0.884680 0.032 Uiso 1 1 calc R U . . .
C131 C 0.56892(15) 0.48810(7) 0.9728(2) 0.0250(7) Uani 1 1 d . . . . .
H131 H 0.558098 0.474122 1.011791 0.030 Uiso 1 1 calc R U . . .
C132 C 0.60616(14) 0.51459(7) 0.99193(19) 0.0186(6) Uani 1 1 d . . . . .
H132 H 0.620323 0.518508 1.044036 0.022 Uiso 1 1 calc R U . . .
C133 C 0.55702(13) 0.69610(6) 0.96037(16) 0.0121(5) Uani 1 1 d . . . . .
C134 C 0.52287(14) 0.69931(7) 0.88826(17) 0.0144(6) Uani 1 1 d . . . . .
H134 H 0.536653 0.687536 0.846611 0.017 Uiso 1 1 calc R U . . .
C135 C 0.46896(14) 0.71952(7) 0.87650(17) 0.0163(6) Uani 1 1 d . . . . .
H135 H 0.446248 0.721412 0.827026 0.020 Uiso 1 1 calc R U . . .
C136 C 0.44813(14) 0.73694(7) 0.93664(17) 0.0146(6) Uani 1 1 d . . . . .
H136 H 0.411218 0.750703 0.928633 0.017 Uiso 1 1 calc R U . . .
C137 C 0.48168(14) 0.73403(7) 1.00829(17) 0.0153(6) Uani 1 1 d . . . . .
H137 H 0.468363 0.746159 1.049577 0.018 Uiso 1 1 calc R U . . .
C138 C 0.53474(14) 0.71346(7) 1.02015(17) 0.0148(6) Uani 1 1 d . . . . .
H138 H 0.556325 0.711179 1.070096 0.018 Uiso 1 1 calc R U . . .
C139 C 0.89193(14) 0.72347(6) 1.08401(18) 0.0149(6) Uani 1 1 d . . . . .
C140 C 0.91639(15) 0.74127(7) 1.0266(2) 0.0218(7) Uani 1 1 d . . . . .
H140 H 0.906612 0.735396 0.974670 0.026 Uiso 1 1 calc R U . . .
C141 C 0.95503(16) 0.76758(8) 1.0439(2) 0.0291(8) Uani 1 1 d . . . . .
H141 H 0.970946 0.779616 1.003808 0.035 Uiso 1 1 calc R U . . .
C142 C 0.97023(17) 0.77623(8) 1.1187(2) 0.0346(9) Uani 1 1 d . . . . .
H142 H 0.996887 0.794101 1.130463 0.041 Uiso 1 1 calc R U . . .
C143 C 0.94657(18) 0.75880(8) 1.1769(2) 0.0337(8) Uani 1 1 d . . . . .
H143 H 0.957028 0.764684 1.228657 0.040 Uiso 1 1 calc R U . . .
C144 C 0.90746(17) 0.73266(7) 1.1596(2) 0.0249(7) Uani 1 1 d . . . . .
H144 H 0.891102 0.720898 1.199828 0.030 Uiso 1 1 calc R U . . .
C201 C 0.74601(17) 0.57869(8) 1.18756(18) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.760823 0.557655 1.173714 0.030 Uiso 1 1 calc R U . . .
H20B H 0.771562 0.593852 1.159220 0.030 Uiso 1 1 calc R U . . .
C202 C 0.67261(18) 0.58203(8) 1.16152(19) 0.0265(7) Uani 1 1 d . . . . .
H20C H 0.666879 0.583336 1.105051 0.032 Uiso 1 1 calc R U . . .
H20D H 0.647871 0.563589 1.177574 0.032 Uiso 1 1 calc R U . . .
C203 C 0.58275(17) 0.61842(9) 1.1593(2) 0.0287(8) Uani 1 1 d . . . . .
H20E H 0.552456 0.600254 1.154210 0.034 Uiso 1 1 calc R U . . .
H20F H 0.587398 0.626978 1.107679 0.034 Uiso 1 1 calc R U . . .
C204 C 0.55461(16) 0.64268(8) 1.2092(2) 0.0301(8) Uani 1 1 d . . . . .
H20G H 0.509533 0.648920 1.187325 0.036 Uiso 1 1 calc R U . . .
H20H H 0.550430 0.634047 1.260864 0.036 Uiso 1 1 calc R U . . .
C205 C 0.57381(17) 0.69299(8) 1.2597(2) 0.0315(8) Uani 1 1 d . . . . .
H20I H 0.561950 0.684423 1.309154 0.038 Uiso 1 1 calc R U . . .
H20J H 0.533112 0.702322 1.233334 0.038 Uiso 1 1 calc R U . . .
C206 C 0.62682(18) 0.71743(8) 1.2737(2) 0.0308(8) Uani 1 1 d . . . . .
H20K H 0.640187 0.724705 1.223721 0.037 Uiso 1 1 calc R U . . .
H20L H 0.607228 0.735362 1.299178 0.037 Uiso 1 1 calc R U . . .
C207 C 0.72754(19) 0.56051(7) 1.31385(19) 0.0277(8) Uani 1 1 d . . . . .
H20M H 0.748829 0.539986 1.308406 0.033 Uiso 1 1 calc R U . . .
H20N H 0.680830 0.558901 1.291097 0.033 Uiso 1 1 calc R U . . .
C208 C 0.72628(19) 0.56755(7) 1.39818(19) 0.0269(7) Uani 1 1 d . . . . .
H20O H 0.708402 0.549475 1.424748 0.032 Uiso 1 1 calc R U . . .
H20P H 0.772225 0.571702 1.420965 0.032 Uiso 1 1 calc R U . . .
C209 C 0.67437(18) 0.59837(7) 1.48533(18) 0.0247(7) Uani 1 1 d . . . . .
H20Q H 0.717803 0.600562 1.516026 0.030 Uiso 1 1 calc R U . . .
H20R H 0.650834 0.580149 1.504589 0.030 Uiso 1 1 calc R U . . .
C210 C 0.63348(19) 0.62682(8) 1.4931(2) 0.0308(8) Uani 1 1 d . . . . .
H21A H 0.593765 0.625680 1.455744 0.037 Uiso 1 1 calc R U . . .
H21B H 0.617331 0.627048 1.544855 0.037 Uiso 1 1 calc R U . . .
C211 C 0.6777(2) 0.66225(8) 1.40418(19) 0.0301(8) Uani 1 1 d . . . . .
H21C H 0.643619 0.651980 1.368716 0.036 Uiso 1 1 calc R U . . .
H21D H 0.722587 0.655249 1.391909 0.036 Uiso 1 1 calc R U . . .
C212 C 0.67197(17) 0.69712(7) 1.39749(19) 0.0224(7) Uani 1 1 d . . . . .
H21E H 0.626134 0.703642 1.407153 0.027 Uiso 1 1 calc R U . . .
H21F H 0.703632 0.707040 1.436399 0.027 Uiso 1 1 calc R U . . .
C213 C 0.83531(17) 0.58034(8) 1.2885(2) 0.0292(8) Uani 1 1 d . . . . .
H21G H 0.850641 0.561236 1.263947 0.035 Uiso 1 1 calc R U . . .
H21H H 0.843540 0.577511 1.344504 0.035 Uiso 1 1 calc R U . . .
C214 C 0.87769(17) 0.60717(8) 1.2651(2) 0.0288(8) Uani 1 1 d . . . . .
H21I H 0.925590 0.601541 1.273191 0.035 Uiso 1 1 calc R U . . .
H21J H 0.867238 0.611600 1.210046 0.035 Uiso 1 1 calc R U . . .
C215 C 0.90997(16) 0.65874(9) 1.29455(19) 0.0282(8) Uani 1 1 d . . . . .
H21K H 0.905614 0.664093 1.239519 0.034 Uiso 1 1 calc R U . . .
H21L H 0.956613 0.652063 1.308460 0.034 Uiso 1 1 calc R U . . .
C216 C 0.89420(16) 0.68648(9) 1.3407(2) 0.0291(8) Uani 1 1 d . . . . .
H21M H 0.893727 0.680702 1.395204 0.035 Uiso 1 1 calc R U . . .
H21N H 0.928570 0.702733 1.336323 0.035 Uiso 1 1 calc R U . . .
C217 C 0.80562(18) 0.72216(8) 1.3573(2) 0.0295(8) Uani 1 1 d . . . . .
H21O H 0.836681 0.740049 1.358729 0.035 Uiso 1 1 calc R U . . .
H21P H 0.802637 0.714807 1.410376 0.035 Uiso 1 1 calc R U . . .
C218 C 0.73752(18) 0.73200(7) 1.3233(2) 0.0285(8) Uani 1 1 d . . . . .
H21Q H 0.721840 0.749538 1.353535 0.034 Uiso 1 1 calc R U . . .
H21R H 0.741642 0.739639 1.270681 0.034 Uiso 1 1 calc R U . . .
C301 C 0.87464(17) 0.53460(8) 0.7565(2) 0.0273(8) Uani 1 1 d . . . . .
H30A H 0.889842 0.515230 0.732974 0.033 Uiso 1 1 calc R U . . .
H30B H 0.858496 0.529060 0.806454 0.033 Uiso 1 1 calc R U . . .
C302 C 0.93367(16) 0.55611(8) 0.7701(2) 0.0272(8) Uani 1 1 d . . . . .
H30C H 0.971254 0.544948 0.798168 0.033 Uiso 1 1 calc R U . . .
H30D H 0.948510 0.563064 0.720515 0.033 Uiso 1 1 calc R U . . .
C303 C 0.96367(16) 0.60660(8) 0.8133(2) 0.0290(8) Uani 1 1 d . . . . .
H30E H 0.966435 0.614425 0.760627 0.035 Uiso 1 1 calc R U . . .
H30F H 1.008329 0.598732 0.832399 0.035 Uiso 1 1 calc R U . . .
C304 C 0.94315(17) 0.63247(8) 0.8638(2) 0.0309(8) Uani 1 1 d . . . . .
H30G H 0.939543 0.624713 0.916406 0.037 Uiso 1 1 calc R U . . .
H30H H 0.976764 0.649339 0.865850 0.037 Uiso 1 1 calc R U . . .
C305 C 0.8612(2) 0.67250(8) 0.8646(2) 0.0354(9) Uani 1 1 d . . . . .
H30I H 0.889710 0.689440 0.847447 0.043 Uiso 1 1 calc R U . . .
H30J H 0.867348 0.671390 0.921051 0.043 Uiso 1 1 calc R U . . .
C306 C 0.7893(2) 0.67914(8) 0.8397(2) 0.0363(9) Uani 1 1 d . . . . .
H30K H 0.760884 0.666020 0.870074 0.044 Uiso 1 1 calc R U . . .
H30L H 0.779824 0.701084 0.851645 0.044 Uiso 1 1 calc R U . . .
C307 C 0.83750(18) 0.55524(7) 0.63023(19) 0.0244(7) Uani 1 1 d . . . . .
H30M H 0.803924 0.546686 0.591278 0.029 Uiso 1 1 calc R U . . .
H30N H 0.881345 0.545797 0.622247 0.029 Uiso 1 1 calc R U . . .
C308 C 0.84165(16) 0.59016(7) 0.62086(17) 0.0204(7) Uani 1 1 d . . . . .
H30O H 0.798634 0.600021 0.630675 0.024 Uiso 1 1 calc R U . . .
H30P H 0.877324 0.598879 0.657011 0.024 Uiso 1 1 calc R U . . .
C311 C 0.8074(2) 0.68474(9) 0.6279(2) 0.0453(11) Uani 1 1 d D . . . .
H31E H 0.760125 0.682667 0.607583 0.054 Uiso 0.709(5) 1 calc R U P A 1
H31F H 0.827804 0.701554 0.599173 0.054 Uiso 0.709(5) 1 calc R U P A 1
H31G H 0.814930 0.702818 0.594842 0.054 Uiso 0.291(5) 1 calc R U P A 2
H31H H 0.764833 0.674434 0.610210 0.054 Uiso 0.291(5) 1 calc R U P A 2
C312 C 0.8102(2) 0.69348(8) 0.7110(2) 0.0330(9) Uani 1 1 d . . . . .
H31I H 0.857353 0.692639 0.732614 0.040 Uiso 1 1 calc R U . . .
H31J H 0.794830 0.715223 0.714975 0.040 Uiso 1 1 calc R U . . .
C313 C 0.76180(19) 0.52550(8) 0.7043(2) 0.0319(8) Uani 1 1 d . . . . .
H31K H 0.755431 0.518499 0.756935 0.038 Uiso 1 1 calc R U . . .
H31L H 0.773206 0.507022 0.674517 0.038 Uiso 1 1 calc R U . . .
C314 C 0.69669(19) 0.53873(9) 0.6694(2) 0.0350(9) Uani 1 1 d . . . . .
H31M H 0.701887 0.545599 0.616396 0.042 Uiso 1 1 calc R U . . .
H31N H 0.661457 0.522594 0.667715 0.042 Uiso 1 1 calc R U . . .
C315 C 0.61635(17) 0.57821(10) 0.6871(2) 0.0372(10) Uani 1 1 d . . . . .
H31O H 0.579088 0.563485 0.692133 0.045 Uiso 1 1 calc R U . . .
H31P H 0.616940 0.583913 0.632562 0.045 Uiso 1 1 calc R U . . .
C316 C 0.60677(16) 0.60669(10) 0.7341(2) 0.0368(10) Uani 1 1 d . . . . .
H31Q H 0.561800 0.615552 0.720678 0.044 Uiso 1 1 calc R U . . .
H31R H 0.610335 0.601232 0.789104 0.044 Uiso 1 1 calc R U . . .
C317 C 0.65080(19) 0.65618(9) 0.7637(2) 0.0395(10) Uani 1 1 d . . . . .
H31S H 0.661030 0.651384 0.818624 0.047 Uiso 1 1 calc R U . . .
H31T H 0.604461 0.664190 0.756622 0.047 Uiso 1 1 calc R U . . .
C318 C 0.6984(2) 0.68038(9) 0.7396(2) 0.0391(10) Uani 1 1 d . . . . .
H31U H 0.690367 0.683275 0.683622 0.047 Uiso 1 1 calc R U . . .
H31V H 0.687784 0.700286 0.764075 0.047 Uiso 1 1 calc R U . . .
Cs51 Cs 0.25915(2) 0.59626(2) 0.69338(2) 0.01718(5) Uani 1 1 d . . . . .
Cu41 Cu 0.25252(2) 0.62037(2) 0.50515(2) 0.01519(8) Uani 1 1 d . . . . .
O501 O 0.10683(10) 0.58425(5) 0.71161(11) 0.0166(4) Uani 1 1 d . . . . .
O502 O 0.15562(10) 0.64323(5) 0.67748(13) 0.0207(5) Uani 1 1 d . . . . .
O503 O 0.17164(10) 0.59125(5) 0.97368(12) 0.0169(4) Uani 1 1 d . . . . .
O504 O 0.18460(11) 0.66022(5) 0.96914(12) 0.0221(5) Uani 1 1 d . . . . .
O505 O 0.34074(10) 0.55551(5) 0.79560(12) 0.0201(5) Uani 1 1 d . . . . .
O506 O 0.37078(10) 0.61977(5) 0.81161(12) 0.0187(4) Uani 1 1 d . . . . .
N401 N 0.22849(11) 0.57464(5) 0.50444(13) 0.0112(5) Uani 1 1 d . . . . .
N402 N 0.34816(11) 0.60955(5) 0.54964(13) 0.0111(5) Uani 1 1 d . . . . .
N403 N 0.27570(11) 0.66523(5) 0.51491(14) 0.0114(5) Uani 1 1 d . . . . .
N404 N 0.15715(11) 0.63044(5) 0.46632(13) 0.0106(5) Uani 1 1 d . . . . .
N501 N 0.19975(12) 0.54408(6) 0.80694(14) 0.0160(5) Uani 1 1 d . . . . .
N502 N 0.26012(12) 0.66604(6) 0.78290(14) 0.0170(5) Uani 1 1 d . . . . .
C401 C 0.10884(13) 0.57697(6) 0.45561(16) 0.0108(5) Uani 1 1 d . . . . .
C402 C 0.16634(14) 0.56156(6) 0.48075(16) 0.0124(6) Uani 1 1 d . . . . .
C403 C 0.17090(14) 0.52812(7) 0.49002(17) 0.0146(6) Uani 1 1 d . . . . .
H403 H 0.135535 0.513696 0.479275 0.018 Uiso 1 1 calc R U . . .
C404 C 0.23411(14) 0.52110(6) 0.51655(17) 0.0149(6) Uani 1 1 d . . . . .
H404 H 0.251216 0.500887 0.527720 0.018 Uiso 1 1 calc R U . . .
C405 C 0.27128(14) 0.54993(6) 0.52496(16) 0.0124(6) Uani 1 1 d . . . . .
C406 C 0.33798(14) 0.55154(6) 0.55002(16) 0.0122(6) Uani 1 1 d . . . . .
C407 C 0.37534(13) 0.57979(6) 0.56011(16) 0.0117(5) Uani 1 1 d . . . . .
C408 C 0.44354(14) 0.58170(7) 0.58387(16) 0.0137(6) Uani 1 1 d . . . . .
H408 H 0.473366 0.564796 0.594174 0.016 Uiso 1 1 calc R U . . .
C409 C 0.45928(14) 0.61319(7) 0.58952(16) 0.0146(6) Uani 1 1 d . . . . .
H409 H 0.501904 0.621789 0.604836 0.018 Uiso 1 1 calc R U . . .
C410 C 0.40077(13) 0.62975(6) 0.56849(16) 0.0116(5) Uani 1 1 d . . . . .
C411 C 0.39444(13) 0.66318(6) 0.56671(16) 0.0114(5) Uani 1 1 d . . . . .
C412 C 0.33722(13) 0.67845(6) 0.54087(16) 0.0115(5) Uani 1 1 d . . . . .
C413 C 0.33343(14) 0.71170(6) 0.52946(17) 0.0132(6) Uani 1 1 d . . . . .
H413 H 0.368135 0.726176 0.543043 0.016 Uiso 1 1 calc R U . . .
C414 C 0.27242(14) 0.71861(7) 0.49636(17) 0.0148(6) Uani 1 1 d . . . . .
H414 H 0.256789 0.738693 0.481292 0.018 Uiso 1 1 calc R U . . .
C415 C 0.23488(13) 0.69003(6) 0.48780(16) 0.0113(5) Uani 1 1 d . . . . .
C416 C 0.16955(13) 0.68830(6) 0.45857(16) 0.0121(5) Uani 1 1 d . . . . .
C417 C 0.13112(13) 0.65993(6) 0.45225(16) 0.0116(5) Uani 1 1 d . . . . .
C418 C 0.06263(13) 0.65837(6) 0.42994(17) 0.0138(6) Uani 1 1 d . . . . .
H418 H 0.033508 0.675407 0.418101 0.017 Uiso 1 1 calc R U . . .
C419 C 0.04531(14) 0.62695(6) 0.42841(16) 0.0133(6) Uani 1 1 d . . . . .
H419 H 0.002269 0.618478 0.414692 0.016 Uiso 1 1 calc R U . . .
C420 C 0.10360(13) 0.61038(6) 0.45097(15) 0.0112(5) Uani 1 1 d . . . . .
C421 C 0.04761(14) 0.55826(6) 0.43210(16) 0.0128(6) Uani 1 1 d . . . . .
C422 C -0.01060(14) 0.56067(7) 0.46995(17) 0.0145(6) Uani 1 1 d . . . . .
H422 H -0.012153 0.575058 0.510777 0.017 Uiso 1 1 calc R U . . .
C423 C -0.06631(14) 0.54248(7) 0.44920(17) 0.0154(6) Uani 1 1 d . . . . .
H423 H -0.105338 0.544465 0.475910 0.019 Uiso 1 1 calc R U . . .
C424 C -0.06511(14) 0.52147(7) 0.38971(17) 0.0168(6) Uani 1 1 d . . . . .
H424 H -0.102958 0.508782 0.376040 0.020 Uiso 1 1 calc R U . . .
C425 C -0.00825(15) 0.51902(7) 0.35007(18) 0.0191(6) Uani 1 1 d . . . . .
H425 H -0.007479 0.505002 0.308376 0.023 Uiso 1 1 calc R U . . .
C426 C 0.04749(14) 0.53714(7) 0.37156(17) 0.0167(6) Uani 1 1 d . . . . .
H426 H 0.086351 0.535130 0.344559 0.020 Uiso 1 1 calc R U . . .
C427 C 0.37580(14) 0.52204(6) 0.56560(17) 0.0142(6) Uani 1 1 d . . . . .
C428 C 0.39367(16) 0.51219(7) 0.64049(19) 0.0224(7) Uani 1 1 d . . . . .
H428 H 0.381308 0.524364 0.682180 0.027 Uiso 1 1 calc R U . . .
C429 C 0.42926(18) 0.48484(8) 0.6546(2) 0.0322(8) Uani 1 1 d . . . . .
H429 H 0.440344 0.478278 0.705748 0.039 Uiso 1 1 calc R U . . .
C430 C 0.44869(17) 0.46706(8) 0.5945(2) 0.0327(9) Uani 1 1 d . . . . .
H430 H 0.473344 0.448450 0.604300 0.039 Uiso 1 1 calc R U . . .
C431 C 0.43192(16) 0.47661(7) 0.5203(2) 0.0293(8) Uani 1 1 d . . . . .
H431 H 0.444996 0.464506 0.478793 0.035 Uiso 1 1 calc R U . . .
C432 C 0.39597(15) 0.50387(7) 0.50604(19) 0.0209(7) Uani 1 1 d . . . . .
H432 H 0.384943 0.510245 0.454729 0.025 Uiso 1 1 calc R U . . .
C433 C 0.45499(13) 0.68175(6) 0.59276(16) 0.0112(5) Uani 1 1 d . . . . .
C434 C 0.45479(14) 0.70222(6) 0.65499(16) 0.0133(6) Uani 1 1 d . . . . .
H434 H 0.415662 0.703884 0.681650 0.016 Uiso 1 1 calc R U . . .
C435 C 0.51030(14) 0.72007(7) 0.67853(17) 0.0153(6) Uani 1 1 d . . . . .
H435 H 0.508815 0.733770 0.720768 0.018 Uiso 1 1 calc R U . . .
C436 C 0.56830(14) 0.71792(7) 0.64022(17) 0.0160(6) Uani 1 1 d . . . . .
H436 H 0.606392 0.730159 0.655903 0.019 Uiso 1 1 calc R U . . .
C437 C 0.56957(14) 0.69767(7) 0.57891(17) 0.0156(6) Uani 1 1 d . . . . .
H437 H 0.608985 0.695925 0.552786 0.019 Uiso 1 1 calc R U . . .
C438 C 0.51389(14) 0.67994(7) 0.55533(16) 0.0138(6) Uani 1 1 d . . . . .
H438 H 0.515709 0.666311 0.513007 0.017 Uiso 1 1 calc R U . . .
C439 C 0.13527(13) 0.71739(6) 0.43043(17) 0.0136(6) Uani 1 1 d . . . . .
C440 C 0.11306(16) 0.73953(7) 0.4797(2) 0.0230(7) Uani 1 1 d . . . . .
H440 H 0.119073 0.736015 0.533304 0.028 Uiso 1 1 calc R U . . .
C441 C 0.08215(17) 0.76678(7) 0.4527(2) 0.0277(8) Uani 1 1 d . . . . .
H441 H 0.067467 0.781617 0.487675 0.033 Uiso 1 1 calc R U . . .
C442 C 0.07286(16) 0.77224(7) 0.3754(2) 0.0285(8) Uani 1 1 d . . . . .
H442 H 0.051753 0.790790 0.356657 0.034 Uiso 1 1 calc R U . . .
C443 C 0.09463(19) 0.75038(8) 0.3251(2) 0.0338(8) Uani 1 1 d . . . . .
H443 H 0.088355 0.753997 0.271574 0.041 Uiso 1 1 calc R U . . .
C444 C 0.12553(17) 0.72327(7) 0.35225(19) 0.0251(7) Uani 1 1 d . . . . .
H444 H 0.140228 0.708518 0.317082 0.030 Uiso 1 1 calc R U . . .
C501 C 0.13311(15) 0.53499(7) 0.77097(18) 0.0197(6) Uani 1 1 d . . . . .
H50A H 0.099071 0.539201 0.807327 0.024 Uiso 1 1 calc R U . . .
H50B H 0.133034 0.512375 0.760904 0.024 Uiso 1 1 calc R U . . .
C502 C 0.11363(15) 0.55190(7) 0.69690(18) 0.0197(6) Uani 1 1 d . . . . .
H50C H 0.148301 0.548642 0.660781 0.024 Uiso 1 1 calc R U . . .
H50D H 0.070799 0.543555 0.673299 0.024 Uiso 1 1 calc R U . . .
C503 C 0.08445(16) 0.60048(7) 0.64300(17) 0.0212(7) Uani 1 1 d . . . . .
H50E H 0.037757 0.594455 0.627031 0.025 Uiso 1 1 calc R U . . .
H50F H 0.112609 0.594558 0.601665 0.025 Uiso 1 1 calc R U . . .
C504 C 0.08809(15) 0.63493(8) 0.65487(19) 0.0223(7) Uani 1 1 d . . . . .
H50G H 0.072640 0.645787 0.606906 0.027 Uiso 1 1 calc R U . . .
H50H H 0.058833 0.641138 0.694921 0.027 Uiso 1 1 calc R U . . .
C505 C 0.16758(16) 0.67576(7) 0.67922(19) 0.0234(7) Uani 1 1 d . . . . .
H50I H 0.136810 0.686043 0.712532 0.028 Uiso 1 1 calc R U . . .
H50J H 0.159523 0.684504 0.627107 0.028 Uiso 1 1 calc R U . . .
C506 C 0.23938(16) 0.68149(7) 0.70965(18) 0.0234(7) Uani 1 1 d . . . . .
H50K H 0.269095 0.674389 0.670902 0.028 Uiso 1 1 calc R U . . .
H50L H 0.246071 0.704142 0.716212 0.028 Uiso 1 1 calc R U . . .
C507 C 0.19835(15) 0.55206(7) 0.88771(17) 0.0176(6) Uani 1 1 d . . . . .
H50M H 0.244074 0.557660 0.908789 0.021 Uiso 1 1 calc R U . . .
H50N H 0.184064 0.533648 0.915924 0.021 Uiso 1 1 calc R U . . .
C508 C 0.15149(15) 0.57883(7) 0.90030(17) 0.0186(6) Uani 1 1 d . . . . .
H50O H 0.154747 0.594864 0.860365 0.022 Uiso 1 1 calc R U . . .
H50P H 0.104679 0.571431 0.898378 0.022 Uiso 1 1 calc R U . . .
C509 C 0.12514(15) 0.61307(7) 1.00001(18) 0.0192(6) Uani 1 1 d . . . . .
H50Q H 0.136755 0.616936 1.055113 0.023 Uiso 1 1 calc R U . . .
H50R H 0.079895 0.603747 0.994499 0.023 Uiso 1 1 calc R U . . .
C510 C 0.12310(14) 0.64382(7) 0.95830(18) 0.0183(6) Uani 1 1 d . . . . .
H51A H 0.112376 0.640071 0.903000 0.022 Uiso 1 1 calc R U . . .
H51B H 0.086993 0.656785 0.976659 0.022 Uiso 1 1 calc R U . . .
C511 C 0.23014(15) 0.65373(7) 0.91259(18) 0.0199(6) Uani 1 1 d . . . . .
H51C H 0.224303 0.631944 0.895348 0.024 Uiso 1 1 calc R U . . .
H51D H 0.276606 0.656175 0.935570 0.024 Uiso 1 1 calc R U . . .
C512 C 0.21878(15) 0.67529(7) 0.84414(18) 0.0190(6) Uani 1 1 d . . . . .
H51E H 0.171014 0.674741 0.824815 0.023 Uiso 1 1 calc R U . . .
H51F H 0.229991 0.696839 0.860111 0.023 Uiso 1 1 calc R U . . .
C513 C 0.24932(15) 0.51983(7) 0.79546(19) 0.0221(7) Uani 1 1 d . . . . .
H51G H 0.249767 0.515928 0.739938 0.027 Uiso 1 1 calc R U . . .
H51H H 0.234942 0.500400 0.819379 0.027 Uiso 1 1 calc R U . . .
C514 C 0.31999(15) 0.52732(7) 0.82770(19) 0.0221(7) Uani 1 1 d . . . . .
H51I H 0.321442 0.529285 0.883995 0.027 Uiso 1 1 calc R U . . .
H51J H 0.350567 0.510329 0.815457 0.027 Uiso 1 1 calc R U . . .
C515 C 0.40381(14) 0.56675(8) 0.82699(18) 0.0214(7) Uani 1 1 d . . . . .
H51K H 0.439286 0.551582 0.817675 0.026 Uiso 1 1 calc R U . . .
H51L H 0.403152 0.569563 0.882886 0.026 Uiso 1 1 calc R U . . .
C516 C 0.41795(15) 0.59711(8) 0.79017(18) 0.0214(7) Uani 1 1 d . . . . .
H51M H 0.463952 0.603985 0.806832 0.026 Uiso 1 1 calc R U . . .
H51N H 0.414380 0.594715 0.733899 0.026 Uiso 1 1 calc R U . . .
C517 C 0.37861(15) 0.64887(7) 0.77401(18) 0.0206(7) Uani 1 1 d . . . . .
H51O H 0.368783 0.646306 0.718161 0.025 Uiso 1 1 calc R U . . .
H51P H 0.425306 0.656197 0.783723 0.025 Uiso 1 1 calc R U . . .
C518 C 0.33128(15) 0.67247(7) 0.80382(19) 0.0212(7) Uani 1 1 d . . . . .
H51Q H 0.338839 0.673235 0.860243 0.025 Uiso 1 1 calc R U . . .
H51R H 0.342168 0.693210 0.783962 0.025 Uiso 1 1 calc R U . . .
Cs61 Cs 0.28779(2) 0.63631(2) 0.20148(2) 0.01320(4) Uani 1 1 d . . . . .
O601 O 0.14857(10) 0.61650(5) 0.21435(12) 0.0193(5) Uani 1 1 d . . . . .
O602 O 0.17919(10) 0.68269(5) 0.19667(12) 0.0175(4) Uani 1 1 d . . . . .
O603 O 0.35193(11) 0.61336(5) 0.34696(12) 0.0224(5) Uani 1 1 d . . . . .
O604 O 0.39444(11) 0.67399(5) 0.28901(12) 0.0205(5) Uani 1 1 d . . . . .
O605 O 0.34167(10) 0.58370(5) 0.11082(11) 0.0152(4) Uani 1 1 d . . . . .
O606 O 0.34609(10) 0.64699(4) 0.05648(12) 0.0152(4) Uani 1 1 d . . . . .
N601 N 0.26608(13) 0.56945(6) 0.24962(15) 0.0195(6) Uani 1 1 d . . . . .
N602 N 0.31522(12) 0.70315(6) 0.15264(15) 0.0166(5) Uani 1 1 d . . . . .
C601 C 0.19283(16) 0.56506(7) 0.2405(2) 0.0245(7) Uani 1 1 d . . . . .
H60A H 0.181664 0.545950 0.268035 0.029 Uiso 1 1 calc R U . . .
H60B H 0.179120 0.561752 0.185569 0.029 Uiso 1 1 calc R U . . .
C602 C 0.15222(17) 0.59167(7) 0.2690(2) 0.0257(7) Uani 1 1 d . . . . .
H60C H 0.106570 0.584368 0.277018 0.031 Uiso 1 1 calc R U . . .
H60D H 0.173331 0.599230 0.318507 0.031 Uiso 1 1 calc R U . . .
C603 C 0.10999(15) 0.64174(7) 0.23952(19) 0.0211(7) Uani 1 1 d . . . . .
H60E H 0.127098 0.647930 0.291848 0.025 Uiso 1 1 calc R U . . .
H60F H 0.062770 0.635258 0.240810 0.025 Uiso 1 1 calc R U . . .
C604 C 0.11432(14) 0.66882(7) 0.18586(18) 0.0201(7) Uani 1 1 d . . . . .
H60G H 0.105934 0.661629 0.132360 0.024 Uiso 1 1 calc R U . . .
H60H H 0.079774 0.684387 0.195721 0.024 Uiso 1 1 calc R U . . .
C605 C 0.18910(15) 0.70635(7) 0.14189(19) 0.0217(7) Uani 1 1 d . . . . .
H60I H 0.152296 0.721678 0.141128 0.026 Uiso 1 1 calc R U . . .
H60J H 0.189059 0.697067 0.090299 0.026 Uiso 1 1 calc R U . . .
C606 C 0.25551(15) 0.72235(7) 0.16294(19) 0.0214(7) Uani 1 1 d . . . . .
H60K H 0.257716 0.741323 0.131434 0.026 Uiso 1 1 calc R U . . .
H60L H 0.256971 0.728919 0.217088 0.026 Uiso 1 1 calc R U . . .
C607 C 0.29250(18) 0.56544(8) 0.33033(19) 0.0277(8) Uani 1 1 d . . . . .
H60M H 0.296224 0.542952 0.341522 0.033 Uiso 1 1 calc R U . . .
H60N H 0.259861 0.574286 0.363628 0.033 Uiso 1 1 calc R U . . .
C608 C 0.35930(18) 0.58029(8) 0.35052(19) 0.0272(7) Uani 1 1 d . . . . .
H60O H 0.376675 0.573986 0.402673 0.033 Uiso 1 1 calc R U . . .
H60P H 0.391546 0.573414 0.314291 0.033 Uiso 1 1 calc R U . . .
C609 C 0.41152(16) 0.62959(8) 0.37168(18) 0.0257(7) Uani 1 1 d . . . . .
H60Q H 0.447440 0.624039 0.338796 0.031 Uiso 1 1 calc R U . . .
H60R H 0.426285 0.623638 0.424895 0.031 Uiso 1 1 calc R U . . .
C610 C 0.39878(17) 0.66390(8) 0.36743(18) 0.0268(8) Uani 1 1 d . . . . .
H61A H 0.356504 0.668769 0.390166 0.032 Uiso 1 1 calc R U . . .
H61B H 0.435530 0.675081 0.396956 0.032 Uiso 1 1 calc R U . . .
C611 C 0.37732(17) 0.70598(8) 0.28258(19) 0.0259(7) Uani 1 1 d . . . . .
H61C H 0.411489 0.718584 0.312475 0.031 Uiso 1 1 calc R U . . .
H61D H 0.333688 0.709564 0.303553 0.031 Uiso 1 1 calc R U . . .
C612 C 0.37325(16) 0.71576(7) 0.19954(18) 0.0216(7) Uani 1 1 d . . . . .
H61E H 0.371544 0.738710 0.196997 0.026 Uiso 1 1 calc R U . . .
H61F H 0.414574 0.709004 0.177236 0.026 Uiso 1 1 calc R U . . .
C613 C 0.29920(17) 0.54803(7) 0.19961(18) 0.0207(7) Uani 1 1 d . . . . .
H61G H 0.277901 0.527363 0.202110 0.025 Uiso 1 1 calc R U . . .
H61H H 0.346580 0.545784 0.219551 0.025 Uiso 1 1 calc R U . . .
C614 C 0.29686(15) 0.55800(7) 0.11678(17) 0.0175(6) Uani 1 1 d . . . . .
H61I H 0.310377 0.540538 0.084803 0.021 Uiso 1 1 calc R U . . .
H61J H 0.250782 0.564228 0.098484 0.021 Uiso 1 1 calc R U . . .
C615 C 0.34544(16) 0.59262(7) 0.03312(17) 0.0176(6) Uani 1 1 d . . . . .
H61K H 0.299788 0.595664 0.008229 0.021 Uiso 1 1 calc R U . . .
H61L H 0.367361 0.575975 0.005415 0.021 Uiso 1 1 calc R U . . .
C616 C 0.38466(14) 0.62224(7) 0.02933(17) 0.0167(6) Uani 1 1 d . . . . .
H61M H 0.427558 0.620418 0.061233 0.020 Uiso 1 1 calc R U . . .
H61N H 0.394596 0.626351 -0.024023 0.020 Uiso 1 1 calc R U . . .
C617 C 0.37681(14) 0.67659(7) 0.05138(17) 0.0167(6) Uani 1 1 d . . . . .
H61O H 0.389955 0.679918 -0.001106 0.020 Uiso 1 1 calc R U . . .
H61P H 0.417593 0.677605 0.087153 0.020 Uiso 1 1 calc R U . . .
C618 C 0.32796(15) 0.70157(7) 0.07121(17) 0.0174(6) Uani 1 1 d . . . . .
H61Q H 0.345303 0.721944 0.055803 0.021 Uiso 1 1 calc R U . . .
H61R H 0.284894 0.697993 0.040686 0.021 Uiso 1 1 calc R U . . .


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
Cs21 O201 2.973(2) . ?
Cs21 O202 3.030(2) . ?
Cs21 O205 3.143(2) . ?
Cs21 O206 2.954(2) . ?
Cs21 N102 3.239(2) . ?
Cs21 N202 3.210(3) . ?
Cs21 C115 3.410(3) . ?
Cs31 O301 3.017(2) . ?
Cs31 O302 2.951(2) . ?
Cs31 O305 2.950(2) . ?
Cs31 O306 3.107(2) . ?
Cs31 N104 3.216(2) . ?
Cs31 N301 3.193(3) . ?
Cs31 N302 3.464(3) . ?
Cs31 C105 3.363(3) . ?
Cu11 N101 2.033(2) . ?
Cu11 N102 2.028(2) . ?
Cu11 N103 2.028(2) . ?
Cu11 N104 2.029(2) . ?
O31A C32A 1.418(5) . ?
O31A C311 1.320(5) . ?
O31B C32B 1.443(11) . ?
O31B C311 1.768(9) . ?
O201 C202 1.426(4) . ?
O201 C203 1.422(4) . ?
O202 C204 1.417(4) . ?
O202 C205 1.413(4) . ?
O203 C208 1.418(4) . ?
O203 C209 1.421(4) . ?
O204 C210 1.410(4) . ?
O204 C211 1.432(4) . ?
O205 C214 1.424(4) . ?
O205 C215 1.427(4) . ?
O206 C216 1.429(4) . ?
O206 C217 1.423(4) . ?
O301 C302 1.412(4) . ?
O301 C303 1.425(4) . ?
O302 C304 1.416(4) . ?
O302 C305 1.430(4) . ?
O303 C31A 1.433(5) . ?
O303 C31B 1.419(12) . ?
O303 C308 1.424(3) . ?
O305 C314 1.414(5) . ?
O305 C315 1.420(4) . ?
O306 C316 1.410(4) . ?
O306 C317 1.425(5) . ?
N101 C117 1.392(4) . ?
N101 C120 1.393(3) . ?
N102 C112 1.399(3) . ?
N102 C115 1.397(4) . ?
N103 C107 1.402(3) . ?
N103 C110 1.391(3) . ?
N104 C102 1.389(3) . ?
N104 C105 1.397(4) . ?
N201 C201 1.468(4) . ?
N201 C207 1.470(4) . ?
N201 C213 1.470(4) . ?
N202 C206 1.466(4) . ?
N202 C212 1.478(4) . ?
N202 C218 1.467(4) . ?
N301 C301 1.464(4) . ?
N301 C307 1.479(4) . ?
N301 C313 1.473(4) . ?
N302 C306 1.476(4) . ?
N302 C312 1.472(5) . ?
N302 C318 1.471(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.492(6) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.475(14) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C101 C102 1.392(4) . ?
C101 C120 1.411(4) . ?
C101 C121 1.496(4) . ?
C102 C103 1.432(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.364(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.427(4) . ?
C105 C106 1.395(4) . ?
C106 C107 1.415(4) . ?
C106 C127 1.492(4) . ?
C107 C108 1.418(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.377(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.416(4) . ?
C110 C111 1.411(4) . ?
C111 C112 1.396(4) . ?
C111 C133 1.499(4) . ?
C112 C113 1.427(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.362(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.428(4) . ?
C115 C116 1.393(4) . ?
C116 C117 1.412(4) . ?
C116 C139 1.497(4) . ?
C117 C118 1.424(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.373(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.417(4) . ?
C121 C122 1.396(4) . ?
C121 C126 1.389(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.393(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.379(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.390(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.397(4) . ?
C127 C132 1.394(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.394(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.388(5) . ?
C130 H130 0.9500 . ?
C130 C131 1.377(5) . ?
C131 H131 0.9500 . ?
C131 C132 1.389(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.395(4) . ?
C133 C138 1.393(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.390(4) . ?
C135 H135 0.9500 . ?
C135 C136 1.388(4) . ?
C136 H136 0.9500 . ?
C136 C137 1.382(4) . ?
C137 H137 0.9500 . ?
C137 C138 1.387(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.389(4) . ?
C139 C144 1.395(4) . ?
C140 H140 0.9500 . ?
C140 C141 1.392(4) . ?
C141 H141 0.9500 . ?
C141 C142 1.376(5) . ?
C142 H142 0.9500 . ?
C142 C143 1.383(5) . ?
C143 H143 0.9500 . ?
C143 C144 1.392(5) . ?
C144 H144 0.9500 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.512(5) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.504(5) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.502(5) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.514(4) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.487(4) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.510(4) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.512(5) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.492(5) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.506(5) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.507(5) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.503(5) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.499(6) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.516(4) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C311 H31E 0.9900 . ?
C311 H31F 0.9900 . ?
C311 H31G 0.9900 . ?
C311 H31H 0.9900 . ?
C311 C312 1.504(5) . ?
C312 H31I 0.9900 . ?
C312 H31J 0.9900 . ?
C313 H31K 0.9900 . ?
C313 H31L 0.9900 . ?
C313 C314 1.508(5) . ?
C314 H31M 0.9900 . ?
C314 H31N 0.9900 . ?
C315 H31O 0.9900 . ?
C315 H31P 0.9900 . ?
C315 C316 1.500(6) . ?
C316 H31Q 0.9900 . ?
C316 H31R 0.9900 . ?
C317 H31S 0.9900 . ?
C317 H31T 0.9900 . ?
C317 C318 1.498(6) . ?
C318 H31U 0.9900 . ?
C318 H31V 0.9900 . ?
Cs51 O501 3.143(2) . ?
Cs51 O502 2.896(2) . ?
Cs51 O505 2.914(2) . ?
Cs51 O506 3.094(2) . ?
Cs51 N401 3.451(2) . ?
Cs51 N402 3.263(2) . ?
Cs51 N501 3.293(2) . ?
Cs51 N502 3.390(3) . ?
Cu41 N401 2.027(2) . ?
Cu41 N402 2.064(2) . ?
Cu41 N403 1.991(2) . ?
Cu41 N404 2.024(2) . ?
O501 C502 1.426(3) . ?
O501 C503 1.432(4) . ?
O502 C504 1.425(4) . ?
O502 C505 1.421(4) . ?
O503 C508 1.422(3) . ?
O503 C509 1.428(3) . ?
O504 C510 1.421(4) . ?
O504 C511 1.432(4) . ?
O505 C514 1.416(4) . ?
O505 C515 1.422(4) . ?
O506 C516 1.432(4) . ?
O506 C517 1.431(4) . ?
N401 C402 1.400(3) . ?
N401 C405 1.395(4) . ?
N402 C407 1.399(3) . ?
N402 C410 1.387(3) . ?
N403 C412 1.401(3) . ?
N403 C415 1.405(3) . ?
N404 C417 1.387(3) . ?
N404 C420 1.388(3) . ?
N501 C501 1.483(4) . ?
N501 C507 1.462(4) . ?
N501 C513 1.468(4) . ?
N502 C506 1.476(4) . ?
N502 C512 1.467(4) . ?
N502 C518 1.471(4) . ?
C401 C402 1.372(4) . ?
C401 C420 1.444(4) . ?
C401 C421 1.498(4) . ?
C402 C403 1.451(4) . ?
C403 H403 0.9500 . ?
C403 C404 1.348(4) . ?
C404 H404 0.9500 . ?
C404 C405 1.450(4) . ?
C405 C406 1.375(4) . ?
C406 C407 1.432(4) . ?
C406 C427 1.493(4) . ?
C407 C408 1.399(4) . ?
C408 H408 0.9500 . ?
C408 C409 1.394(4) . ?
C409 H409 0.9500 . ?
C409 C410 1.397(4) . ?
C410 C411 1.445(4) . ?
C411 C412 1.367(4) . ?
C411 C433 1.494(4) . ?
C412 C413 1.447(4) . ?
C413 H413 0.9500 . ?
C413 C414 1.344(4) . ?
C414 H414 0.9500 . ?
C414 C415 1.445(4) . ?
C415 C416 1.369(4) . ?
C416 C417 1.444(4) . ?
C416 C439 1.493(4) . ?
C417 C418 1.399(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.397(4) . ?
C419 H419 0.9500 . ?
C419 C420 1.399(4) . ?
C421 C422 1.396(4) . ?
C421 C426 1.399(4) . ?
C422 H422 0.9500 . ?
C422 C423 1.388(4) . ?
C423 H423 0.9500 . ?
C423 C424 1.384(4) . ?
C424 H424 0.9500 . ?
C424 C425 1.390(4) . ?
C425 H425 0.9500 . ?
C425 C426 1.390(4) . ?
C426 H426 0.9500 . ?
C427 C428 1.399(4) . ?
C427 C432 1.393(4) . ?
C428 H428 0.9500 . ?
C428 C429 1.389(5) . ?
C429 H429 0.9500 . ?
C429 C430 1.386(5) . ?
C430 H430 0.9500 . ?
C430 C431 1.381(5) . ?
C431 H431 0.9500 . ?
C431 C432 1.390(4) . ?
C432 H432 0.9500 . ?
C433 C434 1.404(4) . ?
C433 C438 1.402(4) . ?
C434 H434 0.9500 . ?
C434 C435 1.388(4) . ?
C435 H435 0.9500 . ?
C435 C436 1.396(4) . ?
C436 H436 0.9500 . ?
C436 C437 1.387(4) . ?
C437 H437 0.9500 . ?
C437 C438 1.388(4) . ?
C438 H438 0.9500 . ?
C439 C440 1.386(4) . ?
C439 C444 1.393(4) . ?
C440 H440 0.9500 . ?
C440 C441 1.392(4) . ?
C441 H441 0.9500 . ?
C441 C442 1.374(5) . ?
C442 H442 0.9500 . ?
C442 C443 1.387(5) . ?
C443 H443 0.9500 . ?
C443 C444 1.388(5) . ?
C444 H444 0.9500 . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C501 C502 1.513(4) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C503 C504 1.499(4) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C505 C506 1.514(4) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C507 C508 1.516(4) . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C509 C510 1.512(4) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C511 C512 1.520(4) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C513 C514 1.517(4) . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C515 C516 1.496(5) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C517 C518 1.514(4) . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
Cs61 O601 2.948(2) . ?
Cs61 O602 2.952(2) . ?
Cs61 O603 2.934(2) . ?
Cs61 O604 3.004(2) . ?
Cs61 O605 3.021(2) . ?
Cs61 O606 2.926(2) . ?
Cs61 N601 3.043(2) . ?
Cs61 N602 3.067(2) . ?
O601 C602 1.434(4) . ?
O601 C603 1.426(3) . ?
O602 C604 1.430(3) . ?
O602 C605 1.426(4) . ?
O603 C608 1.433(4) . ?
O603 C609 1.421(4) . ?
O604 C610 1.439(4) . ?
O604 C611 1.422(4) . ?
O605 C614 1.435(3) . ?
O605 C615 1.425(3) . ?
O606 C616 1.423(3) . ?
O606 C617 1.422(3) . ?
N601 C601 1.478(4) . ?
N601 C607 1.481(4) . ?
N601 C613 1.470(4) . ?
N602 C606 1.479(4) . ?
N602 C612 1.472(4) . ?
N602 C618 1.475(4) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C601 C602 1.516(4) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C603 C604 1.507(5) . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
C605 H60I 0.9900 . ?
C605 H60J 0.9900 . ?
C605 C606 1.518(4) . ?
C606 H60K 0.9900 . ?
C606 H60L 0.9900 . ?
C607 H60M 0.9900 . ?
C607 H60N 0.9900 . ?
C607 C608 1.501(5) . ?
C608 H60O 0.9900 . ?
C608 H60P 0.9900 . ?
C609 H60Q 0.9900 . ?
C609 H60R 0.9900 . ?
C609 C610 1.500(5) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C611 C612 1.513(5) . ?
C612 H61E 0.9900 . ?
C612 H61F 0.9900 . ?
C613 H61G 0.9900 . ?
C613 H61H 0.9900 . ?
C613 C614 1.513(4) . ?
C614 H61I 0.9900 . ?
C614 H61J 0.9900 . ?
C615 H61K 0.9900 . ?
C615 H61L 0.9900 . ?
C615 C616 1.503(4) . ?
C616 H61M 0.9900 . ?
C616 H61N 0.9900 . ?
C617 H61O 0.9900 . ?
C617 H61P 0.9900 . ?
C617 C618 1.515(4) . ?
C618 H61Q 0.9900 . ?
C618 H61R 0.9900 . ?

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
O201 Cs21 O202 55.18(6) . . ?
O201 Cs21 O205 103.23(6) . . ?
O201 Cs21 N102 97.58(6) . . ?
O201 Cs21 N202 102.02(6) . . ?
O201 Cs21 C115 121.65(6) . . ?
O202 Cs21 O205 134.28(6) . . ?
O202 Cs21 N102 95.02(6) . . ?
O202 Cs21 N202 56.93(7) . . ?
O202 Cs21 C115 107.20(6) . . ?
O205 Cs21 N102 129.70(5) . . ?
O205 Cs21 N202 97.80(6) . . ?
O205 Cs21 C115 117.81(6) . . ?
O206 Cs21 O201 140.78(6) . . ?
O206 Cs21 O202 113.19(6) . . ?
O206 Cs21 O205 55.40(6) . . ?
O206 Cs21 N102 121.51(6) . . ?
O206 Cs21 N202 56.30(6) . . ?
O206 Cs21 C115 97.43(6) . . ?
N102 Cs21 C115 24.09(6) . . ?
N202 Cs21 N102 121.92(6) . . ?
N202 Cs21 C115 110.76(6) . . ?
O301 Cs31 O306 136.72(6) . . ?
O301 Cs31 N104 93.73(6) . . ?
O301 Cs31 N301 57.29(7) . . ?
O301 Cs31 N302 99.66(7) . . ?
O301 Cs31 C105 103.72(6) . . ?
O302 Cs31 O301 55.35(6) . . ?
O302 Cs31 O306 104.90(6) . . ?
O302 Cs31 N104 96.65(6) . . ?
O302 Cs31 N301 102.94(6) . . ?
O302 Cs31 N302 50.95(7) . . ?
O302 Cs31 C105 120.71(6) . . ?
O305 Cs31 O301 113.94(6) . . ?
O305 Cs31 O302 142.05(6) . . ?
O305 Cs31 O306 55.27(7) . . ?
O305 Cs31 N104 121.15(6) . . ?
O305 Cs31 N301 56.68(7) . . ?
O305 Cs31 N302 105.06(7) . . ?
O305 Cs31 C105 96.86(7) . . ?
O306 Cs31 N104 128.68(6) . . ?
O306 Cs31 N301 99.27(7) . . ?
O306 Cs31 N302 54.51(7) . . ?
O306 Cs31 C105 118.61(6) . . ?
N104 Cs31 N302 120.76(6) . . ?
N104 Cs31 C105 24.38(6) . . ?
N301 Cs31 N104 120.62(6) . . ?
N301 Cs31 N302 114.96(6) . . ?
N301 Cs31 C105 107.22(6) . . ?
C105 Cs31 N302 137.80(6) . . ?
Cs31 Cu11 Cs21 179.038(13) . . ?
N101 Cu11 Cs21 73.73(7) . . ?
N101 Cu11 Cs31 105.43(7) . . ?
N102 Cu11 Cs21 63.15(7) . . ?
N102 Cu11 Cs31 117.43(7) . . ?
N102 Cu11 N101 89.39(9) . . ?
N102 Cu11 N103 90.52(9) . . ?
N102 Cu11 N104 179.84(11) . . ?
N103 Cu11 Cs21 106.04(6) . . ?
N103 Cu11 Cs31 74.79(6) . . ?
N103 Cu11 N101 179.78(11) . . ?
N103 Cu11 N104 89.62(9) . . ?
N104 Cu11 Cs21 116.73(7) . . ?
N104 Cu11 Cs31 62.69(7) . . ?
N104 Cu11 N101 90.47(9) . . ?
C311 O31A C32A 111.9(3) . . ?
C32B O31B C311 116.8(7) . . ?
C202 O201 Cs21 111.00(18) . . ?
C203 O201 Cs21 112.86(19) . . ?
C203 O201 C202 113.9(3) . . ?
C204 O202 Cs21 119.72(19) . . ?
C205 O202 Cs21 120.69(19) . . ?
C205 O202 C204 113.0(3) . . ?
C208 O203 C209 110.7(2) . . ?
C210 O204 C211 115.7(3) . . ?
C214 O205 Cs21 97.53(18) . . ?
C214 O205 C215 111.7(3) . . ?
C215 O205 Cs21 94.81(17) . . ?
C216 O206 Cs21 119.6(2) . . ?
C217 O206 Cs21 124.36(19) . . ?
C217 O206 C216 113.6(3) . . ?
C302 O301 Cs31 120.15(18) . . ?
C302 O301 C303 112.9(2) . . ?
C303 O301 Cs31 119.15(18) . . ?
C304 O302 Cs31 115.41(19) . . ?
C304 O302 C305 113.7(3) . . ?
C305 O302 Cs31 112.0(2) . . ?
C31B O303 C308 115.8(6) . . ?
C308 O303 C31A 116.5(3) . . ?
C314 O305 Cs31 124.2(2) . . ?
C314 O305 C315 114.4(3) . . ?
C315 O305 Cs31 119.3(2) . . ?
C316 O306 Cs31 96.01(18) . . ?
C316 O306 C317 111.9(3) . . ?
C317 O306 Cs31 96.96(19) . . ?
Cu11 N101 Cs21 73.51(6) . . ?
C117 N101 Cs21 83.55(15) . . ?
C117 N101 Cu11 127.12(18) . . ?
C120 N101 Cs21 125.73(17) . . ?
C120 N101 Cu11 126.61(18) . . ?
C120 N101 C117 105.6(2) . . ?
Cu11 N102 Cs21 82.90(7) . . ?
C112 N102 Cs21 107.95(16) . . ?
C112 N102 Cu11 126.55(18) . . ?
C115 N102 Cs21 84.80(15) . . ?
C115 N102 Cu11 127.49(18) . . ?
C115 N102 C112 105.8(2) . . ?
Cu11 N103 Cs31 72.63(6) . . ?
C107 N103 Cs31 84.60(15) . . ?
C107 N103 Cu11 126.91(18) . . ?
C110 N103 Cs31 127.85(16) . . ?
C110 N103 Cu11 126.62(18) . . ?
C110 N103 C107 105.4(2) . . ?
Cu11 N104 Cs31 83.22(7) . . ?
C102 N104 Cs31 106.09(16) . . ?
C102 N104 Cu11 126.25(18) . . ?
C102 N104 C105 106.1(2) . . ?
C105 N104 Cs31 83.72(15) . . ?
C105 N104 Cu11 127.61(18) . . ?
C201 N201 Cs21 77.54(17) . . ?
C201 N201 C207 110.2(3) . . ?
C201 N201 C213 110.5(3) . . ?
C207 N201 Cs21 140.5(2) . . ?
C207 N201 C213 109.5(3) . . ?
C213 N201 Cs21 102.97(19) . . ?
C206 N202 Cs21 98.65(19) . . ?
C206 N202 C212 112.3(3) . . ?
C206 N202 C218 109.9(3) . . ?
C212 N202 Cs21 121.83(17) . . ?
C218 N202 Cs21 100.62(19) . . ?
C218 N202 C212 112.2(3) . . ?
C301 N301 Cs31 97.88(18) . . ?
C301 N301 C307 112.4(3) . . ?
C301 N301 C313 109.7(3) . . ?
C307 N301 Cs31 122.93(17) . . ?
C313 N301 Cs31 100.65(19) . . ?
C313 N301 C307 111.8(3) . . ?
C306 N302 Cs31 80.17(18) . . ?
C312 N302 Cs31 138.1(2) . . ?
C312 N302 C306 109.8(3) . . ?
C318 N302 Cs31 103.5(2) . . ?
C318 N302 C306 110.8(3) . . ?
C318 N302 C312 109.7(3) . . ?
O303 C31A H31A 108.4 . . ?
O303 C31A H31B 108.4 . . ?
O303 C31A C32A 115.5(4) . . ?
H31A C31A H31B 107.5 . . ?
C32A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
O303 C31B H31C 108.5 . . ?
O303 C31B H31D 108.5 . . ?
O303 C31B C32B 115.0(10) . . ?
H31C C31B H31D 107.5 . . ?
C32B C31B H31C 108.5 . . ?
C32B C31B H31D 108.5 . . ?
O31A C32A C31A 110.1(4) . . ?
O31A C32A H32A 109.6 . . ?
O31A C32A H32B 109.6 . . ?
C31A C32A H32A 109.6 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 108.2 . . ?
O31B C32B C31B 113.9(9) . . ?
O31B C32B H32C 108.8 . . ?
O31B C32B H32D 108.8 . . ?
C31B C32B H32C 108.8 . . ?
C31B C32B H32D 108.8 . . ?
H32C C32B H32D 107.7 . . ?
C102 C101 C120 124.8(3) . . ?
C102 C101 C121 117.5(2) . . ?
C120 C101 C121 117.6(2) . . ?
N104 C102 Cs31 53.58(14) . . ?
N104 C102 C101 126.4(3) . . ?
N104 C102 C103 109.5(2) . . ?
C101 C102 Cs31 113.10(18) . . ?
C101 C102 C103 124.1(3) . . ?
C103 C102 Cs31 99.39(18) . . ?
C102 C103 H103 126.3 . . ?
C104 C103 C102 107.3(2) . . ?
C104 C103 H103 126.3 . . ?
C103 C104 H104 126.1 . . ?
C103 C104 C105 107.8(3) . . ?
C105 C104 H104 126.1 . . ?
N104 C105 Cs31 71.90(14) . . ?
N104 C105 C104 109.2(2) . . ?
C104 C105 Cs31 108.56(18) . . ?
C106 C105 Cs31 88.59(17) . . ?
C106 C105 N104 125.7(2) . . ?
C106 C105 C104 125.0(3) . . ?
C105 C106 Cs31 68.69(15) . . ?
C105 C106 C107 124.1(3) . . ?
C105 C106 C127 117.9(2) . . ?
C107 C106 Cs31 85.44(16) . . ?
C107 C106 C127 117.9(2) . . ?
C127 C106 Cs31 121.21(17) . . ?
N103 C107 Cs31 73.67(14) . . ?
N103 C107 C106 125.5(2) . . ?
N103 C107 C108 109.7(2) . . ?
C106 C107 Cs31 72.59(15) . . ?
C106 C107 C108 124.8(3) . . ?
C108 C107 Cs31 129.99(18) . . ?
C107 C108 H108 126.2 . . ?
C109 C108 C107 107.5(2) . . ?
C109 C108 H108 126.2 . . ?
C108 C109 H109 126.4 . . ?
C108 C109 C110 107.2(2) . . ?
C110 C109 H109 126.4 . . ?
N103 C110 C109 110.3(2) . . ?
N103 C110 C111 125.1(2) . . ?
C111 C110 C109 124.6(2) . . ?
C110 C111 C133 118.7(2) . . ?
C112 C111 C110 125.2(2) . . ?
C112 C111 C133 116.0(2) . . ?
N102 C112 Cs21 52.11(13) . . ?
N102 C112 C113 109.1(2) . . ?
C111 C112 Cs21 111.93(18) . . ?
C111 C112 N102 125.5(2) . . ?
C111 C112 C113 125.4(3) . . ?
C113 C112 Cs21 100.94(18) . . ?
C112 C113 H113 126.0 . . ?
C114 C113 C112 108.1(3) . . ?
C114 C113 H113 126.0 . . ?
C113 C114 H114 126.3 . . ?
C113 C114 C115 107.4(3) . . ?
C115 C114 H114 126.3 . . ?
N102 C115 Cs21 71.11(14) . . ?
N102 C115 C114 109.6(2) . . ?
C114 C115 Cs21 111.02(18) . . ?
C116 C115 Cs21 87.09(17) . . ?
C116 C115 N102 125.8(2) . . ?
C116 C115 C114 124.6(3) . . ?
C115 C116 Cs21 70.29(15) . . ?
C115 C116 C117 124.0(3) . . ?
C115 C116 C139 118.1(2) . . ?
C117 C116 Cs21 82.93(16) . . ?
C117 C116 C139 117.9(2) . . ?
C139 C116 Cs21 122.33(18) . . ?
N101 C117 Cs21 74.61(14) . . ?
N101 C117 C116 125.8(2) . . ?
N101 C117 C118 109.8(2) . . ?
C116 C117 Cs21 74.93(15) . . ?
C116 C117 C118 124.3(3) . . ?
C118 C117 Cs21 127.02(19) . . ?
C117 C118 H118 126.4 . . ?
C119 C118 C117 107.2(2) . . ?
C119 C118 H118 126.4 . . ?
C118 C119 H119 126.3 . . ?
C118 C119 C120 107.4(2) . . ?
C120 C119 H119 126.3 . . ?
N101 C120 C101 125.2(2) . . ?
N101 C120 C119 110.0(2) . . ?
C101 C120 C119 124.8(2) . . ?
C122 C121 C101 120.1(3) . . ?
C126 C121 C101 121.9(3) . . ?
C126 C121 C122 118.0(3) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.7(3) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.4 . . ?
C125 C124 C123 119.2(3) . . ?
C125 C124 H124 120.4 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.6(3) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 121.0(3) . . ?
C121 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C128 C127 C106 120.9(3) . . ?
C132 C127 C106 121.3(3) . . ?
C132 C127 C128 117.7(3) . . ?
C127 C128 H128 119.6 . . ?
C129 C128 C127 120.8(3) . . ?
C129 C128 H128 119.6 . . ?
C128 C129 H129 119.8 . . ?
C130 C129 C128 120.3(3) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119.4(3) . . ?
C131 C130 H130 120.3 . . ?
C130 C131 H131 119.8 . . ?
C130 C131 C132 120.3(3) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 H132 119.3 . . ?
C131 C132 C127 121.4(3) . . ?
C131 C132 H132 119.3 . . ?
C134 C133 C111 121.6(2) . . ?
C138 C133 C111 120.6(3) . . ?
C138 C133 C134 117.8(3) . . ?
C133 C134 H134 119.5 . . ?
C135 C134 C133 120.9(3) . . ?
C135 C134 H134 119.5 . . ?
C134 C135 H135 119.8 . . ?
C136 C135 C134 120.4(3) . . ?
C136 C135 H135 119.8 . . ?
C135 C136 H136 120.4 . . ?
C137 C136 C135 119.3(3) . . ?
C137 C136 H136 120.4 . . ?
C136 C137 H137 119.9 . . ?
C136 C137 C138 120.3(3) . . ?
C138 C137 H137 119.9 . . ?
C133 C138 H138 119.3 . . ?
C137 C138 C133 121.4(3) . . ?
C137 C138 H138 119.3 . . ?
C140 C139 C116 121.0(3) . . ?
C140 C139 C144 118.0(3) . . ?
C144 C139 C116 121.0(3) . . ?
C139 C140 H140 119.5 . . ?
C139 C140 C141 121.0(3) . . ?
C141 C140 H140 119.5 . . ?
C140 C141 H141 119.9 . . ?
C142 C141 C140 120.2(3) . . ?
C142 C141 H141 119.9 . . ?
C141 C142 H142 120.1 . . ?
C141 C142 C143 119.8(3) . . ?
C143 C142 H142 120.1 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0(3) . . ?
C144 C143 H143 120.0 . . ?
C139 C144 H144 119.5 . . ?
C143 C144 C139 120.9(3) . . ?
C143 C144 H144 119.5 . . ?
Cs21 C201 H20A 158.5 . . ?
Cs21 C201 H20B 51.5 . . ?
N201 C201 Cs21 78.54(16) . . ?
N201 C201 H20A 108.5 . . ?
N201 C201 H20B 108.5 . . ?
N201 C201 C202 115.0(3) . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 Cs21 85.33(18) . . ?
C202 C201 H20A 108.5 . . ?
C202 C201 H20B 108.5 . . ?
Cs21 C202 H20C 98.2 . . ?
Cs21 C202 H20D 151.0 . . ?
O201 C202 Cs21 48.08(14) . . ?
O201 C202 C201 109.9(3) . . ?
O201 C202 H20C 109.7 . . ?
O201 C202 H20D 109.7 . . ?
C201 C202 Cs21 70.84(17) . . ?
C201 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
Cs21 C203 H20E 156.5 . . ?
Cs21 C203 H20F 81.3 . . ?
O201 C203 Cs21 46.75(15) . . ?
O201 C203 H20E 110.1 . . ?
O201 C203 H20F 110.1 . . ?
O201 C203 C204 108.0(3) . . ?
H20E C203 H20F 108.4 . . ?
C204 C203 Cs21 85.15(19) . . ?
C204 C203 H20E 110.1 . . ?
C204 C203 H20F 110.1 . . ?
O202 C204 C203 109.6(3) . . ?
O202 C204 H20G 109.7 . . ?
O202 C204 H20H 109.7 . . ?
C203 C204 H20G 109.7 . . ?
C203 C204 H20H 109.7 . . ?
H20G C204 H20H 108.2 . . ?
O202 C205 H20I 109.7 . . ?
O202 C205 H20J 109.7 . . ?
O202 C205 C206 109.9(3) . . ?
H20I C205 H20J 108.2 . . ?
C206 C205 H20I 109.7 . . ?
C206 C205 H20J 109.7 . . ?
Cs21 C206 H20K 70.9 . . ?
Cs21 C206 H20L 163.6 . . ?
N202 C206 Cs21 58.45(16) . . ?
N202 C206 C205 115.0(3) . . ?
N202 C206 H20K 108.5 . . ?
N202 C206 H20L 108.5 . . ?
C205 C206 Cs21 87.08(19) . . ?
C205 C206 H20K 108.5 . . ?
C205 C206 H20L 108.5 . . ?
H20K C206 H20L 107.5 . . ?
N201 C207 H20M 108.4 . . ?
N201 C207 H20N 108.4 . . ?
N201 C207 C208 115.5(3) . . ?
H20M C207 H20N 107.5 . . ?
C208 C207 H20M 108.4 . . ?
C208 C207 H20N 108.4 . . ?
O203 C208 C207 109.0(3) . . ?
O203 C208 H20O 109.9 . . ?
O203 C208 H20P 109.9 . . ?
C207 C208 H20O 109.9 . . ?
C207 C208 H20P 109.9 . . ?
H20O C208 H20P 108.3 . . ?
O203 C209 H20Q 109.8 . . ?
O203 C209 H20R 109.8 . . ?
O203 C209 C210 109.4(3) . . ?
H20Q C209 H20R 108.3 . . ?
C210 C209 H20Q 109.8 . . ?
C210 C209 H20R 109.8 . . ?
O204 C210 C209 114.9(3) . . ?
O204 C210 H21A 108.5 . . ?
O204 C210 H21B 108.5 . . ?
C209 C210 H21A 108.5 . . ?
C209 C210 H21B 108.5 . . ?
H21A C210 H21B 107.5 . . ?
O204 C211 H21C 110.5 . . ?
O204 C211 H21D 110.5 . . ?
O204 C211 C212 106.0(3) . . ?
H21C C211 H21D 108.7 . . ?
C212 C211 H21C 110.5 . . ?
C212 C211 H21D 110.5 . . ?
N202 C212 C211 110.4(3) . . ?
N202 C212 H21E 109.6 . . ?
N202 C212 H21F 109.6 . . ?
C211 C212 H21E 109.6 . . ?
C211 C212 H21F 109.6 . . ?
H21E C212 H21F 108.1 . . ?
N201 C213 H21G 108.3 . . ?
N201 C213 H21H 108.3 . . ?
N201 C213 C214 116.1(3) . . ?
H21G C213 H21H 107.4 . . ?
C214 C213 H21G 108.3 . . ?
C214 C213 H21H 108.3 . . ?
Cs21 C214 H21I 151.3 . . ?
Cs21 C214 H21J 58.8 . . ?
O205 C214 Cs21 59.50(15) . . ?
O205 C214 C213 110.3(3) . . ?
O205 C214 H21I 109.6 . . ?
O205 C214 H21J 109.6 . . ?
C213 C214 Cs21 99.11(19) . . ?
C213 C214 H21I 109.6 . . ?
C213 C214 H21J 109.6 . . ?
H21I C214 H21J 108.1 . . ?
Cs21 C215 H21K 62.6 . . ?
Cs21 C215 H21L 160.0 . . ?
O205 C215 Cs21 61.64(15) . . ?
O205 C215 H21K 109.7 . . ?
O205 C215 H21L 109.7 . . ?
O205 C215 C216 109.6(3) . . ?
H21K C215 H21L 108.2 . . ?
C216 C215 Cs21 90.21(19) . . ?
C216 C215 H21K 109.7 . . ?
C216 C215 H21L 109.7 . . ?
Cs21 C216 H21M 118.3 . . ?
Cs21 C216 H21N 131.2 . . ?
O206 C216 Cs21 41.67(15) . . ?
O206 C216 C215 108.2(3) . . ?
O206 C216 H21M 110.1 . . ?
O206 C216 H21N 110.1 . . ?
C215 C216 Cs21 67.08(17) . . ?
C215 C216 H21M 110.1 . . ?
C215 C216 H21N 110.1 . . ?
H21M C216 H21N 108.4 . . ?
O206 C217 H21O 109.8 . . ?
O206 C217 H21P 109.8 . . ?
O206 C217 C218 109.2(3) . . ?
H21O C217 H21P 108.3 . . ?
C218 C217 H21O 109.8 . . ?
C218 C217 H21P 109.8 . . ?
Cs21 C218 H21Q 164.0 . . ?
Cs21 C218 H21R 74.1 . . ?
N202 C218 Cs21 56.88(16) . . ?
N202 C218 C217 114.4(3) . . ?
N202 C218 H21Q 108.7 . . ?
N202 C218 H21R 108.7 . . ?
C217 C218 Cs21 85.14(19) . . ?
C217 C218 H21Q 108.7 . . ?
C217 C218 H21R 108.7 . . ?
H21Q C218 H21R 107.6 . . ?
Cs31 C301 H30A 163.5 . . ?
Cs31 C301 H30B 70.0 . . ?
N301 C301 Cs31 58.98(15) . . ?
N301 C301 H30A 108.6 . . ?
N301 C301 H30B 108.6 . . ?
N301 C301 C302 114.8(3) . . ?
H30A C301 H30B 107.5 . . ?
C302 C301 Cs31 87.33(18) . . ?
C302 C301 H30A 108.6 . . ?
C302 C301 H30B 108.6 . . ?
O301 C302 C301 110.0(3) . . ?
O301 C302 H30C 109.7 . . ?
O301 C302 H30D 109.7 . . ?
C301 C302 H30C 109.7 . . ?
C301 C302 H30D 109.7 . . ?
H30C C302 H30D 108.2 . . ?
Cs31 C303 H30E 102.1 . . ?
Cs31 C303 H30F 145.4 . . ?
O301 C303 Cs31 42.32(13) . . ?
O301 C303 H30E 109.8 . . ?
O301 C303 H30F 109.8 . . ?
O301 C303 C304 109.5(3) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 Cs31 73.80(18) . . ?
C304 C303 H30E 109.8 . . ?
C304 C303 H30F 109.8 . . ?
Cs31 C304 H30G 84.4 . . ?
Cs31 C304 H30H 155.0 . . ?
O302 C304 Cs31 44.82(14) . . ?
O302 C304 C303 107.5(3) . . ?
O302 C304 H30G 110.2 . . ?
O302 C304 H30H 110.2 . . ?
C303 C304 Cs31 83.75(18) . . ?
C303 C304 H30G 110.2 . . ?
C303 C304 H30H 110.2 . . ?
H30G C304 H30H 108.5 . . ?
Cs31 C305 H30I 149.5 . . ?
Cs31 C305 H30J 99.7 . . ?
O302 C305 Cs31 47.18(15) . . ?
O302 C305 H30I 109.8 . . ?
O302 C305 H30J 109.8 . . ?
O302 C305 C306 109.6(3) . . ?
H30I C305 H30J 108.2 . . ?
C306 C305 Cs31 70.5(2) . . ?
C306 C305 H30I 109.8 . . ?
C306 C305 H30J 109.8 . . ?
Cs31 C306 H30K 54.1 . . ?
Cs31 C306 H30L 160.5 . . ?
N302 C306 Cs31 75.47(17) . . ?
N302 C306 C305 115.0(3) . . ?
N302 C306 H30K 108.5 . . ?
N302 C306 H30L 108.5 . . ?
C305 C306 Cs31 85.84(19) . . ?
C305 C306 H30K 108.5 . . ?
C305 C306 H30L 108.5 . . ?
H30K C306 H30L 107.5 . . ?
N301 C307 H30M 109.6 . . ?
N301 C307 H30N 109.6 . . ?
N301 C307 C308 110.5(2) . . ?
H30M C307 H30N 108.1 . . ?
C308 C307 H30M 109.6 . . ?
C308 C307 H30N 109.6 . . ?
O303 C308 C307 106.3(2) . . ?
O303 C308 H30O 110.5 . . ?
O303 C308 H30P 110.5 . . ?
C307 C308 H30O 110.5 . . ?
C307 C308 H30P 110.5 . . ?
H30O C308 H30P 108.7 . . ?
O31A C311 H31E 109.2 . . ?
O31A C311 H31F 109.2 . . ?
O31A C311 C312 112.3(3) . . ?
O31B C311 H31G 112.1 . . ?
O31B C311 H31H 112.1 . . ?
H31E C311 H31F 107.9 . . ?
H31G C311 H31H 109.8 . . ?
C312 C311 O31B 98.1(4) . . ?
C312 C311 H31E 109.2 . . ?
C312 C311 H31F 109.2 . . ?
C312 C311 H31G 112.1 . . ?
C312 C311 H31H 112.1 . . ?
N302 C312 C311 114.8(3) . . ?
N302 C312 H31I 108.6 . . ?
N302 C312 H31J 108.6 . . ?
C311 C312 H31I 108.6 . . ?
C311 C312 H31J 108.6 . . ?
H31I C312 H31J 107.5 . . ?
Cs31 C313 H31K 74.6 . . ?
Cs31 C313 H31L 164.0 . . ?
N301 C313 Cs31 56.68(16) . . ?
N301 C313 H31K 108.6 . . ?
N301 C313 H31L 108.6 . . ?
N301 C313 C314 114.5(3) . . ?
H31K C313 H31L 107.6 . . ?
C314 C313 Cs31 84.9(2) . . ?
C314 C313 H31K 108.6 . . ?
C314 C313 H31L 108.6 . . ?
O305 C314 C313 109.3(3) . . ?
O305 C314 H31M 109.8 . . ?
O305 C314 H31N 109.8 . . ?
C313 C314 H31M 109.8 . . ?
C313 C314 H31N 109.8 . . ?
H31M C314 H31N 108.3 . . ?
Cs31 C315 H31O 131.3 . . ?
Cs31 C315 H31P 118.3 . . ?
O305 C315 Cs31 41.93(16) . . ?
O305 C315 H31O 110.0 . . ?
O305 C315 H31P 110.0 . . ?
O305 C315 C316 108.4(3) . . ?
H31O C315 H31P 108.4 . . ?
C316 C315 Cs31 67.02(18) . . ?
C316 C315 H31O 110.0 . . ?
C316 C315 H31P 110.0 . . ?
Cs31 C316 H31Q 160.0 . . ?
Cs31 C316 H31R 63.4 . . ?
O306 C316 Cs31 60.68(15) . . ?
O306 C316 C315 108.9(3) . . ?
O306 C316 H31Q 109.9 . . ?
O306 C316 H31R 109.9 . . ?
C315 C316 Cs31 90.05(19) . . ?
C315 C316 H31Q 109.9 . . ?
C315 C316 H31R 109.9 . . ?
H31Q C316 H31R 108.3 . . ?
Cs31 C317 H31S 59.1 . . ?
Cs31 C317 H31T 152.1 . . ?
O306 C317 Cs31 59.71(16) . . ?
O306 C317 H31S 109.6 . . ?
O306 C317 H31T 109.6 . . ?
O306 C317 C318 110.2(3) . . ?
H31S C317 H31T 108.1 . . ?
C318 C317 Cs31 98.3(2) . . ?
C318 C317 H31S 109.6 . . ?
C318 C317 H31T 109.6 . . ?
N302 C318 C317 115.8(3) . . ?
N302 C318 H31U 108.3 . . ?
N302 C318 H31V 108.3 . . ?
C317 C318 H31U 108.3 . . ?
C317 C318 H31V 108.3 . . ?
H31U C318 H31V 107.4 . . ?
O501 Cs51 N401 87.54(5) . . ?
O501 Cs51 N402 135.07(6) . . ?
O501 Cs51 N501 54.65(6) . . ?
O501 Cs51 N502 93.81(5) . . ?
O502 Cs51 O501 55.17(6) . . ?
O502 Cs51 O505 147.30(6) . . ?
O502 Cs51 O506 108.02(6) . . ?
O502 Cs51 N401 91.56(6) . . ?
O502 Cs51 N402 103.76(6) . . ?
O502 Cs51 N501 103.99(6) . . ?
O502 Cs51 N502 53.26(6) . . ?
O505 Cs51 O501 109.83(6) . . ?
O505 Cs51 O506 56.35(6) . . ?
O505 Cs51 N401 118.37(6) . . ?
O505 Cs51 N402 105.44(6) . . ?
O505 Cs51 N501 55.20(6) . . ?
O505 Cs51 N502 105.50(6) . . ?
O506 Cs51 O501 129.88(5) . . ?
O506 Cs51 N401 142.55(5) . . ?
O506 Cs51 N402 92.81(5) . . ?
O506 Cs51 N501 95.48(6) . . ?
O506 Cs51 N502 54.78(6) . . ?
N402 Cs51 N401 50.85(5) . . ?
N402 Cs51 N501 146.88(6) . . ?
N402 Cs51 N502 102.76(6) . . ?
N501 Cs51 N401 110.70(6) . . ?
N501 Cs51 N502 108.21(6) . . ?
N502 Cs51 N401 132.72(6) . . ?
N401 Cu41 Cs51 72.79(7) . . ?
N401 Cu41 N402 89.78(9) . . ?
N402 Cu41 Cs51 67.07(6) . . ?
N403 Cu41 Cs51 102.66(7) . . ?
N403 Cu41 N401 175.40(10) . . ?
N403 Cu41 N402 89.05(9) . . ?
N403 Cu41 N404 91.63(9) . . ?
N404 Cu41 Cs51 110.24(7) . . ?
N404 Cu41 N401 89.34(9) . . ?
N404 Cu41 N402 177.31(9) . . ?
C502 O501 Cs51 91.93(15) . . ?
C502 O501 C503 110.7(2) . . ?
C503 O501 Cs51 94.19(16) . . ?
C504 O502 Cs51 120.61(18) . . ?
C505 O502 Cs51 124.60(17) . . ?
C505 O502 C504 114.1(2) . . ?
C508 O503 C509 113.4(2) . . ?
C510 O504 C511 114.1(2) . . ?
C514 O505 Cs51 126.36(17) . . ?
C514 O505 C515 114.8(2) . . ?
C515 O505 Cs51 118.00(18) . . ?
C516 O506 Cs51 93.34(16) . . ?
C517 O506 Cs51 94.50(16) . . ?
C517 O506 C516 112.0(2) . . ?
Cu41 N401 Cs51 73.07(7) . . ?
C402 N401 Cs51 118.48(16) . . ?
C402 N401 Cu41 126.76(18) . . ?
C405 N401 Cs51 84.34(15) . . ?
C405 N401 Cu41 126.74(18) . . ?
C405 N401 C402 106.5(2) . . ?
Cu41 N402 Cs51 77.30(6) . . ?
C407 N402 Cs51 88.31(15) . . ?
C407 N402 Cu41 126.62(18) . . ?
C410 N402 Cs51 112.38(16) . . ?
C410 N402 Cu41 127.88(18) . . ?
C410 N402 C407 105.2(2) . . ?
C412 N403 Cu41 127.99(18) . . ?
C412 N403 C415 105.9(2) . . ?
C415 N403 Cu41 125.67(18) . . ?
C417 N404 Cu41 125.97(18) . . ?
C420 N404 Cu41 128.83(18) . . ?
C420 N404 C417 105.2(2) . . ?
C501 N501 Cs51 106.36(17) . . ?
C507 N501 Cs51 117.67(17) . . ?
C507 N501 C501 112.6(2) . . ?
C507 N501 C513 111.6(2) . . ?
C513 N501 Cs51 96.81(17) . . ?
C513 N501 C501 110.6(2) . . ?
C506 N502 Cs51 90.32(17) . . ?
C512 N502 Cs51 126.78(17) . . ?
C512 N502 C506 112.4(2) . . ?
C512 N502 C518 111.3(2) . . ?
C518 N502 Cs51 104.50(17) . . ?
C518 N502 C506 109.2(2) . . ?
C402 C401 C420 123.8(2) . . ?
C402 C401 C421 118.5(2) . . ?
C420 C401 C421 117.8(2) . . ?
N401 C402 C403 108.7(2) . . ?
C401 C402 N401 127.3(3) . . ?
C401 C402 C403 124.0(3) . . ?
C402 C403 H403 126.0 . . ?
C404 C403 C402 108.0(2) . . ?
C404 C403 H403 126.0 . . ?
C403 C404 H404 126.1 . . ?
C403 C404 C405 107.7(3) . . ?
C405 C404 H404 126.1 . . ?
N401 C405 Cs51 72.92(14) . . ?
N401 C405 C404 109.1(2) . . ?
C404 C405 Cs51 119.32(17) . . ?
C406 C405 Cs51 80.80(16) . . ?
C406 C405 N401 127.3(2) . . ?
C406 C405 C404 123.7(3) . . ?
C405 C406 Cs51 77.27(16) . . ?
C405 C406 C407 124.6(3) . . ?
C405 C406 C427 118.8(2) . . ?
C407 C406 Cs51 73.62(15) . . ?
C407 C406 C427 116.6(2) . . ?
C427 C406 Cs51 124.61(18) . . ?
N402 C407 Cs51 68.23(13) . . ?
N402 C407 C406 124.6(2) . . ?
C406 C407 Cs51 83.34(15) . . ?
C408 C407 Cs51 118.49(18) . . ?
C408 C407 N402 110.2(2) . . ?
C408 C407 C406 125.1(3) . . ?
C407 C408 H408 126.6 . . ?
C409 C408 C407 106.8(2) . . ?
C409 C408 H408 126.6 . . ?
C408 C409 H409 126.3 . . ?
C408 C409 C410 107.3(2) . . ?
C410 C409 H409 126.3 . . ?
N402 C410 C409 110.4(2) . . ?
N402 C410 C411 123.8(2) . . ?
C409 C410 C411 125.8(3) . . ?
C410 C411 C433 117.3(2) . . ?
C412 C411 C410 123.8(2) . . ?
C412 C411 C433 118.9(2) . . ?
N403 C412 C413 108.8(2) . . ?
C411 C412 N403 127.3(2) . . ?
C411 C412 C413 123.7(3) . . ?
C412 C413 H413 125.8 . . ?
C414 C413 C412 108.3(2) . . ?
C414 C413 H413 125.8 . . ?
C413 C414 H414 126.1 . . ?
C413 C414 C415 107.7(3) . . ?
C415 C414 H414 126.1 . . ?
N403 C415 C414 109.2(2) . . ?
C416 C415 N403 126.8(2) . . ?
C416 C415 C414 124.1(3) . . ?
C415 C416 C417 124.3(3) . . ?
C415 C416 C439 118.6(2) . . ?
C417 C416 C439 117.1(2) . . ?
N404 C417 C416 124.7(2) . . ?
N404 C417 C418 110.6(2) . . ?
C418 C417 C416 124.6(3) . . ?
C417 C418 H418 126.6 . . ?
C419 C418 C417 106.8(2) . . ?
C419 C418 H418 126.6 . . ?
C418 C419 H419 126.6 . . ?
C418 C419 C420 106.7(2) . . ?
C420 C419 H419 126.6 . . ?
N404 C420 C401 123.9(2) . . ?
N404 C420 C419 110.7(2) . . ?
C419 C420 C401 125.4(2) . . ?
C422 C421 C401 121.9(3) . . ?
C422 C421 C426 117.5(3) . . ?
C426 C421 C401 120.5(2) . . ?
C421 C422 H422 119.3 . . ?
C423 C422 C421 121.4(3) . . ?
C423 C422 H422 119.3 . . ?
C422 C423 H423 119.9 . . ?
C424 C423 C422 120.2(3) . . ?
C424 C423 H423 119.9 . . ?
C423 C424 H424 120.2 . . ?
C423 C424 C425 119.7(3) . . ?
C425 C424 H424 120.2 . . ?
C424 C425 H425 120.1 . . ?
C424 C425 C426 119.8(3) . . ?
C426 C425 H425 120.1 . . ?
C421 C426 H426 119.3 . . ?
C425 C426 C421 121.4(3) . . ?
C425 C426 H426 119.3 . . ?
C428 C427 C406 121.1(3) . . ?
C432 C427 C406 121.0(3) . . ?
C432 C427 C428 117.9(3) . . ?
C427 C428 H428 119.6 . . ?
C429 C428 C427 120.8(3) . . ?
C429 C428 H428 119.6 . . ?
C428 C429 H429 119.8 . . ?
C430 C429 C428 120.4(3) . . ?
C430 C429 H429 119.8 . . ?
C429 C430 H430 120.3 . . ?
C431 C430 C429 119.5(3) . . ?
C431 C430 H430 120.3 . . ?
C430 C431 H431 119.9 . . ?
C430 C431 C432 120.2(3) . . ?
C432 C431 H431 119.9 . . ?
C427 C432 H432 119.4 . . ?
C431 C432 C427 121.3(3) . . ?
C431 C432 H432 119.4 . . ?
C434 C433 C411 121.3(2) . . ?
C438 C433 C411 121.5(2) . . ?
C438 C433 C434 117.2(2) . . ?
C433 C434 H434 119.2 . . ?
C435 C434 C433 121.7(3) . . ?
C435 C434 H434 119.2 . . ?
C434 C435 H435 120.0 . . ?
C434 C435 C436 120.1(3) . . ?
C436 C435 H435 120.0 . . ?
C435 C436 H436 120.5 . . ?
C437 C436 C435 119.1(3) . . ?
C437 C436 H436 120.5 . . ?
C436 C437 H437 119.6 . . ?
C436 C437 C438 120.7(3) . . ?
C438 C437 H437 119.6 . . ?
C433 C438 H438 119.4 . . ?
C437 C438 C433 121.3(3) . . ?
C437 C438 H438 119.4 . . ?
C440 C439 C416 122.3(3) . . ?
C440 C439 C444 117.7(3) . . ?
C444 C439 C416 120.1(3) . . ?
C439 C440 H440 119.2 . . ?
C439 C440 C441 121.6(3) . . ?
C441 C440 H440 119.2 . . ?
C440 C441 H441 120.0 . . ?
C442 C441 C440 120.0(3) . . ?
C442 C441 H441 120.0 . . ?
C441 C442 H442 120.4 . . ?
C441 C442 C443 119.3(3) . . ?
C443 C442 H442 120.4 . . ?
C442 C443 H443 119.7 . . ?
C442 C443 C444 120.5(3) . . ?
C444 C443 H443 119.7 . . ?
C439 C444 H444 119.6 . . ?
C443 C444 C439 120.9(3) . . ?
C443 C444 H444 119.6 . . ?
N501 C501 H50A 108.9 . . ?
N501 C501 H50B 108.9 . . ?
N501 C501 C502 113.4(2) . . ?
H50A C501 H50B 107.7 . . ?
C502 C501 H50A 108.9 . . ?
C502 C501 H50B 108.9 . . ?
Cs51 C502 H50C 55.5 . . ?
Cs51 C502 H50D 152.7 . . ?
O501 C502 Cs51 64.01(13) . . ?
O501 C502 C501 109.7(2) . . ?
O501 C502 H50C 109.7 . . ?
O501 C502 H50D 109.7 . . ?
C501 C502 Cs51 97.03(17) . . ?
C501 C502 H50C 109.7 . . ?
C501 C502 H50D 109.7 . . ?
H50C C502 H50D 108.2 . . ?
Cs51 C503 H50E 161.7 . . ?
Cs51 C503 H50F 63.7 . . ?
O501 C503 Cs51 62.07(14) . . ?
O501 C503 H50E 109.4 . . ?
O501 C503 H50F 109.4 . . ?
O501 C503 C504 111.0(2) . . ?
H50E C503 H50F 108.0 . . ?
C504 C503 Cs51 88.88(17) . . ?
C504 C503 H50E 109.4 . . ?
C504 C503 H50F 109.4 . . ?
Cs51 C504 H50G 124.6 . . ?
Cs51 C504 H50H 124.7 . . ?
O502 C504 Cs51 40.68(13) . . ?
O502 C504 C503 108.7(3) . . ?
O502 C504 H50G 109.9 . . ?
O502 C504 H50H 109.9 . . ?
C503 C504 Cs51 68.05(16) . . ?
C503 C504 H50G 109.9 . . ?
C503 C504 H50H 109.9 . . ?
H50G C504 H50H 108.3 . . ?
Cs51 C505 H50I 132.2 . . ?
Cs51 C505 H50J 115.7 . . ?
O502 C505 Cs51 37.87(13) . . ?
O502 C505 H50I 109.9 . . ?
O502 C505 H50J 109.9 . . ?
O502 C505 C506 108.8(3) . . ?
H50I C505 H50J 108.3 . . ?
C506 C505 Cs51 71.94(17) . . ?
C506 C505 H50I 109.9 . . ?
C506 C505 H50J 109.9 . . ?
Cs51 C506 H50K 64.3 . . ?
Cs51 C506 H50L 166.1 . . ?
N502 C506 Cs51 66.20(15) . . ?
N502 C506 C505 115.1(3) . . ?
N502 C506 H50K 108.5 . . ?
N502 C506 H50L 108.5 . . ?
C505 C506 Cs51 85.19(18) . . ?
C505 C506 H50K 108.5 . . ?
C505 C506 H50L 108.5 . . ?
H50K C506 H50L 107.5 . . ?
N501 C507 H50M 109.1 . . ?
N501 C507 H50N 109.1 . . ?
N501 C507 C508 112.5(2) . . ?
H50M C507 H50N 107.8 . . ?
C508 C507 H50M 109.1 . . ?
C508 C507 H50N 109.1 . . ?
O503 C508 C507 106.6(2) . . ?
O503 C508 H50O 110.4 . . ?
O503 C508 H50P 110.4 . . ?
C507 C508 H50O 110.4 . . ?
C507 C508 H50P 110.4 . . ?
H50O C508 H50P 108.6 . . ?
O503 C509 H50Q 108.7 . . ?
O503 C509 H50R 108.7 . . ?
O503 C509 C510 114.3(2) . . ?
H50Q C509 H50R 107.6 . . ?
C510 C509 H50Q 108.7 . . ?
C510 C509 H50R 108.7 . . ?
O504 C510 C509 112.5(3) . . ?
O504 C510 H51A 109.1 . . ?
O504 C510 H51B 109.1 . . ?
C509 C510 H51A 109.1 . . ?
C509 C510 H51B 109.1 . . ?
H51A C510 H51B 107.8 . . ?
O504 C511 H51C 109.3 . . ?
O504 C511 H51D 109.3 . . ?
O504 C511 C512 111.5(2) . . ?
H51C C511 H51D 108.0 . . ?
C512 C511 H51C 109.3 . . ?
C512 C511 H51D 109.3 . . ?
N502 C512 C511 110.9(2) . . ?
N502 C512 H51E 109.5 . . ?
N502 C512 H51F 109.5 . . ?
C511 C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51E C512 H51F 108.0 . . ?
Cs51 C513 H51G 71.0 . . ?
Cs51 C513 H51H 166.1 . . ?
N501 C513 Cs51 60.39(15) . . ?
N501 C513 H51G 108.5 . . ?
N501 C513 H51H 108.5 . . ?
N501 C513 C514 114.9(3) . . ?
H51G C513 H51H 107.5 . . ?
C514 C513 Cs51 84.66(17) . . ?
C514 C513 H51G 108.5 . . ?
C514 C513 H51H 108.5 . . ?
O505 C514 C513 109.3(3) . . ?
O505 C514 H51I 109.8 . . ?
O505 C514 H51J 109.8 . . ?
C513 C514 H51I 109.8 . . ?
C513 C514 H51J 109.8 . . ?
H51I C514 H51J 108.3 . . ?
Cs51 C515 H51K 130.0 . . ?
Cs51 C515 H51L 119.9 . . ?
O505 C515 Cs51 42.67(13) . . ?
O505 C515 H51K 109.9 . . ?
O505 C515 H51L 109.9 . . ?
O505 C515 C516 109.0(3) . . ?
H51K C515 H51L 108.3 . . ?
C516 C515 Cs51 66.63(16) . . ?
C516 C515 H51K 109.9 . . ?
C516 C515 H51L 109.9 . . ?
Cs51 C516 H51M 160.0 . . ?
Cs51 C516 H51N 61.7 . . ?
O506 C516 Cs51 62.44(14) . . ?
O506 C516 C515 109.2(2) . . ?
O506 C516 H51M 109.8 . . ?
O506 C516 H51N 109.8 . . ?
C515 C516 Cs51 90.15(17) . . ?
C515 C516 H51M 109.8 . . ?
C515 C516 H51N 109.8 . . ?
H51M C516 H51N 108.3 . . ?
Cs51 C517 H51O 57.0 . . ?
Cs51 C517 H51P 151.7 . . ?
O506 C517 Cs51 61.51(14) . . ?
O506 C517 H51O 109.8 . . ?
O506 C517 H51P 109.8 . . ?
O506 C517 C518 109.4(2) . . ?
H51O C517 H51P 108.2 . . ?
C518 C517 Cs51 98.37(17) . . ?
C518 C517 H51O 109.8 . . ?
C518 C517 H51P 109.8 . . ?
N502 C518 C517 114.3(3) . . ?
N502 C518 H51Q 108.7 . . ?
N502 C518 H51R 108.7 . . ?
C517 C518 H51Q 108.7 . . ?
C517 C518 H51R 108.7 . . ?
H51Q C518 H51R 107.6 . . ?
O601 Cs61 O602 59.73(6) . . ?
O601 Cs61 O604 139.14(6) . . ?
O601 Cs61 O605 101.93(5) . . ?
O601 Cs61 N601 63.00(6) . . ?
O601 Cs61 N602 119.12(6) . . ?
O602 Cs61 O604 98.15(6) . . ?
O602 Cs61 O605 142.04(6) . . ?
O602 Cs61 N601 121.72(6) . . ?
O602 Cs61 N602 60.42(6) . . ?
O603 Cs61 O601 100.67(6) . . ?
O603 Cs61 O602 121.45(6) . . ?
O603 Cs61 O604 59.66(6) . . ?
O603 Cs61 O605 93.20(6) . . ?
O603 Cs61 N601 60.12(7) . . ?
O603 Cs61 N602 118.94(6) . . ?
O604 Cs61 O605 113.80(6) . . ?
O604 Cs61 N601 118.79(7) . . ?
O604 Cs61 N602 59.94(6) . . ?
O605 Cs61 N601 60.16(6) . . ?
O605 Cs61 N602 118.43(6) . . ?
O606 Cs61 O601 124.26(6) . . ?
O606 Cs61 O602 102.53(6) . . ?
O606 Cs61 O603 129.21(6) . . ?
O606 Cs61 O604 92.32(6) . . ?
O606 Cs61 O605 58.15(5) . . ?
O606 Cs61 N601 117.86(6) . . ?
O606 Cs61 N602 60.99(6) . . ?
N601 Cs61 N602 177.86(7) . . ?
C602 O601 Cs61 105.76(18) . . ?
C603 O601 Cs61 110.23(16) . . ?
C603 O601 C602 111.1(2) . . ?
C604 O602 Cs61 112.50(16) . . ?
C605 O602 Cs61 110.98(16) . . ?
C605 O602 C604 112.7(2) . . ?
C608 O603 Cs61 114.15(18) . . ?
C609 O603 Cs61 113.37(17) . . ?
C609 O603 C608 113.2(3) . . ?
C610 O604 Cs61 108.03(17) . . ?
C611 O604 Cs61 109.00(18) . . ?
C611 O604 C610 111.3(2) . . ?
C614 O605 Cs61 106.61(15) . . ?
C615 O605 Cs61 110.63(15) . . ?
C615 O605 C614 111.2(2) . . ?
C616 O606 Cs61 116.26(16) . . ?
C617 O606 Cs61 113.75(16) . . ?
C617 O606 C616 113.5(2) . . ?
C601 N601 Cs61 104.78(18) . . ?
C601 N601 C607 111.2(2) . . ?
C607 N601 Cs61 109.14(18) . . ?
C613 N601 Cs61 110.21(16) . . ?
C613 N601 C601 110.5(2) . . ?
C613 N601 C607 110.8(3) . . ?
C606 N602 Cs61 108.91(16) . . ?
C612 N602 Cs61 109.98(18) . . ?
C612 N602 C606 109.7(2) . . ?
C612 N602 C618 111.5(2) . . ?
C618 N602 Cs61 106.11(16) . . ?
C618 N602 C606 110.6(2) . . ?
Cs61 C601 H60A 156.9 . . ?
Cs61 C601 H60B 92.6 . . ?
N601 C601 Cs61 52.54(14) . . ?
N601 C601 H60A 108.5 . . ?
N601 C601 H60B 108.5 . . ?
N601 C601 C602 115.1(3) . . ?
H60A C601 H60B 107.5 . . ?
C602 C601 Cs61 74.56(16) . . ?
C602 C601 H60A 108.5 . . ?
C602 C601 H60B 108.5 . . ?
Cs61 C602 H60C 161.4 . . ?
Cs61 C602 H60D 80.5 . . ?
O601 C602 Cs61 51.78(13) . . ?
O601 C602 C601 110.0(2) . . ?
O601 C602 H60C 109.7 . . ?
O601 C602 H60D 109.7 . . ?
C601 C602 Cs61 81.58(16) . . ?
C601 C602 H60C 109.7 . . ?
C601 C602 H60D 109.7 . . ?
H60C C602 H60D 108.2 . . ?
Cs61 C603 H60E 85.4 . . ?
Cs61 C603 H60F 158.1 . . ?
O601 C603 Cs61 48.52(13) . . ?
O601 C603 H60E 109.8 . . ?
O601 C603 H60F 109.8 . . ?
O601 C603 C604 109.6(2) . . ?
H60E C603 H60F 108.2 . . ?
C604 C603 Cs61 80.13(16) . . ?
C604 C603 H60E 109.8 . . ?
C604 C603 H60F 109.8 . . ?
Cs61 C604 H60G 92.0 . . ?
Cs61 C604 H60H 154.4 . . ?
O602 C604 Cs61 46.81(13) . . ?
O602 C604 C603 109.9(2) . . ?
O602 C604 H60G 109.7 . . ?
O602 C604 H60H 109.7 . . ?
C603 C604 Cs61 76.50(16) . . ?
C603 C604 H60G 109.7 . . ?
C603 C604 H60H 109.7 . . ?
H60G C604 H60H 108.2 . . ?
Cs61 C605 H60I 157.8 . . ?
Cs61 C605 H60J 83.6 . . ?
O602 C605 Cs61 47.98(13) . . ?
O602 C605 H60I 109.8 . . ?
O602 C605 H60J 109.8 . . ?
O602 C605 C606 109.2(3) . . ?
H60I C605 H60J 108.3 . . ?
C606 C605 Cs61 82.15(17) . . ?
C606 C605 H60I 109.8 . . ?
C606 C605 H60J 109.8 . . ?
Cs61 C606 H60K 152.5 . . ?
Cs61 C606 H60L 96.7 . . ?
N602 C606 Cs61 49.56(13) . . ?
N602 C606 C605 114.8(2) . . ?
N602 C606 H60K 108.6 . . ?
N602 C606 H60L 108.6 . . ?
C605 C606 Cs61 74.61(16) . . ?
C605 C606 H60K 108.6 . . ?
C605 C606 H60L 108.6 . . ?
H60K C606 H60L 107.5 . . ?
Cs61 C607 H60M 154.5 . . ?
Cs61 C607 H60N 93.3 . . ?
N601 C607 Cs61 49.23(14) . . ?
N601 C607 H60M 108.6 . . ?
N601 C607 H60N 108.6 . . ?
N601 C607 C608 114.7(3) . . ?
H60M C607 H60N 107.6 . . ?
C608 C607 Cs61 77.01(17) . . ?
C608 C607 H60M 108.6 . . ?
C608 C607 H60N 108.6 . . ?
Cs61 C608 H60O 154.8 . . ?
Cs61 C608 H60P 88.7 . . ?
O603 C608 Cs61 45.48(14) . . ?
O603 C608 C607 109.0(3) . . ?
O603 C608 H60O 109.9 . . ?
O603 C608 H60P 109.9 . . ?
C607 C608 Cs61 80.07(18) . . ?
C607 C608 H60O 109.9 . . ?
C607 C608 H60P 109.9 . . ?
H60O C608 H60P 108.3 . . ?
Cs61 C609 H60Q 91.1 . . ?
Cs61 C609 H60R 154.4 . . ?
O603 C609 Cs61 46.18(13) . . ?
O603 C609 H60Q 109.8 . . ?
O603 C609 H60R 109.8 . . ?
O603 C609 C610 109.5(3) . . ?
H60Q C609 H60R 108.2 . . ?
C610 C609 Cs61 77.57(17) . . ?
C610 C609 H60Q 109.8 . . ?
C610 C609 H60R 109.8 . . ?
Cs61 C610 H61A 84.6 . . ?
Cs61 C610 H61B 159.8 . . ?
O604 C610 Cs61 50.33(13) . . ?
O604 C610 C609 110.0(3) . . ?
O604 C610 H61A 109.7 . . ?
O604 C610 H61B 109.7 . . ?
C609 C610 Cs61 79.18(18) . . ?
C609 C610 H61A 109.7 . . ?
C609 C610 H61B 109.7 . . ?
H61A C610 H61B 108.2 . . ?
Cs61 C611 H61C 159.5 . . ?
Cs61 C611 H61D 81.6 . . ?
O604 C611 Cs61 49.80(14) . . ?
O604 C611 H61C 109.7 . . ?
O604 C611 H61D 109.7 . . ?
O604 C611 C612 109.8(3) . . ?
H61C C611 H61D 108.2 . . ?
C612 C611 Cs61 82.55(17) . . ?
C612 C611 H61C 109.7 . . ?
C612 C611 H61D 109.7 . . ?
Cs61 C612 H61E 151.5 . . ?
Cs61 C612 H61F 97.6 . . ?
N602 C612 Cs61 48.83(14) . . ?
N602 C612 C611 114.4(3) . . ?
N602 C612 H61E 108.7 . . ?
N602 C612 H61F 108.7 . . ?
C611 C612 Cs61 74.38(16) . . ?
C611 C612 H61E 108.7 . . ?
C611 C612 H61F 108.7 . . ?
H61E C612 H61F 107.6 . . ?
Cs61 C613 H61G 150.5 . . ?
Cs61 C613 H61H 98.7 . . ?
N601 C613 Cs61 48.56(13) . . ?
N601 C613 H61G 108.6 . . ?
N601 C613 H61H 108.6 . . ?
N601 C613 C614 114.6(2) . . ?
H61G C613 H61H 107.6 . . ?
C614 C613 Cs61 74.22(15) . . ?
C614 C613 H61G 108.6 . . ?
C614 C613 H61H 108.6 . . ?
Cs61 C614 H61I 161.2 . . ?
Cs61 C614 H61J 78.9 . . ?
O605 C614 Cs61 51.55(12) . . ?
O605 C614 C613 108.6(2) . . ?
O605 C614 H61I 110.0 . . ?
O605 C614 H61J 110.0 . . ?
C613 C614 Cs61 82.58(16) . . ?
C613 C614 H61I 110.0 . . ?
C613 C614 H61J 110.0 . . ?
H61I C614 H61J 108.3 . . ?
Cs61 C615 H61K 86.9 . . ?
Cs61 C615 H61L 157.8 . . ?
O605 C615 Cs61 48.63(12) . . ?
O605 C615 H61K 109.7 . . ?
O605 C615 H61L 109.7 . . ?
O605 C615 C616 109.9(2) . . ?
H61K C615 H61L 108.2 . . ?
C616 C615 Cs61 78.89(15) . . ?
C616 C615 H61K 109.7 . . ?
C616 C615 H61L 109.7 . . ?
Cs61 C616 H61M 92.4 . . ?
Cs61 C616 H61N 152.4 . . ?
O606 C616 Cs61 44.00(12) . . ?
O606 C616 C615 108.6(2) . . ?
O606 C616 H61M 110.0 . . ?
O606 C616 H61N 110.0 . . ?
C615 C616 Cs61 78.12(15) . . ?
C615 C616 H61M 110.0 . . ?
C615 C616 H61N 110.0 . . ?
H61M C616 H61N 108.3 . . ?
Cs61 C617 H61O 154.8 . . ?
Cs61 C617 H61P 89.5 . . ?
O606 C617 Cs61 45.84(12) . . ?
O606 C617 H61O 109.8 . . ?
O606 C617 H61P 109.8 . . ?
O606 C617 C618 109.2(2) . . ?
H61O C617 H61P 108.3 . . ?
C618 C617 Cs61 79.08(15) . . ?
C618 C617 H61O 109.8 . . ?
C618 C617 H61P 109.8 . . ?
Cs61 C618 H61Q 158.2 . . ?
Cs61 C618 H61R 89.5 . . ?
N602 C618 Cs61 51.71(13) . . ?
N602 C618 C617 115.1(2) . . ?
N602 C618 H61Q 108.5 . . ?
N602 C618 H61R 108.5 . . ?
C617 C618 Cs61 77.57(15) . . ?
C617 C618 H61Q 108.5 . . ?
C617 C618 H61R 108.5 . . ?
H61Q C618 H61R 107.5 . . ?

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
Cs21 O201 C202 C201 37.4(3) . . . . ?
Cs21 O201 C203 C204 -64.7(3) . . . . ?
Cs21 O202 C204 C203 -29.1(3) . . . . ?
Cs21 O202 C205 C206 18.9(4) . . . . ?
Cs21 O205 C214 C213 -88.7(3) . . . . ?
Cs21 O205 C215 C216 79.2(2) . . . . ?
Cs21 O206 C216 C215 9.9(3) . . . . ?
Cs21 O206 C217 C218 -16.9(3) . . . . ?
Cs21 N101 C117 C116 -57.9(3) . . . . ?
Cs21 N101 C117 C118 124.4(2) . . . . ?
Cs21 N101 C120 C101 89.9(3) . . . . ?
Cs21 N101 C120 C119 -91.8(2) . . . . ?
Cs21 N102 C112 C111 -91.5(3) . . . . ?
Cs21 N102 C112 C113 89.1(2) . . . . ?
Cs21 N102 C115 C114 -106.3(2) . . . . ?
Cs21 N102 C115 C116 71.8(3) . . . . ?
Cs21 N201 C201 C202 -79.3(2) . . . . ?
Cs21 N201 C207 C208 -70.4(4) . . . . ?
Cs21 N201 C213 C214 -7.2(3) . . . . ?
Cs21 N202 C206 C205 69.4(3) . . . . ?
Cs21 N202 C212 C211 -9.1(4) . . . . ?
Cs21 N202 C218 C217 -66.0(3) . . . . ?
Cs21 C112 C113 C114 53.3(2) . . . . ?
Cs21 C115 C116 C117 66.5(3) . . . . ?
Cs21 C115 C116 C139 -116.9(2) . . . . ?
Cs21 C116 C117 N101 57.8(3) . . . . ?
Cs21 C116 C117 C118 -124.8(3) . . . . ?
Cs21 C116 C139 C140 -161.7(2) . . . . ?
Cs21 C116 C139 C144 18.7(4) . . . . ?
Cs21 C117 C118 C119 85.5(3) . . . . ?
Cs21 C201 C202 O201 -28.6(2) . . . . ?
Cs21 C203 C204 O202 20.0(2) . . . . ?
Cs21 C215 C216 O206 -7.1(2) . . . . ?
Cs31 O301 C302 C301 -17.7(3) . . . . ?
Cs31 O301 C303 C304 34.2(3) . . . . ?
Cs31 O302 C304 C303 61.3(3) . . . . ?
Cs31 O302 C305 C306 -35.7(3) . . . . ?
Cs31 O305 C314 C313 18.0(4) . . . . ?
Cs31 O305 C315 C316 -9.8(3) . . . . ?
Cs31 O306 C316 C315 -78.9(3) . . . . ?
Cs31 O306 C317 C318 87.8(3) . . . . ?
Cs31 N103 C107 C106 53.7(3) . . . . ?
Cs31 N103 C107 C108 -127.3(2) . . . . ?
Cs31 N103 C110 C109 94.3(2) . . . . ?
Cs31 N103 C110 C111 -87.0(3) . . . . ?
Cs31 N104 C102 C101 93.5(3) . . . . ?
Cs31 N104 C102 C103 -87.4(2) . . . . ?
Cs31 N104 C105 C104 103.9(2) . . . . ?
Cs31 N104 C105 C106 -74.5(3) . . . . ?
Cs31 N301 C301 C302 -70.3(3) . . . . ?
Cs31 N301 C307 C308 9.3(4) . . . . ?
Cs31 N301 C313 C314 65.4(3) . . . . ?
Cs31 N302 C306 C305 78.2(3) . . . . ?
Cs31 N302 C312 C311 68.2(5) . . . . ?
Cs31 N302 C318 C317 8.0(4) . . . . ?
Cs31 C102 C103 C104 -54.5(2) . . . . ?
Cs31 C105 C106 C107 -68.5(3) . . . . ?
Cs31 C105 C106 C127 115.0(2) . . . . ?
Cs31 C106 C107 N103 -54.1(3) . . . . ?
Cs31 C106 C107 C108 127.0(3) . . . . ?
Cs31 C106 C127 C128 -28.2(3) . . . . ?
Cs31 C106 C127 C132 151.4(2) . . . . ?
Cs31 C107 C108 C109 -84.7(3) . . . . ?
Cs31 C301 C302 O301 12.4(2) . . . . ?
Cs31 C303 C304 O302 -38.5(2) . . . . ?
Cs31 C305 C306 N302 -71.8(3) . . . . ?
Cs31 C313 C314 O305 -11.6(2) . . . . ?
Cs31 C315 C316 O306 58.8(2) . . . . ?
Cs31 C317 C318 N302 -7.6(3) . . . . ?
Cu11 N101 C117 Cs21 63.65(17) . . . . ?
Cu11 N101 C117 C116 5.8(4) . . . . ?
Cu11 N101 C117 C118 -171.97(19) . . . . ?
Cu11 N101 C120 C101 -5.8(4) . . . . ?
Cu11 N101 C120 C119 172.48(19) . . . . ?
Cu11 N102 C112 Cs21 94.5(2) . . . . ?
Cu11 N102 C112 C111 3.0(4) . . . . ?
Cu11 N102 C112 C113 -176.39(19) . . . . ?
Cu11 N102 C115 Cs21 -76.93(18) . . . . ?
Cu11 N102 C115 C114 176.77(19) . . . . ?
Cu11 N102 C115 C116 -5.2(4) . . . . ?
Cu11 N103 C107 Cs31 -63.51(17) . . . . ?
Cu11 N103 C107 C106 -9.8(4) . . . . ?
Cu11 N103 C107 C108 169.16(19) . . . . ?
Cu11 N103 C110 C109 -169.63(19) . . . . ?
Cu11 N103 C110 C111 9.1(4) . . . . ?
Cu11 N104 C102 Cs31 -93.39(19) . . . . ?
Cu11 N104 C102 C101 0.1(4) . . . . ?
Cu11 N104 C102 C103 179.25(19) . . . . ?
Cu11 N104 C105 Cs31 76.43(18) . . . . ?
Cu11 N104 C105 C104 -179.65(19) . . . . ?
Cu11 N104 C105 C106 1.9(4) . . . . ?
O31A C311 C312 N302 -70.6(5) . . . . ?
O31B C311 C312 N302 -90.2(4) . . . . ?
O201 C203 C204 O202 61.3(4) . . . . ?
O202 C205 C206 Cs21 -13.1(2) . . . . ?
O202 C205 C206 N202 -66.1(4) . . . . ?
O203 C209 C210 O204 -71.4(4) . . . . ?
O204 C211 C212 N202 176.0(3) . . . . ?
O205 C215 C216 Cs21 -59.8(2) . . . . ?
O205 C215 C216 O206 -66.9(3) . . . . ?
O206 C217 C218 Cs21 10.9(2) . . . . ?
O206 C217 C218 N202 61.1(4) . . . . ?
O301 C303 C304 Cs31 -23.2(2) . . . . ?
O301 C303 C304 O302 -61.7(3) . . . . ?
O302 C305 C306 Cs31 27.0(2) . . . . ?
O302 C305 C306 N302 -44.9(4) . . . . ?
O303 C31A C32A O31A 73.2(6) . . . . ?
O303 C31B C32B O31B -80.6(13) . . . . ?
O305 C315 C316 Cs31 7.1(2) . . . . ?
O305 C315 C316 O306 65.9(3) . . . . ?
O306 C317 C318 N302 -68.3(4) . . . . ?
N101 C117 C118 C119 0.2(3) . . . . ?
N102 C112 C113 C114 -0.1(3) . . . . ?
N102 C115 C116 Cs21 -64.1(3) . . . . ?
N102 C115 C116 C117 2.3(5) . . . . ?
N102 C115 C116 C139 178.9(3) . . . . ?
N103 C107 C108 C109 0.1(3) . . . . ?
N103 C110 C111 C112 -4.5(5) . . . . ?
N103 C110 C111 C133 177.7(2) . . . . ?
N104 C102 C103 C104 0.1(3) . . . . ?
N104 C105 C106 Cs31 66.4(2) . . . . ?
N104 C105 C106 C107 -2.1(5) . . . . ?
N104 C105 C106 C127 -178.6(3) . . . . ?
N201 C201 C202 Cs21 75.1(2) . . . . ?
N201 C201 C202 O201 46.5(4) . . . . ?
N201 C207 C208 O203 68.9(4) . . . . ?
N201 C213 C214 Cs21 6.9(3) . . . . ?
N201 C213 C214 O205 67.7(4) . . . . ?
N301 C301 C302 O301 66.3(4) . . . . ?
N301 C307 C308 O303 -176.9(3) . . . . ?
N301 C313 C314 O305 -61.3(4) . . . . ?
C31A O303 C308 C307 -157.4(3) . . . . ?
C31B O303 C308 C307 170.6(7) . . . . ?
C32A O31A C311 C312 -171.6(4) . . . . ?
C32B O31B C311 C312 -169.6(7) . . . . ?
C101 C102 C103 C104 179.2(3) . . . . ?
C101 C121 C122 C123 -179.4(3) . . . . ?
C101 C121 C126 C125 179.7(3) . . . . ?
C102 N104 C105 Cs31 -104.97(18) . . . . ?
C102 N104 C105 C104 -1.0(3) . . . . ?
C102 N104 C105 C106 -179.5(3) . . . . ?
C102 C101 C120 N101 2.5(5) . . . . ?
C102 C101 C120 C119 -175.5(3) . . . . ?
C102 C101 C121 C122 70.4(4) . . . . ?
C102 C101 C121 C126 -109.1(3) . . . . ?
C102 C103 C104 C105 -0.7(3) . . . . ?
C103 C104 C105 Cs31 77.8(3) . . . . ?
C103 C104 C105 N104 1.1(3) . . . . ?
C103 C104 C105 C106 179.6(3) . . . . ?
C104 C105 C106 Cs31 -111.8(3) . . . . ?
C104 C105 C106 C107 179.7(3) . . . . ?
C104 C105 C106 C127 3.2(4) . . . . ?
C105 N104 C102 Cs31 87.98(19) . . . . ?
C105 N104 C102 C101 -178.5(3) . . . . ?
C105 N104 C102 C103 0.6(3) . . . . ?
C105 C106 C107 Cs31 60.4(2) . . . . ?
C105 C106 C107 N103 6.2(4) . . . . ?
C105 C106 C107 C108 -172.6(3) . . . . ?
C105 C106 C127 C128 -109.0(3) . . . . ?
C105 C106 C127 C132 70.6(4) . . . . ?
C106 C107 C108 C109 179.1(3) . . . . ?
C106 C127 C128 C129 180.0(3) . . . . ?
C106 C127 C132 C131 -179.4(3) . . . . ?
C107 N103 C110 C109 -0.9(3) . . . . ?
C107 N103 C110 C111 177.8(3) . . . . ?
C107 C106 C127 C128 74.2(3) . . . . ?
C107 C106 C127 C132 -106.2(3) . . . . ?
C107 C108 C109 C110 -0.7(3) . . . . ?
C108 C109 C110 N103 1.0(3) . . . . ?
C108 C109 C110 C111 -177.7(3) . . . . ?
C109 C110 C111 C112 174.1(3) . . . . ?
C109 C110 C111 C133 -3.7(4) . . . . ?
C110 N103 C107 Cs31 127.82(19) . . . . ?
C110 N103 C107 C106 -178.5(3) . . . . ?
C110 N103 C107 C108 0.5(3) . . . . ?
C110 C111 C112 Cs21 -60.2(3) . . . . ?
C110 C111 C112 N102 -1.9(5) . . . . ?
C110 C111 C112 C113 177.4(3) . . . . ?
C110 C111 C133 C134 -63.8(4) . . . . ?
C110 C111 C133 C138 118.5(3) . . . . ?
C111 C112 C113 C114 -179.5(3) . . . . ?
C111 C133 C134 C135 -176.9(3) . . . . ?
C111 C133 C138 C137 175.8(3) . . . . ?
C112 N102 C115 Cs21 107.21(18) . . . . ?
C112 N102 C115 C114 0.9(3) . . . . ?
C112 N102 C115 C116 179.0(3) . . . . ?
C112 C111 C133 C134 118.2(3) . . . . ?
C112 C111 C133 C138 -59.5(4) . . . . ?
C112 C113 C114 C115 0.7(3) . . . . ?
C113 C114 C115 Cs21 -77.6(3) . . . . ?
C113 C114 C115 N102 -1.0(3) . . . . ?
C113 C114 C115 C116 -179.1(3) . . . . ?
C114 C115 C116 Cs21 113.7(3) . . . . ?
C114 C115 C116 C117 -179.9(3) . . . . ?
C114 C115 C116 C139 -3.3(4) . . . . ?
C115 N102 C112 Cs21 -89.59(19) . . . . ?
C115 N102 C112 C111 178.9(3) . . . . ?
C115 N102 C112 C113 -0.5(3) . . . . ?
C115 C116 C117 Cs21 -60.4(3) . . . . ?
C115 C116 C117 N101 -2.7(5) . . . . ?
C115 C116 C117 C118 174.7(3) . . . . ?
C115 C116 C139 C140 -78.3(4) . . . . ?
C115 C116 C139 C144 102.1(3) . . . . ?
C116 C117 C118 C119 -177.6(3) . . . . ?
C116 C139 C140 C141 -179.9(3) . . . . ?
C116 C139 C144 C143 179.3(3) . . . . ?
C117 N101 C120 C101 -176.8(3) . . . . ?
C117 N101 C120 C119 1.4(3) . . . . ?
C117 C116 C139 C140 98.5(3) . . . . ?
C117 C116 C139 C144 -81.1(4) . . . . ?
C117 C118 C119 C120 0.7(3) . . . . ?
C118 C119 C120 N101 -1.4(3) . . . . ?
C118 C119 C120 C101 176.9(3) . . . . ?
C120 N101 C117 Cs21 -125.35(19) . . . . ?
C120 N101 C117 C116 176.8(3) . . . . ?
C120 N101 C117 C118 -1.0(3) . . . . ?
C120 C101 C102 Cs31 61.3(3) . . . . ?
C120 C101 C102 N104 0.5(5) . . . . ?
C120 C101 C102 C103 -178.5(3) . . . . ?
C120 C101 C121 C122 -106.8(3) . . . . ?
C120 C101 C121 C126 73.7(4) . . . . ?
C121 C101 C102 Cs31 -115.6(2) . . . . ?
C121 C101 C102 N104 -176.5(3) . . . . ?
C121 C101 C102 C103 4.5(4) . . . . ?
C121 C101 C120 N101 179.4(3) . . . . ?
C121 C101 C120 C119 1.4(4) . . . . ?
C121 C122 C123 C124 -0.5(4) . . . . ?
C122 C121 C126 C125 0.2(5) . . . . ?
C122 C123 C124 C125 0.6(5) . . . . ?
C123 C124 C125 C126 -0.3(5) . . . . ?
C124 C125 C126 C121 -0.1(5) . . . . ?
C126 C121 C122 C123 0.1(4) . . . . ?
C127 C106 C107 Cs31 -123.1(2) . . . . ?
C127 C106 C107 N103 -177.2(3) . . . . ?
C127 C106 C107 C108 3.9(4) . . . . ?
C127 C128 C129 C130 -0.9(5) . . . . ?
C128 C127 C132 C131 0.2(4) . . . . ?
C128 C129 C130 C131 0.8(5) . . . . ?
C129 C130 C131 C132 -0.3(5) . . . . ?
C130 C131 C132 C127 -0.3(5) . . . . ?
C132 C127 C128 C129 0.3(4) . . . . ?
C133 C111 C112 Cs21 117.6(2) . . . . ?
C133 C111 C112 N102 175.9(3) . . . . ?
C133 C111 C112 C113 -4.8(4) . . . . ?
C133 C134 C135 C136 0.0(4) . . . . ?
C134 C133 C138 C137 -1.9(4) . . . . ?
C134 C135 C136 C137 0.2(4) . . . . ?
C135 C136 C137 C138 -1.3(4) . . . . ?
C136 C137 C138 C133 2.2(4) . . . . ?
C138 C133 C134 C135 0.8(4) . . . . ?
C139 C116 C117 Cs21 123.0(2) . . . . ?
C139 C116 C117 N101 -179.3(3) . . . . ?
C139 C116 C117 C118 -1.9(4) . . . . ?
C139 C140 C141 C142 0.7(5) . . . . ?
C140 C139 C144 C143 -0.3(5) . . . . ?
C140 C141 C142 C143 -0.5(5) . . . . ?
C141 C142 C143 C144 -0.1(6) . . . . ?
C142 C143 C144 C139 0.5(5) . . . . ?
C144 C139 C140 C141 -0.3(4) . . . . ?
C201 N201 C207 C208 -165.2(3) . . . . ?
C201 N201 C213 C214 74.2(4) . . . . ?
C202 O201 C203 Cs21 -127.7(3) . . . . ?
C202 O201 C203 C204 167.6(3) . . . . ?
C203 O201 C202 Cs21 128.7(3) . . . . ?
C203 O201 C202 C201 166.0(3) . . . . ?
C204 O202 C205 C206 170.3(3) . . . . ?
C205 O202 C204 C203 179.2(3) . . . . ?
C206 N202 C212 C211 107.4(3) . . . . ?
C206 N202 C218 Cs21 -103.3(3) . . . . ?
C206 N202 C218 C217 -169.3(3) . . . . ?
C207 N201 C201 Cs21 139.5(2) . . . . ?
C207 N201 C201 C202 60.2(4) . . . . ?
C207 N201 C213 C214 -164.2(3) . . . . ?
C208 O203 C209 C210 177.8(3) . . . . ?
C209 O203 C208 C207 171.0(3) . . . . ?
C210 O204 C211 C212 145.3(3) . . . . ?
C211 O204 C210 C209 74.6(4) . . . . ?
C212 N202 C206 Cs21 -129.7(2) . . . . ?
C212 N202 C206 C205 -60.3(4) . . . . ?
C212 N202 C218 Cs21 131.0(2) . . . . ?
C212 N202 C218 C217 65.0(4) . . . . ?
C213 N201 C201 Cs21 -99.4(2) . . . . ?
C213 N201 C201 C202 -178.6(3) . . . . ?
C213 N201 C207 C208 73.1(4) . . . . ?
C214 O205 C215 Cs21 100.1(2) . . . . ?
C214 O205 C215 C216 179.2(3) . . . . ?
C215 O205 C214 Cs21 -98.3(2) . . . . ?
C215 O205 C214 C213 173.0(3) . . . . ?
C216 O206 C217 C218 -179.0(3) . . . . ?
C217 O206 C216 Cs21 163.0(3) . . . . ?
C217 O206 C216 C215 172.9(3) . . . . ?
C218 N202 C206 Cs21 104.7(2) . . . . ?
C218 N202 C206 C205 174.1(3) . . . . ?
C218 N202 C212 C211 -128.2(3) . . . . ?
C301 N301 C307 C308 -107.1(3) . . . . ?
C301 N301 C313 Cs31 102.5(2) . . . . ?
C301 N301 C313 C314 167.9(3) . . . . ?
C302 O301 C303 Cs31 149.3(3) . . . . ?
C302 O301 C303 C304 -176.6(3) . . . . ?
C303 O301 C302 C301 -166.6(3) . . . . ?
C304 O302 C305 Cs31 -133.1(3) . . . . ?
C304 O302 C305 C306 -168.8(3) . . . . ?
C305 O302 C304 Cs31 131.4(3) . . . . ?
C305 O302 C304 C303 -167.3(3) . . . . ?
C306 N302 C312 C311 165.7(3) . . . . ?
C306 N302 C318 C317 -76.4(4) . . . . ?
C307 N301 C301 Cs31 130.6(2) . . . . ?
C307 N301 C301 C302 60.3(4) . . . . ?
C307 N301 C313 Cs31 -132.1(3) . . . . ?
C307 N301 C313 C314 -66.7(4) . . . . ?
C308 O303 C31A C32A -65.6(6) . . . . ?
C308 O303 C31B C32B 60.9(12) . . . . ?
C311 O31A C32A C31A 173.8(4) . . . . ?
C311 O31B C32B C31B -71.3(12) . . . . ?
C312 N302 C306 Cs31 -137.8(2) . . . . ?
C312 N302 C306 C305 -59.6(4) . . . . ?
C312 N302 C318 C317 162.1(3) . . . . ?
C313 N301 C301 Cs31 -104.4(2) . . . . ?
C313 N301 C301 C302 -174.6(3) . . . . ?
C313 N301 C307 C308 129.0(3) . . . . ?
C314 O305 C315 Cs31 -164.2(3) . . . . ?
C314 O305 C315 C316 -174.0(3) . . . . ?
C315 O305 C314 C313 -178.7(3) . . . . ?
C316 O306 C317 Cs31 99.4(2) . . . . ?
C316 O306 C317 C318 -172.8(3) . . . . ?
C317 O306 C316 Cs31 -100.0(2) . . . . ?
C317 O306 C316 C315 -178.9(3) . . . . ?
C318 N302 C306 Cs31 100.8(2) . . . . ?
C318 N302 C306 C305 179.0(3) . . . . ?
C318 N302 C312 C311 -72.2(4) . . . . ?
Cs51 O501 C502 C501 88.3(2) . . . . ?
Cs51 O501 C503 C504 -76.9(2) . . . . ?
Cs51 O502 C504 C503 0.0(3) . . . . ?
Cs51 O502 C505 C506 -13.8(3) . . . . ?
Cs51 O505 C514 C513 4.7(3) . . . . ?
Cs51 O505 C515 C516 -7.5(3) . . . . ?
Cs51 O506 C516 C515 -79.7(2) . . . . ?
Cs51 O506 C517 C518 89.1(2) . . . . ?
Cs51 N401 C402 C401 87.3(3) . . . . ?
Cs51 N401 C402 C403 -90.2(2) . . . . ?
Cs51 N401 C405 C404 115.8(2) . . . . ?
Cs51 N401 C405 C406 -63.6(3) . . . . ?
Cs51 N402 C407 C406 64.7(3) . . . . ?
Cs51 N402 C407 C408 -113.6(2) . . . . ?
Cs51 N402 C410 C409 95.0(2) . . . . ?
Cs51 N402 C410 C411 -84.5(3) . . . . ?
Cs51 N501 C501 C502 -0.4(3) . . . . ?
Cs51 N501 C507 C508 64.8(3) . . . . ?
Cs51 N501 C513 C514 67.6(3) . . . . ?
Cs51 N502 C506 C505 72.1(3) . . . . ?
Cs51 N502 C512 C511 58.2(3) . . . . ?
Cs51 N502 C518 C517 5.2(3) . . . . ?
Cs51 C405 C406 C407 -59.5(3) . . . . ?
Cs51 C405 C406 C427 122.7(2) . . . . ?
Cs51 C406 C407 N402 -57.7(2) . . . . ?
Cs51 C406 C407 C408 120.3(3) . . . . ?
Cs51 C406 C427 C428 -11.4(4) . . . . ?
Cs51 C406 C427 C432 170.3(2) . . . . ?
Cs51 C407 C408 C409 -74.7(3) . . . . ?
Cs51 C503 C504 O502 0.0(2) . . . . ?
Cs51 C505 C506 N502 -60.9(2) . . . . ?
Cs51 C513 C514 O505 -2.9(2) . . . . ?
Cs51 C515 C516 O506 60.73(19) . . . . ?
Cs51 C517 C518 N502 -4.9(3) . . . . ?
Cu41 N401 C402 C401 -2.2(4) . . . . ?
Cu41 N401 C402 C403 -179.72(18) . . . . ?
Cu41 N401 C405 Cs51 63.95(17) . . . . ?
Cu41 N401 C405 C404 179.79(18) . . . . ?
Cu41 N401 C405 C406 0.3(4) . . . . ?
Cu41 N402 C407 Cs51 -72.78(16) . . . . ?
Cu41 N402 C407 C406 -8.1(4) . . . . ?
Cu41 N402 C407 C408 173.64(18) . . . . ?
Cu41 N402 C410 C409 -173.90(19) . . . . ?
Cu41 N402 C410 C411 6.6(4) . . . . ?
Cu41 N403 C412 C411 -1.5(4) . . . . ?
Cu41 N403 C412 C413 173.07(19) . . . . ?
Cu41 N403 C415 C414 -172.27(19) . . . . ?
Cu41 N403 C415 C416 8.6(4) . . . . ?
Cu41 N404 C417 C416 4.2(4) . . . . ?
Cu41 N404 C417 C418 -176.71(19) . . . . ?
Cu41 N404 C420 C401 -4.7(4) . . . . ?
Cu41 N404 C420 C419 177.19(19) . . . . ?
O501 C503 C504 Cs51 59.39(19) . . . . ?
O501 C503 C504 O502 59.4(3) . . . . ?
O502 C505 C506 Cs51 8.9(2) . . . . ?
O502 C505 C506 N502 -52.0(4) . . . . ?
O503 C509 C510 O504 -63.9(3) . . . . ?
O504 C511 C512 N502 -173.2(2) . . . . ?
O505 C515 C516 Cs51 5.5(2) . . . . ?
O505 C515 C516 O506 66.3(3) . . . . ?
O506 C517 C518 N502 -67.6(3) . . . . ?
N401 C402 C403 C404 -1.5(3) . . . . ?
N401 C405 C406 Cs51 60.2(3) . . . . ?
N401 C405 C406 C407 0.6(5) . . . . ?
N401 C405 C406 C427 -177.1(3) . . . . ?
N402 C407 C408 C409 0.9(3) . . . . ?
N402 C410 C411 C412 -5.1(4) . . . . ?
N402 C410 C411 C433 176.7(2) . . . . ?
N403 C412 C413 C414 -1.2(3) . . . . ?
N403 C415 C416 C417 1.2(5) . . . . ?
N403 C415 C416 C439 -178.2(3) . . . . ?
N404 C417 C418 C419 -1.2(3) . . . . ?
N501 C501 C502 Cs51 0.4(3) . . . . ?
N501 C501 C502 O501 -64.5(3) . . . . ?
N501 C507 C508 O503 -159.8(2) . . . . ?
N501 C513 C514 O505 -56.8(3) . . . . ?
C401 C402 C403 C404 -179.1(3) . . . . ?
C401 C421 C422 C423 -177.9(3) . . . . ?
C401 C421 C426 C425 178.4(3) . . . . ?
C402 N401 C405 Cs51 -118.06(19) . . . . ?
C402 N401 C405 C404 -2.2(3) . . . . ?
C402 N401 C405 C406 178.3(3) . . . . ?
C402 C401 C420 N404 4.7(4) . . . . ?
C402 C401 C420 C419 -177.5(3) . . . . ?
C402 C401 C421 C422 117.6(3) . . . . ?
C402 C401 C421 C426 -61.2(4) . . . . ?
C402 C403 C404 C405 0.1(3) . . . . ?
C403 C404 C405 Cs51 82.0(3) . . . . ?
C403 C404 C405 N401 1.3(3) . . . . ?
C403 C404 C405 C406 -179.2(3) . . . . ?
C404 C405 C406 Cs51 -119.2(3) . . . . ?
C404 C405 C406 C407 -178.8(3) . . . . ?
C404 C405 C406 C427 3.5(4) . . . . ?
C405 N401 C402 C401 179.8(3) . . . . ?
C405 N401 C402 C403 2.3(3) . . . . ?
C405 C406 C407 Cs51 61.2(3) . . . . ?
C405 C406 C407 N402 3.5(4) . . . . ?
C405 C406 C407 C408 -178.5(3) . . . . ?
C405 C406 C427 C428 -105.6(3) . . . . ?
C405 C406 C427 C432 76.1(4) . . . . ?
C406 C407 C408 C409 -177.4(3) . . . . ?
C406 C427 C428 C429 -179.5(3) . . . . ?
C406 C427 C432 C431 179.2(3) . . . . ?
C407 N402 C410 C409 0.5(3) . . . . ?
C407 N402 C410 C411 -179.1(3) . . . . ?
C407 C406 C427 C428 76.4(4) . . . . ?
C407 C406 C427 C432 -101.8(3) . . . . ?
C407 C408 C409 C410 -0.5(3) . . . . ?
C408 C409 C410 N402 0.0(3) . . . . ?
C408 C409 C410 C411 179.6(3) . . . . ?
C409 C410 C411 C412 175.5(3) . . . . ?
C409 C410 C411 C433 -2.8(4) . . . . ?
C410 N402 C407 Cs51 112.75(19) . . . . ?
C410 N402 C407 C406 177.5(3) . . . . ?
C410 N402 C407 C408 -0.8(3) . . . . ?
C410 C411 C412 N403 2.4(5) . . . . ?
C410 C411 C412 C413 -171.4(3) . . . . ?
C410 C411 C433 C434 -119.7(3) . . . . ?
C410 C411 C433 C438 61.5(4) . . . . ?
C411 C412 C413 C414 173.6(3) . . . . ?
C411 C433 C434 C435 -178.5(3) . . . . ?
C411 C433 C438 C437 178.8(3) . . . . ?
C412 N403 C415 C414 0.9(3) . . . . ?
C412 N403 C415 C416 -178.3(3) . . . . ?
C412 C411 C433 C434 62.0(4) . . . . ?
C412 C411 C433 C438 -116.8(3) . . . . ?
C412 C413 C414 C415 1.7(3) . . . . ?
C413 C414 C415 N403 -1.6(3) . . . . ?
C413 C414 C415 C416 177.6(3) . . . . ?
C414 C415 C416 C417 -177.8(3) . . . . ?
C414 C415 C416 C439 2.8(4) . . . . ?
C415 N403 C412 C411 -174.4(3) . . . . ?
C415 N403 C412 C413 0.2(3) . . . . ?
C415 C416 C417 N404 -8.0(4) . . . . ?
C415 C416 C417 C418 173.0(3) . . . . ?
C415 C416 C439 C440 -76.1(4) . . . . ?
C415 C416 C439 C444 103.0(3) . . . . ?
C416 C417 C418 C419 177.9(3) . . . . ?
C416 C439 C440 C441 178.9(3) . . . . ?
C416 C439 C444 C443 -179.1(3) . . . . ?
C417 N404 C420 C401 177.7(3) . . . . ?
C417 N404 C420 C419 -0.5(3) . . . . ?
C417 C416 C439 C440 104.5(3) . . . . ?
C417 C416 C439 C444 -76.5(4) . . . . ?
C417 C418 C419 C420 0.9(3) . . . . ?
C418 C419 C420 N404 -0.3(3) . . . . ?
C418 C419 C420 C401 -178.4(3) . . . . ?
C420 N404 C417 C416 -178.1(3) . . . . ?
C420 N404 C417 C418 1.0(3) . . . . ?
C420 C401 C402 N401 -1.1(5) . . . . ?
C420 C401 C402 C403 176.0(3) . . . . ?
C420 C401 C421 C422 -61.9(4) . . . . ?
C420 C401 C421 C426 119.3(3) . . . . ?
C421 C401 C402 N401 179.4(3) . . . . ?
C421 C401 C402 C403 -3.5(4) . . . . ?
C421 C401 C420 N404 -175.8(2) . . . . ?
C421 C401 C420 C419 2.0(4) . . . . ?
C421 C422 C423 C424 -0.2(5) . . . . ?
C422 C421 C426 C425 -0.4(4) . . . . ?
C422 C423 C424 C425 -1.0(5) . . . . ?
C423 C424 C425 C426 1.5(5) . . . . ?
C424 C425 C426 C421 -0.8(5) . . . . ?
C426 C421 C422 C423 0.9(4) . . . . ?
C427 C406 C407 Cs51 -121.0(2) . . . . ?
C427 C406 C407 N402 -178.7(3) . . . . ?
C427 C406 C407 C408 -0.7(4) . . . . ?
C427 C428 C429 C430 1.1(5) . . . . ?
C428 C427 C432 C431 0.8(4) . . . . ?
C428 C429 C430 C431 -0.5(5) . . . . ?
C429 C430 C431 C432 0.1(5) . . . . ?
C430 C431 C432 C427 -0.3(5) . . . . ?
C432 C427 C428 C429 -1.2(5) . . . . ?
C433 C411 C412 N403 -179.4(3) . . . . ?
C433 C411 C412 C413 6.8(4) . . . . ?
C433 C434 C435 C436 -0.1(4) . . . . ?
C434 C433 C438 C437 0.0(4) . . . . ?
C434 C435 C436 C437 -0.3(4) . . . . ?
C435 C436 C437 C438 0.6(4) . . . . ?
C436 C437 C438 C433 -0.4(4) . . . . ?
C438 C433 C434 C435 0.3(4) . . . . ?
C439 C416 C417 N404 171.4(3) . . . . ?
C439 C416 C417 C418 -7.6(4) . . . . ?
C439 C440 C441 C442 0.2(5) . . . . ?
C440 C439 C444 C443 0.0(5) . . . . ?
C440 C441 C442 C443 -0.1(5) . . . . ?
C441 C442 C443 C444 0.0(5) . . . . ?
C442 C443 C444 C439 0.1(5) . . . . ?
C444 C439 C440 C441 -0.1(5) . . . . ?
C501 N501 C507 C508 -59.5(3) . . . . ?
C501 N501 C513 Cs51 110.3(2) . . . . ?
C501 N501 C513 C514 177.9(3) . . . . ?
C502 O501 C503 Cs51 -93.65(19) . . . . ?
C502 O501 C503 C504 -170.5(2) . . . . ?
C503 O501 C502 Cs51 95.21(19) . . . . ?
C503 O501 C502 C501 -176.5(2) . . . . ?
C504 O502 C505 Cs51 -170.4(3) . . . . ?
C504 O502 C505 C506 175.8(3) . . . . ?
C505 O502 C504 Cs51 170.8(3) . . . . ?
C505 O502 C504 C503 170.9(3) . . . . ?
C506 N502 C512 C511 166.6(3) . . . . ?
C506 N502 C518 C517 -90.3(3) . . . . ?
C507 N501 C501 C502 129.9(3) . . . . ?
C507 N501 C513 Cs51 -123.4(2) . . . . ?
C507 N501 C513 C514 -55.8(3) . . . . ?
C508 O503 C509 C510 -71.4(3) . . . . ?
C509 O503 C508 C507 -169.4(2) . . . . ?
C510 O504 C511 C512 88.5(3) . . . . ?
C511 O504 C510 C509 91.1(3) . . . . ?
C512 N502 C506 Cs51 -130.5(2) . . . . ?
C512 N502 C506 C505 -58.4(4) . . . . ?
C512 N502 C518 C517 145.0(3) . . . . ?
C513 N501 C501 C502 -104.4(3) . . . . ?
C513 N501 C507 C508 175.4(2) . . . . ?
C514 O505 C515 Cs51 -170.2(3) . . . . ?
C514 O505 C515 C516 -177.7(2) . . . . ?
C515 O505 C514 C513 174.0(2) . . . . ?
C516 O506 C517 Cs51 95.4(2) . . . . ?
C516 O506 C517 C518 -175.4(2) . . . . ?
C517 O506 C516 Cs51 -96.2(2) . . . . ?
C517 O506 C516 C515 -176.0(2) . . . . ?
C518 N502 C506 Cs51 105.5(2) . . . . ?
C518 N502 C506 C505 177.6(3) . . . . ?
C518 N502 C512 C511 -70.5(3) . . . . ?
Cs61 O601 C602 C601 -61.0(3) . . . . ?
Cs61 O601 C603 C604 56.1(3) . . . . ?
Cs61 O602 C604 C603 47.2(3) . . . . ?
Cs61 O602 C605 C606 -59.4(3) . . . . ?
Cs61 O603 C608 C607 -53.5(3) . . . . ?
Cs61 O603 C609 C610 49.0(3) . . . . ?
Cs61 O604 C610 C609 55.9(3) . . . . ?
Cs61 O604 C611 C612 -61.0(3) . . . . ?
Cs61 O605 C614 C613 -63.8(2) . . . . ?
Cs61 O605 C615 C616 53.7(3) . . . . ?
Cs61 O606 C616 C615 48.6(3) . . . . ?
Cs61 O606 C617 C618 -51.8(3) . . . . ?
Cs61 N601 C601 C602 -43.1(3) . . . . ?
Cs61 N601 C607 C608 -43.7(3) . . . . ?
Cs61 N601 C613 C614 -36.5(3) . . . . ?
Cs61 N602 C606 C605 -38.8(3) . . . . ?
Cs61 N602 C612 C611 -37.9(3) . . . . ?
Cs61 N602 C618 C617 -47.8(3) . . . . ?
Cs61 C601 C602 O601 44.0(2) . . . . ?
Cs61 C603 C604 O602 -33.36(19) . . . . ?
Cs61 C605 C606 N602 29.7(2) . . . . ?
Cs61 C607 C608 O603 35.6(2) . . . . ?
Cs61 C609 C610 O604 -40.5(2) . . . . ?
Cs61 C611 C612 N602 28.7(2) . . . . ?
Cs61 C613 C614 O605 45.11(18) . . . . ?
Cs61 C615 C616 O606 -32.17(19) . . . . ?
Cs61 C617 C618 N602 36.5(2) . . . . ?
O601 C603 C604 Cs61 -39.16(19) . . . . ?
O601 C603 C604 O602 -72.5(3) . . . . ?
O602 C605 C606 Cs61 40.21(18) . . . . ?
O602 C605 C606 N602 69.9(3) . . . . ?
O603 C609 C610 Cs61 -33.9(2) . . . . ?
O603 C609 C610 O604 -74.3(3) . . . . ?
O604 C611 C612 Cs61 42.3(2) . . . . ?
O604 C611 C612 N602 71.1(3) . . . . ?
O605 C615 C616 Cs61 -38.03(19) . . . . ?
O605 C615 C616 O606 -70.2(3) . . . . ?
O606 C617 C618 Cs61 35.02(19) . . . . ?
O606 C617 C618 N602 71.6(3) . . . . ?
N601 C601 C602 Cs61 34.3(2) . . . . ?
N601 C601 C602 O601 78.2(4) . . . . ?
N601 C607 C608 Cs61 32.5(2) . . . . ?
N601 C607 C608 O603 68.1(3) . . . . ?
N601 C613 C614 Cs61 27.6(2) . . . . ?
N601 C613 C614 O605 72.7(3) . . . . ?
C601 N601 C607 Cs61 -115.1(2) . . . . ?
C601 N601 C607 C608 -158.9(3) . . . . ?
C601 N601 C613 Cs61 115.3(3) . . . . ?
C601 N601 C613 C614 78.8(3) . . . . ?
C602 O601 C603 Cs61 116.9(3) . . . . ?
C602 O601 C603 C604 173.0(3) . . . . ?
C603 O601 C602 Cs61 -119.6(2) . . . . ?
C603 O601 C602 C601 179.4(3) . . . . ?
C604 O602 C605 Cs61 -127.2(2) . . . . ?
C604 O602 C605 C606 173.4(2) . . . . ?
C605 O602 C604 Cs61 126.4(2) . . . . ?
C605 O602 C604 C603 173.5(2) . . . . ?
C606 N602 C612 Cs61 119.7(2) . . . . ?
C606 N602 C612 C611 81.8(3) . . . . ?
C606 N602 C618 Cs61 -118.0(2) . . . . ?
C606 N602 C618 C617 -165.8(2) . . . . ?
C607 N601 C601 Cs61 117.8(2) . . . . ?
C607 N601 C601 C602 74.7(3) . . . . ?
C607 N601 C613 Cs61 -120.9(3) . . . . ?
C607 N601 C613 C614 -157.4(3) . . . . ?
C608 O603 C609 Cs61 132.1(3) . . . . ?
C608 O603 C609 C610 -178.9(2) . . . . ?
C609 O603 C608 Cs61 -131.7(3) . . . . ?
C609 O603 C608 C607 174.8(3) . . . . ?
C610 O604 C611 Cs61 -119.1(2) . . . . ?
C610 O604 C611 C612 180.0(3) . . . . ?
C611 O604 C610 Cs61 119.6(2) . . . . ?
C611 O604 C610 C609 175.5(3) . . . . ?
C612 N602 C606 Cs61 -120.4(3) . . . . ?
C612 N602 C606 C605 -159.2(3) . . . . ?
C612 N602 C618 Cs61 119.7(2) . . . . ?
C612 N602 C618 C617 71.9(3) . . . . ?
C613 N601 C601 Cs61 -118.7(2) . . . . ?
C613 N601 C601 C602 -161.8(3) . . . . ?
C613 N601 C607 Cs61 121.5(3) . . . . ?
C613 N601 C607 C608 77.8(3) . . . . ?
C614 O605 C615 Cs61 118.3(2) . . . . ?
C614 O605 C615 C616 171.9(2) . . . . ?
C615 O605 C614 Cs61 -120.7(2) . . . . ?
C615 O605 C614 C613 175.6(2) . . . . ?
C616 O606 C617 Cs61 -136.0(3) . . . . ?
C616 O606 C617 C618 172.3(2) . . . . ?
C617 O606 C616 Cs61 134.8(3) . . . . ?
C617 O606 C616 C615 -176.6(2) . . . . ?
C618 N602 C606 Cs61 116.3(2) . . . . ?
C618 N602 C606 C605 77.4(3) . . . . ?
C618 N602 C612 Cs61 -117.4(2) . . . . ?
C618 N602 C612 C611 -155.3(3) . . . . ?

