# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_lrepw391
_audit_block_doi                 10.5517/ccdc.csd.cc2fxq36
_database_code_depnum_ccdc_archive 'CCDC 2261918'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-h8jrr 2023
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C195.53 H208 Cl9.177 N21.177 Ni12 O44.824, 6(C80 H144 Cr7 F8 Ni O32)'
_chemical_formula_sum            
'C675.51 H1072 Cl9.17 Cr42 F48 N21.17 Ni18 O236.83'
_chemical_formula_weight         17757.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.9954(8)
_cell_length_b                   34.9940(10)
_cell_length_c                   37.8756(10)
_cell_angle_alpha                76.494(2)
_cell_angle_beta                 74.969(3)
_cell_angle_gamma                77.185(3)
_cell_volume                     28196.6(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18925
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      44.2800
_cell_measurement_theta_min      1.9230
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    4.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9268
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.171
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            314726
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  37.00   1.00    3.00    --   44.80  60.00 -90.00   81
  2  ω    -45.00  36.00   1.00    3.00    --   44.80  60.00-150.00   81
  3  ω    -45.00  34.00   1.00    3.00    --   44.80  60.00  60.00   79
  4  ω     63.00 134.00   1.00    3.00    --   44.80  60.00 -90.00   71
  5  ω     76.00 126.00   1.00    3.00    --   44.80  60.00  60.00   50
  6  ω    -44.00  43.00   1.00    3.00    --   44.80  60.00 -30.00   87
  7  ω     68.00  96.00   1.00    3.00    --   44.80  30.00-120.00   28
  8  ω    -45.00  76.00   1.00    3.00    --   44.80  60.00 120.00  121
  9  ω     56.00  82.00   1.00    3.00    --   44.80  60.00-150.00   26
 10  ω     95.00 133.00   1.00    3.00    --   44.80  60.00-150.00   38
 11  ω     11.00  36.00   1.00    3.00    --   44.80  30.00-120.00   25
 12  ω     20.00  47.00   1.00   10.00    --  108.20  50.00   0.00   27
 13  ω     70.00  97.00   1.00   10.00    --  108.20  50.00  60.00   27
 14  ω     21.00  60.00   1.00   10.00    --  108.20  50.00-150.00   39
 15  ω     19.00 198.00   1.00   10.00    --  108.20  50.00  30.00  179
 16  ω     32.00  59.00   1.00   10.00    --  108.20  50.00 -30.00   27
 17  ω     20.00 198.00   1.00   10.00    --  108.20  50.00 -60.00  178
 18  ω    149.00 195.00   1.00   10.00    --  108.20  50.00-120.00   46
 19  ω     84.00 139.00   1.00   10.00    --  108.20  50.00-180.00   55
 20  ω     61.00 133.00   1.00   10.00    --  108.20  50.00-120.00   72
 21  ω    136.00 197.00   1.00   10.00    --  108.20  50.00 120.00   61
 22  ω    143.00 191.00   1.00   10.00    --  108.20  50.00-180.00   48
 23  ω     87.00 123.00   1.00   10.00    --  108.20  50.00 120.00   36
 24  ω     63.00  89.00   1.00   10.00    --  108.20  50.00 -30.00   26
 25  ω    139.00 171.00   1.00   10.00    --  108.20  50.00 -30.00   32
 26  ω     20.00 198.00   1.00   10.00    --  108.20  10.00 -60.00  178
 27  ω     44.00  69.00   1.00   10.00    --  108.20  50.00 120.00   25
 28  ω    151.00 197.00   1.00   10.00    --  108.20  50.00   0.00   46
 29  ω    153.00 180.00   1.00   10.00    --  108.20  50.00  90.00   27
 30  ω    154.00 183.00   1.00   10.00    --  108.20  50.00 -90.00   29
 31  ω     65.00 196.00   1.00   10.00    --  108.20  50.00-150.00  131
 32  ω    121.00 195.00   1.00   10.00    --  108.20  50.00  60.00   74
 33  ω    154.00 181.00   1.00   10.00    --  108.20  50.00 150.00   27
 34  ω     41.00 115.00   1.00   10.00    --  108.20  50.00 150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392876000
_diffrn_orient_matrix_UB_12      0.0145852000
_diffrn_orient_matrix_UB_13      0.0355302000
_diffrn_orient_matrix_UB_21      0.0170003000
_diffrn_orient_matrix_UB_22      -0.0416097000
_diffrn_orient_matrix_UB_23      0.0232028000
_diffrn_orient_matrix_UB_31      0.0559066000
_diffrn_orient_matrix_UB_32      0.0129637000
_diffrn_orient_matrix_UB_33      0.0060933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32604
_reflns_number_total             80098
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5935
_refine_ls_number_reflns         80098
_refine_ls_number_restraints     51502
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{O6D, O1F}
{Cr1A, Ni1A}
{Cr2A, Ni2A}
{Cr3A, Ni3A}
{Cr4A, Ni4A}
{Cr5A, Ni5A}
{Cr6A, Ni6A}
{Cr7A, Ni7A}
{Cr8A, Ni8A}
{Cr1B, Ni1B}
{Cr2B, Ni2B}
{Cr3B, Ni3B}
{Cr4B, Ni4B}
{Cr5B, Ni5B}
{Cr6B, Ni6B}
{Cr7B, Ni7B}
{Cr8B, Ni8B}
{Cr1C, Ni1C}
{Cr2C, Ni2C}
{Cr3C, Ni3C}
{Cr4C, Ni4C}
{Cr5C, Ni5C}
{Cr6C, Ni6C}
{Cr7C, Ni7C}
{Cr8C, Ni8C}
{Cr1E, Ni1E}
{Cr2E, Ni2E}
{Cr3E, Ni3E}
{Cr4E, Ni4E}
{Cr5E, Ni5E}
{Cr6E, Ni6E}
{Cr7E, Ni7E}
{Cr8E, Ni8E}
3. Restrained distances
 N302-C312 = N302-C313
 1.45 with sigma of 0.01
 H317-H317_$1
 -2.2 with sigma of 0.02
 O10C-C21C \\sim O10C-C21F \\sim O9C-C21C \\sim O9C-C21F
 with sigma of 0.02
4. Restrained planarity
 O1F, C1F, N1F, C5F, C4F, C3F, C2F, Cl1F
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O6D) = Uanis(O1F)
Uanis(Cr1A) = Uanis(Ni1A)
Uanis(Cr2A) = Uanis(Ni2A)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Cr7A) = Uanis(Ni7A)
Uanis(Cr8A) = Uanis(Ni8A)
Uanis(Cr1B) = Uanis(Ni1B)
Uanis(Cr2B) = Uanis(Ni2B)
Uanis(Cr3B) = Uanis(Ni3B)
Uanis(Cr4B) = Uanis(Ni4B)
Uanis(Cr5B) = Uanis(Ni5B)
Uanis(Cr6B) = Uanis(Ni6B)
Uanis(Cr7B) = Uanis(Ni7B)
Uanis(Cr8B) = Uanis(Ni8B)
Uanis(Cr1C) = Uanis(Ni1C)
Uanis(Cr2C) = Uanis(Ni2C)
Uanis(Cr3C) = Uanis(Ni3C)
Uanis(Cr4C) = Uanis(Ni4C)
Uanis(Cr5C) = Uanis(Ni5C)
Uanis(Cr6C) = Uanis(Ni6C)
Uanis(Cr7C) = Uanis(Ni7C)
Uanis(Cr8C) = Uanis(Ni8C)
Uanis(Cr1E) = Uanis(Ni1E)
Uanis(Cr2E) = Uanis(Ni2E)
Uanis(Cr3E) = Uanis(Ni3E)
Uanis(Cr4E) = Uanis(Ni4E)
Uanis(Cr5E) = Uanis(Ni5E)
Uanis(Cr6E) = Uanis(Ni6E)
Uanis(Cr7E) = Uanis(Ni7E)
Uanis(Cr8E) = Uanis(Ni8E)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111,
C112, C113, C114, C115, C116, C117, C118, C119, C120} sigma for 1-2: 0.02, 1-3:
0.04
as in
{N201, N202, C201, C202, C203, C204, C205, C206, C207, C208, C209, C210, C211,
C212, C213, C214, C215, C216, C217, C218, C219, C220}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C6A, C7A, C8A, C9A, C10A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C36A, C37A, C38A, C39A, C40A}
{N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111,
C112, C113, C114, C115, C116, C117, C118, C119, C120} sigma for 1-2: 0.02, 1-3:
0.04
as in
{N301, N302, C301, C302, C303, C304, C305, C306, C307, C308, C309, C310, C311,
C312, C313, C314, C315, C316, C317, C318, C319, C320}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C21A, C22A, C23A, C24A, C25A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C11A, C12A, C13A, C14A, C15A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27A, O28A, C66A, C67A, C68A, C69A, C70A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C16A, C17A, C18A, C19A, C20A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25E, O26E, C61E, C62E, C63E, C64E, C65E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C26A, C27A, C28A, C29A, C30A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C51A, C52A, C53A, C54A, C55A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C31A, C32A, C33A, C34A, C35A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31B, O32B, C76B, C77B, C78B, C79B, C80B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C41A, C42A, C43A, C44A, C45A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7B, O8B, C16B, C17B, C18B, C19B, C20B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C46A, C47A, C48A, C49A, C50A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, O2B, C1B, C2B, C3B, C4B, C5B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23A, O24A, C56A, C57A, C58A, C59A, C60A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19B, O20B, C46B, C47B, C48B, C49B, C50B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C61A, C62A, C63A, C64A, C65A}
{Cl1D, O10D, N1D, C9D, C10D, C11D, C12D, C13D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl1F, O1F, N1F, C1F, C2F, C3F, C4F, C5F}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C71A, C72A, C73A, C74A, C75A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13B, O14B, C31B, C32B, C33B, C34B, C35B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C76A, C77A, C78A, C79A, C80A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5E, O6E, C11E, C12E, C13E, C14E, C15E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3B, O4B, C6B, C7B, C8B, C9B, C10B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9E, O10E, C21E, C22E, C23E, C24E, C25E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5B, O6B, C11B, C12B, C13B, C14B, C15B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25B, O26B, C61B, C62B, C63B, C64B, C65B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9B, O10B, C21B, C22B, C23B, C24B, C25B}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15D, O16D, C21D, C22D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11B, O12B, C26B, C27B, C28B, C29B, C30B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23C, O24C, C56C, C57C, C58C, C59C, C60C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15B, O16B, C36B, C37B, C38B, C39B, C40B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5C, O6C, C11C, C12C, C13C, C14C, C15C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17B, O18B, C41B, C42B, C43B, C44B, C45B}
{Cl1D, O10D, N1D, C9D, C10D, C11D, C12D, C13D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl3D, O14D, N3D, C16D, C17D, C18D, C19D, C20D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21B, O22B, C51B, C52B, C53B, C54B, C55B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21E, O22E, C51E, C52E, C53E, C54E, C55E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23B, O24B, C56B, C57B, C58B, C59B, C60B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17C, O18C, C41C, C42C, C43C, C44C, C45C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27B, O28B, C66B, C67B, C68B, C69B, C70B}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O22D, O23D, C35D, C36D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29B, O30B, C71B, C72B, C73B, C74B, C75B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1E, O2E, C1E, C2E, C3E, C4E, C5E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1C, O2C, C1C, C2C, C3C, C4C, C5C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29C, O30C, C71C, C72C, C73C, C74C, C75C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3C, O4C, C6C, C7C, C8C, C9C, C10C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13E, O14E, C31E, C32E, C33E, C34E, C35E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7C, O8C, C16C, C17C, C18C, C19C, C20C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17E, O18E, C41E, C42E, C43E, C44E, C45E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9C, O10C, C21C, C22C, C23C, C24C, C25C}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6D, O7D, C5D, C6D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13C, O14C, C31C, C32C, C33C, C34C, C35C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29E, O30E, C71E, C72E, C73E, C74E, C75E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15C, O16C, C36C, C37C, C38C, C39C, C40C}
{C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21F, C22F, C23F, C24F, C25F}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19C, O20C, C46C, C47C, C48C, C49C, C50C}
{Cr1B, Cr2B, Cr3B, Cr4B, Cr5B, Cr6B, Cr7B, Cr8B, Ni1B, Ni2B, Ni3B, Ni4B, Ni5B,
Ni6B, Ni7B, Ni8B, F1B, F2B, F3B, F4B, F5B, F6B, F7B, F8B} sigma for 1-2: 0.02,
1-3: 0.04
as in
{Cr1E, Cr2E, Cr3E, Cr4E, Cr5E, Cr6E, Cr7E, Cr8E, Ni1E, Ni2E, Ni3E, Ni4E, Ni5E,
Ni6E, Ni7E, Ni8E, F1E, F2E, F3E, F4E, F5E, F6E, F7E, F8E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21C, O22C, C51C, C52C, C53C, C54C, C55C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3E, O4E, C6E, C7E, C8E, C9E, C10E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25C, O26C, C61C, C62C, C63C, C64C, C65C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7E, O8E, C16E, C17E, C18E, C19E, C20E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27C, O28C, C66C, C67C, C68C, C69C, C70C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11E, O12E, C26E, C27E, C28E, C29E, C30E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31C, O32C, C76C, C77C, C78C, C79C, C80C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15E, O16E, C36E, C37E, C38E, C39E, C40E}
{Cl1D, O10D, N1D, C9D, C10D, C11D, C12D, C13D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl2D, O17D, N2D, C23D, C24D, C25D, C26D, C27D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19E, O20E, C46E, C47E, C48E, C49E, C50E}
{Cl1D, O10D, N1D, C9D, C10D, C11D, C12D, C13D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4D, O21D, N4D, C30D, C31D, C32D, C33D, C34D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23E, O24E, C56E, C57E, C58E, C59E, C60E}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3D, O4D, C3D, C4D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27E, O28E, C66E, C67E, C68E, C69E, C70E}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8D, O9D, C7D, C8D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31E, O32E, C76E, C77E, C78E, C79E, C80E}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11D, O12D, C14D, C15D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11C, O12C, C26C, C27C, C28C, C29C, C30C}
{O1D, O2D, C1D, C2D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O18D, O19D, C28D, C29D}
8. Others
 Sof(F1E)=Sof(F2E)=Sof(F3E)=Sof(F4E)=Sof(F5E)=Sof(F6E)=Sof(F7E)=Sof(F8E)=
 Sof(O1E)=Sof(O2E)=Sof(C1E)=Sof(C2E)=Sof(C3E)=Sof(H3EA)=Sof(H3EB)=Sof(H3EC)=
 Sof(C4E)=Sof(H4EA)=Sof(H4EB)=Sof(H4EC)=Sof(C5E)=Sof(H5EA)=Sof(H5EB)=Sof(H5EC)=
 Sof(O3E)=Sof(O4E)=Sof(C6E)=Sof(C7E)=Sof(C8E)=Sof(H8EA)=Sof(H8EB)=Sof(H8EC)=
 Sof(C9E)=Sof(H9EA)=Sof(H9EB)=Sof(H9EC)=Sof(C10E)=Sof(H10J)=Sof(H10K)=Sof(H10L)=
 Sof(O5E)=Sof(O6E)=Sof(C11E)=Sof(C12E)=Sof(C13E)=Sof(H13J)=Sof(H13K)=Sof(H13L)=
 Sof(C14E)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C15E)=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(O7E)=Sof(O8E)=Sof(C16E)=Sof(C17E)=Sof(C18E)=Sof(H18J)=Sof(H18K)=
 Sof(H18L)=Sof(C19E)=Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C20E)=Sof(H20J)=
 Sof(H20K)=Sof(H20L)=Sof(O9E)=Sof(O10E)=Sof(C21E)=Sof(C22E)=Sof(C23E)=Sof(H23M)=
 Sof(H23N)=Sof(H23O)=Sof(C24E)=Sof(H24M)=Sof(H24N)=Sof(H24O)=Sof(C25E)=
 Sof(H25M)=Sof(H25N)=Sof(H25O)=Sof(O11E)=Sof(O12E)=Sof(C26E)=Sof(C27E)=
 Sof(C28E)=Sof(H28J)=Sof(H28K)=Sof(H28L)=Sof(C29E)=Sof(H29J)=Sof(H29K)=
 Sof(H29L)=Sof(C30E)=Sof(H30J)=Sof(H30K)=Sof(H30L)=Sof(O13E)=Sof(O14E)=
 Sof(C31E)=Sof(C32E)=Sof(C33E)=Sof(H33J)=Sof(H33K)=Sof(H33L)=Sof(C34E)=
 Sof(H34J)=Sof(H34K)=Sof(H34L)=Sof(C35E)=Sof(H35J)=Sof(H35K)=Sof(H35L)=
 Sof(O15E)=Sof(O16E)=Sof(C36E)=Sof(C37E)=Sof(C38E)=Sof(H38J)=Sof(H38K)=
 Sof(H38L)=Sof(C39E)=Sof(H39J)=Sof(H39K)=Sof(H39L)=Sof(C40E)=Sof(H40J)=
 Sof(H40K)=Sof(H40L)=Sof(O17E)=Sof(O18E)=Sof(C41E)=Sof(C42E)=Sof(C43E)=
 Sof(H43J)=Sof(H43K)=Sof(H43L)=Sof(C44E)=Sof(H44J)=Sof(H44K)=Sof(H44L)=
 Sof(C45E)=Sof(H45J)=Sof(H45K)=Sof(H45L)=Sof(O19E)=Sof(O20E)=Sof(C46E)=
 Sof(C47E)=Sof(C48E)=Sof(H48J)=Sof(H48K)=Sof(H48L)=Sof(C49E)=Sof(H49J)=
 Sof(H49K)=Sof(H49L)=Sof(C50E)=Sof(H50J)=Sof(H50K)=Sof(H50L)=Sof(O21E)=
 Sof(O22E)=Sof(C51E)=Sof(C52E)=Sof(C53E)=Sof(H53J)=Sof(H53K)=Sof(H53L)=
 Sof(C54E)=Sof(H54J)=Sof(H54K)=Sof(H54L)=Sof(C55E)=Sof(H55J)=Sof(H55K)=
 Sof(H55L)=Sof(O23E)=Sof(O24E)=Sof(C56E)=Sof(C57E)=Sof(C58E)=Sof(H58J)=
 Sof(H58K)=Sof(H58L)=Sof(C59E)=Sof(H59J)=Sof(H59K)=Sof(H59L)=Sof(C60E)=
 Sof(H60J)=Sof(H60K)=Sof(H60L)=Sof(O25E)=Sof(O26E)=Sof(C61E)=Sof(C62E)=
 Sof(C63E)=Sof(H63J)=Sof(H63K)=Sof(H63L)=Sof(C64E)=Sof(H64J)=Sof(H64K)=
 Sof(H64L)=Sof(C65E)=Sof(H65J)=Sof(H65K)=Sof(H65L)=Sof(O27E)=Sof(O28E)=
 Sof(C66E)=Sof(C67E)=Sof(C68E)=Sof(H68J)=Sof(H68K)=Sof(H68L)=Sof(C69E)=
 Sof(H69J)=Sof(H69K)=Sof(H69L)=Sof(C70E)=Sof(H70J)=Sof(H70K)=Sof(H70L)=
 Sof(O29E)=Sof(O30E)=Sof(C71E)=Sof(C72E)=Sof(C73E)=Sof(H73J)=Sof(H73K)=
 Sof(H73L)=Sof(C74E)=Sof(H74J)=Sof(H74K)=Sof(H74L)=Sof(C75E)=Sof(H75J)=
 Sof(H75K)=Sof(H75L)=Sof(O31E)=Sof(O32E)=Sof(C76E)=Sof(C77E)=Sof(C78E)=
 Sof(H78J)=Sof(H78K)=Sof(H78L)=Sof(C79E)=Sof(H79J)=Sof(H79K)=Sof(H79L)=
 Sof(C80E)=Sof(H80J)=Sof(H80K)=Sof(H80L)=1-FVAR(1)
 Sof(Cr1E)=Sof(Cr2E)=Sof(Cr3E)=Sof(Cr4E)=Sof(Cr5E)=Sof(Cr6E)=Sof(Cr7E)=
 Sof(Cr8E)=0.875*(1-FVAR(2))
 Sof(Ni1E)=Sof(Ni2E)=Sof(Ni3E)=Sof(Ni4E)=Sof(Ni5E)=Sof(Ni6E)=Sof(Ni7E)=
 Sof(Ni8E)=0.125*(1-FVAR(2))
 Sof(Ni1B)=Sof(Ni2B)=Sof(Ni3B)=Sof(Ni4B)=Sof(Ni5B)=Sof(Ni6B)=Sof(Ni7B)=
 Sof(Ni8B)=0.125*FVAR(2)
 Sof(Cr1B)=Sof(Cr2B)=Sof(Cr3B)=Sof(Cr4B)=Sof(Cr5B)=Sof(Cr6B)=Sof(Cr7B)=
 Sof(Cr8B)=0.875*FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=
 Sof(O1B)=Sof(O2B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=
 Sof(O3B)=Sof(O4B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10G)=Sof(H10H)=Sof(H10I)=
 Sof(O5B)=Sof(O6B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(H13G)=Sof(H13H)=Sof(H13I)=
 Sof(C14B)=Sof(H14G)=Sof(H14H)=Sof(H14I)=Sof(C15B)=Sof(H15G)=Sof(H15H)=
 Sof(H15I)=Sof(O7B)=Sof(O8B)=Sof(C16B)=Sof(C17B)=Sof(C18B)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=Sof(C19B)=Sof(H19G)=Sof(H19H)=Sof(H19I)=Sof(C20B)=Sof(H20G)=
 Sof(H20H)=Sof(H20I)=Sof(O9B)=Sof(O10B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=Sof(H23J)=
 Sof(H23K)=Sof(H23L)=Sof(C24B)=Sof(H24J)=Sof(H24K)=Sof(H24L)=Sof(C25B)=
 Sof(H25J)=Sof(H25K)=Sof(H25L)=Sof(O11B)=Sof(O12B)=Sof(C26B)=Sof(C27B)=
 Sof(C28B)=Sof(H28G)=Sof(H28H)=Sof(H28I)=Sof(C29B)=Sof(H29G)=Sof(H29H)=
 Sof(H29I)=Sof(C30B)=Sof(H30G)=Sof(H30H)=Sof(H30I)=Sof(O13B)=Sof(O14B)=
 Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(H33G)=Sof(H33H)=Sof(H33I)=Sof(C34B)=
 Sof(H34G)=Sof(H34H)=Sof(H34I)=Sof(C35B)=Sof(H35G)=Sof(H35H)=Sof(H35I)=
 Sof(O15B)=Sof(O16B)=Sof(C36B)=Sof(C37B)=Sof(C38B)=Sof(H38G)=Sof(H38H)=
 Sof(H38I)=Sof(C39B)=Sof(H39G)=Sof(H39H)=Sof(H39I)=Sof(C40B)=Sof(H40G)=
 Sof(H40H)=Sof(H40I)=Sof(O17B)=Sof(O18B)=Sof(C41B)=Sof(C42B)=Sof(C43B)=
 Sof(H43G)=Sof(H43H)=Sof(H43I)=Sof(C44B)=Sof(H44G)=Sof(H44H)=Sof(H44I)=
 Sof(C45B)=Sof(H45G)=Sof(H45H)=Sof(H45I)=Sof(O19B)=Sof(O20B)=Sof(C46B)=
 Sof(C47B)=Sof(C48B)=Sof(H48G)=Sof(H48H)=Sof(H48I)=Sof(C49B)=Sof(H49G)=
 Sof(H49H)=Sof(H49I)=Sof(C50B)=Sof(H50G)=Sof(H50H)=Sof(H50I)=Sof(O21B)=
 Sof(O22B)=Sof(C51B)=Sof(C52B)=Sof(C53B)=Sof(H53G)=Sof(H53H)=Sof(H53I)=
 Sof(C54B)=Sof(H54G)=Sof(H54H)=Sof(H54I)=Sof(C55B)=Sof(H55G)=Sof(H55H)=
 Sof(H55I)=Sof(O23B)=Sof(O24B)=Sof(C56B)=Sof(C57B)=Sof(C58B)=Sof(H58G)=
 Sof(H58H)=Sof(H58I)=Sof(C59B)=Sof(H59G)=Sof(H59H)=Sof(H59I)=Sof(C60B)=
 Sof(H60G)=Sof(H60H)=Sof(H60I)=Sof(O25B)=Sof(O26B)=Sof(C61B)=Sof(C62B)=
 Sof(C63B)=Sof(H63G)=Sof(H63H)=Sof(H63I)=Sof(C64B)=Sof(H64G)=Sof(H64H)=
 Sof(H64I)=Sof(C65B)=Sof(H65G)=Sof(H65H)=Sof(H65I)=Sof(O27B)=Sof(O28B)=
 Sof(C66B)=Sof(C67B)=Sof(C68B)=Sof(H68G)=Sof(H68H)=Sof(H68I)=Sof(C69B)=
 Sof(H69G)=Sof(H69H)=Sof(H69I)=Sof(C70B)=Sof(H70G)=Sof(H70H)=Sof(H70I)=
 Sof(O29B)=Sof(O30B)=Sof(C71B)=Sof(C72B)=Sof(C73B)=Sof(H73G)=Sof(H73H)=
 Sof(H73I)=Sof(C74B)=Sof(H74G)=Sof(H74H)=Sof(H74I)=Sof(C75B)=Sof(H75G)=
 Sof(H75H)=Sof(H75I)=Sof(O31B)=Sof(O32B)=Sof(C76B)=Sof(C77B)=Sof(C78B)=
 Sof(H78G)=Sof(H78H)=Sof(H78I)=Sof(C79B)=Sof(H79G)=Sof(H79H)=Sof(H79I)=
 Sof(C80B)=Sof(H80G)=Sof(H80H)=Sof(H80I)=FVAR(1)
 Sof(Cl1F)=Sof(O1F)=Sof(N1F)=Sof(C1F)=Sof(C2F)=Sof(H2F)=Sof(C3F)=Sof(H3F)=
 Sof(C4F)=Sof(H4F)=Sof(C5F)=1-FVAR(2)
 Sof(O6D)=Sof(O7D)=Sof(C5D)=Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(H6DC)=FVAR(2)
 Sof(C21F)=Sof(C22F)=Sof(C23F)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24F)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25F)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(3)
 Sof(C21C)=Sof(C22C)=Sof(C23C)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24C)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25C)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(3)
 Fixed Sof: Cr1A(0.875) Cr2A(0.875) Cr3A(0.875) Cr4A(0.875) Cr5A(0.875)
 Cr6A(0.875) Cr7A(0.875) Cr8A(0.875) Ni1A(0.125) Ni2A(0.125) Ni3A(0.125)
 Ni4A(0.125) Ni5A(0.125) Ni6A(0.125) Ni7A(0.125) Ni8A(0.125) Cr1C(0.875)
 Cr2C(0.875) Cr3C(0.875) Cr4C(0.875) Cr5C(0.875) Cr6C(0.875) Cr7C(0.875)
 Cr8C(0.875) Ni1C(0.125) Ni2C(0.125) Ni3C(0.125) Ni4C(0.125) Ni5C(0.125)
 Ni6C(0.125) Ni7C(0.125) Ni8C(0.125)
9.a Secondary CH2 refined with riding coordinates:
 N102(H10M,H10N), C112(H11A,H11B), C113(H11C,H11D), C114(H11E,H11F), N202(H20M,
 H20N), C212(H21A,H21B), C213(H21C,H21D), C214(H21E,H21F), N302(H30M,H30N),
 C312(H31A,H31B), C313(H31C,H31D), C314(H31E,H31F), O13D(H13M,H13N), O20D(H20O,
 H20P), O5D(H5DA,H5DB)
9.b Me refined with riding coordinates:
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,
 H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C13A(H13D,H13E,H13F),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C20A(H20D,H20E,H20F), C23A(H23G,H23H,H23I), C24A(H24G,H24H,H24I),
 C25A(H25G,H25H,H25I), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,
 H30E,H30F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F),
 C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C43A(H43D,
 H43E,H43F), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F), C48A(H48D,H48E,H48F),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C53A(H53D,H53E,H53F), C54A(H54D,
 H54E,H54F), C55A(H55D,H55E,H55F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65D,
 H65E,H65F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F),
 C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F), C78A(H78D,
 H78E,H78F), C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F), C3B(H3BA,H3BB,H3BC),
 C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,
 H9BC), C10B(H10G,H10H,H10I), C13B(H13G,H13H,H13I), C14B(H14G,H14H,H14I),
 C15B(H15G,H15H,H15I), C18B(H18G,H18H,H18I), C19B(H19G,H19H,H19I), C20B(H20G,
 H20H,H20I), C23B(H23J,H23K,H23L), C24B(H24J,H24K,H24L), C25B(H25J,H25K,H25L),
 C28B(H28G,H28H,H28I), C29B(H29G,H29H,H29I), C30B(H30G,H30H,H30I), C33B(H33G,
 H33H,H33I), C34B(H34G,H34H,H34I), C35B(H35G,H35H,H35I), C38B(H38G,H38H,H38I),
 C39B(H39G,H39H,H39I), C40B(H40G,H40H,H40I), C43B(H43G,H43H,H43I), C44B(H44G,
 H44H,H44I), C45B(H45G,H45H,H45I), C48B(H48G,H48H,H48I), C49B(H49G,H49H,H49I),
 C50B(H50G,H50H,H50I), C53B(H53G,H53H,H53I), C54B(H54G,H54H,H54I), C55B(H55G,
 H55H,H55I), C58B(H58G,H58H,H58I), C59B(H59G,H59H,H59I), C60B(H60G,H60H,H60I),
 C63B(H63G,H63H,H63I), C64B(H64G,H64H,H64I), C65B(H65G,H65H,H65I), C68B(H68G,
 H68H,H68I), C69B(H69G,H69H,H69I), C70B(H70G,H70H,H70I), C73B(H73G,H73H,H73I),
 C74B(H74G,H74H,H74I), C75B(H75G,H75H,H75I), C78B(H78G,H78H,H78I), C79B(H79G,
 H79H,H79I), C80B(H80G,H80H,H80I), C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CB,H4CC),
 C5C(H5CA,H5CB,H5CC), C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10A,H10B,
 H10C), C13C(H13A,H13B,H13C), C14C(H14A,H14B,H14C), C15C(H15A,H15B,H15C),
 C18C(H18A,H18B,H18C), C19C(H19A,H19B,H19C), C20C(H20A,H20B,H20C), C23C(H23A,
 H23B,H23C), C24C(H24A,H24B,H24C), C25C(H25A,H25B,H25C), C28C(H28A,H28B,H28C),
 C29C(H29A,H29B,H29C), C30C(H30A,H30B,H30C), C33C(H33A,H33B,H33C), C34C(H34A,
 H34B,H34C), C35C(H35A,H35B,H35C), C38C(H38A,H38B,H38C), C39C(H39A,H39B,H39C),
 C40C(H40A,H40B,H40C), C43C(H43A,H43B,H43C), C44C(H44A,H44B,H44C), C45C(H45A,
 H45B,H45C), C48C(H48A,H48B,H48C), C49C(H49A,H49B,H49C), C50C(H50A,H50B,H50C),
 C53C(H53A,H53B,H53C), C54C(H54A,H54B,H54C), C55C(H55A,H55B,H55C), C58C(H58A,
 H58B,H58C), C59C(H59A,H59B,H59C), C60C(H60A,H60B,H60C), C63C(H63A,H63B,H63C),
 C64C(H64A,H64B,H64C), C65C(H65A,H65B,H65C), C68C(H68A,H68B,H68C), C69C(H69A,
 H69B,H69C), C70C(H70A,H70B,H70C), C73C(H73A,H73B,H73C), C74C(H74A,H74B,H74C),
 C75C(H75A,H75B,H75C), C78C(H78A,H78B,H78C), C79C(H79A,H79B,H79C), C80C(H80A,
 H80B,H80C), C2D(H2DA,H2DB,H2DC), C4D(H4DA,H4DB,H4DC), C6D(H6DA,H6DB,H6DC),
 C8D(H8DA,H8DB,H8DC), C15D(H15M,H15N,H15O), C22D(H22A,H22B,H22C), C29D(H29M,
 H29N,H29O), C36D(H36A,H36B,H36C), C3E(H3EA,H3EB,H3EC), C4E(H4EA,H4EB,H4EC),
 C5E(H5EA,H5EB,H5EC), C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,H9EC), C10E(H10J,H10K,
 H10L), C13E(H13J,H13K,H13L), C14E(H14J,H14K,H14L), C15E(H15J,H15K,H15L),
 C18E(H18J,H18K,H18L), C19E(H19J,H19K,H19L), C20E(H20J,H20K,H20L), C23E(H23M,
 H23N,H23O), C24E(H24M,H24N,H24O), C25E(H25M,H25N,H25O), C28E(H28J,H28K,H28L),
 C29E(H29J,H29K,H29L), C30E(H30J,H30K,H30L), C33E(H33J,H33K,H33L), C34E(H34J,
 H34K,H34L), C35E(H35J,H35K,H35L), C38E(H38J,H38K,H38L), C39E(H39J,H39K,H39L),
 C40E(H40J,H40K,H40L), C43E(H43J,H43K,H43L), C44E(H44J,H44K,H44L), C45E(H45J,
 H45K,H45L), C48E(H48J,H48K,H48L), C49E(H49J,H49K,H49L), C50E(H50J,H50K,H50L),
 C53E(H53J,H53K,H53L), C54E(H54J,H54K,H54L), C55E(H55J,H55K,H55L), C58E(H58J,
 H58K,H58L), C59E(H59J,H59K,H59L), C60E(H60J,H60K,H60L), C63E(H63J,H63K,H63L),
 C64E(H64J,H64K,H64L), C65E(H65J,H65K,H65L), C68E(H68J,H68K,H68L), C69E(H69J,
 H69K,H69L), C70E(H70J,H70K,H70L), C73E(H73J,H73K,H73L), C74E(H74J,H74K,H74L),
 C75E(H75J,H75K,H75L), C78E(H78J,H78K,H78L), C79E(H79J,H79K,H79L), C80E(H80J,
 H80K,H80L), C23F(H23D,H23E,H23F), C24F(H24D,H24E,H24F), C25F(H25D,H25E,H25F)
9.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C107(H107), C108(H108), C110(H110),
 C111(H111), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C201(H201), C202(H202), C203(H203), C205(H205), C207(H207), C208(H208),
 C210(H210), C211(H211), C216(H216), C217(H217), C218(H218), C219(H219),
 C220(H220), C301(H301), C302(H302), C303(H303), C305(H305), C307(H307),
 C308(H308), C310(H310), C311(H311), C316(H316), C317(H317), C318(H318),
 C319(H319), C320(H320), C10D(H10O), C11D(H11G), C12D(H12D), C24D(H24P),
 C25D(H25P), C26D(H26D), C17D(H17D), C18D(H18M), C19D(H19M), C31D(H31G),
 C32D(H32D), C33D(H33M), C2F(H2F), C3F(H3F), C4F(H4F)
9.d Fitted hexagon refined as free rotating group:
 C115(C116,C117,C118,C119,C120), C215(C216,C217,C218,C219,C220), C315(C316,
 C317,C318,C319,C320)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N101 N 0.3679(4) 0.51865(18) 0.70967(17) 0.118(2) Uani 1 1 d D U . . .
N102 N 0.2500(3) 0.67442(17) 0.87139(15) 0.0987(19) Uani 1 1 d D U . . .
H10M H 0.275030 0.651678 0.879195 0.118 Uiso 1 1 calc R U . . .
H10N H 0.212785 0.667908 0.873704 0.118 Uiso 1 1 calc R U . . .
C101 C 0.3253(5) 0.4951(3) 0.7191(3) 0.139(4) Uani 1 1 d D U . . .
C102 C 0.2725(5) 0.5028(3) 0.7463(3) 0.165(5) Uani 1 1 d D U . . .
H102 H 0.243624 0.485154 0.754062 0.198 Uiso 1 1 calc R U . . .
C103 C 0.2627(5) 0.5362(3) 0.7617(3) 0.152(4) Uani 1 1 d D U . . .
H103 H 0.225836 0.542165 0.779309 0.182 Uiso 1 1 calc R U . . .
C104 C 0.3046(5) 0.5607(3) 0.7523(2) 0.132(3) Uani 1 1 d D U . . .
C105 C 0.3576(4) 0.5499(2) 0.7261(2) 0.111(3) Uani 1 1 d D U . . .
H105 H 0.388463 0.566025 0.719634 0.133 Uiso 1 1 calc R U . . .
C106 C 0.2984(5) 0.5952(2) 0.7710(2) 0.112(3) Uani 1 1 d D U . . .
C107 C 0.2436(5) 0.6189(3) 0.7786(2) 0.126(3) Uani 1 1 d D U . . .
H107 H 0.210215 0.614121 0.770761 0.151 Uiso 1 1 calc R U . . .
C108 C 0.2343(5) 0.6500(3) 0.7975(2) 0.123(3) Uani 1 1 d D U . . .
H108 H 0.195051 0.666026 0.802727 0.148 Uiso 1 1 calc R U . . .
C109 C 0.2820(4) 0.6574(2) 0.8085(2) 0.109(3) Uani 1 1 d D U . . .
C110 C 0.3382(4) 0.6344(2) 0.8002(2) 0.109(3) Uani 1 1 d D U . . .
H110 H 0.371861 0.639326 0.807667 0.131 Uiso 1 1 calc R U . . .
C111 C 0.3462(5) 0.6032(2) 0.7806(2) 0.112(3) Uani 1 1 d D U . . .
H111 H 0.385564 0.587764 0.774127 0.135 Uiso 1 1 calc R U . . .
C112 C 0.2746(4) 0.6889(2) 0.83193(18) 0.094(2) Uani 1 1 d D U . . .
H11A H 0.314772 0.696467 0.829055 0.113 Uiso 1 1 calc R U . . .
H11B H 0.246763 0.713009 0.822803 0.113 Uiso 1 1 calc R U . . .
C113 C 0.2429(4) 0.7024(2) 0.8961(2) 0.106(3) Uani 1 1 d D U . . .
H11C H 0.215843 0.727400 0.887927 0.127 Uiso 1 1 calc R U . . .
H11D H 0.283252 0.709026 0.894636 0.127 Uiso 1 1 calc R U . . .
C114 C 0.2165(5) 0.6852(2) 0.9352(2) 0.115(3) Uani 1 1 d D U . . .
H11E H 0.242735 0.659521 0.942673 0.138 Uiso 1 1 calc R U . . .
H11F H 0.175663 0.679481 0.936511 0.138 Uiso 1 1 calc R U . . .
C115 C 0.2103(5) 0.7116(3) 0.9625(2) 0.149(4) Uani 1 1 d DG U . . .
C116 C 0.2596(4) 0.7127(4) 0.9769(3) 0.274(8) Uani 1 1 d DG U . . .
H116 H 0.298620 0.697856 0.968373 0.329 Uiso 1 1 calc R U . . .
C117 C 0.2518(5) 0.7356(4) 1.0038(3) 0.320(9) Uani 1 1 d DG U . . .
H117 H 0.285439 0.736331 1.013665 0.384 Uiso 1 1 calc R U . . .
C118 C 0.1946(7) 0.7574(3) 1.0164(3) 0.317(10) Uani 1 1 d DG U . . .
H118 H 0.189283 0.772978 1.034738 0.380 Uiso 1 1 calc R U . . .
C119 C 0.1453(5) 0.7563(3) 1.0020(3) 0.337(10) Uani 1 1 d DG U . . .
H119 H 0.106308 0.771149 1.010520 0.404 Uiso 1 1 calc R U . . .
C120 C 0.1532(4) 0.7334(4) 0.9751(3) 0.276(8) Uani 1 1 d DG U . . .
H120 H 0.119488 0.732674 0.965228 0.332 Uiso 1 1 calc R U . . .
N201 N 0.6543(3) 0.63807(17) 0.57700(17) 0.0968(18) Uani 1 1 d D U . . .
N202 N 0.8441(3) 0.84385(15) 0.51108(18) 0.0877(17) Uani 1 1 d D U . . .
H20M H 0.846155 0.838396 0.535461 0.105 Uiso 1 1 calc R U . . .
H20N H 0.804494 0.853958 0.509796 0.105 Uiso 1 1 calc R U . . .
C201 C 0.6579(5) 0.6211(2) 0.6123(2) 0.122(3) Uani 1 1 d D U . . .
H201 H 0.633947 0.601074 0.625093 0.146 Uiso 1 1 calc R U . . .
C202 C 0.6953(5) 0.6315(3) 0.6307(3) 0.141(4) Uani 1 1 d D U . . .
H202 H 0.697371 0.618806 0.655483 0.170 Uiso 1 1 calc R U . . .
C203 C 0.7293(5) 0.6611(3) 0.6119(3) 0.135(3) Uani 1 1 d D U . . .
H203 H 0.754726 0.668861 0.624150 0.162 Uiso 1 1 calc R U . . .
C204 C 0.7273(4) 0.6793(2) 0.5762(2) 0.098(2) Uani 1 1 d D U . . .
C205 C 0.6885(4) 0.6666(2) 0.5603(2) 0.092(2) Uani 1 1 d D U . . .
H205 H 0.685911 0.679261 0.535545 0.110 Uiso 1 1 calc R U . . .
C206 C 0.7627(4) 0.7117(2) 0.5556(3) 0.102(2) Uani 1 1 d D U . . .
C207 C 0.8178(4) 0.7128(3) 0.5614(3) 0.147(4) Uani 1 1 d D U . . .
H207 H 0.834959 0.692064 0.578903 0.176 Uiso 1 1 calc R U . . .
C208 C 0.8502(4) 0.7434(2) 0.5426(3) 0.142(4) Uani 1 1 d D U . . .
H208 H 0.889289 0.742942 0.546824 0.171 Uiso 1 1 calc R U . . .
C209 C 0.8263(4) 0.7741(2) 0.5180(3) 0.107(3) Uani 1 1 d D U . . .
C210 C 0.7711(4) 0.7728(2) 0.5107(2) 0.098(2) Uani 1 1 d D U . . .
H210 H 0.754570 0.792977 0.492637 0.117 Uiso 1 1 calc R U . . .
C211 C 0.7397(4) 0.7415(2) 0.5303(2) 0.093(2) Uani 1 1 d D U . . .
H211 H 0.701162 0.741211 0.525703 0.111 Uiso 1 1 calc R U . . .
C212 C 0.8631(4) 0.8065(2) 0.4962(3) 0.120(3) Uani 1 1 d D U . . .
H21A H 0.906816 0.796327 0.496442 0.144 Uiso 1 1 calc R U . . .
H21B H 0.859029 0.812328 0.470045 0.144 Uiso 1 1 calc R U . . .
C213 C 0.8827(3) 0.87429(18) 0.4904(2) 0.090(2) Uani 1 1 d D U . . .
H21C H 0.924406 0.865286 0.495145 0.108 Uiso 1 1 calc R U . . .
H21D H 0.885719 0.877330 0.463392 0.108 Uiso 1 1 calc R U . . .
C214 C 0.8567(4) 0.9132(2) 0.5020(2) 0.103(2) Uani 1 1 d D U . . .
H21E H 0.854622 0.910096 0.528938 0.124 Uiso 1 1 calc R U . . .
H21F H 0.814460 0.921594 0.498027 0.124 Uiso 1 1 calc R U . . .
C215 C 0.8940(3) 0.94522(15) 0.48070(16) 0.099(2) Uani 1 1 d DG U . . .
C216 C 0.9493(3) 0.94669(17) 0.48836(17) 0.124(3) Uani 1 1 d DG U . . .
H216 H 0.965326 0.926710 0.506788 0.149 Uiso 1 1 calc R U . . .
C217 C 0.9812(3) 0.9774(2) 0.4691(2) 0.149(4) Uani 1 1 d DG U . . .
H217 H 1.019016 0.978417 0.474302 0.179 Uiso 1 1 calc R U . . .
C218 C 0.9578(3) 1.00665(18) 0.4421(2) 0.164(4) Uani 1 1 d DG U . . .
H218 H 0.979595 1.027638 0.428921 0.197 Uiso 1 1 calc R U . . .
C219 C 0.9025(3) 1.00517(17) 0.43445(18) 0.157(4) Uani 1 1 d DG U . . .
H219 H 0.886484 1.025151 0.416026 0.189 Uiso 1 1 calc R U . . .
C220 C 0.8706(2) 0.97445(18) 0.45375(19) 0.134(3) Uani 1 1 d DG U . . .
H220 H 0.832792 0.973444 0.448511 0.161 Uiso 1 1 calc R U . . .
N301 N 0.5909(3) 0.69695(14) 0.36476(15) 0.0824(16) Uani 1 1 d D U . . .
N302 N 0.5663(5) 0.8509(2) 0.14458(17) 0.175(4) Uani 1 1 d D U . . .
H30M H 0.577092 0.869157 0.154260 0.210 Uiso 1 1 calc R U . . .
H30N H 0.525263 0.852056 0.153047 0.210 Uiso 1 1 calc R U . . .
C301 C 0.5789(4) 0.72209(19) 0.3888(2) 0.103(3) Uani 1 1 d D U . . .
H301 H 0.577217 0.711511 0.414425 0.123 Uiso 1 1 calc R U . . .
C302 C 0.5690(5) 0.7626(2) 0.3769(2) 0.123(3) Uani 1 1 d D U . . .
H302 H 0.561083 0.780125 0.394015 0.148 Uiso 1 1 calc R U . . .
C303 C 0.5709(5) 0.7775(2) 0.3396(2) 0.118(3) Uani 1 1 d D U . . .
H303 H 0.563818 0.805533 0.331255 0.142 Uiso 1 1 calc R U . . .
C304 C 0.5825(4) 0.75356(18) 0.31455(18) 0.089(2) Uani 1 1 d D U . . .
C305 C 0.5929(4) 0.71257(19) 0.32902(19) 0.088(2) Uani 1 1 d D U . . .
H305 H 0.602041 0.694717 0.312128 0.106 Uiso 1 1 calc R U . . .
C306 C 0.5863(4) 0.7698(2) 0.27457(19) 0.097(2) Uani 1 1 d D U . . .
C307 C 0.5545(7) 0.8052(3) 0.2647(3) 0.186(5) Uani 1 1 d D U . . .
H307 H 0.533059 0.820493 0.283209 0.223 Uiso 1 1 calc R U . . .
C308 C 0.5515(8) 0.8205(3) 0.2280(3) 0.213(6) Uani 1 1 d D U . . .
H308 H 0.523978 0.844469 0.222115 0.256 Uiso 1 1 calc R U . . .
C309 C 0.5883(5) 0.8014(2) 0.1996(2) 0.126(3) Uani 1 1 d D U . . .
C310 C 0.6149(6) 0.7656(3) 0.2102(2) 0.176(5) Uani 1 1 d D U . . .
H310 H 0.633538 0.749164 0.192152 0.212 Uiso 1 1 calc R U . . .
C311 C 0.6171(6) 0.7502(3) 0.2473(2) 0.175(5) Uani 1 1 d D U . . .
H311 H 0.641510 0.724930 0.253341 0.210 Uiso 1 1 calc R U . . .
C312 C 0.5941(7) 0.8140(3) 0.1594(2) 0.191(6) Uani 1 1 d D U . . .
H31A H 0.638273 0.811763 0.147952 0.229 Uiso 1 1 calc R U . . .
H31B H 0.578818 0.794108 0.150919 0.229 Uiso 1 1 calc R U . . .
C313 C 0.5778(5) 0.8644(3) 0.1038(2) 0.137(4) Uani 1 1 d D U . . .
H31C H 0.599720 0.887341 0.096764 0.164 Uiso 1 1 calc R U . . .
H31D H 0.604182 0.842563 0.091594 0.164 Uiso 1 1 calc R U . . .
C314 C 0.5231(6) 0.8756(4) 0.0914(3) 0.162(4) Uani 1 1 d D U . . .
H31E H 0.495133 0.895899 0.105000 0.195 Uiso 1 1 calc R U . . .
H31F H 0.502830 0.852140 0.096240 0.195 Uiso 1 1 calc R U . . .
C315 C 0.5365(5) 0.8927(3) 0.04968(15) 0.168(4) Uani 1 1 d DG U . . .
C316 C 0.5290(5) 0.9337(2) 0.0366(2) 0.241(7) Uani 1 1 d DG U . . .
H316 H 0.518354 0.951459 0.053702 0.289 Uiso 1 1 calc R U . . .
C317 C 0.5371(5) 0.94864(19) -0.0014(2) 0.271(8) Uani 1 1 d DG U . . .
H317 H 0.532026 0.976631 -0.010264 0.326 Uiso 1 1 calc DR U . . .
C318 C 0.5527(4) 0.9226(3) -0.02632(16) 0.222(6) Uani 1 1 d DG U . . .
H318 H 0.558262 0.932849 -0.052287 0.267 Uiso 1 1 calc R U . . .
C319 C 0.5602(5) 0.8817(2) -0.01328(18) 0.201(6) Uani 1 1 d DG U . . .
H319 H 0.570827 0.863892 -0.030343 0.242 Uiso 1 1 calc R U . . .
C320 C 0.5521(4) 0.86671(19) 0.0247(2) 0.180(5) Uani 1 1 d DG U . . .
H320 H 0.557155 0.838719 0.033624 0.216 Uiso 1 1 calc R U . . .
Cr1A Cr 0.26005(8) 0.81649(4) 0.80657(5) 0.1308(6) Uani 0.875 1 d . U P . .
Cr2A Cr 0.39656(9) 0.76799(5) 0.82477(7) 0.1574(8) Uani 0.875 1 d . U P . .
Cr3A Cr 0.45079(9) 0.67266(6) 0.86066(7) 0.1542(7) Uani 0.875 1 d . U P . .
Cr4A Cr 0.38812(9) 0.59071(4) 0.90589(5) 0.1242(6) Uani 0.875 1 d . U P . .
Cr5A Cr 0.24764(9) 0.56335(4) 0.92190(5) 0.1245(6) Uani 0.875 1 d . U P . .
Cr6A Cr 0.10872(9) 0.61267(5) 0.90581(5) 0.1309(6) Uani 0.875 1 d . U P . .
Cr7A Cr 0.05950(8) 0.71013(5) 0.87224(5) 0.1226(5) Uani 0.875 1 d . U P . .
Cr8A Cr 0.12487(9) 0.78680(4) 0.81776(5) 0.1298(6) Uani 0.875 1 d . U P . .
Ni1A Ni 0.26005(8) 0.81649(4) 0.80657(5) 0.1308(6) Uani 0.125 1 d . U P . .
Ni2A Ni 0.39656(9) 0.76799(5) 0.82477(7) 0.1574(8) Uani 0.125 1 d . U P . .
Ni3A Ni 0.45079(9) 0.67266(6) 0.86066(7) 0.1542(7) Uani 0.125 1 d . U P . .
Ni4A Ni 0.38812(9) 0.59071(4) 0.90589(5) 0.1242(6) Uani 0.125 1 d . U P . .
Ni5A Ni 0.24764(9) 0.56335(4) 0.92190(5) 0.1245(6) Uani 0.125 1 d . U P . .
Ni6A Ni 0.10872(9) 0.61267(5) 0.90581(5) 0.1309(6) Uani 0.125 1 d . U P . .
Ni7A Ni 0.05950(8) 0.71013(5) 0.87224(5) 0.1226(5) Uani 0.125 1 d . U P . .
Ni8A Ni 0.12487(9) 0.78680(4) 0.81776(5) 0.1298(6) Uani 0.125 1 d . U P . .
F1A F 0.3205(2) 0.76967(12) 0.81185(13) 0.1162(14) Uani 1 1 d . U . . .
F2A F 0.3873(2) 0.71852(14) 0.85884(16) 0.1346(17) Uani 1 1 d . U . . .
F3A F 0.3917(2) 0.63867(14) 0.86796(14) 0.1250(16) Uani 1 1 d . U . . .
F4A F 0.3007(2) 0.60371(12) 0.91319(12) 0.1072(13) Uani 1 1 d . U . . .
F5A F 0.1984(3) 0.60226(12) 0.89081(13) 0.1205(15) Uani 1 1 d . U . . .
F6A F 0.1162(2) 0.66996(13) 0.89418(13) 0.1147(14) Uani 1 1 d . U . . .
F7A F 0.1285(2) 0.73103(13) 0.83842(14) 0.1173(14) Uani 1 1 d . U . . .
F8A F 0.1980(2) 0.78580(12) 0.83429(13) 0.1128(14) Uani 1 1 d . U . . .
O1A O 0.3228(4) 0.8479(2) 0.7757(2) 0.166(3) Uani 1 1 d D U . . .
O2A O 0.4077(4) 0.8170(2) 0.7920(3) 0.183(3) Uani 1 1 d D U . . .
C1A C 0.3791(5) 0.8422(3) 0.7713(3) 0.168(5) Uani 1 1 d D U . . .
C2A C 0.4132(6) 0.8719(3) 0.7413(3) 0.188(5) Uani 1 1 d D U . . .
C3A C 0.3832(8) 0.9124(3) 0.7433(4) 0.298(10) Uani 1 1 d D U . . .
H3AA H 0.382076 0.918017 0.767610 0.448 Uiso 1 1 calc R U . . .
H3AB H 0.405718 0.930752 0.723620 0.448 Uiso 1 1 calc R U . . .
H3AC H 0.341329 0.915897 0.739912 0.448 Uiso 1 1 calc R U . . .
C4A C 0.4151(7) 0.8629(4) 0.7042(3) 0.230(7) Uani 1 1 d D U . . .
H4AA H 0.435492 0.835353 0.703025 0.345 Uiso 1 1 calc R U . . .
H4AB H 0.373296 0.866338 0.700742 0.345 Uiso 1 1 calc R U . . .
H4AC H 0.437685 0.881193 0.684450 0.345 Uiso 1 1 calc R U . . .
C5A C 0.4792(7) 0.8649(5) 0.7454(5) 0.343(11) Uani 1 1 d D U . . .
H5AA H 0.498081 0.837164 0.743958 0.514 Uiso 1 1 calc R U . . .
H5AB H 0.502058 0.882817 0.725425 0.514 Uiso 1 1 calc R U . . .
H5AC H 0.479868 0.870319 0.769560 0.514 Uiso 1 1 calc R U . . .
O3A O 0.2679(3) 0.83041(19) 0.8517(2) 0.130(2) Uani 1 1 d D U . . .
O4A O 0.3561(4) 0.7971(2) 0.8643(3) 0.178(3) Uani 1 1 d D U . . .
C6A C 0.3080(5) 0.8210(3) 0.8700(3) 0.132(3) Uani 1 1 d D U . . .
C7A C 0.3043(6) 0.8435(4) 0.9018(3) 0.200(5) Uani 1 1 d D U . . .
C8A C 0.3313(10) 0.8145(6) 0.9324(4) 0.362(12) Uani 1 1 d D U . . .
H8AA H 0.374202 0.804112 0.922330 0.543 Uiso 1 1 calc R U . . .
H8AB H 0.328922 0.828364 0.952587 0.543 Uiso 1 1 calc R U . . .
H8AC H 0.308384 0.792423 0.942032 0.543 Uiso 1 1 calc R U . . .
C9A C 0.2392(6) 0.8613(5) 0.9140(4) 0.253(8) Uani 1 1 d D U . . .
H9AA H 0.215253 0.839941 0.925804 0.379 Uiso 1 1 calc R U . . .
H9AB H 0.235694 0.878388 0.931793 0.379 Uiso 1 1 calc R U . . .
H9AC H 0.223741 0.877218 0.892305 0.379 Uiso 1 1 calc R U . . .
C10A C 0.3438(8) 0.8744(5) 0.8834(5) 0.335(11) Uani 1 1 d D U . . .
H10D H 0.386172 0.861257 0.875945 0.502 Uiso 1 1 calc R U . . .
H10E H 0.329577 0.890489 0.861412 0.502 Uiso 1 1 calc R U . . .
H10F H 0.341530 0.891659 0.900901 0.502 Uiso 1 1 calc R U . . .
O5A O 0.4728(4) 0.7674(3) 0.8395(4) 0.240(4) Uani 1 1 d D U . . .
O6A O 0.5125(4) 0.7046(3) 0.8524(4) 0.221(4) Uani 1 1 d D U . . .
C11A C 0.5136(6) 0.7403(4) 0.8490(6) 0.248(7) Uani 1 1 d D U . . .
C12A C 0.5704(7) 0.7518(5) 0.8557(6) 0.301(10) Uani 1 1 d D U . . .
C13A C 0.5530(11) 0.7855(8) 0.8766(9) 0.479(17) Uani 1 1 d D U . . .
H13D H 0.528777 0.808201 0.863316 0.718 Uiso 1 1 calc R U . . .
H13E H 0.528838 0.776843 0.901568 0.718 Uiso 1 1 calc R U . . .
H13F H 0.590083 0.793376 0.878772 0.718 Uiso 1 1 calc R U . . .
C14A C 0.6050(10) 0.7661(9) 0.8168(6) 0.488(17) Uani 1 1 d D U . . .
H14D H 0.579098 0.788473 0.804250 0.731 Uiso 1 1 calc R U . . .
H14E H 0.642002 0.774744 0.818018 0.731 Uiso 1 1 calc R U . . .
H14F H 0.616404 0.744243 0.802786 0.731 Uiso 1 1 calc R U . . .
C15A C 0.6065(9) 0.7182(6) 0.8761(8) 0.426(15) Uani 1 1 d D U . . .
H15D H 0.618248 0.695868 0.862686 0.639 Uiso 1 1 calc R U . . .
H15E H 0.643378 0.726358 0.878213 0.639 Uiso 1 1 calc R U . . .
H15F H 0.582133 0.709825 0.901009 0.639 Uiso 1 1 calc R U . . .
O7A O 0.4410(4) 0.7399(2) 0.7842(2) 0.189(3) Uani 1 1 d D U . . .
O8A O 0.4629(4) 0.6768(2) 0.8075(2) 0.168(3) Uani 1 1 d D U . . .
C16A C 0.4635(5) 0.7043(3) 0.7806(3) 0.176(5) Uani 1 1 d D U . . .
C17A C 0.4951(6) 0.6967(3) 0.7412(3) 0.211(6) Uani 1 1 d D U . . .
C18A C 0.4882(6) 0.7344(3) 0.7124(3) 0.221(7) Uani 1 1 d D U . . .
H18D H 0.504201 0.755070 0.718760 0.331 Uiso 1 1 calc R U . . .
H18E H 0.511010 0.729055 0.687873 0.331 Uiso 1 1 calc R U . . .
H18F H 0.444855 0.743603 0.712000 0.331 Uiso 1 1 calc R U . . .
C19A C 0.5623(6) 0.6828(6) 0.7404(5) 0.358(12) Uani 1 1 d D U . . .
H19D H 0.578808 0.703388 0.746492 0.536 Uiso 1 1 calc R U . . .
H19E H 0.567947 0.658101 0.758682 0.536 Uiso 1 1 calc R U . . .
H19F H 0.583919 0.677865 0.715500 0.536 Uiso 1 1 calc R U . . .
C20A C 0.4707(9) 0.6647(4) 0.7318(4) 0.322(11) Uani 1 1 d D U . . .
H20D H 0.426999 0.673435 0.732190 0.484 Uiso 1 1 calc R U . . .
H20E H 0.492556 0.659877 0.706902 0.484 Uiso 1 1 calc R U . . .
H20F H 0.476584 0.640113 0.750085 0.484 Uiso 1 1 calc R U . . .
O9A O 0.5159(4) 0.6267(3) 0.8596(3) 0.203(4) Uani 1 1 d D U . . .
O10A O 0.4761(4) 0.5766(2) 0.8970(2) 0.152(3) Uani 1 1 d D U . . .
C21A C 0.5191(5) 0.5909(4) 0.8754(4) 0.167(5) Uani 1 1 d D U . . .
C22A C 0.5821(6) 0.5639(4) 0.8683(4) 0.223(6) Uani 1 1 d D U . . .
C23A C 0.6252(6) 0.5828(5) 0.8796(5) 0.291(9) Uani 1 1 d D U . . .
H23G H 0.625580 0.609973 0.865254 0.436 Uiso 1 1 calc R U . . .
H23H H 0.611737 0.583646 0.906191 0.436 Uiso 1 1 calc R U . . .
H23I H 0.666391 0.567069 0.874697 0.436 Uiso 1 1 calc R U . . .
C24A C 0.6005(7) 0.5648(5) 0.8262(4) 0.291(10) Uani 1 1 d D U . . .
H24G H 0.572171 0.552425 0.818943 0.437 Uiso 1 1 calc R U . . .
H24H H 0.598951 0.592517 0.812948 0.437 Uiso 1 1 calc R U . . .
H24I H 0.642109 0.550038 0.819812 0.437 Uiso 1 1 calc R U . . .
C25A C 0.5791(7) 0.5220(4) 0.8892(4) 0.258(8) Uani 1 1 d D U . . .
H25G H 0.550431 0.510948 0.880916 0.386 Uiso 1 1 calc R U . . .
H25H H 0.619768 0.505608 0.884428 0.386 Uiso 1 1 calc R U . . .
H25I H 0.565114 0.522185 0.915921 0.386 Uiso 1 1 calc R U . . .
O11A O 0.4401(4) 0.6683(3) 0.9144(2) 0.163(3) Uani 1 1 d D U . . .
O12A O 0.3884(3) 0.62213(19) 0.94310(18) 0.133(2) Uani 1 1 d D U . . .
C26A C 0.4170(5) 0.6474(3) 0.9432(3) 0.142(3) Uani 1 1 d D U . . .
C27A C 0.4300(7) 0.6496(3) 0.9806(3) 0.182(5) Uani 1 1 d D U . . .
C28A C 0.4323(7) 0.6927(3) 0.9794(4) 0.210(6) Uani 1 1 d D U . . .
H28D H 0.392050 0.708979 0.978089 0.315 Uiso 1 1 calc R U . . .
H28E H 0.443667 0.694986 1.001995 0.315 Uiso 1 1 calc R U . . .
H28F H 0.462691 0.702164 0.957519 0.315 Uiso 1 1 calc R U . . .
C29A C 0.3798(9) 0.6349(5) 1.0115(4) 0.307(10) Uani 1 1 d D U . . .
H29D H 0.341036 0.652929 1.009497 0.460 Uiso 1 1 calc R U . . .
H29E H 0.376341 0.608031 1.009561 0.460 Uiso 1 1 calc R U . . .
H29F H 0.389059 0.634030 1.035479 0.460 Uiso 1 1 calc R U . . .
C30A C 0.4893(8) 0.6230(5) 0.9827(5) 0.311(10) Uani 1 1 d D U . . .
H30D H 0.521318 0.633187 0.962248 0.467 Uiso 1 1 calc R U . . .
H30E H 0.499250 0.622066 1.006510 0.467 Uiso 1 1 calc R U . . .
H30F H 0.486531 0.596067 0.980592 0.467 Uiso 1 1 calc R U . . .
O13A O 0.3848(4) 0.5453(2) 0.9464(2) 0.149(3) Uani 1 1 d D U . . .
O14A O 0.2977(4) 0.52394(19) 0.9540(2) 0.141(2) Uani 1 1 d D U . . .
C31A C 0.3472(5) 0.5228(3) 0.9622(3) 0.138(3) Uani 1 1 d D U . . .
C32A C 0.3595(6) 0.4927(3) 0.9972(3) 0.174(4) Uani 1 1 d D U . . .
C33A C 0.3309(6) 0.5132(3) 1.0301(3) 0.194(6) Uani 1 1 d D U . . .
H33D H 0.349093 0.536884 1.027011 0.291 Uiso 1 1 calc R U . . .
H33E H 0.286795 0.521090 1.031767 0.291 Uiso 1 1 calc R U . . .
H33F H 0.338280 0.494767 1.053002 0.291 Uiso 1 1 calc R U . . .
C34A C 0.4277(6) 0.4799(5) 0.9928(4) 0.280(9) Uani 1 1 d D U . . .
H34D H 0.446659 0.503202 0.989946 0.419 Uiso 1 1 calc R U . . .
H34E H 0.436366 0.460510 1.014863 0.419 Uiso 1 1 calc R U . . .
H34F H 0.444325 0.467599 0.970695 0.419 Uiso 1 1 calc R U . . .
C35A C 0.3327(10) 0.4569(4) 1.0014(4) 0.306(10) Uani 1 1 d D U . . .
H35D H 0.288296 0.464415 1.004289 0.459 Uiso 1 1 calc R U . . .
H35E H 0.349992 0.444749 0.979223 0.459 Uiso 1 1 calc R U . . .
H35F H 0.342032 0.437661 1.023391 0.459 Uiso 1 1 calc R U . . .
O15A O 0.3925(3) 0.55674(19) 0.87103(19) 0.145(2) Uani 1 1 d D U . . .
O16A O 0.3001(4) 0.54082(18) 0.8784(2) 0.142(2) Uani 1 1 d D U . . .
C36A C 0.3577(5) 0.5355(3) 0.8673(3) 0.132(3) Uani 1 1 d D U . . .
C37A C 0.3878(6) 0.4968(3) 0.8518(3) 0.176(5) Uani 1 1 d D U . . .
C38A C 0.4049(8) 0.4673(3) 0.8843(3) 0.267(9) Uani 1 1 d D U . . .
H38D H 0.433043 0.477342 0.894032 0.400 Uiso 1 1 calc R U . . .
H38E H 0.368069 0.463376 0.903778 0.400 Uiso 1 1 calc R U . . .
H38F H 0.424887 0.441897 0.876581 0.400 Uiso 1 1 calc R U . . .
C39A C 0.4436(6) 0.5047(3) 0.8217(4) 0.238(7) Uani 1 1 d D U . . .
H39D H 0.431172 0.524192 0.800585 0.357 Uiso 1 1 calc R U . . .
H39E H 0.470934 0.515370 0.831474 0.357 Uiso 1 1 calc R U . . .
H39F H 0.465046 0.479803 0.813345 0.357 Uiso 1 1 calc R U . . .
C40A C 0.3447(6) 0.4838(3) 0.8352(3) 0.221(6) Uani 1 1 d D U . . .
H40D H 0.334950 0.504206 0.813960 0.332 Uiso 1 1 calc R U . . .
H40E H 0.363810 0.458569 0.826764 0.332 Uiso 1 1 calc R U . . .
H40F H 0.306992 0.480049 0.853961 0.332 Uiso 1 1 calc R U . . .
O17A O 0.1936(4) 0.52343(18) 0.9297(2) 0.157(3) Uani 1 1 d D U . . .
O18A O 0.1040(4) 0.5564(2) 0.9165(2) 0.168(3) Uani 1 1 d D U . . .
C41A C 0.1414(6) 0.5254(3) 0.9243(4) 0.170(4) Uani 1 1 d D U . . .
C42A C 0.1136(7) 0.4861(3) 0.9360(5) 0.242(7) Uani 1 1 d D U . . .
C43A C 0.1669(7) 0.4535(3) 0.9294(6) 0.316(10) Uani 1 1 d D U . . .
H43D H 0.196232 0.454050 0.943907 0.473 Uiso 1 1 calc R U . . .
H43E H 0.152898 0.427745 0.937042 0.473 Uiso 1 1 calc R U . . .
H43F H 0.186588 0.457394 0.902870 0.473 Uiso 1 1 calc R U . . .
C44A C 0.0652(8) 0.4889(5) 0.9156(5) 0.292(9) Uani 1 1 d D U . . .
H44D H 0.032238 0.511000 0.921701 0.438 Uiso 1 1 calc R U . . .
H44E H 0.082574 0.493523 0.888794 0.438 Uiso 1 1 calc R U . . .
H44F H 0.048884 0.463874 0.922965 0.438 Uiso 1 1 calc R U . . .
C45A C 0.0814(10) 0.4820(5) 0.9767(5) 0.376(12) Uani 1 1 d D U . . .
H45D H 0.111019 0.480008 0.991807 0.564 Uiso 1 1 calc R U . . .
H45E H 0.049560 0.505427 0.980261 0.564 Uiso 1 1 calc R U . . .
H45F H 0.062705 0.457920 0.984282 0.564 Uiso 1 1 calc R U . . .
O19A O 0.1992(4) 0.5829(2) 0.96769(19) 0.137(2) Uani 1 1 d D U . . .
O20A O 0.1072(3) 0.6123(2) 0.95805(19) 0.143(2) Uani 1 1 d D U . . .
C46A C 0.1454(5) 0.5985(3) 0.9778(2) 0.126(3) Uani 1 1 d D U . . .
C47A C 0.1209(6) 0.5986(4) 1.0198(3) 0.196(5) Uani 1 1 d D U . . .
C48A C 0.1718(6) 0.6027(5) 1.0359(3) 0.239(7) Uani 1 1 d D U . . .
H48D H 0.206058 0.580859 1.031200 0.359 Uiso 1 1 calc R U . . .
H48E H 0.185210 0.628277 1.024241 0.359 Uiso 1 1 calc R U . . .
H48F H 0.157292 0.601543 1.062785 0.359 Uiso 1 1 calc R U . . .
C49A C 0.1025(11) 0.5576(5) 1.0373(4) 0.364(12) Uani 1 1 d D U . . .
H49D H 0.138769 0.536793 1.034135 0.547 Uiso 1 1 calc R U . . .
H49E H 0.084414 0.556642 1.063840 0.547 Uiso 1 1 calc R U . . .
H49F H 0.072577 0.553238 1.024961 0.547 Uiso 1 1 calc R U . . .
C50A C 0.0664(8) 0.6293(6) 1.0247(4) 0.392(15) Uani 1 1 d D U . . .
H50D H 0.035908 0.624057 1.013311 0.588 Uiso 1 1 calc R U . . .
H50E H 0.049331 0.628789 1.051332 0.588 Uiso 1 1 calc R U . . .
H50F H 0.077249 0.655524 1.012787 0.588 Uiso 1 1 calc R U . . .
O21A O 0.0170(3) 0.6246(2) 0.9193(2) 0.148(2) Uani 1 1 d D U . . .
O22A O -0.0096(3) 0.6910(2) 0.9075(2) 0.153(3) Uani 1 1 d D U . . .
C51A C -0.0199(5) 0.6558(3) 0.9215(3) 0.157(4) Uani 1 1 d D U . . .
C52A C -0.0868(5) 0.6542(4) 0.9442(4) 0.204(6) Uani 1 1 d D U . . .
C53A C -0.0880(7) 0.6208(5) 0.9750(5) 0.373(14) Uani 1 1 d D U . . .
H53D H -0.063699 0.623767 0.991609 0.560 Uiso 1 1 calc R U . . .
H53E H -0.130279 0.619907 0.988688 0.560 Uiso 1 1 calc R U . . .
H53F H -0.070782 0.595945 0.965446 0.560 Uiso 1 1 calc R U . . .
C54A C -0.1127(8) 0.6928(5) 0.9595(6) 0.338(11) Uani 1 1 d D U . . .
H54D H -0.112096 0.715659 0.938832 0.507 Uiso 1 1 calc R U . . .
H54E H -0.154879 0.692093 0.973574 0.507 Uiso 1 1 calc R U . . .
H54F H -0.087755 0.695403 0.975971 0.507 Uiso 1 1 calc R U . . .
C55A C -0.1223(7) 0.6540(8) 0.9159(5) 0.358(12) Uani 1 1 d D U . . .
H55D H -0.118467 0.677854 0.896327 0.538 Uiso 1 1 calc R U . . .
H55E H -0.105948 0.630113 0.904798 0.538 Uiso 1 1 calc R U . . .
H55F H -0.165444 0.654075 0.928041 0.538 Uiso 1 1 calc R U . . .
O23A O 0.1013(4) 0.61507(19) 0.85353(19) 0.140(2) Uani 1 1 d D U . . .
O24A O 0.0571(3) 0.67742(19) 0.83760(19) 0.136(2) Uani 1 1 d D U . . .
C56A C 0.0716(5) 0.6418(3) 0.8334(3) 0.140(3) Uani 1 1 d D U . . .
C57A C 0.0485(6) 0.6323(3) 0.8029(3) 0.167(4) Uani 1 1 d D U . . .
C58A C 0.0751(6) 0.5894(3) 0.7995(4) 0.189(5) Uani 1 1 d D U . . .
H58D H 0.063345 0.571987 0.823545 0.284 Uiso 1 1 calc R U . . .
H58E H 0.059336 0.582162 0.780707 0.284 Uiso 1 1 calc R U . . .
H58F H 0.119722 0.586290 0.792049 0.284 Uiso 1 1 calc R U . . .
C59A C -0.0210(5) 0.6382(4) 0.8160(4) 0.202(5) Uani 1 1 d D U . . .
H59D H -0.032075 0.619565 0.839345 0.304 Uiso 1 1 calc R U . . .
H59E H -0.036625 0.665617 0.819905 0.304 Uiso 1 1 calc R U . . .
H59F H -0.038872 0.633076 0.797019 0.304 Uiso 1 1 calc R U . . .
C60A C 0.0644(6) 0.6610(4) 0.7671(3) 0.187(5) Uani 1 1 d D U . . .
H60D H 0.046163 0.688264 0.770838 0.281 Uiso 1 1 calc R U . . .
H60E H 0.108944 0.658827 0.759237 0.281 Uiso 1 1 calc R U . . .
H60F H 0.048557 0.654700 0.747894 0.281 Uiso 1 1 calc R U . . .
O25A O -0.0013(3) 0.7511(2) 0.8495(2) 0.147(2) Uani 1 1 d D U . . .
O26A O 0.0518(4) 0.7886(2) 0.8000(2) 0.159(3) Uani 1 1 d D U . . .
C61A C 0.0042(5) 0.7764(3) 0.8194(3) 0.169(4) Uani 1 1 d D U . . .
C62A C -0.0548(6) 0.7941(4) 0.8049(4) 0.205(6) Uani 1 1 d D U . . .
C63A C -0.1086(7) 0.7908(7) 0.8375(5) 0.376(13) Uani 1 1 d D U . . .
H63D H -0.109140 0.762668 0.848848 0.564 Uiso 1 1 calc R U . . .
H63E H -0.105071 0.805205 0.855998 0.564 Uiso 1 1 calc R U . . .
H63F H -0.146532 0.802459 0.828950 0.564 Uiso 1 1 calc R U . . .
C64A C -0.0562(9) 0.7681(4) 0.7781(5) 0.302(10) Uani 1 1 d D U . . .
H64D H -0.057782 0.740615 0.791521 0.453 Uiso 1 1 calc R U . . .
H64E H -0.092480 0.778360 0.767429 0.453 Uiso 1 1 calc R U . . .
H64F H -0.019381 0.768481 0.758061 0.453 Uiso 1 1 calc R U . . .
C65A C -0.0524(7) 0.8365(3) 0.7870(4) 0.223(7) Uani 1 1 d D U . . .
H65D H -0.017124 0.837828 0.765962 0.334 Uiso 1 1 calc R U . . .
H65E H -0.089993 0.848401 0.778114 0.334 Uiso 1 1 calc R U . . .
H65F H -0.048532 0.851148 0.805163 0.334 Uiso 1 1 calc R U . . .
O27A O 0.0584(3) 0.74683(18) 0.90533(18) 0.128(2) Uani 1 1 d D U . . .
O28A O 0.0763(3) 0.80243(18) 0.86364(19) 0.132(2) Uani 1 1 d D U . . .
C66A C 0.0577(5) 0.7841(3) 0.8956(3) 0.129(3) Uani 1 1 d D U . . .
C67A C 0.0240(5) 0.8098(3) 0.9253(3) 0.164(4) Uani 1 1 d D U . . .
C68A C -0.0259(6) 0.8397(4) 0.9090(4) 0.231(7) Uani 1 1 d D U . . .
H68D H -0.007426 0.855564 0.885460 0.347 Uiso 1 1 calc R U . . .
H68E H -0.054697 0.825428 0.904537 0.347 Uiso 1 1 calc R U . . .
H68F H -0.047791 0.857446 0.926566 0.347 Uiso 1 1 calc R U . . .
C69A C 0.0676(6) 0.8339(4) 0.9300(4) 0.205(6) Uani 1 1 d D U . . .
H69D H 0.083091 0.850230 0.906047 0.308 Uiso 1 1 calc R U . . .
H69E H 0.046096 0.851208 0.947999 0.308 Uiso 1 1 calc R U . . .
H69F H 0.101886 0.815761 0.939197 0.308 Uiso 1 1 calc R U . . .
C70A C -0.0005(7) 0.7845(4) 0.9611(3) 0.228(7) Uani 1 1 d D U . . .
H70D H -0.028579 0.769259 0.957269 0.342 Uiso 1 1 calc R U . . .
H70E H 0.033314 0.766096 0.970467 0.342 Uiso 1 1 calc R U . . .
H70F H -0.022476 0.801543 0.979269 0.342 Uiso 1 1 calc R U . . .
O29A O 0.1170(3) 0.84374(17) 0.7957(2) 0.139(2) Uani 1 1 d D U . . .
O30A O 0.1997(4) 0.86526(18) 0.8012(3) 0.165(3) Uani 1 1 d D U . . .
C71A C 0.1481(5) 0.8701(3) 0.7930(4) 0.150(4) Uani 1 1 d D U . . .
C72A C 0.1152(6) 0.9126(3) 0.7823(4) 0.195(5) Uani 1 1 d D U . . .
C73A C 0.0887(10) 0.9144(4) 0.7504(6) 0.356(12) Uani 1 1 d D U . . .
H73D H 0.061360 0.894718 0.757019 0.533 Uiso 1 1 calc R U . . .
H73E H 0.065545 0.941130 0.743969 0.533 Uiso 1 1 calc R U . . .
H73F H 0.121546 0.908369 0.729079 0.533 Uiso 1 1 calc R U . . .
C74A C 0.1582(7) 0.9415(3) 0.7757(5) 0.271(9) Uani 1 1 d D U . . .
H74D H 0.173714 0.938414 0.798108 0.406 Uiso 1 1 calc R U . . .
H74E H 0.192426 0.936026 0.754831 0.406 Uiso 1 1 calc R U . . .
H74F H 0.136425 0.968787 0.769721 0.406 Uiso 1 1 calc R U . . .
C75A C 0.0678(10) 0.9222(5) 0.8166(5) 0.460(18) Uani 1 1 d D U . . .
H75D H 0.088226 0.920542 0.836740 0.690 Uiso 1 1 calc R U . . .
H75E H 0.044894 0.949173 0.810880 0.690 Uiso 1 1 calc R U . . .
H75F H 0.039664 0.902939 0.824315 0.690 Uiso 1 1 calc R U . . .
O31A O 0.1734(4) 0.77313(19) 0.7711(2) 0.147(2) Uani 1 1 d D U . . .
O32A O 0.2543(4) 0.8033(3) 0.7605(2) 0.164(3) Uani 1 1 d D U . . .
C76A C 0.2210(6) 0.7852(4) 0.7512(3) 0.166(4) Uani 1 1 d D U . . .
C77A C 0.2427(7) 0.7757(5) 0.7123(3) 0.225(6) Uani 1 1 d D U . . .
C78A C 0.2023(9) 0.7500(5) 0.7064(4) 0.289(9) Uani 1 1 d D U . . .
H78D H 0.159925 0.764006 0.710052 0.433 Uiso 1 1 calc R U . . .
H78E H 0.216050 0.744468 0.681089 0.433 Uiso 1 1 calc R U . . .
H78F H 0.204893 0.724783 0.724376 0.433 Uiso 1 1 calc R U . . .
C79A C 0.2314(11) 0.8154(5) 0.6861(4) 0.362(12) Uani 1 1 d D U . . .
H79D H 0.187735 0.826674 0.691344 0.544 Uiso 1 1 calc R U . . .
H79E H 0.254741 0.833915 0.689790 0.544 Uiso 1 1 calc R U . . .
H79F H 0.244455 0.811322 0.660300 0.544 Uiso 1 1 calc R U . . .
C80A C 0.3064(7) 0.7560(8) 0.7072(5) 0.424(15) Uani 1 1 d D U . . .
H80D H 0.331340 0.773332 0.711099 0.635 Uiso 1 1 calc R U . . .
H80E H 0.309781 0.730834 0.725098 0.635 Uiso 1 1 calc R U . . .
H80F H 0.320938 0.750519 0.681811 0.635 Uiso 1 1 calc R U . . .
Ni3D Ni 0.59299(6) 0.62558(3) 0.55240(3) 0.0872(4) Uani 1 1 d . . . . .
Ni4D Ni 0.59380(6) 0.62912(3) 0.46943(3) 0.0821(3) Uani 1 1 d . U . . .
O13D O 0.6569(2) 0.61699(13) 0.50351(13) 0.0903(14) Uani 1 1 d . . . . .
H13M H 0.679795 0.589354 0.505083 0.136 Uiso 1 1 calc R U . . .
H13N H 0.685647 0.636184 0.495773 0.136 Uiso 1 1 calc R U . . .
Ni5D Ni 0.60722(6) 0.63574(3) 0.38485(3) 0.0796(3) Uani 1 1 d . U . . .
Ni6D Ni 0.58519(6) 0.56093(3) 0.36251(3) 0.0823(4) Uani 1 1 d . . . . .
O20D O 0.5484(2) 0.62137(11) 0.35847(12) 0.0804(13) Uani 1 1 d . . . . .
H20O H 0.552214 0.635608 0.332332 0.121 Uiso 1 1 calc R U . . .
H20P H 0.505214 0.626034 0.372098 0.121 Uiso 1 1 calc R U . . .
Cr1B Cr 0.7375(3) 0.88805(16) 0.43249(17) 0.0863(13) Uani 0.480(3) 1 d D U P A
1
Cr2B Cr 0.8805(2) 0.86714(16) 0.38004(17) 0.1105(16) Uani 0.480(3) 1 d D U P A
1
Cr3B Cr 1.0149(2) 0.81913(17) 0.40246(17) 0.1297(16) Uani 0.480(3) 1 d D U P A
1
Cr4B Cr 1.06129(18) 0.78754(13) 0.48436(16) 0.1159(14) Uani 0.480(3) 1 d D U P
A 1
Cr5B Cr 1.0090(2) 0.81578(14) 0.56709(17) 0.1056(14) Uani 0.480(3) 1 d D U P A
1
Cr6B Cr 0.8727(4) 0.8564(3) 0.6156(3) 0.113(2) Uani 0.480(3) 1 d D U P A 1
Cr7B Cr 0.7284(4) 0.8771(3) 0.6007(3) 0.090(2) Uani 0.480(3) 1 d D U P A 1
Cr8B Cr 0.6709(6) 0.8938(4) 0.5232(2) 0.0940(18) Uani 0.480(3) 1 d D U P A 1
Ni1B Ni 0.7375(3) 0.88805(16) 0.43249(17) 0.0863(13) Uani 0.0686(5) 1 d D U P A
1
Ni2B Ni 0.8805(2) 0.86714(16) 0.38004(17) 0.1105(16) Uani 0.0686(5) 1 d D U P A
1
Ni3B Ni 1.0149(2) 0.81913(17) 0.40246(17) 0.1297(16) Uani 0.0686(5) 1 d D U P A
1
Ni4B Ni 1.06129(18) 0.78754(13) 0.48436(16) 0.1159(14) Uani 0.0686(5) 1 d D U P
A 1
Ni5B Ni 1.0090(2) 0.81578(14) 0.56709(17) 0.1056(14) Uani 0.0686(5) 1 d D U P A
1
Ni6B Ni 0.8727(4) 0.8564(3) 0.6156(3) 0.113(2) Uani 0.0686(5) 1 d D U P A 1
Ni7B Ni 0.7284(4) 0.8771(3) 0.6007(3) 0.090(2) Uani 0.0686(5) 1 d D U P A 1
Ni8B Ni 0.6709(6) 0.8938(4) 0.5232(2) 0.0940(18) Uani 0.0686(5) 1 d D U P A 1
F1B F 0.8260(4) 0.8844(4) 0.4225(3) 0.095(3) Uani 0.549(4) 1 d D U P A 1
F2B F 0.9276(4) 0.8313(4) 0.4125(3) 0.100(3) Uani 0.549(4) 1 d D U P A 1
F3B F 1.0142(5) 0.8251(3) 0.4516(3) 0.108(3) Uani 0.549(4) 1 d D U P A 1
F4B F 0.9949(4) 0.7989(4) 0.5245(4) 0.104(3) Uani 0.549(4) 1 d D U P A 1
F5B F 0.9319(5) 0.8501(4) 0.5694(3) 0.094(3) Uani 0.549(4) 1 d D U P A 1
F6B F 0.8131(5) 0.8481(6) 0.5917(7) 0.092(3) Uani 0.549(4) 1 d D U P A 1
F7B F 0.7365(8) 0.8905(8) 0.5480(4) 0.082(3) Uani 0.549(4) 1 d D U P A 1
F8B F 0.7345(8) 0.8688(5) 0.4847(3) 0.084(3) Uani 0.549(4) 1 d D U P A 1
O1B O 0.7378(5) 0.9071(3) 0.3792(3) 0.100(3) Uani 0.549(4) 1 d D U P A 1
O2B O 0.8338(5) 0.9061(4) 0.3456(4) 0.112(3) Uani 0.549(4) 1 d D U P A 1
C1B C 0.7772(6) 0.9168(4) 0.3504(4) 0.105(4) Uani 0.549(4) 1 d D U P A 1
C2B C 0.7528(7) 0.9418(4) 0.3166(4) 0.129(4) Uani 0.549(4) 1 d D U P A 1
C3B C 0.6877(7) 0.9601(5) 0.3259(5) 0.138(6) Uani 0.549(4) 1 d D U P A 1
H3BA H 0.682338 0.978569 0.342854 0.207 Uiso 0.549(4) 1 calc R U P A 1
H3BB H 0.674529 0.974765 0.303104 0.207 Uiso 0.549(4) 1 calc R U P A 1
H3BC H 0.662978 0.939218 0.337996 0.207 Uiso 0.549(4) 1 calc R U P A 1
C4B C 0.7579(9) 0.9139(5) 0.2906(4) 0.151(7) Uani 0.549(4) 1 d D U P A 1
H4BA H 0.800607 0.901101 0.283731 0.226 Uiso 0.549(4) 1 calc R U P A 1
H4BB H 0.732460 0.893526 0.303089 0.226 Uiso 0.549(4) 1 calc R U P A 1
H4BC H 0.744011 0.929073 0.268197 0.226 Uiso 0.549(4) 1 calc R U P A 1
C5B C 0.7930(10) 0.9728(5) 0.2966(5) 0.158(8) Uani 0.549(4) 1 d D U P A 1
H5BA H 0.835689 0.959564 0.290895 0.237 Uiso 0.549(4) 1 calc R U P A 1
H5BB H 0.780414 0.986773 0.273494 0.237 Uiso 0.549(4) 1 calc R U P A 1
H5BC H 0.788787 0.991953 0.312671 0.237 Uiso 0.549(4) 1 calc R U P A 1
O3B O 0.7519(7) 0.8314(3) 0.4268(4) 0.101(4) Uani 0.549(4) 1 d D U P A 1
O4B O 0.8349(5) 0.8263(3) 0.3821(4) 0.113(4) Uani 0.549(4) 1 d D U P A 1
C6B C 0.7855(7) 0.8163(4) 0.4003(4) 0.103(4) Uani 0.549(4) 1 d D U P A 1
C7B C 0.7609(7) 0.7853(4) 0.3884(5) 0.123(5) Uani 0.549(4) 1 d D U P A 1
C8B C 0.7326(10) 0.7581(5) 0.4211(6) 0.146(8) Uani 0.549(4) 1 d D U P A 1
H8BA H 0.699947 0.773590 0.437028 0.220 Uiso 0.549(4) 1 calc R U P A 1
H8BB H 0.715487 0.739233 0.412906 0.220 Uiso 0.549(4) 1 calc R U P A 1
H8BC H 0.763597 0.743349 0.435102 0.220 Uiso 0.549(4) 1 calc R U P A 1
C9B C 0.7123(11) 0.8077(7) 0.3663(7) 0.187(9) Uani 0.549(4) 1 d D U P A 1
H9BA H 0.730890 0.825800 0.344430 0.280 Uiso 0.549(4) 1 calc R U P A 1
H9BB H 0.695828 0.788453 0.358147 0.280 Uiso 0.549(4) 1 calc R U P A 1
H9BC H 0.679243 0.823050 0.382076 0.280 Uiso 0.549(4) 1 calc R U P A 1
C10B C 0.8112(10) 0.7643(7) 0.3624(7) 0.195(11) Uani 0.549(4) 1 d D U P A 1
H10G H 0.828092 0.783931 0.341340 0.293 Uiso 0.549(4) 1 calc R U P A 1
H10H H 0.843414 0.749710 0.375538 0.293 Uiso 0.549(4) 1 calc R U P A 1
H10I H 0.795304 0.745594 0.353343 0.293 Uiso 0.549(4) 1 calc R U P A 1
O5B O 0.9339(7) 0.8493(5) 0.3359(4) 0.137(4) Uani 0.549(4) 1 d D U P A 1
O6B O 1.0182(7) 0.8125(5) 0.3526(4) 0.167(5) Uani 0.549(4) 1 d D U P A 1
C11B C 0.9797(12) 0.8221(10) 0.3325(6) 0.164(7) Uani 0.549(4) 1 d D U P A 1
C12B C 1.0034(9) 0.8126(6) 0.2927(5) 0.188(7) Uani 0.549(4) 1 d D U P A 1
C13B C 0.9515(13) 0.8099(11) 0.2769(9) 0.272(12) Uani 0.549(4) 1 d D U P A 1
H13G H 0.923812 0.835641 0.274980 0.408 Uiso 0.549(4) 1 calc R U P A 1
H13H H 0.967489 0.803037 0.252136 0.408 Uiso 0.549(4) 1 calc R U P A 1
H13I H 0.929131 0.789242 0.293247 0.408 Uiso 0.549(4) 1 calc R U P A 1
C14B C 1.0479(13) 0.7742(7) 0.2966(7) 0.288(15) Uani 0.549(4) 1 d D U P A 1
H14G H 1.080868 0.777616 0.307009 0.431 Uiso 0.549(4) 1 calc R U P A 1
H14H H 1.026841 0.753124 0.313169 0.431 Uiso 0.549(4) 1 calc R U P A 1
H14I H 1.065199 0.766919 0.272058 0.431 Uiso 0.549(4) 1 calc R U P A 1
C15B C 1.0386(14) 0.8445(8) 0.2691(8) 0.247(14) Uani 0.549(4) 1 d D U P A 1
H15G H 1.072085 0.845393 0.280237 0.371 Uiso 0.549(4) 1 calc R U P A 1
H15H H 1.055303 0.838394 0.244046 0.371 Uiso 0.549(4) 1 calc R U P A 1
H15I H 1.011284 0.870355 0.267514 0.371 Uiso 0.549(4) 1 calc R U P A 1
O7B O 0.9298(6) 0.9080(4) 0.3719(6) 0.109(4) Uani 0.549(4) 1 d D U P A 1
O8B O 1.0204(7) 0.8754(5) 0.3812(6) 0.137(5) Uani 0.549(4) 1 d D U P A 1
C16B C 0.9857(7) 0.9049(6) 0.3683(8) 0.109(5) Uani 0.549(4) 1 d D U P A 1
C17B C 1.0195(9) 0.9388(5) 0.3448(7) 0.126(6) Uani 0.549(4) 1 d D U P A 1
C18B C 0.9736(11) 0.9753(6) 0.3357(8) 0.150(9) Uani 0.549(4) 1 d D U P A 1
H18G H 0.947012 0.969292 0.321993 0.225 Uiso 0.549(4) 1 calc R U P A 1
H18H H 0.948779 0.983519 0.358848 0.225 Uiso 0.549(4) 1 calc R U P A 1
H18I H 0.994896 0.996895 0.320450 0.225 Uiso 0.549(4) 1 calc R U P A 1
C19B C 1.0550(12) 0.9243(8) 0.3093(7) 0.161(9) Uani 0.549(4) 1 d D U P A 1
H19G H 1.026462 0.920332 0.295753 0.242 Uiso 0.549(4) 1 calc R U P A 1
H19H H 1.079585 0.944112 0.293664 0.242 Uiso 0.549(4) 1 calc R U P A 1
H19I H 1.082014 0.898925 0.315490 0.242 Uiso 0.549(4) 1 calc R U P A 1
C20B C 1.0622(15) 0.9450(12) 0.3658(11) 0.173(11) Uani 0.549(4) 1 d D U P A 1
H20G H 1.090943 0.920134 0.370840 0.259 Uiso 0.549(4) 1 calc R U P A 1
H20H H 1.084987 0.966096 0.351016 0.259 Uiso 0.549(4) 1 calc R U P A 1
H20I H 1.038870 0.952720 0.389413 0.259 Uiso 0.549(4) 1 calc R U P A 1
O9B O 1.1052(6) 0.8116(5) 0.3902(4) 0.151(5) Uani 0.549(4) 1 d D U P A 1
O10B O 1.1289(5) 0.7761(4) 0.4436(4) 0.120(4) Uani 0.549(4) 1 d D U P A 1
C21B C 1.1394(6) 0.7886(6) 0.4097(5) 0.142(6) Uani 0.549(4) 1 d D U P A 1
C22B C 1.2084(6) 0.7815(6) 0.3907(5) 0.182(8) Uani 0.549(4) 1 d D U P A 1
C23B C 1.2211(9) 0.8168(7) 0.3621(7) 0.249(13) Uani 0.549(4) 1 d D U P A 1
H23J H 1.195910 0.820868 0.343822 0.373 Uiso 0.549(4) 1 calc R U P A 1
H23K H 1.211550 0.840320 0.373778 0.373 Uiso 0.549(4) 1 calc R U P A 1
H23L H 1.264433 0.812832 0.349545 0.373 Uiso 0.549(4) 1 calc R U P A 1
C24B C 1.2202(12) 0.7427(7) 0.3764(9) 0.221(11) Uani 0.549(4) 1 d D U P A 1
H24J H 1.210488 0.720917 0.397369 0.331 Uiso 0.549(4) 1 calc R U P A 1
H24K H 1.194447 0.745262 0.358737 0.331 Uiso 0.549(4) 1 calc R U P A 1
H24L H 1.263329 0.736761 0.363922 0.331 Uiso 0.549(4) 1 calc R U P A 1
C25B C 1.2464(10) 0.7743(9) 0.4193(7) 0.249(12) Uani 0.549(4) 1 d D U P A 1
H25J H 1.237024 0.750621 0.438034 0.374 Uiso 0.549(4) 1 calc R U P A 1
H25K H 1.289825 0.770016 0.407154 0.374 Uiso 0.549(4) 1 calc R U P A 1
H25L H 1.236942 0.797505 0.431387 0.374 Uiso 0.549(4) 1 calc R U P A 1
O11B O 1.0120(6) 0.7652(5) 0.4182(4) 0.133(4) Uani 0.549(4) 1 d D U P A 1
O12B O 1.0223(6) 0.7457(4) 0.4785(4) 0.126(4) Uani 0.549(4) 1 d D U P A 1
C26B C 1.0093(16) 0.7417(6) 0.4491(6) 0.144(6) Uani 0.549(4) 1 d D U P A 1
C27B C 0.9927(9) 0.7013(5) 0.4495(6) 0.177(7) Uani 0.549(4) 1 d D U P A 1
C28B C 1.0463(12) 0.6772(7) 0.4279(8) 0.249(13) Uani 0.549(4) 1 d D U P A 1
H28G H 1.057581 0.692070 0.402476 0.373 Uiso 0.549(4) 1 calc R U P A 1
H28H H 1.080932 0.671751 0.439932 0.373 Uiso 0.549(4) 1 calc R U P A 1
H28I H 1.035479 0.651888 0.427019 0.373 Uiso 0.549(4) 1 calc R U P A 1
C29B C 0.9374(13) 0.7110(10) 0.4323(9) 0.267(11) Uani 0.549(4) 1 d D U P A 1
H29G H 0.948141 0.725203 0.406573 0.401 Uiso 0.549(4) 1 calc R U P A 1
H29H H 0.924037 0.686203 0.432490 0.401 Uiso 0.549(4) 1 calc R U P A 1
H29I H 0.904253 0.727829 0.446656 0.401 Uiso 0.549(4) 1 calc R U P A 1
C30B C 0.9739(14) 0.6798(7) 0.4883(5) 0.197(10) Uani 0.549(4) 1 d D U P A 1
H30G H 0.938832 0.696324 0.501690 0.295 Uiso 0.549(4) 1 calc R U P A 1
H30H H 0.962530 0.654558 0.487908 0.295 Uiso 0.549(4) 1 calc R U P A 1
H30I H 1.007983 0.674421 0.500822 0.295 Uiso 0.549(4) 1 calc R U P A 1
O13B O 1.1077(9) 0.7486(5) 0.5180(5) 0.140(5) Uani 0.549(4) 1 d D U P A 1
O14B O 1.0886(6) 0.7809(4) 0.5662(4) 0.127(4) Uani 0.549(4) 1 d D U P A 1
C31B C 1.1161(9) 0.7547(6) 0.5474(5) 0.147(6) Uani 0.549(4) 1 d D U P A 1
C32B C 1.1687(8) 0.7260(5) 0.5630(5) 0.177(7) Uani 0.549(4) 1 d D U P A 1
C33B C 1.1495(13) 0.6859(5) 0.5779(8) 0.209(11) Uani 0.549(4) 1 d D U P A 1
H33G H 1.142077 0.675860 0.557636 0.314 Uiso 0.549(4) 1 calc R U P A 1
H33H H 1.181866 0.667267 0.588484 0.314 Uiso 0.549(4) 1 calc R U P A 1
H33I H 1.111865 0.688511 0.597232 0.314 Uiso 0.549(4) 1 calc R U P A 1
C34B C 1.2234(9) 0.7249(8) 0.5314(6) 0.201(10) Uani 0.549(4) 1 d D U P A 1
H34G H 1.214368 0.715535 0.511283 0.302 Uiso 0.549(4) 1 calc R U P A 1
H34H H 1.233571 0.751719 0.522271 0.302 Uiso 0.549(4) 1 calc R U P A 1
H34I H 1.258035 0.706676 0.540028 0.302 Uiso 0.549(4) 1 calc R U P A 1
C35B C 1.1793(11) 0.7400(7) 0.5945(7) 0.236(11) Uani 0.549(4) 1 d D U P A 1
H35G H 1.142363 0.740237 0.614482 0.353 Uiso 0.549(4) 1 calc R U P A 1
H35H H 1.213467 0.721923 0.603790 0.353 Uiso 0.549(4) 1 calc R U P A 1
H35I H 1.189003 0.766966 0.586033 0.353 Uiso 0.549(4) 1 calc R U P A 1
O15B O 1.1012(7) 0.8289(5) 0.4867(5) 0.116(4) Uani 0.549(4) 1 d D U P A 1
O16B O 1.0492(7) 0.8593(4) 0.5330(4) 0.106(4) Uani 0.549(4) 1 d D U P A 1
C36B C 1.0911(8) 0.8559(5) 0.5048(5) 0.106(4) Uani 0.549(4) 1 d D U P A 1
C37B C 1.1390(7) 0.8835(5) 0.4948(5) 0.125(5) Uani 0.549(4) 1 d D U P A 1
C38B C 1.1576(15) 0.8953(10) 0.4532(5) 0.203(11) Uani 0.549(4) 1 d D U P A 1
H38G H 1.174140 0.871364 0.442238 0.305 Uiso 0.549(4) 1 calc R U P A 1
H38H H 1.121854 0.910084 0.443370 0.305 Uiso 0.549(4) 1 calc R U P A 1
H38I H 1.188853 0.912306 0.446868 0.305 Uiso 0.549(4) 1 calc R U P A 1
C39B C 1.1931(8) 0.8581(7) 0.5105(7) 0.179(9) Uani 0.549(4) 1 d D U P A 1
H39G H 1.209804 0.835288 0.497975 0.268 Uiso 0.549(4) 1 calc R U P A 1
H39H H 1.224827 0.874315 0.506484 0.268 Uiso 0.549(4) 1 calc R U P A 1
H39I H 1.179358 0.848558 0.537289 0.268 Uiso 0.549(4) 1 calc R U P A 1
C40B C 1.1131(9) 0.9185(5) 0.5138(8) 0.152(8) Uani 0.549(4) 1 d D U P A 1
H40G H 1.101834 0.909099 0.540732 0.228 Uiso 0.549(4) 1 calc R U P A 1
H40H H 1.143776 0.935795 0.508299 0.228 Uiso 0.549(4) 1 calc R U P A 1
H40I H 1.076777 0.933574 0.504800 0.228 Uiso 0.549(4) 1 calc R U P A 1
O17B O 1.0221(7) 0.8336(6) 0.6090(5) 0.128(4) Uani 0.549(4) 1 d D U P A 1
O18B O 0.9334(6) 0.8664(5) 0.6374(5) 0.137(4) Uani 0.549(4) 1 d D U P A 1
C41B C 0.9902(7) 0.8547(6) 0.6323(6) 0.135(5) Uani 0.549(4) 1 d D U P A 1
C42B C 1.0252(9) 0.8676(6) 0.6555(5) 0.164(6) Uani 0.549(4) 1 d D U P A 1
C43B C 1.0809(10) 0.8833(9) 0.6305(7) 0.230(11) Uani 0.549(4) 1 d D U P A 1
H43G H 1.068167 0.906114 0.611904 0.344 Uiso 0.549(4) 1 calc R U P A 1
H43H H 1.102973 0.891783 0.645477 0.344 Uiso 0.549(4) 1 calc R U P A 1
H43I H 1.107724 0.862244 0.617957 0.344 Uiso 0.549(4) 1 calc R U P A 1
C44B C 1.0435(14) 0.8326(6) 0.6843(7) 0.216(10) Uani 0.549(4) 1 d D U P A 1
H44G H 1.071027 0.811602 0.672011 0.324 Uiso 0.549(4) 1 calc R U P A 1
H44H H 1.064371 0.841027 0.699976 0.324 Uiso 0.549(4) 1 calc R U P A 1
H44I H 1.006912 0.822330 0.699878 0.324 Uiso 0.549(4) 1 calc R U P A 1
C45B C 0.9830(12) 0.8995(8) 0.6749(8) 0.270(13) Uani 0.549(4) 1 d D U P A 1
H45G H 0.970780 0.922494 0.656302 0.405 Uiso 0.549(4) 1 calc R U P A 1
H45H H 0.946613 0.889027 0.690440 0.405 Uiso 0.549(4) 1 calc R U P A 1
H45I H 1.004072 0.907724 0.690538 0.405 Uiso 0.549(4) 1 calc R U P A 1
O19B O 0.9739(7) 0.7709(4) 0.5994(4) 0.126(4) Uani 0.549(4) 1 d D U P A 1
O20B O 0.8897(11) 0.7993(5) 0.6353(7) 0.121(4) Uani 0.549(4) 1 d D U P A 1
C46B C 0.9263(10) 0.7702(5) 0.6247(6) 0.123(6) Uani 0.549(4) 1 d D U P A 1
C47B C 0.9211(11) 0.7279(6) 0.6484(6) 0.181(8) Uani 0.549(4) 1 d D U P A 1
C48B C 0.9437(16) 0.6962(5) 0.6249(8) 0.181(9) Uani 0.549(4) 1 d D U P A 1
H48G H 0.986266 0.697375 0.611980 0.271 Uiso 0.549(4) 1 calc R U P A 1
H48H H 0.941019 0.669951 0.640832 0.271 Uiso 0.549(4) 1 calc R U P A 1
H48I H 0.918431 0.700744 0.606594 0.271 Uiso 0.549(4) 1 calc R U P A 1
C49B C 0.9625(14) 0.7228(9) 0.6746(8) 0.223(11) Uani 0.549(4) 1 d D U P A 1
H49G H 1.004540 0.723687 0.660275 0.335 Uiso 0.549(4) 1 calc R U P A 1
H49H H 0.949242 0.744435 0.688879 0.335 Uiso 0.549(4) 1 calc R U P A 1
H49I H 0.960927 0.697119 0.691638 0.335 Uiso 0.549(4) 1 calc R U P A 1
C50B C 0.8561(12) 0.7269(11) 0.6685(9) 0.266(16) Uani 0.549(4) 1 d D U P A 1
H50G H 0.830742 0.730312 0.650483 0.399 Uiso 0.549(4) 1 calc R U P A 1
H50H H 0.853334 0.701226 0.685542 0.399 Uiso 0.549(4) 1 calc R U P A 1
H50I H 0.841648 0.748541 0.682783 0.399 Uiso 0.549(4) 1 calc R U P A 1
O21B O 0.8169(9) 0.8641(6) 0.6629(6) 0.137(5) Uani 0.549(4) 1 d D U P A 1
O22B O 0.7232(10) 0.8622(9) 0.6583(6) 0.115(5) Uani 0.549(4) 1 d D U P A 1
C51B C 0.7629(10) 0.8581(9) 0.6766(5) 0.140(5) Uani 0.549(4) 1 d D U P A 1
C52B C 0.7389(9) 0.8610(6) 0.7185(5) 0.175(7) Uani 0.549(4) 1 d D U P A 1
C53B C 0.7874(14) 0.8361(10) 0.7388(9) 0.259(14) Uani 0.549(4) 1 d D U P A 1
H53G H 0.825469 0.846942 0.728985 0.389 Uiso 0.549(4) 1 calc R U P A 1
H53H H 0.773557 0.836884 0.765457 0.389 Uiso 0.549(4) 1 calc R U P A 1
H53I H 0.794530 0.808490 0.735250 0.389 Uiso 0.549(4) 1 calc R U P A 1
C54B C 0.7317(14) 0.9045(6) 0.7199(7) 0.217(11) Uani 0.549(4) 1 d D U P A 1
H54G H 0.771394 0.913226 0.709969 0.326 Uiso 0.549(4) 1 calc R U P A 1
H54H H 0.702624 0.920210 0.704911 0.326 Uiso 0.549(4) 1 calc R U P A 1
H54I H 0.716458 0.908255 0.745736 0.326 Uiso 0.549(4) 1 calc R U P A 1
C55B C 0.6804(11) 0.8450(9) 0.7331(7) 0.212(11) Uani 0.549(4) 1 d D U P A 1
H55G H 0.687882 0.816679 0.731485 0.318 Uiso 0.549(4) 1 calc R U P A 1
H55H H 0.664336 0.847864 0.759165 0.318 Uiso 0.549(4) 1 calc R U P A 1
H55I H 0.650502 0.859820 0.718341 0.318 Uiso 0.549(4) 1 calc R U P A 1
O23B O 0.8575(10) 0.9109(7) 0.6006(7) 0.109(4) Uani 0.549(4) 1 d D U P A 1
O24B O 0.7578(10) 0.9252(7) 0.6004(7) 0.096(4) Uani 0.549(4) 1 d D U P A 1
C56B C 0.8086(9) 0.9345(6) 0.5987(9) 0.104(4) Uani 0.549(4) 1 d D U P A 1
C57B C 0.8089(9) 0.9794(6) 0.5921(6) 0.125(5) Uani 0.549(4) 1 d D U P A 1
C58B C 0.7921(15) 0.9984(10) 0.5550(6) 0.174(10) Uani 0.549(4) 1 d D U P A 1
H58G H 0.751885 0.993071 0.555258 0.261 Uiso 0.549(4) 1 calc R U P A 1
H58H H 0.790781 1.027307 0.550590 0.261 Uiso 0.549(4) 1 calc R U P A 1
H58I H 0.822741 0.987194 0.535047 0.261 Uiso 0.549(4) 1 calc R U P A 1
C59B C 0.7611(9) 0.9961(6) 0.6227(6) 0.150(7) Uani 0.549(4) 1 d D U P A 1
H59G H 0.721113 0.990909 0.622350 0.225 Uiso 0.549(4) 1 calc R U P A 1
H59H H 0.771311 0.983329 0.646764 0.225 Uiso 0.549(4) 1 calc R U P A 1
H59I H 0.759772 1.024933 0.618883 0.225 Uiso 0.549(4) 1 calc R U P A 1
C60B C 0.8699(9) 0.9872(10) 0.5924(9) 0.179(10) Uani 0.549(4) 1 d D U P A 1
H60G H 0.900808 0.976213 0.572380 0.269 Uiso 0.549(4) 1 calc R U P A 1
H60H H 0.868772 1.015975 0.588513 0.269 Uiso 0.549(4) 1 calc R U P A 1
H60I H 0.880312 0.974371 0.616394 0.269 Uiso 0.549(4) 1 calc R U P A 1
O25B O 0.6556(9) 0.9058(9) 0.6138(6) 0.108(5) Uani 0.549(4) 1 d D U P A 1
O26B O 0.6147(8) 0.9288(4) 0.5638(5) 0.117(4) Uani 0.549(4) 1 d D U P A 1
C61B C 0.6118(11) 0.9231(9) 0.5986(6) 0.114(5) Uani 0.549(4) 1 d D U P A 1
C62B C 0.5607(9) 0.9499(6) 0.6224(6) 0.143(7) Uani 0.549(4) 1 d D U P A 1
C63B C 0.4996(10) 0.9522(9) 0.6141(7) 0.173(10) Uani 0.549(4) 1 d D U P A 1
H63G H 0.501991 0.961464 0.587315 0.260 Uiso 0.549(4) 1 calc R U P A 1
H63H H 0.487889 0.925664 0.621574 0.260 Uiso 0.549(4) 1 calc R U P A 1
H63I H 0.468927 0.970835 0.627843 0.260 Uiso 0.549(4) 1 calc R U P A 1
C64B C 0.5809(18) 0.9909(8) 0.6112(12) 0.195(13) Uani 0.549(4) 1 d D U P A 1
H64G H 0.620827 0.988466 0.617016 0.293 Uiso 0.549(4) 1 calc R U P A 1
H64H H 0.583844 1.000572 0.584482 0.293 Uiso 0.549(4) 1 calc R U P A 1
H64I H 0.550791 1.009761 0.625072 0.293 Uiso 0.549(4) 1 calc R U P A 1
C65B C 0.5594(11) 0.9357(9) 0.6633(6) 0.152(8) Uani 0.549(4) 1 d D U P A 1
H65G H 0.599943 0.934543 0.667777 0.228 Uiso 0.549(4) 1 calc R U P A 1
H65H H 0.529293 0.954230 0.677472 0.228 Uiso 0.549(4) 1 calc R U P A 1
H65I H 0.548256 0.909058 0.671203 0.228 Uiso 0.549(4) 1 calc R U P A 1
O27B O 0.6932(11) 0.8275(8) 0.6024(6) 0.096(4) Uani 0.549(4) 1 d D U P A 1
O28B O 0.6456(10) 0.8467(6) 0.5554(6) 0.086(4) Uani 0.549(4) 1 d D U P A 1
C66B C 0.6545(10) 0.8248(7) 0.5852(6) 0.082(4) Uani 0.549(4) 1 d D U P A 1
C67B C 0.6068(9) 0.7977(6) 0.6059(6) 0.111(6) Uani 0.549(4) 1 d D U P A 1
C68B C 0.5544(10) 0.8248(8) 0.6263(7) 0.138(9) Uani 0.549(4) 1 d D U P A 1
H68G H 0.538060 0.846763 0.608158 0.206 Uiso 0.549(4) 1 calc R U P A 1
H68H H 0.522181 0.809569 0.640484 0.206 Uiso 0.549(4) 1 calc R U P A 1
H68I H 0.569202 0.835726 0.643261 0.206 Uiso 0.549(4) 1 calc R U P A 1
C69B C 0.5840(15) 0.7820(10) 0.5789(8) 0.136(9) Uani 0.549(4) 1 d D U P A 1
H69G H 0.566919 0.804480 0.561544 0.204 Uiso 0.549(4) 1 calc R U P A 1
H69H H 0.617965 0.765246 0.565036 0.204 Uiso 0.549(4) 1 calc R U P A 1
H69I H 0.552192 0.766189 0.592751 0.204 Uiso 0.549(4) 1 calc R U P A 1
C70B C 0.6330(11) 0.7640(8) 0.6326(8) 0.152(10) Uani 0.549(4) 1 d D U P A 1
H70G H 0.647584 0.774505 0.649935 0.228 Uiso 0.549(4) 1 calc R U P A 1
H70H H 0.601340 0.748085 0.646618 0.228 Uiso 0.549(4) 1 calc R U P A 1
H70I H 0.667113 0.747142 0.618904 0.228 Uiso 0.549(4) 1 calc R U P A 1
O29B O 0.6047(8) 0.9025(5) 0.4973(4) 0.117(4) Uani 0.549(4) 1 d D U P A 1
O30B O 0.6494(6) 0.8881(4) 0.4405(4) 0.101(3) Uani 0.549(4) 1 d D U P A 1
C71B C 0.6043(7) 0.8920(7) 0.4677(5) 0.112(5) Uani 0.549(4) 1 d D U P A 1
C72B C 0.5420(7) 0.8895(5) 0.4605(5) 0.140(6) Uani 0.549(4) 1 d D U P A 1
C73B C 0.5547(10) 0.8604(8) 0.4347(8) 0.196(9) Uani 0.549(4) 1 d D U P A 1
H73G H 0.573046 0.834116 0.446612 0.294 Uiso 0.549(4) 1 calc R U P A 1
H73H H 0.516366 0.858419 0.429004 0.294 Uiso 0.549(4) 1 calc R U P A 1
H73I H 0.582997 0.869695 0.411570 0.294 Uiso 0.549(4) 1 calc R U P A 1
C74B C 0.4999(9) 0.8754(9) 0.4976(6) 0.195(9) Uani 0.549(4) 1 d D U P A 1
H74G H 0.517937 0.848670 0.508767 0.292 Uiso 0.549(4) 1 calc R U P A 1
H74H H 0.494727 0.893908 0.514422 0.292 Uiso 0.549(4) 1 calc R U P A 1
H74I H 0.459970 0.874552 0.493317 0.292 Uiso 0.549(4) 1 calc R U P A 1
C75B C 0.5140(10) 0.9301(6) 0.4439(9) 0.221(11) Uani 0.549(4) 1 d D U P A 1
H75G H 0.506441 0.948118 0.461502 0.331 Uiso 0.549(4) 1 calc R U P A 1
H75H H 0.541871 0.940117 0.420863 0.331 Uiso 0.549(4) 1 calc R U P A 1
H75I H 0.475241 0.928841 0.438296 0.331 Uiso 0.549(4) 1 calc R U P A 1
O31B O 0.6922(8) 0.9504(5) 0.4943(4) 0.122(4) Uani 0.549(4) 1 d D U P A 1
O32B O 0.7262(8) 0.9439(4) 0.4348(4) 0.108(4) Uani 0.549(4) 1 d D U P A 1
C76B C 0.7035(12) 0.9639(4) 0.4599(4) 0.106(5) Uani 0.549(4) 1 d D U P A 1
C77B C 0.6872(7) 1.0095(4) 0.4463(4) 0.121(4) Uani 0.549(4) 1 d D U P A 1
C78B C 0.6227(8) 1.0186(7) 0.4416(6) 0.157(8) Uani 0.549(4) 1 d D U P A 1
H78G H 0.595329 1.010700 0.465570 0.235 Uiso 0.549(4) 1 calc R U P A 1
H78H H 0.611527 1.047247 0.432552 0.235 Uiso 0.549(4) 1 calc R U P A 1
H78I H 0.618894 1.003740 0.423550 0.235 Uiso 0.549(4) 1 calc R U P A 1
C79B C 0.6946(11) 1.0296(5) 0.4756(5) 0.144(7) Uani 0.549(4) 1 d D U P A 1
H79G H 0.737282 1.023019 0.477956 0.216 Uiso 0.549(4) 1 calc R U P A 1
H79H H 0.683183 1.058520 0.468360 0.216 Uiso 0.549(4) 1 calc R U P A 1
H79I H 0.668141 1.020210 0.499457 0.216 Uiso 0.549(4) 1 calc R U P A 1
C80B C 0.7282(9) 1.0218(5) 0.4092(4) 0.141(6) Uani 0.549(4) 1 d D U P A 1
H80G H 0.770729 1.016091 0.411737 0.211 Uiso 0.549(4) 1 calc R U P A 1
H80H H 0.723933 1.006991 0.391261 0.211 Uiso 0.549(4) 1 calc R U P A 1
H80I H 0.716566 1.050499 0.400263 0.211 Uiso 0.549(4) 1 calc R U P A 1
Cr1C Cr 0.55086(9) 0.73500(5) 0.10147(5) 0.1428(7) Uani 0.875 1 d . U P . .
Cr2C Cr 0.69827(9) 0.74906(4) 0.07858(5) 0.1242(5) Uani 0.875 1 d . U P . .
Cr3C Cr 0.77494(9) 0.81251(5) 0.09569(7) 0.1521(7) Uani 0.875 1 d . U P B .
Cr4C Cr 0.73288(9) 0.90127(5) 0.12355(5) 0.1306(6) Uani 0.875 1 d . U P B .
Cr5C Cr 0.59632(8) 0.95469(4) 0.15833(4) 0.1148(5) Uani 0.875 1 d . U P . .
Cr6C Cr 0.44922(7) 0.93821(4) 0.18763(4) 0.1060(5) Uani 0.875 1 d . U P . .
Cr7C Cr 0.38006(8) 0.85923(5) 0.19462(5) 0.1242(6) Uani 0.875 1 d . U P . .
Cr8C Cr 0.41884(9) 0.77938(5) 0.15105(5) 0.1431(7) Uani 0.875 1 d . U P . .
Ni1C Ni 0.55086(9) 0.73500(5) 0.10147(5) 0.1428(7) Uani 0.125 1 d . U P . .
Ni2C Ni 0.69827(9) 0.74906(4) 0.07858(5) 0.1242(5) Uani 0.125 1 d . U P . .
Ni3C Ni 0.77494(9) 0.81251(5) 0.09569(7) 0.1521(7) Uani 0.125 1 d . U P B .
Ni4C Ni 0.73288(9) 0.90127(5) 0.12355(5) 0.1306(6) Uani 0.125 1 d . U P B .
Ni5C Ni 0.59632(8) 0.95469(4) 0.15833(4) 0.1148(5) Uani 0.125 1 d . U P . .
Ni6C Ni 0.44922(7) 0.93821(4) 0.18763(4) 0.1060(5) Uani 0.125 1 d . U P . .
Ni7C Ni 0.38006(8) 0.85923(5) 0.19462(5) 0.1242(6) Uani 0.125 1 d . U P . .
Ni8C Ni 0.41884(9) 0.77938(5) 0.15105(5) 0.1431(7) Uani 0.125 1 d . U P . .
F1C F 0.6115(2) 0.76869(12) 0.08653(12) 0.1131(14) Uani 1 1 d . U . . .
F2C F 0.7074(3) 0.78481(13) 0.10754(15) 0.1327(17) Uani 1 1 d . U . . .
F3C F 0.7189(2) 0.86127(12) 0.10127(13) 0.1175(15) Uani 1 1 d . U . . .
F4C F 0.6510(2) 0.90446(12) 0.15224(11) 0.1083(13) Uani 1 1 d . U . . .
F5C F 0.5311(2) 0.93071(12) 0.15420(11) 0.1066(13) Uani 1 1 d . U . . .
F6C F 0.4515(2) 0.88036(12) 0.19111(12) 0.1099(14) Uani 1 1 d . U . . .
F7C F 0.4265(2) 0.83158(14) 0.15446(13) 0.1257(16) Uani 1 1 d . U . . .
F8C F 0.5061(3) 0.76489(13) 0.13906(13) 0.1278(17) Uani 1 1 d . U . . .
O1C O 0.5945(4) 0.7047(2) 0.0630(2) 0.178(3) Uani 1 1 d D U . . .
O2C O 0.6905(3) 0.71294(17) 0.04912(19) 0.135(2) Uani 1 1 d D U . . .
C1C C 0.6482(5) 0.6985(3) 0.0458(3) 0.141(4) Uani 1 1 d D U . . .
C2C C 0.6634(6) 0.6712(4) 0.0165(4) 0.192(5) Uani 1 1 d D U . . .
C3C C 0.6092(6) 0.6550(5) 0.0162(5) 0.295(10) Uani 1 1 d D U . . .
H3CA H 0.575275 0.677005 0.012480 0.443 Uiso 1 1 calc R U . . .
H3CB H 0.619260 0.640072 -0.004171 0.443 Uiso 1 1 calc R U . . .
H3CC H 0.597195 0.637169 0.039923 0.443 Uiso 1 1 calc R U . . .
C4C C 0.6818(11) 0.6969(5) -0.0212(4) 0.364(12) Uani 1 1 d D U . . .
H4CA H 0.717659 0.708119 -0.021832 0.545 Uiso 1 1 calc R U . . .
H4CB H 0.691884 0.680658 -0.040488 0.545 Uiso 1 1 calc R U . . .
H4CC H 0.647947 0.718649 -0.025685 0.545 Uiso 1 1 calc R U . . .
C5C C 0.7189(7) 0.6411(5) 0.0219(5) 0.299(10) Uani 1 1 d D U . . .
H5CA H 0.751998 0.654611 0.021739 0.449 Uiso 1 1 calc R U . . .
H5CB H 0.709557 0.622906 0.045813 0.449 Uiso 1 1 calc R U . . .
H5CC H 0.731622 0.625810 0.001719 0.449 Uiso 1 1 calc R U . . .
O3C O 0.5932(4) 0.6985(2) 0.1379(2) 0.169(3) Uani 1 1 d D U . . .
O4C O 0.6910(4) 0.7094(2) 0.1220(2) 0.160(3) Uani 1 1 d D U . . .
C6C C 0.6489(6) 0.6923(3) 0.1411(3) 0.160(4) Uani 1 1 d D U . . .
C7C C 0.6675(7) 0.6563(3) 0.1718(3) 0.203(5) Uani 1 1 d D U . . .
C8C C 0.7242(7) 0.6617(5) 0.1828(4) 0.254(7) Uani 1 1 d D U . . .
H8CA H 0.714695 0.685623 0.193861 0.381 Uiso 1 1 calc R U . . .
H8CB H 0.736802 0.638314 0.200863 0.381 Uiso 1 1 calc R U . . .
H8CC H 0.757342 0.664632 0.160591 0.381 Uiso 1 1 calc R U . . .
C9C C 0.6811(10) 0.6206(3) 0.1552(4) 0.315(11) Uani 1 1 d D U . . .
H9CA H 0.713814 0.623643 0.132776 0.472 Uiso 1 1 calc R U . . .
H9CB H 0.694187 0.597219 0.173119 0.472 Uiso 1 1 calc R U . . .
H9CC H 0.644354 0.617196 0.148558 0.472 Uiso 1 1 calc R U . . .
C10C C 0.6182(7) 0.6547(4) 0.2061(4) 0.273(9) Uani 1 1 d D U . . .
H10A H 0.611427 0.679373 0.215760 0.409 Uiso 1 1 calc R U . . .
H10B H 0.580457 0.651841 0.200319 0.409 Uiso 1 1 calc R U . . .
H10C H 0.630290 0.631864 0.224881 0.409 Uiso 1 1 calc R U . . .
O5C O 0.7863(4) 0.72695(19) 0.0703(2) 0.152(3) Uani 1 1 d D U . . .
O6C O 0.8305(4) 0.7626(2) 0.0924(3) 0.191(3) Uani 1 1 d D U . . .
C11C C 0.8307(5) 0.7327(3) 0.0808(4) 0.162(4) Uani 1 1 d D U . . .
C12C C 0.8886(5) 0.7003(3) 0.0802(4) 0.186(5) Uani 1 1 d D U . . .
C13C C 0.8733(6) 0.6611(3) 0.0762(4) 0.200(6) Uani 1 1 d D U . . .
H13A H 0.840532 0.652900 0.097157 0.300 Uiso 1 1 calc R U . . .
H13B H 0.859930 0.665145 0.052835 0.300 Uiso 1 1 calc R U . . .
H13C H 0.909744 0.640320 0.076008 0.300 Uiso 1 1 calc R U . . .
C14C C 0.9055(8) 0.6938(5) 0.1173(4) 0.267(8) Uani 1 1 d D U . . .
H14A H 0.873409 0.682619 0.137025 0.401 Uiso 1 1 calc R U . . .
H14B H 0.944311 0.675273 0.117076 0.401 Uiso 1 1 calc R U . . .
H14C H 0.909692 0.719361 0.121990 0.401 Uiso 1 1 calc R U . . .
C15C C 0.9378(6) 0.7174(4) 0.0505(5) 0.247(7) Uani 1 1 d D U . . .
H15A H 0.927245 0.721705 0.026280 0.370 Uiso 1 1 calc R U . . .
H15B H 0.941922 0.742839 0.055390 0.370 Uiso 1 1 calc R U . . .
H15C H 0.976541 0.698751 0.050476 0.370 Uiso 1 1 calc R U . . .
O7C O 0.7099(3) 0.78895(17) 0.03394(16) 0.1222(19) Uani 1 1 d D U . . .
O8C O 0.7750(3) 0.82274(19) 0.0428(2) 0.145(2) Uani 1 1 d D U . . .
C16C C 0.7461(5) 0.8137(3) 0.0232(3) 0.138(3) Uani 1 1 d D U . . .
C17C C 0.7530(6) 0.8361(4) -0.0179(3) 0.186(5) Uani 1 1 d D U . . .
C18C C 0.7156(7) 0.8222(5) -0.0384(3) 0.238(7) Uani 1 1 d D U . . .
H18A H 0.672131 0.828507 -0.026867 0.357 Uiso 1 1 calc R U . . .
H18B H 0.723057 0.835665 -0.064471 0.357 Uiso 1 1 calc R U . . .
H18C H 0.727481 0.793253 -0.037023 0.357 Uiso 1 1 calc R U . . .
C19C C 0.8193(6) 0.8267(7) -0.0350(5) 0.360(13) Uani 1 1 d D U . . .
H19A H 0.842968 0.835827 -0.021485 0.540 Uiso 1 1 calc R U . . .
H19B H 0.831439 0.797778 -0.033637 0.540 Uiso 1 1 calc R U . . .
H19C H 0.827015 0.840190 -0.061085 0.540 Uiso 1 1 calc R U . . .
C20C C 0.7310(9) 0.8808(4) -0.0188(4) 0.269(8) Uani 1 1 d D U . . .
H20A H 0.687259 0.885630 -0.007288 0.404 Uiso 1 1 calc R U . . .
H20B H 0.753744 0.890326 -0.004942 0.404 Uiso 1 1 calc R U . . .
H20C H 0.737830 0.895117 -0.044621 0.404 Uiso 1 1 calc R U . . .
O9C O 0.8469(4) 0.8387(3) 0.0820(3) 0.201(3) Uani 1 1 d D U . . .
O10C O 0.8169(4) 0.8982(2) 0.0942(2) 0.175(3) Uani 1 1 d D U . . .
C21C C 0.8584(9) 0.8715(6) 0.0829(11) 0.194(8) Uani 0.432(19) 1 d D U P B 1
C22C C 0.9178(9) 0.8831(7) 0.0562(8) 0.221(9) Uani 0.432(19) 1 d D U P B 1
C23C C 0.9686(14) 0.8473(11) 0.0569(12) 0.295(18) Uani 0.432(19) 1 d D U P B 1
H23A H 0.975066 0.837912 0.082312 0.443 Uiso 0.432(19) 1 calc R U P B 1
H23B H 0.957452 0.825968 0.048606 0.443 Uiso 0.432(19) 1 calc R U P B 1
H23C H 1.006365 0.854896 0.040260 0.443 Uiso 0.432(19) 1 calc R U P B 1
C24C C 0.9333(18) 0.9164(12) 0.0696(12) 0.251(15) Uani 0.432(19) 1 d D U P B 1
H24A H 0.939786 0.906827 0.095012 0.376 Uiso 0.432(19) 1 calc R U P B 1
H24B H 0.970625 0.924766 0.053142 0.376 Uiso 0.432(19) 1 calc R U P B 1
H24C H 0.899538 0.939070 0.069412 0.376 Uiso 0.432(19) 1 calc R U P B 1
C25C C 0.9079(15) 0.8975(13) 0.0174(9) 0.255(13) Uani 0.432(19) 1 d D U P B 1
H25A H 0.874921 0.920734 0.016987 0.382 Uiso 0.432(19) 1 calc R U P B 1
H25B H 0.945570 0.905153 0.000717 0.382 Uiso 0.432(19) 1 calc R U P B 1
H25C H 0.896657 0.876225 0.009063 0.382 Uiso 0.432(19) 1 calc R U P B 1
O11C O 0.7771(4) 0.8025(2) 0.1491(3) 0.174(3) Uani 1 1 d D U . . .
O12C O 0.7611(4) 0.8616(3) 0.1634(2) 0.164(3) Uani 1 1 d D U . . .
C26C C 0.7730(7) 0.8252(4) 0.1713(3) 0.174(4) Uani 1 1 d D U . . .
C27C C 0.7885(7) 0.8059(5) 0.2094(4) 0.224(6) Uani 1 1 d D U . . .
C28C C 0.7934(9) 0.7621(4) 0.2149(5) 0.288(9) Uani 1 1 d D U . . .
H28A H 0.825046 0.751925 0.194829 0.432 Uiso 1 1 calc R U . . .
H28B H 0.804358 0.749655 0.238893 0.432 Uiso 1 1 calc R U . . .
H28C H 0.754117 0.755680 0.214797 0.432 Uiso 1 1 calc R U . . .
C29C C 0.8494(8) 0.8170(8) 0.2067(6) 0.439(16) Uani 1 1 d D U . . .
H29A H 0.845141 0.846024 0.203072 0.659 Uiso 1 1 calc R U . . .
H29B H 0.863532 0.804676 0.229754 0.659 Uiso 1 1 calc R U . . .
H29C H 0.879199 0.807342 0.185632 0.659 Uiso 1 1 calc R U . . .
C30C C 0.7415(9) 0.8243(5) 0.2386(4) 0.280(9) Uani 1 1 d D U . . .
H30A H 0.740642 0.853145 0.233312 0.419 Uiso 1 1 calc R U . . .
H30B H 0.701391 0.818879 0.238843 0.419 Uiso 1 1 calc R U . . .
H30C H 0.751632 0.812854 0.262939 0.419 Uiso 1 1 calc R U . . .
O13C O 0.7497(3) 0.9392(2) 0.1463(2) 0.164(3) Uani 1 1 d D U . . .
O14C O 0.6643(4) 0.97846(19) 0.1631(2) 0.143(2) Uani 1 1 d D U . . .
C31C C 0.7195(5) 0.9690(3) 0.1590(3) 0.128(3) Uani 1 1 d D U . . .
C32C C 0.7549(5) 0.9949(3) 0.1696(3) 0.161(4) Uani 1 1 d D U . . .
C33C C 0.7898(7) 1.0173(4) 0.1337(3) 0.267(9) Uani 1 1 d D U . . .
H33A H 0.816964 0.998151 0.118977 0.400 Uiso 1 1 calc R U . . .
H33B H 0.760750 1.034534 0.119343 0.400 Uiso 1 1 calc R U . . .
H33C H 0.814068 1.033731 0.139672 0.400 Uiso 1 1 calc R U . . .
C34C C 0.8031(7) 0.9670(4) 0.1892(4) 0.252(8) Uani 1 1 d D U . . .
H34A H 0.830873 0.950447 0.172082 0.379 Uiso 1 1 calc R U . . .
H34B H 0.826360 0.982879 0.196712 0.379 Uiso 1 1 calc R U . . .
H34C H 0.782937 0.949903 0.211216 0.379 Uiso 1 1 calc R U . . .
C35C C 0.7120(5) 1.0205(4) 0.1945(4) 0.203(6) Uani 1 1 d D U . . .
H35A H 0.734525 1.037287 0.201469 0.305 Uiso 1 1 calc R U . . .
H35B H 0.680898 1.037434 0.181634 0.305 Uiso 1 1 calc R U . . .
H35C H 0.692254 1.003683 0.216976 0.305 Uiso 1 1 calc R U . . .
O15C O 0.7107(4) 0.94182(19) 0.08403(18) 0.144(3) Uani 1 1 d D U . . .
O16C O 0.6164(4) 0.9728(2) 0.10326(19) 0.150(2) Uani 1 1 d D U . . .
C36C C 0.6653(5) 0.9680(3) 0.0798(2) 0.125(3) Uani 1 1 d D U . . .
C37C C 0.6733(6) 1.0012(3) 0.0449(3) 0.180(5) Uani 1 1 d D U . . .
C38C C 0.7182(9) 0.9856(4) 0.0137(3) 0.305(11) Uani 1 1 d D U . . .
H38A H 0.755841 0.972051 0.021860 0.457 Uiso 1 1 calc R U . . .
H38B H 0.701291 0.966758 0.005375 0.457 Uiso 1 1 calc R U . . .
H38C H 0.727235 1.007820 -0.006974 0.457 Uiso 1 1 calc R U . . .
C39C C 0.6997(11) 1.0324(4) 0.0554(4) 0.352(12) Uani 1 1 d D U . . .
H39A H 0.739805 1.020433 0.061093 0.528 Uiso 1 1 calc R U . . .
H39B H 0.704183 1.054983 0.034585 0.528 Uiso 1 1 calc R U . . .
H39C H 0.672099 1.041754 0.077324 0.528 Uiso 1 1 calc R U . . .
C40C C 0.6139(7) 1.0225(5) 0.0371(4) 0.314(10) Uani 1 1 d D U . . .
H40A H 0.587811 1.031470 0.059577 0.471 Uiso 1 1 calc R U . . .
H40B H 0.620183 1.045675 0.017080 0.471 Uiso 1 1 calc R U . . .
H40C H 0.594239 1.004613 0.029429 0.471 Uiso 1 1 calc R U . . .
O17C O 0.5440(4) 1.00578(18) 0.1620(2) 0.159(3) Uani 1 1 d D U . . .
O18C O 0.4473(3) 0.99529(18) 0.1818(2) 0.140(2) Uani 1 1 d D U . . .
C41C C 0.4876(5) 1.0170(2) 0.1709(3) 0.140(4) Uani 1 1 d D U . . .
C42C C 0.4653(6) 1.0621(3) 0.1677(4) 0.209(6) Uani 1 1 d D U . . .
C43C C 0.5156(7) 1.0841(4) 0.1493(6) 0.366(13) Uani 1 1 d D U . . .
H43A H 0.531423 1.079145 0.123798 0.549 Uiso 1 1 calc R U . . .
H43B H 0.500821 1.112662 0.148628 0.549 Uiso 1 1 calc R U . . .
H43C H 0.548333 1.075055 0.163078 0.549 Uiso 1 1 calc R U . . .
C44C C 0.4373(11) 1.0674(4) 0.2071(5) 0.390(14) Uani 1 1 d D U . . .
H44A H 0.404108 1.051846 0.217434 0.585 Uiso 1 1 calc R U . . .
H44B H 0.468512 1.058042 0.221956 0.585 Uiso 1 1 calc R U . . .
H44C H 0.421000 1.095649 0.207505 0.585 Uiso 1 1 calc R U . . .
C45C C 0.4139(10) 1.0731(5) 0.1471(7) 0.399(13) Uani 1 1 d D U . . .
H45A H 0.381482 1.057691 0.160431 0.599 Uiso 1 1 calc R U . . .
H45B H 0.397463 1.101677 0.145447 0.599 Uiso 1 1 calc R U . . .
H45C H 0.429575 1.067194 0.121921 0.599 Uiso 1 1 calc R U . . .
O19C O 0.5813(3) 0.9374(2) 0.21225(17) 0.133(2) Uani 1 1 d D U . . .
O20C O 0.4849(3) 0.92533(19) 0.23183(15) 0.124(2) Uani 1 1 d D U . . .
C46C C 0.5348(5) 0.9301(3) 0.2370(2) 0.121(3) Uani 1 1 d D U . . .
C47C C 0.5409(5) 0.9279(3) 0.2770(2) 0.146(3) Uani 1 1 d D U . . .
C48C C 0.5996(6) 0.9009(4) 0.2836(4) 0.199(6) Uani 1 1 d D U . . .
H48A H 0.634236 0.910847 0.265384 0.299 Uiso 1 1 calc R U . . .
H48B H 0.603907 0.900390 0.308795 0.299 Uiso 1 1 calc R U . . .
H48C H 0.598646 0.873807 0.281006 0.299 Uiso 1 1 calc R U . . .
C49C C 0.5427(6) 0.9700(3) 0.2801(3) 0.176(5) Uani 1 1 d D U . . .
H49A H 0.577352 0.979617 0.261551 0.265 Uiso 1 1 calc R U . . .
H49B H 0.504582 0.987471 0.275582 0.265 Uiso 1 1 calc R U . . .
H49C H 0.547172 0.970148 0.305062 0.265 Uiso 1 1 calc R U . . .
C50C C 0.4887(6) 0.9125(4) 0.3048(3) 0.205(6) Uani 1 1 d D U . . .
H50A H 0.450397 0.929876 0.300623 0.307 Uiso 1 1 calc R U . . .
H50B H 0.487993 0.885392 0.302104 0.307 Uiso 1 1 calc R U . . .
H50C H 0.493253 0.911975 0.329893 0.307 Uiso 1 1 calc R U . . .
O21C O 0.3677(3) 0.94416(17) 0.22161(17) 0.1219(19) Uani 1 1 d D U . . .
O22C O 0.3344(3) 0.88658(19) 0.23515(18) 0.137(2) Uani 1 1 d D U . . .
C51C C 0.3323(4) 0.9216(3) 0.2391(3) 0.127(3) Uani 1 1 d D U . . .
C52C C 0.2786(5) 0.9361(3) 0.2684(3) 0.164(4) Uani 1 1 d D U . . .
C53C C 0.2831(7) 0.9770(3) 0.2732(4) 0.251(8) Uani 1 1 d D U . . .
H53A H 0.321504 0.975667 0.280438 0.377 Uiso 1 1 calc R U . . .
H53B H 0.282152 0.995819 0.249598 0.377 Uiso 1 1 calc R U . . .
H53C H 0.248593 0.985953 0.292502 0.377 Uiso 1 1 calc R U . . .
C54C C 0.2832(8) 0.9060(4) 0.3037(3) 0.268(8) Uani 1 1 d D U . . .
H54A H 0.322467 0.904881 0.309948 0.402 Uiso 1 1 calc R U . . .
H54B H 0.249776 0.913985 0.324054 0.402 Uiso 1 1 calc R U . . .
H54C H 0.280539 0.879728 0.300080 0.402 Uiso 1 1 calc R U . . .
C55C C 0.2208(6) 0.9393(6) 0.2576(5) 0.287(9) Uani 1 1 d D U . . .
H55A H 0.219606 0.959093 0.234615 0.431 Uiso 1 1 calc R U . . .
H55B H 0.217375 0.913324 0.253467 0.431 Uiso 1 1 calc R U . . .
H55C H 0.186611 0.947581 0.277441 0.431 Uiso 1 1 calc R U . . .
O23C O 0.4097(3) 0.95084(19) 0.14325(17) 0.130(2) Uani 1 1 d D U . . .
O24C O 0.3542(3) 0.9010(2) 0.15938(17) 0.128(2) Uani 1 1 d D U . . .
C56C C 0.3684(5) 0.9345(3) 0.1399(2) 0.124(3) Uani 1 1 d D U . . .
C57C C 0.3310(6) 0.9586(3) 0.1116(3) 0.168(4) Uani 1 1 d D U . . .
C58C C 0.3556(7) 0.9955(4) 0.0895(4) 0.235(7) Uani 1 1 d D U . . .
H58A H 0.358100 1.011965 0.106530 0.352 Uiso 1 1 calc R U . . .
H58B H 0.396370 0.987854 0.074410 0.352 Uiso 1 1 calc R U . . .
H58C H 0.328224 1.010674 0.073171 0.352 Uiso 1 1 calc R U . . .
C59C C 0.2671(6) 0.9727(5) 0.1338(4) 0.286(9) Uani 1 1 d D U . . .
H59A H 0.270071 0.989509 0.150457 0.429 Uiso 1 1 calc R U . . .
H59B H 0.241272 0.988109 0.116677 0.429 Uiso 1 1 calc R U . . .
H59C H 0.249055 0.949511 0.148607 0.429 Uiso 1 1 calc R U . . .
C60C C 0.3268(9) 0.9331(4) 0.0864(4) 0.279(9) Uani 1 1 d D U . . .
H60A H 0.310707 0.909245 0.101223 0.418 Uiso 1 1 calc R U . . .
H60B H 0.299302 0.948088 0.070082 0.418 Uiso 1 1 calc R U . . .
H60C H 0.367449 0.925268 0.071321 0.418 Uiso 1 1 calc R U . . .
O25C O 0.3079(3) 0.8382(2) 0.1980(2) 0.151(2) Uani 1 1 d D U . . .
O26C O 0.3324(4) 0.7943(3) 0.1607(3) 0.198(3) Uani 1 1 d D U . . .
C61C C 0.2937(5) 0.8171(4) 0.1810(3) 0.176(4) Uani 1 1 d D U . . .
C62C C 0.2247(5) 0.8162(4) 0.1854(4) 0.203(5) Uani 1 1 d D U . . .
C63C C 0.2113(9) 0.8238(8) 0.1475(5) 0.397(14) Uani 1 1 d D U . . .
H63A H 0.221285 0.849731 0.133676 0.595 Uiso 1 1 calc R U . . .
H63B H 0.235902 0.802761 0.134060 0.595 Uiso 1 1 calc R U . . .
H63C H 0.167790 0.823745 0.149922 0.595 Uiso 1 1 calc R U . . .
C64C C 0.1868(7) 0.8498(6) 0.2038(6) 0.356(12) Uani 1 1 d D U . . .
H64A H 0.195700 0.875296 0.188171 0.535 Uiso 1 1 calc R U . . .
H64B H 0.143339 0.848827 0.207275 0.535 Uiso 1 1 calc R U . . .
H64C H 0.196349 0.847291 0.228103 0.535 Uiso 1 1 calc R U . . .
C65C C 0.2113(7) 0.7774(5) 0.2092(6) 0.367(13) Uani 1 1 d D U . . .
H65A H 0.236171 0.755485 0.197039 0.551 Uiso 1 1 calc R U . . .
H65B H 0.220869 0.774840 0.233430 0.551 Uiso 1 1 calc R U . . .
H65C H 0.167858 0.776376 0.212602 0.551 Uiso 1 1 calc R U . . .
O27C O 0.4048(3) 0.81184(17) 0.23142(16) 0.134(2) Uani 1 1 d D U . . .
O28C O 0.4147(4) 0.76081(18) 0.20319(18) 0.166(3) Uani 1 1 d D U . . .
C66C C 0.4102(5) 0.7751(2) 0.2316(2) 0.141(3) Uani 1 1 d D U . . .
C67C C 0.4048(5) 0.7455(3) 0.2684(2) 0.148(3) Uani 1 1 d D U . . .
C68C C 0.4002(5) 0.7660(3) 0.3003(3) 0.159(4) Uani 1 1 d D U . . .
H68A H 0.437713 0.776616 0.296659 0.238 Uiso 1 1 calc R U . . .
H68B H 0.365173 0.787908 0.301023 0.238 Uiso 1 1 calc R U . . .
H68C H 0.394533 0.746762 0.323745 0.238 Uiso 1 1 calc R U . . .
C69C C 0.4605(6) 0.7099(4) 0.2670(4) 0.224(6) Uani 1 1 d D U . . .
H69A H 0.498457 0.720207 0.263037 0.335 Uiso 1 1 calc R U . . .
H69B H 0.454979 0.690755 0.290508 0.335 Uiso 1 1 calc R U . . .
H69C H 0.462809 0.696583 0.246442 0.335 Uiso 1 1 calc R U . . .
C70C C 0.3470(5) 0.7294(4) 0.2744(3) 0.190(5) Uani 1 1 d D U . . .
H70A H 0.349447 0.716047 0.253874 0.285 Uiso 1 1 calc R U . . .
H70B H 0.341536 0.710313 0.297938 0.285 Uiso 1 1 calc R U . . .
H70C H 0.312176 0.751460 0.275217 0.285 Uiso 1 1 calc R U . . .
O29C O 0.4095(4) 0.7260(2) 0.1496(2) 0.184(3) Uani 1 1 d D U . . .
O30C O 0.4948(4) 0.6980(2) 0.1167(3) 0.200(4) Uani 1 1 d D U . . .
C71C C 0.4417(5) 0.6980(3) 0.1352(4) 0.178(5) Uani 1 1 d D U . . .
C72C C 0.4150(6) 0.6595(4) 0.1411(4) 0.213(6) Uani 1 1 d D U . . .
C73C C 0.3486(7) 0.6696(5) 0.1496(7) 0.370(13) Uani 1 1 d D U . . .
H73A H 0.334977 0.683655 0.170569 0.556 Uiso 1 1 calc R U . . .
H73B H 0.335024 0.686702 0.127741 0.556 Uiso 1 1 calc R U . . .
H73C H 0.331195 0.645033 0.156045 0.556 Uiso 1 1 calc R U . . .
C74C C 0.4352(11) 0.6337(6) 0.1755(5) 0.392(13) Uani 1 1 d D U . . .
H74A H 0.479924 0.626762 0.170164 0.588 Uiso 1 1 calc R U . . .
H74B H 0.421336 0.648413 0.196078 0.588 Uiso 1 1 calc R U . . .
H74C H 0.417510 0.609281 0.182380 0.588 Uiso 1 1 calc R U . . .
C75C C 0.4445(7) 0.6379(5) 0.1099(4) 0.283(9) Uani 1 1 d D U . . .
H75A H 0.488956 0.633002 0.107123 0.425 Uiso 1 1 calc R U . . .
H75B H 0.430081 0.612415 0.115158 0.425 Uiso 1 1 calc R U . . .
H75C H 0.433910 0.654084 0.086854 0.425 Uiso 1 1 calc R U . . .
O31C O 0.4190(4) 0.7978(2) 0.0998(2) 0.163(3) Uani 1 1 d D U . . .
O32C O 0.5052(4) 0.7690(3) 0.0659(2) 0.155(3) Uani 1 1 d D U . . .
C76C C 0.4529(5) 0.7887(3) 0.0687(3) 0.148(3) Uani 1 1 d D U . . .
C77C C 0.4233(5) 0.7998(4) 0.0348(3) 0.175(4) Uani 1 1 d D U . . .
C78C C 0.3969(6) 0.8439(4) 0.0294(4) 0.207(6) Uani 1 1 d D U . . .
H78A H 0.367484 0.849856 0.052082 0.310 Uiso 1 1 calc R U . . .
H78B H 0.429957 0.859360 0.023973 0.310 Uiso 1 1 calc R U . . .
H78C H 0.376284 0.851089 0.008532 0.310 Uiso 1 1 calc R U . . .
C79C C 0.3730(6) 0.7752(5) 0.0417(4) 0.234(7) Uani 1 1 d D U . . .
H79A H 0.342187 0.780741 0.063995 0.351 Uiso 1 1 calc R U . . .
H79B H 0.353840 0.782336 0.020185 0.351 Uiso 1 1 calc R U . . .
H79C H 0.390690 0.746764 0.045173 0.351 Uiso 1 1 calc R U . . .
C80C C 0.4690(6) 0.7898(4) 0.0001(3) 0.215(6) Uani 1 1 d D U . . .
H80A H 0.485612 0.761146 0.004119 0.322 Uiso 1 1 calc R U . . .
H80B H 0.448718 0.796685 -0.020872 0.322 Uiso 1 1 calc R U . . .
H80C H 0.502391 0.804956 -0.005431 0.322 Uiso 1 1 calc R U . . .
Ni1D Ni 0.44282(7) 0.50727(3) 0.66674(3) 0.0945(4) Uani 1 1 d . U . . .
Ni2D Ni 0.52667(6) 0.56125(3) 0.60855(3) 0.0887(4) Uani 1 1 d . . . . .
O5D O 0.4373(2) 0.56628(12) 0.63940(12) 0.0900(14) Uani 1 1 d . . . . .
H5DA H 0.428543 0.585094 0.656745 0.135 Uiso 1 1 calc R U . . .
H5DB H 0.406987 0.573832 0.623489 0.135 Uiso 1 1 calc R U . . .
Cl1D Cl 0.8137(2) 0.53426(13) 0.49770(14) 0.247(2) Uani 1 1 d D U . . .
O10D O 0.6102(3) 0.56552(14) 0.57476(13) 0.0887(14) Uani 1 1 d D U . . .
N1D N 0.7043(4) 0.5492(2) 0.5416(2) 0.114(2) Uani 1 1 d D U . . .
C9D C 0.6640(4) 0.5424(2) 0.5728(2) 0.106(2) Uani 1 1 d D U . . .
C10D C 0.6761(5) 0.5119(3) 0.6027(3) 0.131(3) Uani 1 1 d D U . . .
H10O H 0.645614 0.507286 0.624804 0.157 Uiso 1 1 calc R U . . .
C11D C 0.7324(6) 0.4893(4) 0.5991(4) 0.191(5) Uani 1 1 d D U . . .
H11G H 0.741482 0.469600 0.619747 0.229 Uiso 1 1 calc R U . . .
C12D C 0.7782(6) 0.4935(4) 0.5664(4) 0.201(6) Uani 1 1 d D U . . .
H12D H 0.816796 0.476438 0.562963 0.241 Uiso 1 1 calc R U . . .
C13D C 0.7603(5) 0.5255(4) 0.5399(3) 0.183(5) Uani 1 1 d D U . . .
Cl2D Cl 0.81679(19) 0.64549(15) 0.48333(14) 0.2293(19) Uani 1 1 d D U . . .
O17D O 0.6572(2) 0.64283(12) 0.42046(12) 0.0850(13) Uani 1 1 d D U . . .
N2D N 0.7286(4) 0.6516(2) 0.4460(2) 0.124(3) Uani 1 1 d D U . . .
C23D C 0.7096(4) 0.6525(3) 0.4171(2) 0.120(3) Uani 1 1 d D U . . .
C24D C 0.7473(6) 0.6626(4) 0.3802(3) 0.199(6) Uani 1 1 d D U . . .
H24P H 0.730256 0.669798 0.358788 0.239 Uiso 1 1 calc R U . . .
C25D C 0.8099(6) 0.6613(6) 0.3772(4) 0.257(7) Uani 1 1 d D U . . .
H25P H 0.835462 0.664766 0.353010 0.309 Uiso 1 1 calc R U . . .
C26D C 0.8370(7) 0.6554(6) 0.4075(4) 0.265(7) Uani 1 1 d D U . . .
H26D H 0.879023 0.654957 0.406003 0.318 Uiso 1 1 calc R U . . .
C27D C 0.7912(6) 0.6501(5) 0.4413(3) 0.214(6) Uani 1 1 d D U . . .
Cl3D Cl 0.36951(16) 0.66240(14) 0.37268(10) 0.1981(16) Uani 1 1 d D U . . .
O14D O 0.5396(2) 0.64235(12) 0.43182(12) 0.0781(12) Uani 1 1 d D U . . .
N3D N 0.4577(3) 0.65441(18) 0.40678(17) 0.0935(17) Uani 1 1 d D U . . .
C16D C 0.4813(4) 0.6579(2) 0.4335(2) 0.0849(19) Uani 1 1 d D U . . .
C17D C 0.4465(4) 0.6773(2) 0.4632(2) 0.109(3) Uani 1 1 d D U . . .
H17D H 0.464700 0.680659 0.481877 0.130 Uiso 1 1 calc R U . . .
C18D C 0.3868(5) 0.6908(3) 0.4639(3) 0.150(4) Uani 1 1 d D U . . .
H18M H 0.362560 0.702742 0.484248 0.181 Uiso 1 1 calc R U . . .
C19D C 0.3589(5) 0.6881(4) 0.4363(3) 0.179(5) Uani 1 1 d D U . . .
H19M H 0.316952 0.698212 0.436406 0.215 Uiso 1 1 calc R U . . .
C20D C 0.3986(5) 0.6691(3) 0.4085(3) 0.134(3) Uani 1 1 d D U . . .
Cl4D Cl 0.67702(17) 0.36674(8) 0.42407(11) 0.1858(14) Uani 1 1 d D U . . .
O21D O 0.6157(2) 0.50235(13) 0.36206(12) 0.0834(13) Uani 1 1 d D U . . .
N4D N 0.6540(4) 0.43966(19) 0.3871(2) 0.131(3) Uani 1 1 d D U . . .
C30D C 0.6616(4) 0.4773(2) 0.3729(2) 0.107(2) Uani 1 1 d D U . . .
C31D C 0.7185(4) 0.4888(3) 0.3703(3) 0.138(3) Uani 1 1 d D U . . .
H31G H 0.725811 0.514965 0.358834 0.166 Uiso 1 1 calc R U . . .
C32D C 0.7629(6) 0.4602(3) 0.3850(4) 0.183(5) Uani 1 1 d D U . . .
H32D H 0.801968 0.467134 0.381485 0.220 Uiso 1 1 calc R U . . .
C33D C 0.7541(6) 0.4219(3) 0.4046(4) 0.195(5) Uani 1 1 d D U . . .
H33M H 0.782935 0.403627 0.416947 0.234 Uiso 1 1 calc R U . . .
C34D C 0.6971(5) 0.4139(2) 0.4037(4) 0.154(4) Uani 1 1 d D U . . .
O1D O 0.4611(3) 0.38257(16) 0.70703(14) 0.124(2) Uani 1 1 d D U . . .
O2D O 0.4481(3) 0.44612(13) 0.68067(13) 0.0957(16) Uani 1 1 d D U . . .
C1D C 0.4597(5) 0.4184(2) 0.7074(2) 0.117(3) Uani 1 1 d D U . . .
C2D C 0.4667(7) 0.4295(3) 0.7416(2) 0.174(5) Uani 1 1 d D U . . .
H2DA H 0.464629 0.458455 0.737528 0.261 Uiso 1 1 calc R U . . .
H2DB H 0.433754 0.421507 0.762583 0.261 Uiso 1 1 calc R U . . .
H2DC H 0.506251 0.415931 0.747246 0.261 Uiso 1 1 calc R U . . .
O3D O 0.4984(3) 0.51454(16) 0.69611(14) 0.1142(18) Uani 1 1 d D U . . .
O4D O 0.5580(3) 0.55462(16) 0.65475(14) 0.1190(19) Uani 1 1 d D U . . .
C3D C 0.5392(5) 0.5355(3) 0.6871(2) 0.129(3) Uani 1 1 d D U . . .
C4D C 0.5697(7) 0.5403(4) 0.7171(3) 0.207(7) Uani 1 1 d D U . . .
H4DA H 0.600513 0.557445 0.705657 0.310 Uiso 1 1 calc R U . . .
H4DB H 0.538689 0.552358 0.736322 0.310 Uiso 1 1 calc R U . . .
H4DC H 0.589290 0.514021 0.728280 0.310 Uiso 1 1 calc R U . . .
O6D O 0.5258(2) 0.62222(13) 0.60021(13) 0.0945(14) Uani 0.412(8) 1 d D U P C 1
O7D O 0.4567(9) 0.6307(6) 0.6525(5) 0.109(6) Uani 0.412(8) 1 d D U P C 1
C5D C 0.5011(13) 0.6409(7) 0.6265(6) 0.115(6) Uani 0.412(8) 1 d D U P C 1
C6D C 0.5173(15) 0.6814(7) 0.6231(8) 0.130(10) Uani 0.412(8) 1 d D U P C 1
H6DA H 0.495049 0.692678 0.645173 0.195 Uiso 0.412(8) 1 calc R U P C 1
H6DB H 0.561336 0.678631 0.620921 0.195 Uiso 0.412(8) 1 calc R U P C 1
H6DC H 0.505908 0.699231 0.600852 0.195 Uiso 0.412(8) 1 calc R U P C 1
O8D O 0.4923(2) 0.56682(12) 0.56383(12) 0.0822(13) Uani 1 1 d D U . . .
O9D O 0.5372(2) 0.61361(12) 0.52155(12) 0.0793(12) Uani 1 1 d D U . . .
C7D C 0.5021(3) 0.58757(18) 0.53161(17) 0.0749(18) Uani 1 1 d D U . . .
C8D C 0.4698(4) 0.5801(2) 0.50487(19) 0.093(2) Uani 1 1 d D U . . .
H8DA H 0.480454 0.597665 0.480753 0.140 Uiso 1 1 calc R U . . .
H8DB H 0.482332 0.552215 0.501765 0.140 Uiso 1 1 calc R U . . .
H8DC H 0.425550 0.585541 0.514592 0.140 Uiso 1 1 calc R U . . .
O11D O 0.5707(2) 0.68430(13) 0.53412(14) 0.0872(14) Uani 1 1 d D U . . .
O12D O 0.5772(3) 0.68646(13) 0.47405(13) 0.1039(17) Uani 1 1 d D U . . .
C14D C 0.5673(4) 0.70246(18) 0.5024(2) 0.088(2) Uani 1 1 d D U . . .
C15D C 0.5507(5) 0.74775(19) 0.4959(2) 0.121(3) Uani 1 1 d D U . . .
H15M H 0.549712 0.758078 0.469638 0.181 Uiso 1 1 calc R U . . .
H15N H 0.510343 0.755550 0.511442 0.181 Uiso 1 1 calc R U . . .
H15O H 0.581213 0.758796 0.502464 0.181 Uiso 1 1 calc R U . . .
O15D O 0.6113(2) 0.57176(12) 0.46525(12) 0.0840(13) Uani 1 1 d D U . . .
O16D O 0.6161(2) 0.57356(11) 0.40517(12) 0.0752(12) Uani 1 1 d D U . . .
C21D C 0.6139(3) 0.55548(18) 0.43902(19) 0.0776(18) Uani 1 1 d D U . . .
C22D C 0.6101(4) 0.51164(18) 0.4484(2) 0.098(2) Uani 1 1 d D U . . .
H22A H 0.612605 0.502102 0.425624 0.147 Uiso 1 1 calc R U . . .
H22B H 0.644057 0.496774 0.459934 0.147 Uiso 1 1 calc R U . . .
H22C H 0.571245 0.507555 0.465801 0.147 Uiso 1 1 calc R U . . .
O18D O 0.6758(2) 0.62961(13) 0.34085(13) 0.0908(14) Uani 1 1 d D U . . .
O19D O 0.6607(3) 0.57544(14) 0.32544(13) 0.1011(17) Uani 1 1 d D U . . .
C28D C 0.6896(4) 0.6033(2) 0.3217(2) 0.101(3) Uani 1 1 d D U . . .
C29D C 0.7444(4) 0.6067(3) 0.2891(2) 0.139(4) Uani 1 1 d D U . . .
H29M H 0.751075 0.584517 0.276055 0.209 Uiso 1 1 calc R U . . .
H29N H 0.736705 0.632039 0.271948 0.209 Uiso 1 1 calc R U . . .
H29O H 0.780850 0.605808 0.298394 0.209 Uiso 1 1 calc R U . . .
O22D O 0.5076(2) 0.54815(12) 0.39858(11) 0.0779(12) Uani 1 1 d D U . . .
O23D O 0.4838(2) 0.49871(12) 0.37961(11) 0.0844(13) Uani 1 1 d D U . . .
C35D C 0.4756(3) 0.5226(2) 0.40269(17) 0.0803(19) Uani 1 1 d D U . . .
C36D C 0.4228(4) 0.5208(2) 0.4355(2) 0.098(2) Uani 1 1 d D U . . .
H36A H 0.401084 0.499614 0.435698 0.147 Uiso 1 1 calc R U . . .
H36B H 0.437801 0.515293 0.458459 0.147 Uiso 1 1 calc R U . . .
H36C H 0.394779 0.546470 0.433868 0.147 Uiso 1 1 calc R U . . .
Cr1E Cr 0.7229(3) 0.9009(2) 0.4399(2) 0.0903(16) Uani 0.395(3) 1 d D U P A 2
Cr2E Cr 0.8562(3) 0.88414(16) 0.37775(16) 0.0906(14) Uani 0.395(3) 1 d D U P A
2
Cr3E Cr 0.9929(3) 0.82730(17) 0.38752(14) 0.1098(16) Uani 0.395(3) 1 d D U P A
2
Cr4E Cr 1.0488(2) 0.78586(16) 0.46516(13) 0.1024(15) Uani 0.395(3) 1 d D U P A
2
Cr5E Cr 1.0085(3) 0.80367(19) 0.55248(16) 0.1005(16) Uani 0.395(3) 1 d D U P A
2
Cr6E Cr 0.8840(5) 0.8473(4) 0.6097(4) 0.112(2) Uani 0.395(3) 1 d D U P A 2
Cr7E Cr 0.7343(5) 0.8743(4) 0.6060(4) 0.096(3) Uani 0.395(3) 1 d D U P A 2
Cr8E Cr 0.6663(7) 0.8980(5) 0.5325(3) 0.087(2) Uani 0.395(3) 1 d D U P A 2
Ni1E Ni 0.7229(3) 0.9009(2) 0.4399(2) 0.0903(16) Uani 0.0564(5) 1 d D U P A 2
Ni2E Ni 0.8562(3) 0.88414(16) 0.37775(16) 0.0906(14) Uani 0.0564(5) 1 d D U P A
2
Ni3E Ni 0.9929(3) 0.82730(17) 0.38752(14) 0.1098(16) Uani 0.0564(5) 1 d D U P A
2
Ni4E Ni 1.0488(2) 0.78586(16) 0.46516(13) 0.1024(15) Uani 0.0564(5) 1 d D U P A
2
Ni5E Ni 1.0085(3) 0.80367(19) 0.55248(16) 0.1005(16) Uani 0.0564(5) 1 d D U P A
2
Ni6E Ni 0.8840(5) 0.8473(4) 0.6097(4) 0.112(2) Uani 0.0564(5) 1 d D U P A 2
Ni7E Ni 0.7343(5) 0.8743(4) 0.6060(4) 0.096(3) Uani 0.0564(5) 1 d D U P A 2
Ni8E Ni 0.6663(7) 0.8980(5) 0.5325(3) 0.087(2) Uani 0.0564(5) 1 d D U P A 2
F1E F 0.8121(5) 0.8958(5) 0.4248(4) 0.081(3) Uani 0.451(4) 1 d D U P A 2
F2E F 0.9059(6) 0.8405(4) 0.4026(4) 0.097(4) Uani 0.451(4) 1 d D U P A 2
F3E F 1.0024(7) 0.8287(4) 0.4359(3) 0.099(4) Uani 0.451(4) 1 d D U P A 2
F4E F 0.9880(5) 0.7957(5) 0.5084(3) 0.097(4) Uani 0.451(4) 1 d D U P A 2
F5E F 0.9346(6) 0.8411(5) 0.5609(4) 0.096(4) Uani 0.451(4) 1 d D U P A 2
F6E F 0.8159(7) 0.8425(8) 0.5910(8) 0.100(4) Uani 0.451(4) 1 d D U P A 2
F7E F 0.7356(9) 0.8938(10) 0.5544(4) 0.076(4) Uani 0.451(4) 1 d D U P A 2
F8E F 0.7275(9) 0.8763(5) 0.4905(3) 0.078(4) Uani 0.451(4) 1 d D U P A 2
O1E O 0.7144(6) 0.9294(5) 0.3899(4) 0.121(4) Uani 0.451(4) 1 d D U P A 2
O2E O 0.8069(6) 0.9284(4) 0.3527(4) 0.109(4) Uani 0.451(4) 1 d D U P A 2
C1E C 0.7496(7) 0.9407(6) 0.3603(5) 0.129(6) Uani 0.451(4) 1 d D U P A 2
C2E C 0.7248(8) 0.9791(6) 0.3350(5) 0.162(7) Uani 0.451(4) 1 d D U P A 2
C3E C 0.6570(8) 0.9866(9) 0.3453(7) 0.199(12) Uani 0.451(4) 1 d D U P A 2
H3EA H 0.643391 0.990929 0.371041 0.299 Uiso 0.451(4) 1 calc R U P A 2
H3EB H 0.641164 1.010301 0.328631 0.299 Uiso 0.451(4) 1 calc R U P A 2
H3EC H 0.641641 0.963474 0.343077 0.299 Uiso 0.451(4) 1 calc R U P A 2
C4E C 0.7459(14) 0.9725(10) 0.2956(6) 0.227(13) Uani 0.451(4) 1 d D U P A 2
H4EA H 0.790651 0.967557 0.288879 0.341 Uiso 0.451(4) 1 calc R U P A 2
H4EB H 0.730605 0.949340 0.293323 0.341 Uiso 0.451(4) 1 calc R U P A 2
H4EC H 0.730128 0.996167 0.278877 0.341 Uiso 0.451(4) 1 calc R U P A 2
C5E C 0.7528(15) 1.0127(7) 0.3387(9) 0.249(14) Uani 0.451(4) 1 d D U P A 2
H5EA H 0.797432 1.006055 0.331557 0.374 Uiso 0.451(4) 1 calc R U P A 2
H5EB H 0.738469 1.037292 0.322455 0.374 Uiso 0.451(4) 1 calc R U P A 2
H5EC H 0.740672 1.016600 0.364603 0.374 Uiso 0.451(4) 1 calc R U P A 2
O3E O 0.7308(8) 0.8474(5) 0.4274(4) 0.099(4) Uani 0.451(4) 1 d D U P A 2
O4E O 0.8055(6) 0.8467(4) 0.3772(4) 0.099(4) Uani 0.451(4) 1 d D U P A 2
C6E C 0.7578(8) 0.8357(6) 0.3980(5) 0.107(5) Uani 0.451(4) 1 d D U P A 2
C7E C 0.7247(9) 0.8086(5) 0.3864(5) 0.129(6) Uani 0.451(4) 1 d D U P A 2
C8E C 0.7005(12) 0.7782(6) 0.4196(6) 0.147(9) Uani 0.451(4) 1 d D U P A 2
H8EA H 0.672977 0.792096 0.438920 0.220 Uiso 0.451(4) 1 calc R U P A 2
H8EB H 0.678068 0.761974 0.411880 0.220 Uiso 0.451(4) 1 calc R U P A 2
H8EC H 0.734706 0.760986 0.429474 0.220 Uiso 0.451(4) 1 calc R U P A 2
C9E C 0.6722(12) 0.8343(8) 0.3701(9) 0.203(12) Uani 0.451(4) 1 d D U P A 2
H9EA H 0.643641 0.848448 0.388857 0.305 Uiso 0.451(4) 1 calc R U P A 2
H9EB H 0.688093 0.853692 0.348454 0.305 Uiso 0.451(4) 1 calc R U P A 2
H9EC H 0.650873 0.817376 0.362349 0.305 Uiso 0.451(4) 1 calc R U P A 2
C10E C 0.7667(12) 0.7877(7) 0.3567(6) 0.156(9) Uani 0.451(4) 1 d D U P A 2
H10J H 0.782178 0.807532 0.335371 0.235 Uiso 0.451(4) 1 calc R U P A 2
H10K H 0.801051 0.770499 0.366512 0.235 Uiso 0.451(4) 1 calc R U P A 2
H10L H 0.744413 0.771486 0.348917 0.235 Uiso 0.451(4) 1 calc R U P A 2
O5E O 0.9022(7) 0.8711(4) 0.3295(4) 0.110(4) Uani 0.451(4) 1 d D U P A 2
O6E O 0.9849(10) 0.8261(8) 0.3376(6) 0.139(5) Uani 0.451(4) 1 d D U P A 2
C11E C 0.9460(10) 0.8451(7) 0.3186(5) 0.124(6) Uani 0.451(4) 1 d D U P A 2
C12E C 0.9562(10) 0.8356(6) 0.2798(5) 0.168(7) Uani 0.451(4) 1 d D U P A 2
C13E C 0.9133(12) 0.8642(8) 0.2585(6) 0.221(11) Uani 0.451(4) 1 d D U P A 2
H13J H 0.871131 0.863422 0.272629 0.332 Uiso 0.451(4) 1 calc R U P A 2
H13K H 0.922026 0.891198 0.254580 0.332 Uiso 0.451(4) 1 calc R U P A 2
H13L H 0.918370 0.856653 0.234419 0.332 Uiso 0.451(4) 1 calc R U P A 2
C14E C 0.9421(16) 0.7929(7) 0.2870(10) 0.233(13) Uani 0.451(4) 1 d D U P A 2
H14J H 0.899247 0.792793 0.299835 0.349 Uiso 0.451(4) 1 calc R U P A 2
H14K H 0.949579 0.784151 0.263234 0.349 Uiso 0.451(4) 1 calc R U P A 2
H14L H 0.968612 0.774749 0.302537 0.349 Uiso 0.451(4) 1 calc R U P A 2
C15E C 1.0214(10) 0.8348(10) 0.2604(7) 0.185(10) Uani 0.451(4) 1 d D U P A 2
H15J H 1.047353 0.815643 0.275614 0.278 Uiso 0.451(4) 1 calc R U P A 2
H15K H 1.028029 0.826899 0.236303 0.278 Uiso 0.451(4) 1 calc R U P A 2
H15L H 1.031686 0.861443 0.256465 0.278 Uiso 0.451(4) 1 calc R U P A 2
O7E O 0.9109(7) 0.9215(5) 0.3734(6) 0.094(4) Uani 0.451(4) 1 d D U P A 2
O8E O 1.0014(9) 0.8830(5) 0.3709(6) 0.110(5) Uani 0.451(4) 1 d D U P A 2
C16E C 0.9674(8) 0.9157(6) 0.3654(9) 0.102(6) Uani 0.451(4) 1 d D U P A 2
C17E C 0.9989(9) 0.9511(6) 0.3430(8) 0.118(7) Uani 0.451(4) 1 d D U P A 2
C18E C 0.9513(15) 0.9887(7) 0.3421(11) 0.159(12) Uani 0.451(4) 1 d D U P A 2
H18J H 0.919819 0.986033 0.330058 0.239 Uiso 0.451(4) 1 calc R U P A 2
H18K H 0.932494 0.992877 0.367531 0.239 Uiso 0.451(4) 1 calc R U P A 2
H18L H 0.970765 1.011574 0.327973 0.239 Uiso 0.451(4) 1 calc R U P A 2
C19E C 1.0254(16) 0.9418(9) 0.3043(8) 0.170(12) Uani 0.451(4) 1 d D U P A 2
H19J H 0.992213 0.940576 0.293013 0.255 Uiso 0.451(4) 1 calc R U P A 2
H19K H 1.048119 0.962723 0.288961 0.255 Uiso 0.451(4) 1 calc R U P A 2
H19L H 1.053060 0.916031 0.305942 0.255 Uiso 0.451(4) 1 calc R U P A 2
C20E C 1.0484(17) 0.9532(13) 0.3610(14) 0.172(12) Uani 0.451(4) 1 d D U P A 2
H20J H 1.078076 0.928295 0.360952 0.258 Uiso 0.451(4) 1 calc R U P A 2
H20K H 1.068942 0.975638 0.347090 0.258 Uiso 0.451(4) 1 calc R U P A 2
H20L H 1.030672 0.956941 0.386649 0.258 Uiso 0.451(4) 1 calc R U P A 2
O9E O 1.0801(7) 0.8114(5) 0.3713(4) 0.140(5) Uani 0.451(4) 1 d D U P A 2
O10E O 1.1103(7) 0.7740(5) 0.4216(4) 0.122(5) Uani 0.451(4) 1 d D U P A 2
C21E C 1.1201(8) 0.7890(7) 0.3875(4) 0.141(8) Uani 0.451(4) 1 d D U P A 2
C22E C 1.1838(8) 0.7758(6) 0.3630(6) 0.182(9) Uani 0.451(4) 1 d D U P A 2
C23E C 1.1986(12) 0.8063(7) 0.3291(7) 0.194(12) Uani 0.451(4) 1 d D U P A 2
H23M H 1.164755 0.813404 0.316172 0.291 Uiso 0.451(4) 1 calc R U P A 2
H23N H 1.204811 0.830112 0.336047 0.291 Uiso 0.451(4) 1 calc R U P A 2
H23O H 1.235958 0.795488 0.312551 0.291 Uiso 0.451(4) 1 calc R U P A 2
C24E C 1.1792(13) 0.7391(8) 0.3491(9) 0.255(14) Uani 0.451(4) 1 d D U P A 2
H24M H 1.148068 0.746271 0.334174 0.383 Uiso 0.451(4) 1 calc R U P A 2
H24N H 1.218773 0.729331 0.333875 0.383 Uiso 0.451(4) 1 calc R U P A 2
H24O H 1.167745 0.718071 0.370487 0.383 Uiso 0.451(4) 1 calc R U P A 2
C25E C 1.2315(12) 0.7624(12) 0.3852(9) 0.249(13) Uani 0.451(4) 1 d D U P A 2
H25M H 1.218041 0.742408 0.407038 0.374 Uiso 0.451(4) 1 calc R U P A 2
H25N H 1.269611 0.750640 0.369950 0.374 Uiso 0.451(4) 1 calc R U P A 2
H25O H 1.238464 0.785264 0.393446 0.374 Uiso 0.451(4) 1 calc R U P A 2
O11E O 0.9860(9) 0.7708(5) 0.4021(5) 0.136(5) Uani 0.451(4) 1 d D U P A 2
O12E O 1.0040(12) 0.7456(6) 0.4591(5) 0.121(5) Uani 0.451(4) 1 d D U P A 2
C26E C 0.9860(12) 0.7451(6) 0.4312(5) 0.134(6) Uani 0.451(4) 1 d D U P A 2
C27E C 0.9609(10) 0.7076(6) 0.4317(6) 0.186(8) Uani 0.451(4) 1 d D U P A 2
C28E C 0.9976(14) 0.6912(8) 0.3983(7) 0.214(12) Uani 0.451(4) 1 d D U P A 2
H28J H 0.995258 0.711834 0.375983 0.321 Uiso 0.451(4) 1 calc R U P A 2
H28K H 1.040309 0.682739 0.400493 0.321 Uiso 0.451(4) 1 calc R U P A 2
H28L H 0.981424 0.668273 0.396450 0.321 Uiso 0.451(4) 1 calc R U P A 2
C29E C 0.8948(11) 0.7231(9) 0.4268(10) 0.227(13) Uani 0.451(4) 1 d D U P A 2
H29J H 0.895142 0.741599 0.402996 0.340 Uiso 0.451(4) 1 calc R U P A 2
H29K H 0.875722 0.700533 0.427173 0.340 Uiso 0.451(4) 1 calc R U P A 2
H29L H 0.871590 0.736893 0.447174 0.340 Uiso 0.451(4) 1 calc R U P A 2
C30E C 0.9603(15) 0.6797(7) 0.4676(7) 0.178(10) Uani 0.451(4) 1 d D U P A 2
H30J H 0.935053 0.693154 0.487766 0.267 Uiso 0.451(4) 1 calc R U P A 2
H30K H 0.943183 0.656494 0.467344 0.267 Uiso 0.451(4) 1 calc R U P A 2
H30L H 1.002068 0.670960 0.471387 0.267 Uiso 0.451(4) 1 calc R U P A 2
O13E O 1.0966(7) 0.7427(4) 0.4942(4) 0.122(4) Uani 0.451(4) 1 d D U P A 2
O14E O 1.0843(7) 0.7649(5) 0.5460(5) 0.126(5) Uani 0.451(4) 1 d D U P A 2
C31E C 1.1075(14) 0.7399(7) 0.5253(6) 0.125(7) Uani 0.451(4) 1 d D U P A 2
C32E C 1.1562(8) 0.7049(5) 0.5367(5) 0.159(7) Uani 0.451(4) 1 d D U P A 2
C33E C 1.1347(12) 0.6661(6) 0.5392(10) 0.229(12) Uani 0.451(4) 1 d D U P A 2
H33J H 1.126141 0.665590 0.515322 0.343 Uiso 0.451(4) 1 calc R U P A 2
H33K H 1.166751 0.643560 0.545120 0.343 Uiso 0.451(4) 1 calc R U P A 2
H33L H 1.097515 0.664185 0.558793 0.343 Uiso 0.451(4) 1 calc R U P A 2
C34E C 1.2118(10) 0.7045(9) 0.5054(7) 0.252(17) Uani 0.451(4) 1 d D U P A 2
H34J H 1.200591 0.702882 0.482604 0.378 Uiso 0.451(4) 1 calc R U P A 2
H34K H 1.228561 0.728930 0.501508 0.378 Uiso 0.451(4) 1 calc R U P A 2
H34L H 1.242674 0.681260 0.511685 0.378 Uiso 0.451(4) 1 calc R U P A 2
C35E C 1.1699(16) 0.7073(9) 0.5724(7) 0.213(12) Uani 0.451(4) 1 d D U P A 2
H35J H 1.132387 0.707550 0.591943 0.319 Uiso 0.451(4) 1 calc R U P A 2
H35K H 1.200268 0.684152 0.579485 0.319 Uiso 0.451(4) 1 calc R U P A 2
H35L H 1.186155 0.731822 0.569308 0.319 Uiso 0.451(4) 1 calc R U P A 2
O15E O 1.0975(8) 0.8229(5) 0.4685(4) 0.106(4) Uani 0.451(4) 1 d D U P A 2
O16E O 1.0565(9) 0.8457(5) 0.5220(5) 0.102(4) Uani 0.451(4) 1 d D U P A 2
C36E C 1.0945(11) 0.8436(8) 0.4919(6) 0.104(5) Uani 0.451(4) 1 d D U P A 2
C37E C 1.1443(9) 0.8702(6) 0.4811(6) 0.136(6) Uani 0.451(4) 1 d D U P A 2
C38E C 1.1446(18) 0.8918(11) 0.4416(7) 0.196(12) Uani 0.451(4) 1 d D U P A 2
H38J H 1.152235 0.872371 0.425388 0.294 Uiso 0.451(4) 1 calc R U P A 2
H38K H 1.104869 0.908996 0.440599 0.294 Uiso 0.451(4) 1 calc R U P A 2
H38L H 1.176822 0.908202 0.433327 0.294 Uiso 0.451(4) 1 calc R U P A 2
C39E C 1.2038(10) 0.8408(8) 0.4823(10) 0.211(13) Uani 0.451(4) 1 d D U P A 2
H39J H 1.209658 0.822863 0.464788 0.317 Uiso 0.451(4) 1 calc R U P A 2
H39K H 1.237976 0.855423 0.475375 0.317 Uiso 0.451(4) 1 calc R U P A 2
H39L H 1.201956 0.825058 0.507528 0.317 Uiso 0.451(4) 1 calc R U P A 2
C40E C 1.1328(13) 0.8982(8) 0.5072(8) 0.149(9) Uani 0.451(4) 1 d D U P A 2
H40J H 1.132974 0.882949 0.532441 0.224 Uiso 0.451(4) 1 calc R U P A 2
H40K H 1.164946 0.914600 0.499547 0.224 Uiso 0.451(4) 1 calc R U P A 2
H40L H 1.092994 0.915394 0.506820 0.224 Uiso 0.451(4) 1 calc R U P A 2
O17E O 1.0320(8) 0.8134(5) 0.5961(5) 0.128(4) Uani 0.451(4) 1 d D U P A 2
O18E O 0.9557(8) 0.8518(7) 0.6271(6) 0.134(5) Uani 0.451(4) 1 d D U P A 2
C41E C 1.0117(9) 0.8370(11) 0.6186(8) 0.139(6) Uani 0.451(4) 1 d D U P A 2
C42E C 1.0526(10) 0.8405(7) 0.6440(6) 0.170(7) Uani 0.451(4) 1 d D U P A 2
C43E C 1.1180(10) 0.8342(12) 0.6250(8) 0.261(14) Uani 0.451(4) 1 d D U P A 2
H43J H 1.128659 0.808674 0.616453 0.391 Uiso 0.451(4) 1 calc R U P A 2
H43K H 1.125478 0.855891 0.603662 0.391 Uiso 0.451(4) 1 calc R U P A 2
H43L H 1.143129 0.833827 0.642464 0.391 Uiso 0.451(4) 1 calc R U P A 2
C44E C 1.0439(16) 0.8050(9) 0.6757(8) 0.246(14) Uani 0.451(4) 1 d D U P A 2
H44J H 1.000982 0.807843 0.689144 0.369 Uiso 0.451(4) 1 calc R U P A 2
H44K H 1.055005 0.780327 0.665606 0.369 Uiso 0.451(4) 1 calc R U P A 2
H44L H 1.069957 0.803816 0.692819 0.369 Uiso 0.451(4) 1 calc R U P A 2
C45E C 1.0301(17) 0.8782(9) 0.6585(11) 0.240(11) Uani 0.451(4) 1 d D U P A 2
H45J H 0.986618 0.879770 0.670491 0.360 Uiso 0.451(4) 1 calc R U P A 2
H45K H 1.053207 0.878842 0.676675 0.360 Uiso 0.451(4) 1 calc R U P A 2
H45L H 1.035557 0.900906 0.637874 0.360 Uiso 0.451(4) 1 calc R U P A 2
O19E O 0.9643(7) 0.7608(5) 0.5836(4) 0.113(4) Uani 0.451(4) 1 d D U P A 2
O20E O 0.8966(14) 0.7902(7) 0.6268(8) 0.123(6) Uani 0.451(4) 1 d D U P A 2
C46E C 0.9293(13) 0.7594(6) 0.6154(6) 0.133(8) Uani 0.451(4) 1 d D U P A 2
C47E C 0.9152(12) 0.7198(7) 0.6411(7) 0.168(8) Uani 0.451(4) 1 d D U P A 2
C48E C 0.954(2) 0.6835(8) 0.6280(12) 0.230(16) Uani 0.451(4) 1 d D U P A 2
H48J H 0.997293 0.684939 0.625043 0.345 Uiso 0.451(4) 1 calc R U P A 2
H48K H 0.944079 0.659715 0.646306 0.345 Uiso 0.451(4) 1 calc R U P A 2
H48L H 0.946751 0.682054 0.604062 0.345 Uiso 0.451(4) 1 calc R U P A 2
C49E C 0.9237(14) 0.7216(12) 0.6793(8) 0.199(11) Uani 0.451(4) 1 d D U P A 2
H49J H 0.897855 0.745587 0.687565 0.299 Uiso 0.451(4) 1 calc R U P A 2
H49K H 0.912225 0.697895 0.697177 0.299 Uiso 0.451(4) 1 calc R U P A 2
H49L H 0.966660 0.722573 0.677626 0.299 Uiso 0.451(4) 1 calc R U P A 2
C50E C 0.8481(12) 0.7194(12) 0.6463(8) 0.184(12) Uani 0.451(4) 1 d D U P A 2
H50J H 0.824086 0.743667 0.654884 0.276 Uiso 0.451(4) 1 calc R U P A 2
H50K H 0.839557 0.718298 0.622501 0.276 Uiso 0.451(4) 1 calc R U P A 2
H50L H 0.836885 0.695959 0.664746 0.276 Uiso 0.451(4) 1 calc R U P A 2
O21E O 0.8314(10) 0.8512(8) 0.6592(7) 0.132(5) Uani 0.451(4) 1 d D U P A 2
O22E O 0.7361(13) 0.8535(11) 0.6546(8) 0.117(6) Uani 0.451(4) 1 d D U P A 2
C51E C 0.7754(11) 0.8531(11) 0.6721(6) 0.139(6) Uani 0.451(4) 1 d D U P A 2
C52E C 0.7549(11) 0.8459(8) 0.7149(6) 0.192(8) Uani 0.451(4) 1 d D U P A 2
C53E C 0.8059(15) 0.8513(13) 0.7305(9) 0.242(14) Uani 0.451(4) 1 d D U P A 2
H53J H 0.814511 0.878470 0.720964 0.363 Uiso 0.451(4) 1 calc R U P A 2
H53K H 0.793689 0.846807 0.757679 0.363 Uiso 0.451(4) 1 calc R U P A 2
H53L H 0.842587 0.832090 0.722848 0.363 Uiso 0.451(4) 1 calc R U P A 2
C54E C 0.6982(14) 0.8763(11) 0.7253(9) 0.233(14) Uani 0.451(4) 1 d D U P A 2
H54J H 0.665400 0.872420 0.715004 0.349 Uiso 0.451(4) 1 calc R U P A 2
H54K H 0.685107 0.872727 0.752462 0.349 Uiso 0.451(4) 1 calc R U P A 2
H54L H 0.707339 0.903246 0.715157 0.349 Uiso 0.451(4) 1 calc R U P A 2
C55E C 0.738(2) 0.8051(9) 0.7278(8) 0.262(13) Uani 0.451(4) 1 d D U P A 2
H55J H 0.704523 0.803755 0.716602 0.393 Uiso 0.451(4) 1 calc R U P A 2
H55K H 0.773374 0.785070 0.720105 0.393 Uiso 0.451(4) 1 calc R U P A 2
H55L H 0.724477 0.799787 0.754936 0.393 Uiso 0.451(4) 1 calc R U P A 2
O23E O 0.8704(14) 0.9079(8) 0.5911(9) 0.111(5) Uani 0.451(4) 1 d D U P A 2
O24E O 0.7697(13) 0.9219(10) 0.6080(9) 0.109(6) Uani 0.451(4) 1 d D U P A 2
C56E C 0.8217(12) 0.9312(7) 0.5977(12) 0.116(6) Uani 0.451(4) 1 d D U P A 2
C57E C 0.8210(11) 0.9758(7) 0.5951(7) 0.149(7) Uani 0.451(4) 1 d D U P A 2
C58E C 0.7760(16) 0.9995(11) 0.5721(9) 0.179(10) Uani 0.451(4) 1 d D U P A 2
H58J H 0.735248 0.992983 0.584065 0.269 Uiso 0.451(4) 1 calc R U P A 2
H58K H 0.774970 1.028024 0.570074 0.269 Uiso 0.451(4) 1 calc R U P A 2
H58L H 0.788430 0.992755 0.547193 0.269 Uiso 0.451(4) 1 calc R U P A 2
C59E C 0.8042(15) 0.9825(10) 0.6346(7) 0.204(11) Uani 0.451(4) 1 d D U P A 2
H59J H 0.763539 0.975879 0.646527 0.306 Uiso 0.451(4) 1 calc R U P A 2
H59K H 0.834236 0.965427 0.648252 0.306 Uiso 0.451(4) 1 calc R U P A 2
H59L H 0.803888 1.010526 0.634658 0.306 Uiso 0.451(4) 1 calc R U P A 2
C60E C 0.8831(13) 0.9859(11) 0.5766(10) 0.165(11) Uani 0.451(4) 1 d D U P A 2
H60J H 0.912557 0.970569 0.591494 0.248 Uiso 0.451(4) 1 calc R U P A 2
H60K H 0.895352 0.979200 0.551718 0.248 Uiso 0.451(4) 1 calc R U P A 2
H60L H 0.881893 1.014469 0.574599 0.248 Uiso 0.451(4) 1 calc R U P A 2
O25E O 0.6427(12) 0.9067(12) 0.6189(7) 0.109(6) Uani 0.451(4) 1 d D U P A 2
O26E O 0.6036(10) 0.9137(5) 0.5703(6) 0.112(5) Uani 0.451(4) 1 d D U P A 2
C61E C 0.6082(13) 0.9258(10) 0.5977(7) 0.108(6) Uani 0.451(4) 1 d D U P A 2
C62E C 0.5544(11) 0.9579(7) 0.6125(7) 0.140(7) Uani 0.451(4) 1 d D U P A 2
C63E C 0.580(2) 0.9962(10) 0.6044(14) 0.158(11) Uani 0.451(4) 1 d D U P A 2
H63J H 0.594167 1.004356 0.577469 0.237 Uiso 0.451(4) 1 calc R U P A 2
H63K H 0.548563 1.017189 0.614179 0.237 Uiso 0.451(4) 1 calc R U P A 2
H63L H 0.614899 0.991592 0.616378 0.237 Uiso 0.451(4) 1 calc R U P A 2
C64E C 0.5041(11) 0.9629(9) 0.5917(8) 0.162(9) Uani 0.451(4) 1 d D U P A 2
H64J H 0.519540 0.972368 0.565171 0.242 Uiso 0.451(4) 1 calc R U P A 2
H64K H 0.491128 0.937137 0.595271 0.242 Uiso 0.451(4) 1 calc R U P A 2
H64L H 0.469302 0.982282 0.601410 0.242 Uiso 0.451(4) 1 calc R U P A 2
C65E C 0.5322(14) 0.9434(11) 0.6532(7) 0.193(14) Uani 0.451(4) 1 d D U P A 2
H65J H 0.565248 0.940361 0.666090 0.290 Uiso 0.451(4) 1 calc R U P A 2
H65K H 0.497489 0.962714 0.663135 0.290 Uiso 0.451(4) 1 calc R U P A 2
H65L H 0.519315 0.917569 0.656996 0.290 Uiso 0.451(4) 1 calc R U P A 2
O27E O 0.7015(14) 0.8315(9) 0.6089(8) 0.097(5) Uani 0.451(4) 1 d D U P A 2
O28E O 0.6599(12) 0.8376(7) 0.5597(7) 0.094(5) Uani 0.451(4) 1 d D U P A 2
C66E C 0.6655(14) 0.8244(10) 0.5925(7) 0.095(5) Uani 0.451(4) 1 d D U P A 2
C67E C 0.6240(10) 0.7941(7) 0.6162(7) 0.106(7) Uani 0.451(4) 1 d D U P A 2
C68E C 0.5773(11) 0.8166(9) 0.6439(8) 0.131(11) Uani 0.451(4) 1 d D U P A 2
H68J H 0.553017 0.839257 0.630526 0.197 Uiso 0.451(4) 1 calc R U P A 2
H68K H 0.550303 0.798716 0.660589 0.197 Uiso 0.451(4) 1 calc R U P A 2
H68L H 0.598439 0.826349 0.658525 0.197 Uiso 0.451(4) 1 calc R U P A 2
C69E C 0.5925(18) 0.7798(13) 0.5924(10) 0.140(10) Uani 0.451(4) 1 d D U P A 2
H69J H 0.567272 0.802678 0.579892 0.210 Uiso 0.451(4) 1 calc R U P A 2
H69K H 0.623309 0.766709 0.573717 0.210 Uiso 0.451(4) 1 calc R U P A 2
H69L H 0.566539 0.760845 0.608196 0.210 Uiso 0.451(4) 1 calc R U P A 2
C70E C 0.6624(12) 0.7591(7) 0.6352(10) 0.127(9) Uani 0.451(4) 1 d D U P A 2
H70J H 0.682903 0.768200 0.650608 0.191 Uiso 0.451(4) 1 calc R U P A 2
H70K H 0.636408 0.740129 0.650948 0.191 Uiso 0.451(4) 1 calc R U P A 2
H70L H 0.693177 0.745992 0.616469 0.191 Uiso 0.451(4) 1 calc R U P A 2
O29E O 0.5992(10) 0.8892(7) 0.5102(5) 0.119(5) Uani 0.451(4) 1 d D U P A 2
O30E O 0.6371(8) 0.9062(5) 0.4493(5) 0.121(5) Uani 0.451(4) 1 d D U P A 2
C71E C 0.5954(9) 0.8987(9) 0.4767(5) 0.113(5) Uani 0.451(4) 1 d D U P A 2
C72E C 0.5348(8) 0.8955(5) 0.4675(5) 0.136(6) Uani 0.451(4) 1 d D U P A 2
C73E C 0.4868(9) 0.9229(8) 0.4887(7) 0.164(8) Uani 0.451(4) 1 d D U P A 2
H73J H 0.492648 0.950501 0.478195 0.246 Uiso 0.451(4) 1 calc R U P A 2
H73K H 0.446400 0.919676 0.487111 0.246 Uiso 0.451(4) 1 calc R U P A 2
H73L H 0.489901 0.916559 0.514865 0.246 Uiso 0.451(4) 1 calc R U P A 2
C74E C 0.5388(9) 0.9068(7) 0.4260(5) 0.138(7) Uani 0.451(4) 1 d D U P A 2
H74J H 0.570942 0.887805 0.413451 0.207 Uiso 0.451(4) 1 calc R U P A 2
H74K H 0.499565 0.906083 0.420766 0.207 Uiso 0.451(4) 1 calc R U P A 2
H74L H 0.548587 0.933706 0.416999 0.207 Uiso 0.451(4) 1 calc R U P A 2
C75E C 0.5313(12) 0.8519(5) 0.4808(10) 0.180(11) Uani 0.451(4) 1 d D U P A 2
H75J H 0.564400 0.836201 0.465306 0.270 Uiso 0.451(4) 1 calc R U P A 2
H75K H 0.535327 0.844028 0.506749 0.270 Uiso 0.451(4) 1 calc R U P A 2
H75L H 0.491825 0.847146 0.478995 0.270 Uiso 0.451(4) 1 calc R U P A 2
O31E O 0.6684(8) 0.9504(5) 0.5074(5) 0.108(4) Uani 0.451(4) 1 d D U P A 2
O32E O 0.7177(12) 0.9533(5) 0.4491(5) 0.110(5) Uani 0.451(4) 1 d D U P A 2
C76E C 0.6920(13) 0.9689(5) 0.4769(5) 0.120(6) Uani 0.451(4) 1 d D U P A 2
C77E C 0.6720(11) 1.0145(5) 0.4702(6) 0.166(8) Uani 0.451(4) 1 d D U P A 2
C78E C 0.6078(11) 1.0237(11) 0.4646(9) 0.216(13) Uani 0.451(4) 1 d D U P A 2
H78J H 0.580856 1.011403 0.486902 0.323 Uiso 0.451(4) 1 calc R U P A 2
H78K H 0.594263 1.052659 0.460086 0.323 Uiso 0.451(4) 1 calc R U P A 2
H78L H 0.606419 1.013058 0.443140 0.323 Uiso 0.451(4) 1 calc R U P A 2
C79E C 0.6741(18) 1.0282(8) 0.5045(8) 0.235(13) Uani 0.451(4) 1 d D U P A 2
H79J H 0.645229 1.016205 0.525840 0.353 Uiso 0.451(4) 1 calc R U P A 2
H79K H 0.715528 1.020143 0.509063 0.353 Uiso 0.451(4) 1 calc R U P A 2
H79L H 0.662982 1.057365 0.500841 0.353 Uiso 0.451(4) 1 calc R U P A 2
C80E C 0.7154(13) 1.0322(6) 0.4374(8) 0.215(14) Uani 0.451(4) 1 d D U P A 2
H80J H 0.756639 1.025463 0.442240 0.323 Uiso 0.451(4) 1 calc R U P A 2
H80K H 0.715181 1.021696 0.415601 0.323 Uiso 0.451(4) 1 calc R U P A 2
H80L H 0.703026 1.061296 0.432547 0.323 Uiso 0.451(4) 1 calc R U P A 2
Cl1F Cl 0.3245(4) 0.65359(17) 0.6811(3) 0.340(8) Uani 0.588(8) 1 d D U P C 2
O1F O 0.5258(2) 0.62222(13) 0.60021(13) 0.0945(14) Uani 0.588(8) 1 d D U P C 2
N1F N 0.4367(7) 0.6404(5) 0.6379(4) 0.169(9) Uani 0.588(8) 1 d D U P C 2
C1F C 0.4867(7) 0.6507(4) 0.6160(3) 0.136(7) Uani 0.588(8) 1 d D U P C 2
C2F C 0.4997(11) 0.6900(5) 0.6094(7) 0.181(10) Uani 0.588(8) 1 d D U P C 2
H2F H 0.538345 0.696216 0.595494 0.217 Uiso 0.588(8) 1 calc R U P C 2
C3F C 0.4544(10) 0.7185(4) 0.6239(7) 0.256(11) Uani 0.588(8) 1 d D U P C 2
H3F H 0.459022 0.745733 0.616363 0.307 Uiso 0.588(8) 1 calc R U P C 2
C4F C 0.4018(11) 0.7085(5) 0.6495(7) 0.297(13) Uani 0.588(8) 1 d D U P C 2
H4F H 0.373192 0.727064 0.662892 0.356 Uiso 0.588(8) 1 calc R U P C 2
C5F C 0.3946(9) 0.6684(4) 0.6538(7) 0.260(11) Uani 0.588(8) 1 d D U P C 2
C21F C 0.8553(8) 0.8729(5) 0.0791(9) 0.192(7) Uani 0.568(19) 1 d D U P B 2
C22F C 0.9195(9) 0.8841(7) 0.0618(6) 0.227(8) Uani 0.568(19) 1 d D U P B 2
C23F C 0.9560(13) 0.8566(10) 0.0354(9) 0.276(14) Uani 0.568(19) 1 d D U P B 2
H23D H 0.959628 0.828908 0.048911 0.414 Uiso 0.568(19) 1 calc R U P B 2
H23E H 0.935199 0.859462 0.015153 0.414 Uiso 0.568(19) 1 calc R U P B 2
H23F H 0.996871 0.863481 0.025062 0.414 Uiso 0.568(19) 1 calc R U P B 2
C24F C 0.9480(12) 0.8796(11) 0.0948(7) 0.267(12) Uani 0.568(19) 1 d D U P B 2
H24D H 0.952730 0.851680 0.107578 0.400 Uiso 0.568(19) 1 calc R U P B 2
H24E H 0.988160 0.887864 0.086125 0.400 Uiso 0.568(19) 1 calc R U P B 2
H24F H 0.921495 0.896432 0.112133 0.400 Uiso 0.568(19) 1 calc R U P B 2
C25F C 0.9125(14) 0.9270(7) 0.0425(10) 0.276(14) Uani 0.568(19) 1 d D U P B 2
H25D H 0.888696 0.943939 0.060398 0.414 Uiso 0.568(19) 1 calc R U P B 2
H25E H 0.952974 0.934588 0.032223 0.414 Uiso 0.568(19) 1 calc R U P B 2
H25F H 0.891302 0.930569 0.022315 0.414 Uiso 0.568(19) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N101 C101 1.344(9) . ?
N101 C105 1.330(8) . ?
N101 Ni1D 2.078(6) . ?
N102 H10M 0.9100 . ?
N102 H10N 0.9100 . ?
N102 C112 1.465(8) . ?
N102 C113 1.464(7) . ?
C101 C102 1.393(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.355(10) . ?
C104 C105 1.398(10) . ?
C104 C106 1.500(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.348(10) . ?
C106 C111 1.346(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.388(9) . ?
C108 H108 0.9500 . ?
C108 C109 1.363(10) . ?
C109 C110 1.365(10) . ?
C109 C112 1.524(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.414(9) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.483(9) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.504(8) . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
N201 C201 1.345(8) . ?
N201 C205 1.347(8) . ?
N201 Ni3D 2.048(6) . ?
N202 H20M 0.9100 . ?
N202 H20N 0.9100 . ?
N202 C212 1.477(8) . ?
N202 C213 1.485(8) . ?
C201 H201 0.9500 . ?
C201 C202 1.388(10) . ?
C202 H202 0.9500 . ?
C202 C203 1.384(10) . ?
C203 H203 0.9500 . ?
C203 C204 1.359(10) . ?
C204 C205 1.389(9) . ?
C204 C206 1.490(9) . ?
C205 H205 0.9500 . ?
C206 C207 1.351(10) . ?
C206 C211 1.358(9) . ?
C207 H207 0.9500 . ?
C207 C208 1.390(10) . ?
C208 H208 0.9500 . ?
C208 C209 1.362(10) . ?
C209 C210 1.377(9) . ?
C209 C212 1.519(9) . ?
C210 H210 0.9500 . ?
C210 C211 1.402(9) . ?
C211 H211 0.9500 . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 C214 1.477(8) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C214 C215 1.514(7) . ?
C215 C216 1.3900 . ?
C215 C220 1.3900 . ?
C216 H216 0.9500 . ?
C216 C217 1.3900 . ?
C217 H217 0.9500 . ?
C217 C218 1.3900 . ?
C218 H218 0.9500 . ?
C218 C219 1.3900 . ?
C219 H219 0.9500 . ?
C219 C220 1.3900 . ?
C220 H220 0.9500 . ?
N301 C301 1.346(8) . ?
N301 C305 1.329(7) . ?
N301 Ni5D 2.083(5) . ?
N302 H30M 0.9100 . ?
N302 H30N 0.9100 . ?
N302 C312 1.371(7) . ?
N302 C313 1.476(7) . ?
C301 H301 0.9500 . ?
C301 C302 1.370(9) . ?
C302 H302 0.9500 . ?
C302 C303 1.381(9) . ?
C303 H303 0.9500 . ?
C303 C304 1.345(8) . ?
C304 C305 1.401(8) . ?
C304 C306 1.475(9) . ?
C305 H305 0.9500 . ?
C306 C307 1.316(10) . ?
C306 C311 1.332(10) . ?
C307 H307 0.9500 . ?
C307 C308 1.381(10) . ?
C308 H308 0.9500 . ?
C308 C309 1.392(11) . ?
C309 C310 1.286(10) . ?
C309 C312 1.462(10) . ?
C310 H310 0.9500 . ?
C310 C311 1.392(10) . ?
C311 H311 0.9500 . ?
C312 H31A 0.9900 . ?
C312 H31B 0.9900 . ?
C313 H31C 0.9900 . ?
C313 H31D 0.9900 . ?
C313 C314 1.401(11) . ?
C314 H31E 0.9900 . ?
C314 H31F 0.9900 . ?
C314 C315 1.528(9) . ?
C315 C316 1.3900 . ?
C315 C320 1.3900 . ?
C316 H316 0.9500 . ?
C316 C317 1.3900 . ?
C317 H317 0.9500 . ?
C317 C318 1.3900 . ?
C318 H318 0.9500 . ?
C318 C319 1.3900 . ?
C319 H319 0.9500 . ?
C319 C320 1.3900 . ?
C320 H320 0.9500 . ?
Cr1A F1A 1.908(5) . ?
Cr1A F8A 1.915(5) . ?
Cr1A O1A 1.973(7) . ?
Cr1A O3A 1.942(7) . ?
Cr1A O30A 1.952(7) . ?
Cr1A O32A 1.949(8) . ?
Cr2A F1A 1.920(6) . ?
Cr2A F2A 1.920(6) . ?
Cr2A O2A 1.894(8) . ?
Cr2A O4A 1.927(8) . ?
Cr2A O5A 1.967(9) . ?
Cr2A O7A 1.953(8) . ?
Cr3A F2A 1.917(5) . ?
Cr3A F3A 1.926(6) . ?
Cr3A O6A 1.915(10) . ?
Cr3A O8A 1.936(9) . ?
Cr3A O9A 1.940(8) . ?
Cr3A O11A 1.959(8) . ?
Cr4A F3A 1.939(5) . ?
Cr4A F4A 1.921(5) . ?
Cr4A O10A 1.931(8) . ?
Cr4A O12A 1.982(6) . ?
Cr4A O13A 1.934(8) . ?
Cr4A O15A 1.943(6) . ?
Cr5A F4A 1.983(5) . ?
Cr5A F5A 1.944(5) . ?
Cr5A O14A 1.986(7) . ?
Cr5A O16A 1.987(7) . ?
Cr5A O17A 1.992(7) . ?
Cr5A O19A 1.983(7) . ?
Cr6A F5A 1.967(6) . ?
Cr6A F6A 1.986(4) . ?
Cr6A O18A 1.938(7) . ?
Cr6A O20A 1.967(7) . ?
Cr6A O21A 2.008(7) . ?
Cr6A O23A 2.012(7) . ?
Cr7A F6A 1.890(5) . ?
Cr7A F7A 1.927(5) . ?
Cr7A O22A 1.926(7) . ?
Cr7A O24A 1.950(7) . ?
Cr7A O25A 1.979(7) . ?
Cr7A O27A 1.986(7) . ?
Cr8A F7A 1.917(4) . ?
Cr8A F8A 1.932(5) . ?
Cr8A O26A 1.949(8) . ?
Cr8A O28A 1.932(7) . ?
Cr8A O29A 1.960(6) . ?
Cr8A O31A 1.931(8) . ?
O1A C1A 1.237(10) . ?
O2A C1A 1.229(10) . ?
C1A C2A 1.526(10) . ?
C2A C3A 1.443(11) . ?
C2A C4A 1.498(11) . ?
C2A C5A 1.527(12) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O3A C6A 1.237(9) . ?
O4A C6A 1.233(9) . ?
C6A C7A 1.564(10) . ?
C7A C8A 1.518(12) . ?
C7A C9A 1.483(11) . ?
C7A C10A 1.494(11) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O5A C11A 1.240(10) . ?
O6A C11A 1.230(11) . ?
C11A C12A 1.543(12) . ?
C12A C13A 1.498(13) . ?
C12A C14A 1.510(13) . ?
C12A C15A 1.465(12) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O7A C16A 1.261(9) . ?
O8A C16A 1.225(9) . ?
C16A C17A 1.539(10) . ?
C17A C18A 1.510(11) . ?
C17A C19A 1.509(12) . ?
C17A C20A 1.503(12) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
O9A C21A 1.251(10) . ?
O10A C21A 1.228(10) . ?
C21A C22A 1.539(11) . ?
C22A C23A 1.498(12) . ?
C22A C24A 1.535(12) . ?
C22A C25A 1.501(12) . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23I 0.9800 . ?
C24A H24G 0.9800 . ?
C24A H24H 0.9800 . ?
C24A H24I 0.9800 . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
O11A C26A 1.227(9) . ?
O12A C26A 1.216(9) . ?
C26A C27A 1.542(10) . ?
C27A C28A 1.513(10) . ?
C27A C29A 1.499(12) . ?
C27A C30A 1.480(11) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O13A C31A 1.240(10) . ?
O14A C31A 1.245(9) . ?
C31A C32A 1.535(10) . ?
C32A C33A 1.512(10) . ?
C32A C34A 1.508(11) . ?
C32A C35A 1.476(11) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
O15A C36A 1.258(9) . ?
O16A C36A 1.267(9) . ?
C36A C37A 1.550(9) . ?
C37A C38A 1.489(10) . ?
C37A C39A 1.509(11) . ?
C37A C40A 1.498(11) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O17A C41A 1.255(9) . ?
O18A C41A 1.255(10) . ?
C41A C42A 1.565(11) . ?
C42A C43A 1.488(12) . ?
C42A C44A 1.486(12) . ?
C42A C45A 1.515(12) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
O19A C46A 1.237(9) . ?
O20A C46A 1.245(9) . ?
C46A C47A 1.544(10) . ?
C47A C48A 1.498(11) . ?
C47A C49A 1.535(12) . ?
C47A C50A 1.459(11) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
O21A C51A 1.231(9) . ?
O22A C51A 1.270(9) . ?
C51A C52A 1.562(11) . ?
C52A C53A 1.443(11) . ?
C52A C54A 1.533(12) . ?
C52A C55A 1.509(12) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
O23A C56A 1.254(9) . ?
O24A C56A 1.254(9) . ?
C56A C57A 1.519(10) . ?
C57A C58A 1.511(10) . ?
C57A C59A 1.528(11) . ?
C57A C60A 1.499(11) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
O25A C61A 1.267(9) . ?
O26A C61A 1.249(10) . ?
C61A C62A 1.542(11) . ?
C62A C63A 1.508(12) . ?
C62A C64A 1.527(12) . ?
C62A C65A 1.485(11) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
O27A C66A 1.268(8) . ?
O28A C66A 1.246(9) . ?
C66A C67A 1.542(10) . ?
C67A C68A 1.525(11) . ?
C67A C69A 1.514(11) . ?
C67A C70A 1.485(10) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
O29A C71A 1.259(9) . ?
O30A C71A 1.270(9) . ?
C71A C72A 1.526(10) . ?
C72A C73A 1.470(11) . ?
C72A C74A 1.500(11) . ?
C72A C75A 1.515(12) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O31A C76A 1.255(10) . ?
O32A C76A 1.252(10) . ?
C76A C77A 1.520(11) . ?
C77A C78A 1.515(12) . ?
C77A C79A 1.520(12) . ?
C77A C80A 1.459(12) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
Ni3D O13D 2.081(5) . ?
Ni3D O10D 2.065(5) . ?
Ni3D O6D 2.052(5) . ?
Ni3D O9D 2.105(5) . ?
Ni3D O11D 2.004(5) . ?
Ni3D O1F 2.052(5) . ?
Ni4D O13D 2.095(5) . ?
Ni4D O17D 2.070(5) . ?
Ni4D O14D 2.038(5) . ?
Ni4D O9D 2.090(4) . ?
Ni4D O12D 1.998(5) . ?
Ni4D O15D 1.993(4) . ?
O13D H13M 0.9900 . ?
O13D H13N 0.9900 . ?
Ni5D O20D 2.078(5) . ?
Ni5D O17D 2.071(5) . ?
Ni5D O14D 2.058(4) . ?
Ni5D O16D 2.115(4) . ?
Ni5D O18D 1.991(5) . ?
Ni6D O20D 2.082(4) . ?
Ni6D O21D 2.017(4) . ?
Ni6D O2D 2.060(5) 2_666 ?
Ni6D O16D 2.093(4) . ?
Ni6D O19D 2.010(5) . ?
Ni6D O22D 2.013(4) . ?
O20D H20O 0.9900 . ?
O20D H20P 0.9900 . ?
Cr1B F1B 1.951(9) . ?
Cr1B F8B 1.923(8) . ?
Cr1B O1B 1.972(12) . ?
Cr1B O3B 1.989(12) . ?
Cr1B O30B 1.969(14) . ?
Cr1B O32B 1.932(12) . ?
Cr2B F1B 1.897(8) . ?
Cr2B F2B 1.903(11) . ?
Cr2B O2B 1.989(13) . ?
Cr2B O4B 1.927(12) . ?
Cr2B O5B 1.943(14) . ?
Cr2B O7B 1.937(16) . ?
Cr3B F2B 1.912(9) . ?
Cr3B F3B 1.915(11) . ?
Cr3B O6B 1.938(16) . ?
Cr3B O8B 1.963(18) . ?
Cr3B O9B 1.977(14) . ?
Cr3B O11B 1.853(16) . ?
Cr4B F3B 1.936(10) . ?
Cr4B F4B 1.899(10) . ?
Cr4B O10B 1.932(12) . ?
Cr4B O12B 1.958(14) . ?
Cr4B O13B 1.967(16) . ?
Cr4B O15B 1.906(14) . ?
Cr5B F4B 1.967(11) . ?
Cr5B F5B 1.900(9) . ?
Cr5B O14B 1.960(12) . ?
Cr5B O16B 1.982(14) . ?
Cr5B O17B 1.946(15) . ?
Cr5B O19B 1.941(14) . ?
Cr6B F5B 1.944(9) . ?
Cr6B F6B 1.929(8) . ?
Cr6B O18B 1.927(17) . ?
Cr6B O20B 1.95(2) . ?
Cr6B O21B 1.95(2) . ?
Cr6B O23B 1.84(2) . ?
Cr7B F6B 1.971(8) . ?
Cr7B F7B 1.911(9) . ?
Cr7B O22B 2.10(2) . ?
Cr7B O24B 1.95(2) . ?
Cr7B O25B 1.76(2) . ?
Cr7B O27B 2.05(2) . ?
Cr8B F7B 1.943(8) . ?
Cr8B F8B 1.989(9) . ?
Cr8B O26B 2.164(19) . ?
Cr8B O28B 1.91(2) . ?
Cr8B O29B 1.95(2) . ?
Cr8B O31B 2.12(2) . ?
O1B C1B 1.254(11) . ?
O2B C1B 1.248(11) . ?
C1B C2B 1.536(12) . ?
C2B C3B 1.477(12) . ?
C2B C4B 1.504(12) . ?
C2B C5B 1.516(12) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
O3B C6B 1.246(11) . ?
O4B C6B 1.244(11) . ?
C6B C7B 1.528(11) . ?
C7B C8B 1.473(12) . ?
C7B C9B 1.534(13) . ?
C7B C10B 1.486(12) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
O5B C11B 1.255(13) . ?
O6B C11B 1.254(13) . ?
C11B C12B 1.551(13) . ?
C12B C13B 1.497(13) . ?
C12B C14B 1.500(13) . ?
C12B C15B 1.502(13) . ?
C13B H13G 0.9800 . ?
C13B H13H 0.9800 . ?
C13B H13I 0.9800 . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
O7B C16B 1.240(11) . ?
O8B C16B 1.242(12) . ?
C16B C17B 1.537(12) . ?
C17B C18B 1.499(12) . ?
C17B C19B 1.517(13) . ?
C17B C20B 1.493(12) . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
O9B C21B 1.249(12) . ?
O10B C21B 1.231(12) . ?
C21B C22B 1.554(12) . ?
C22B C23B 1.468(13) . ?
C22B C24B 1.523(13) . ?
C22B C25B 1.506(13) . ?
C23B H23J 0.9800 . ?
C23B H23K 0.9800 . ?
C23B H23L 0.9800 . ?
C24B H24J 0.9800 . ?
C24B H24K 0.9800 . ?
C24B H24L 0.9800 . ?
C25B H25J 0.9800 . ?
C25B H25K 0.9800 . ?
C25B H25L 0.9800 . ?
O11B C26B 1.259(12) . ?
O12B C26B 1.272(12) . ?
C26B C27B 1.540(13) . ?
C27B C28B 1.496(13) . ?
C27B C29B 1.514(13) . ?
C27B C30B 1.486(13) . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B H29G 0.9800 . ?
C29B H29H 0.9800 . ?
C29B H29I 0.9800 . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
O13B C31B 1.249(12) . ?
O14B C31B 1.248(12) . ?
C31B C32B 1.541(12) . ?
C32B C33B 1.503(13) . ?
C32B C34B 1.493(13) . ?
C32B C35B 1.484(13) . ?
C33B H33G 0.9800 . ?
C33B H33H 0.9800 . ?
C33B H33I 0.9800 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
O15B C36B 1.241(11) . ?
O16B C36B 1.247(12) . ?
C36B C37B 1.541(12) . ?
C37B C38B 1.503(13) . ?
C37B C39B 1.530(13) . ?
C37B C40B 1.497(12) . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C39B H39G 0.9800 . ?
C39B H39H 0.9800 . ?
C39B H39I 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
O17B C41B 1.261(12) . ?
O18B C41B 1.257(12) . ?
C41B C42B 1.530(12) . ?
C42B C43B 1.510(13) . ?
C42B C44B 1.501(13) . ?
C42B C45B 1.502(13) . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C44B H44G 0.9800 . ?
C44B H44H 0.9800 . ?
C44B H44I 0.9800 . ?
C45B H45G 0.9800 . ?
C45B H45H 0.9800 . ?
C45B H45I 0.9800 . ?
O19B C46B 1.254(12) . ?
O20B C46B 1.242(12) . ?
C46B C47B 1.553(12) . ?
C47B C48B 1.502(13) . ?
C47B C49B 1.501(13) . ?
C47B C50B 1.495(13) . ?
C48B H48G 0.9800 . ?
C48B H48H 0.9800 . ?
C48B H48I 0.9800 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?
C50B H50G 0.9800 . ?
C50B H50H 0.9800 . ?
C50B H50I 0.9800 . ?
O21B C51B 1.259(12) . ?
O22B C51B 1.247(12) . ?
C51B C52B 1.558(12) . ?
C52B C53B 1.517(13) . ?
C52B C54B 1.505(13) . ?
C52B C55B 1.495(13) . ?
C53B H53G 0.9800 . ?
C53B H53H 0.9800 . ?
C53B H53I 0.9800 . ?
C54B H54G 0.9800 . ?
C54B H54H 0.9800 . ?
C54B H54I 0.9800 . ?
C55B H55G 0.9800 . ?
C55B H55H 0.9800 . ?
C55B H55I 0.9800 . ?
O23B C56B 1.246(12) . ?
O24B C56B 1.262(11) . ?
C56B C57B 1.534(12) . ?
C57B C58B 1.517(13) . ?
C57B C59B 1.503(13) . ?
C57B C60B 1.490(12) . ?
C58B H58G 0.9800 . ?
C58B H58H 0.9800 . ?
C58B H58I 0.9800 . ?
C59B H59G 0.9800 . ?
C59B H59H 0.9800 . ?
C59B H59I 0.9800 . ?
C60B H60G 0.9800 . ?
C60B H60H 0.9800 . ?
C60B H60I 0.9800 . ?
O25B C61B 1.257(12) . ?
O26B C61B 1.272(12) . ?
C61B C62B 1.557(12) . ?
C62B C63B 1.501(13) . ?
C62B C64B 1.537(13) . ?
C62B C65B 1.505(13) . ?
C63B H63G 0.9800 . ?
C63B H63H 0.9800 . ?
C63B H63I 0.9800 . ?
C64B H64G 0.9800 . ?
C64B H64H 0.9800 . ?
C64B H64I 0.9800 . ?
C65B H65G 0.9800 . ?
C65B H65H 0.9800 . ?
C65B H65I 0.9800 . ?
O27B C66B 1.260(11) . ?
O28B C66B 1.245(11) . ?
C66B C67B 1.543(12) . ?
C67B C68B 1.516(12) . ?
C67B C69B 1.515(12) . ?
C67B C70B 1.490(12) . ?
C68B H68G 0.9800 . ?
C68B H68H 0.9800 . ?
C68B H68I 0.9800 . ?
C69B H69G 0.9800 . ?
C69B H69H 0.9800 . ?
C69B H69I 0.9800 . ?
C70B H70G 0.9800 . ?
C70B H70H 0.9800 . ?
C70B H70I 0.9800 . ?
O29B C71B 1.261(12) . ?
O30B C71B 1.266(12) . ?
C71B C72B 1.552(12) . ?
C72B C73B 1.506(13) . ?
C72B C74B 1.528(13) . ?
C72B C75B 1.489(13) . ?
C73B H73G 0.9800 . ?
C73B H73H 0.9800 . ?
C73B H73I 0.9800 . ?
C74B H74G 0.9800 . ?
C74B H74H 0.9800 . ?
C74B H74I 0.9800 . ?
C75B H75G 0.9800 . ?
C75B H75H 0.9800 . ?
C75B H75I 0.9800 . ?
O31B C76B 1.256(12) . ?
O32B C76B 1.250(11) . ?
C76B C77B 1.550(12) . ?
C77B C78B 1.496(12) . ?
C77B C79B 1.505(12) . ?
C77B C80B 1.504(12) . ?
C78B H78G 0.9800 . ?
C78B H78H 0.9800 . ?
C78B H78I 0.9800 . ?
C79B H79G 0.9800 . ?
C79B H79H 0.9800 . ?
C79B H79I 0.9800 . ?
C80B H80G 0.9800 . ?
C80B H80H 0.9800 . ?
C80B H80I 0.9800 . ?
Cr1C F1C 1.914(5) . ?
Cr1C F8C 1.907(4) . ?
Cr1C O1C 1.936(6) . ?
Cr1C O3C 1.953(9) . ?
Cr1C O30C 1.916(7) . ?
Cr1C O32C 1.941(9) . ?
Cr2C F1C 1.929(5) . ?
Cr2C F2C 1.921(5) . ?
Cr2C O2C 1.933(6) . ?
Cr2C O4C 1.885(7) . ?
Cr2C O5C 1.972(7) . ?
Cr2C O7C 1.925(6) . ?
Cr3C F2C 1.913(6) . ?
Cr3C F3C 1.915(5) . ?
Cr3C O6C 1.930(7) . ?
Cr3C O8C 1.951(8) . ?
Cr3C O9C 1.963(8) . ?
Cr3C O11C 1.983(9) . ?
Cr4C F3C 1.915(4) . ?
Cr4C F4C 1.908(5) . ?
Cr4C O10C 1.957(7) . ?
Cr4C O12C 1.937(9) . ?
Cr4C O13C 1.894(6) . ?
Cr4C O15C 1.896(8) . ?
Cr5C F4C 1.945(5) . ?
Cr5C F5C 1.928(5) . ?
Cr5C O14C 1.990(7) . ?
Cr5C O16C 1.994(7) . ?
Cr5C O17C 1.933(7) . ?
Cr5C O19C 1.951(7) . ?
Cr6C F5C 1.979(5) . ?
Cr6C F6C 1.988(4) . ?
Cr6C O18C 1.950(6) . ?
Cr6C O20C 1.968(7) . ?
Cr6C O21C 1.979(6) . ?
Cr6C O23C 2.028(7) . ?
Cr7C F6C 1.908(5) . ?
Cr7C F7C 1.944(4) . ?
Cr7C O22C 1.944(6) . ?
Cr7C O24C 1.839(7) . ?
Cr7C O25C 1.923(7) . ?
Cr7C O27C 1.982(7) . ?
Cr8C F7C 1.910(4) . ?
Cr8C F8C 1.916(6) . ?
Cr8C O26C 1.900(9) . ?
Cr8C O28C 1.913(7) . ?
Cr8C O29C 1.941(7) . ?
Cr8C O31C 1.898(8) . ?
O1C C1C 1.236(9) . ?
O2C C1C 1.236(9) . ?
C1C C2C 1.551(10) . ?
C2C C3C 1.486(11) . ?
C2C C4C 1.511(12) . ?
C2C C5C 1.490(11) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
O3C C6C 1.282(10) . ?
O4C C6C 1.231(10) . ?
C6C C7C 1.566(11) . ?
C7C C8C 1.527(12) . ?
C7C C9C 1.465(11) . ?
C7C C10C 1.484(11) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
O5C C11C 1.258(9) . ?
O6C C11C 1.224(9) . ?
C11C C12C 1.543(11) . ?
C12C C13C 1.538(11) . ?
C12C C14C 1.508(11) . ?
C12C C15C 1.492(11) . ?
C13C H13A 0.9800 . ?
C13C H13B 0.9800 . ?
C13C H13C 0.9800 . ?
C14C H14A 0.9800 . ?
C14C H14B 0.9800 . ?
C14C H14C 0.9800 . ?
C15C H15A 0.9800 . ?
C15C H15B 0.9800 . ?
C15C H15C 0.9800 . ?
O7C C16C 1.261(9) . ?
O8C C16C 1.246(9) . ?
C16C C17C 1.555(10) . ?
C17C C18C 1.510(11) . ?
C17C C19C 1.488(11) . ?
C17C C20C 1.530(11) . ?
C18C H18A 0.9800 . ?
C18C H18B 0.9800 . ?
C18C H18C 0.9800 . ?
C19C H19A 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
C20C H20A 0.9800 . ?
C20C H20B 0.9800 . ?
C20C H20C 0.9800 . ?
O9C C21C 1.242(13) . ?
O9C C21F 1.229(12) . ?
O10C C21C 1.243(13) . ?
O10C C21F 1.231(12) . ?
C21C C22C 1.547(13) . ?
C22C C23C 1.511(14) . ?
C22C C24C 1.516(13) . ?
C22C C25C 1.498(14) . ?
C23C H23A 0.9800 . ?
C23C H23B 0.9800 . ?
C23C H23C 0.9800 . ?
C24C H24A 0.9800 . ?
C24C H24B 0.9800 . ?
C24C H24C 0.9800 . ?
C25C H25A 0.9800 . ?
C25C H25B 0.9800 . ?
C25C H25C 0.9800 . ?
O11C C26C 1.259(10) . ?
O12C C26C 1.222(10) . ?
C26C C27C 1.541(11) . ?
C27C C28C 1.482(12) . ?
C27C C29C 1.506(12) . ?
C27C C30C 1.485(12) . ?
C28C H28A 0.9800 . ?
C28C H28B 0.9800 . ?
C28C H28C 0.9800 . ?
C29C H29A 0.9800 . ?
C29C H29B 0.9800 . ?
C29C H29C 0.9800 . ?
C30C H30A 0.9800 . ?
C30C H30B 0.9800 . ?
C30C H30C 0.9800 . ?
O13C C31C 1.242(9) . ?
O14C C31C 1.216(9) . ?
C31C C32C 1.522(10) . ?
C32C C33C 1.525(11) . ?
C32C C34C 1.529(11) . ?
C32C C35C 1.476(10) . ?
C33C H33A 0.9800 . ?
C33C H33B 0.9800 . ?
C33C H33C 0.9800 . ?
C34C H34A 0.9800 . ?
C34C H34B 0.9800 . ?
C34C H34C 0.9800 . ?
C35C H35A 0.9800 . ?
C35C H35B 0.9800 . ?
C35C H35C 0.9800 . ?
O15C C36C 1.245(9) . ?
O16C C36C 1.244(9) . ?
C36C C37C 1.546(10) . ?
C37C C38C 1.475(11) . ?
C37C C39C 1.533(11) . ?
C37C C40C 1.470(12) . ?
C38C H38A 0.9800 . ?
C38C H38B 0.9800 . ?
C38C H38C 0.9800 . ?
C39C H39A 0.9800 . ?
C39C H39B 0.9800 . ?
C39C H39C 0.9800 . ?
C40C H40A 0.9800 . ?
C40C H40B 0.9800 . ?
C40C H40C 0.9800 . ?
O17C C41C 1.250(9) . ?
O18C C41C 1.254(9) . ?
C41C C42C 1.535(10) . ?
C42C C43C 1.464(11) . ?
C42C C44C 1.500(12) . ?
C42C C45C 1.512(12) . ?
C43C H43A 0.9800 . ?
C43C H43B 0.9800 . ?
C43C H43C 0.9800 . ?
C44C H44A 0.9800 . ?
C44C H44B 0.9800 . ?
C44C H44C 0.9800 . ?
C45C H45A 0.9800 . ?
C45C H45B 0.9800 . ?
C45C H45C 0.9800 . ?
O19C C46C 1.256(9) . ?
O20C C46C 1.266(9) . ?
C46C C47C 1.540(9) . ?
C47C C48C 1.508(10) . ?
C47C C49C 1.516(10) . ?
C47C C50C 1.485(10) . ?
C48C H48A 0.9800 . ?
C48C H48B 0.9800 . ?
C48C H48C 0.9800 . ?
C49C H49A 0.9800 . ?
C49C H49B 0.9800 . ?
C49C H49C 0.9800 . ?
C50C H50A 0.9800 . ?
C50C H50B 0.9800 . ?
C50C H50C 0.9800 . ?
O21C C51C 1.218(8) . ?
O22C C51C 1.257(8) . ?
C51C C52C 1.516(9) . ?
C52C C53C 1.510(10) . ?
C52C C54C 1.507(11) . ?
C52C C55C 1.464(11) . ?
C53C H53A 0.9800 . ?
C53C H53B 0.9800 . ?
C53C H53C 0.9800 . ?
C54C H54A 0.9800 . ?
C54C H54B 0.9800 . ?
C54C H54C 0.9800 . ?
C55C H55A 0.9800 . ?
C55C H55B 0.9800 . ?
C55C H55C 0.9800 . ?
O23C C56C 1.258(9) . ?
O24C C56C 1.292(9) . ?
C56C C57C 1.527(10) . ?
C57C C58C 1.504(11) . ?
C57C C59C 1.531(11) . ?
C57C C60C 1.481(11) . ?
C58C H58A 0.9800 . ?
C58C H58B 0.9800 . ?
C58C H58C 0.9800 . ?
C59C H59A 0.9800 . ?
C59C H59B 0.9800 . ?
C59C H59C 0.9800 . ?
C60C H60A 0.9800 . ?
C60C H60B 0.9800 . ?
C60C H60C 0.9800 . ?
O25C C61C 1.227(9) . ?
O26C C61C 1.279(9) . ?
C61C C62C 1.557(11) . ?
C62C C63C 1.499(12) . ?
C62C C64C 1.497(12) . ?
C62C C65C 1.491(12) . ?
C63C H63A 0.9800 . ?
C63C H63B 0.9800 . ?
C63C H63C 0.9800 . ?
C64C H64A 0.9800 . ?
C64C H64B 0.9800 . ?
C64C H64C 0.9800 . ?
C65C H65A 0.9800 . ?
C65C H65B 0.9800 . ?
C65C H65C 0.9800 . ?
O27C C66C 1.261(8) . ?
O28C C66C 1.263(8) . ?
C66C C67C 1.523(9) . ?
C67C C68C 1.513(10) . ?
C67C C69C 1.575(10) . ?
C67C C70C 1.500(10) . ?
C68C H68A 0.9800 . ?
C68C H68B 0.9800 . ?
C68C H68C 0.9800 . ?
C69C H69A 0.9800 . ?
C69C H69B 0.9800 . ?
C69C H69C 0.9800 . ?
C70C H70A 0.9800 . ?
C70C H70B 0.9800 . ?
C70C H70C 0.9800 . ?
O29C C71C 1.235(9) . ?
O30C C71C 1.241(9) . ?
C71C C72C 1.545(10) . ?
C72C C73C 1.455(12) . ?
C72C C74C 1.518(12) . ?
C72C C75C 1.485(11) . ?
C73C H73A 0.9800 . ?
C73C H73B 0.9800 . ?
C73C H73C 0.9800 . ?
C74C H74A 0.9800 . ?
C74C H74B 0.9800 . ?
C74C H74C 0.9800 . ?
C75C H75A 0.9800 . ?
C75C H75B 0.9800 . ?
C75C H75C 0.9800 . ?
O31C C76C 1.299(9) . ?
O32C C76C 1.238(9) . ?
C76C C77C 1.535(10) . ?
C77C C78C 1.516(11) . ?
C77C C79C 1.525(11) . ?
C77C C80C 1.514(11) . ?
C78C H78A 0.9800 . ?
C78C H78B 0.9800 . ?
C78C H78C 0.9800 . ?
C79C H79A 0.9800 . ?
C79C H79B 0.9800 . ?
C79C H79C 0.9800 . ?
C80C H80A 0.9800 . ?
C80C H80B 0.9800 . ?
C80C H80C 0.9800 . ?
Ni1D O5D 2.075(4) . ?
Ni1D O21D 2.061(5) 2_666 ?
Ni1D O2D 2.065(4) . ?
Ni1D O3D 1.987(6) . ?
Ni1D O23D 2.110(5) 2_666 ?
Ni2D O5D 2.076(5) . ?
Ni2D O10D 2.028(5) . ?
Ni2D O4D 2.006(5) . ?
Ni2D O6D 2.079(4) . ?
Ni2D O8D 2.001(5) . ?
Ni2D O23D 2.096(4) 2_666 ?
Ni2D O1F 2.079(4) . ?
O5D H5DA 0.9900 . ?
O5D H5DB 0.9900 . ?
Cl1D C13D 1.754(10) . ?
O10D C9D 1.313(9) . ?
N1D C9D 1.307(9) . ?
N1D C13D 1.363(11) . ?
C9D C10D 1.402(10) . ?
C10D H10O 0.9500 . ?
C10D C11D 1.351(12) . ?
C11D H11G 0.9500 . ?
C11D C12D 1.402(13) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.385(12) . ?
Cl2D C27D 1.796(10) . ?
O17D C23D 1.291(8) . ?
N2D C23D 1.272(9) . ?
N2D C27D 1.396(11) . ?
C23D C24D 1.449(10) . ?
C24D H24P 0.9500 . ?
C24D C25D 1.406(13) . ?
C25D H25P 0.9500 . ?
C25D C26D 1.396(14) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.434(13) . ?
Cl3D C20D 1.743(9) . ?
O14D C16D 1.321(8) . ?
N3D C16D 1.306(8) . ?
N3D C20D 1.333(9) . ?
C16D C17D 1.421(9) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.344(11) . ?
C18D H18M 0.9500 . ?
C18D C19D 1.391(12) . ?
C19D H19M 0.9500 . ?
C19D C20D 1.393(11) . ?
Cl4D C34D 1.758(9) . ?
O21D C30D 1.303(8) . ?
N4D C30D 1.333(9) . ?
N4D C34D 1.361(10) . ?
C30D C31D 1.424(10) . ?
C31D H31G 0.9500 . ?
C31D C32D 1.391(11) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.402(12) . ?
C33D H33M 0.9500 . ?
C33D C34D 1.409(12) . ?
O1D C1D 1.250(8) . ?
O2D C1D 1.268(8) . ?
C1D C2D 1.492(9) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
O3D C3D 1.246(8) . ?
O4D C3D 1.269(8) . ?
C3D C4D 1.536(10) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
O6D C5D 1.260(13) . ?
O7D C5D 1.271(13) . ?
C5D C6D 1.513(14) . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
O8D C7D 1.258(7) . ?
O9D C7D 1.277(7) . ?
C7D C8D 1.498(8) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
O11D C14D 1.235(7) . ?
O12D C14D 1.270(7) . ?
C14D C15D 1.522(8) . ?
C15D H15M 0.9800 . ?
C15D H15N 0.9800 . ?
C15D H15O 0.9800 . ?
O15D C21D 1.239(7) . ?
O16D C21D 1.284(7) . ?
C21D C22D 1.509(7) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
O18D C28D 1.238(7) . ?
O19D C28D 1.260(7) . ?
C28D C29D 1.523(9) . ?
C29D H29M 0.9800 . ?
C29D H29N 0.9800 . ?
C29D H29O 0.9800 . ?
O22D C35D 1.238(7) . ?
O23D C35D 1.298(7) . ?
C35D C36D 1.496(8) . ?
C36D H36A 0.9800 . ?
C36D H36B 0.9800 . ?
C36D H36C 0.9800 . ?
Cr1E F1E 1.962(9) . ?
Cr1E F8E 1.928(9) . ?
Cr1E O1E 1.960(16) . ?
Cr1E O3E 1.994(15) . ?
Cr1E O30E 1.886(18) . ?
Cr1E O32E 1.918(19) . ?
Cr2E F1E 1.895(10) . ?
Cr2E F2E 1.908(11) . ?
Cr2E O2E 1.917(14) . ?
Cr2E O4E 1.945(13) . ?
Cr2E O5E 1.958(14) . ?
Cr2E O7E 1.960(19) . ?
Cr3E F2E 1.914(11) . ?
Cr3E F3E 1.915(12) . ?
Cr3E O6E 1.960(18) . ?
Cr3E O8E 1.94(2) . ?
Cr3E O9E 1.933(16) . ?
Cr3E O11E 1.956(18) . ?
Cr4E F3E 1.935(11) . ?
Cr4E F4E 1.904(10) . ?
Cr4E O10E 1.933(14) . ?
Cr4E O12E 2.004(19) . ?
Cr4E O13E 1.951(14) . ?
Cr4E O15E 1.933(16) . ?
Cr5E F4E 1.940(11) . ?
Cr5E F5E 1.906(9) . ?
Cr5E O14E 1.956(15) . ?
Cr5E O16E 1.995(18) . ?
Cr5E O17E 1.987(17) . ?
Cr5E O19E 1.975(17) . ?
Cr6E F5E 1.943(10) . ?
Cr6E F6E 1.929(9) . ?
Cr6E O18E 1.98(2) . ?
Cr6E O20E 1.93(3) . ?
Cr6E O21E 1.97(2) . ?
Cr6E O23E 2.05(3) . ?
Cr7E F6E 1.973(10) . ?
Cr7E F7E 1.911(9) . ?
Cr7E O22E 1.82(3) . ?
Cr7E O24E 2.03(3) . ?
Cr7E O25E 2.15(3) . ?
Cr7E O27E 1.79(3) . ?
Cr8E F7E 1.941(10) . ?
Cr8E F8E 2.004(10) . ?
Cr8E O26E 1.84(2) . ?
Cr8E O28E 2.14(3) . ?
Cr8E O29E 2.05(2) . ?
Cr8E O31E 1.86(2) . ?
O1E C1E 1.238(12) . ?
O2E C1E 1.271(12) . ?
C1E C2E 1.547(12) . ?
C2E C3E 1.485(13) . ?
C2E C4E 1.501(13) . ?
C2E C5E 1.508(13) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
O3E C6E 1.240(12) . ?
O4E C6E 1.253(12) . ?
C6E C7E 1.535(12) . ?
C7E C8E 1.514(13) . ?
C7E C9E 1.515(13) . ?
C7E C10E 1.495(13) . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C10E H10J 0.9800 . ?
C10E H10K 0.9800 . ?
C10E H10L 0.9800 . ?
O5E C11E 1.253(12) . ?
O6E C11E 1.265(12) . ?
C11E C12E 1.529(12) . ?
C12E C13E 1.490(13) . ?
C12E C14E 1.547(13) . ?
C12E C15E 1.485(13) . ?
C13E H13J 0.9800 . ?
C13E H13K 0.9800 . ?
C13E H13L 0.9800 . ?
C14E H14J 0.9800 . ?
C14E H14K 0.9800 . ?
C14E H14L 0.9800 . ?
C15E H15J 0.9800 . ?
C15E H15K 0.9800 . ?
C15E H15L 0.9800 . ?
O7E C16E 1.235(12) . ?
O8E C16E 1.243(12) . ?
C16E C17E 1.540(12) . ?
C17E C18E 1.513(13) . ?
C17E C19E 1.516(13) . ?
C17E C20E 1.490(13) . ?
C18E H18J 0.9800 . ?
C18E H18K 0.9800 . ?
C18E H18L 0.9800 . ?
C19E H19J 0.9800 . ?
C19E H19K 0.9800 . ?
C19E H19L 0.9800 . ?
C20E H20J 0.9800 . ?
C20E H20K 0.9800 . ?
C20E H20L 0.9800 . ?
O9E C21E 1.259(12) . ?
O10E C21E 1.259(12) . ?
C21E C22E 1.553(12) . ?
C22E C23E 1.483(13) . ?
C22E C24E 1.533(14) . ?
C22E C25E 1.482(13) . ?
C23E H23M 0.9800 . ?
C23E H23N 0.9800 . ?
C23E H23O 0.9800 . ?
C24E H24M 0.9800 . ?
C24E H24N 0.9800 . ?
C24E H24O 0.9800 . ?
C25E H25M 0.9800 . ?
C25E H25N 0.9800 . ?
C25E H25O 0.9800 . ?
O11E C26E 1.247(12) . ?
O12E C26E 1.238(12) . ?
C26E C27E 1.541(13) . ?
C27E C28E 1.486(13) . ?
C27E C29E 1.540(14) . ?
C27E C30E 1.474(13) . ?
C28E H28J 0.9800 . ?
C28E H28K 0.9800 . ?
C28E H28L 0.9800 . ?
C29E H29J 0.9800 . ?
C29E H29K 0.9800 . ?
C29E H29L 0.9800 . ?
C30E H30J 0.9800 . ?
C30E H30K 0.9800 . ?
C30E H30L 0.9800 . ?
O13E C31E 1.245(12) . ?
O14E C31E 1.247(12) . ?
C31E C32E 1.529(12) . ?
C32E C33E 1.520(13) . ?
C32E C34E 1.503(13) . ?
C32E C35E 1.490(13) . ?
C33E H33J 0.9800 . ?
C33E H33K 0.9800 . ?
C33E H33L 0.9800 . ?
C34E H34J 0.9800 . ?
C34E H34K 0.9800 . ?
C34E H34L 0.9800 . ?
C35E H35J 0.9800 . ?
C35E H35K 0.9800 . ?
C35E H35L 0.9800 . ?
O15E C36E 1.252(12) . ?
O16E C36E 1.250(12) . ?
C36E C37E 1.547(13) . ?
C37E C38E 1.509(13) . ?
C37E C39E 1.523(13) . ?
C37E C40E 1.486(13) . ?
C38E H38J 0.9800 . ?
C38E H38K 0.9800 . ?
C38E H38L 0.9800 . ?
C39E H39J 0.9800 . ?
C39E H39K 0.9800 . ?
C39E H39L 0.9800 . ?
C40E H40J 0.9800 . ?
C40E H40K 0.9800 . ?
C40E H40L 0.9800 . ?
O17E C41E 1.257(13) . ?
O18E C41E 1.264(13) . ?
C41E C42E 1.548(13) . ?
C42E C43E 1.481(13) . ?
C42E C44E 1.523(14) . ?
C42E C45E 1.482(13) . ?
C43E H43J 0.9800 . ?
C43E H43K 0.9800 . ?
C43E H43L 0.9800 . ?
C44E H44J 0.9800 . ?
C44E H44K 0.9800 . ?
C44E H44L 0.9800 . ?
C45E H45J 0.9800 . ?
C45E H45K 0.9800 . ?
C45E H45L 0.9800 . ?
O19E C46E 1.260(12) . ?
O20E C46E 1.268(12) . ?
C46E C47E 1.543(12) . ?
C47E C48E 1.490(13) . ?
C47E C49E 1.526(14) . ?
C47E C50E 1.507(13) . ?
C48E H48J 0.9800 . ?
C48E H48K 0.9800 . ?
C48E H48L 0.9800 . ?
C49E H49J 0.9800 . ?
C49E H49K 0.9800 . ?
C49E H49L 0.9800 . ?
C50E H50J 0.9800 . ?
C50E H50K 0.9800 . ?
C50E H50L 0.9800 . ?
O21E C51E 1.244(12) . ?
O22E C51E 1.246(13) . ?
C51E C52E 1.545(13) . ?
C52E C53E 1.503(13) . ?
C52E C54E 1.516(14) . ?
C52E C55E 1.504(14) . ?
C53E H53J 0.9800 . ?
C53E H53K 0.9800 . ?
C53E H53L 0.9800 . ?
C54E H54J 0.9800 . ?
C54E H54K 0.9800 . ?
C54E H54L 0.9800 . ?
C55E H55J 0.9800 . ?
C55E H55K 0.9800 . ?
C55E H55L 0.9800 . ?
O23E C56E 1.235(12) . ?
O24E C56E 1.250(13) . ?
C56E C57E 1.539(12) . ?
C57E C58E 1.504(13) . ?
C57E C59E 1.505(13) . ?
C57E C60E 1.496(13) . ?
C58E H58J 0.9800 . ?
C58E H58K 0.9800 . ?
C58E H58L 0.9800 . ?
C59E H59J 0.9800 . ?
C59E H59K 0.9800 . ?
C59E H59L 0.9800 . ?
C60E H60J 0.9800 . ?
C60E H60K 0.9800 . ?
C60E H60L 0.9800 . ?
O25E C61E 1.252(13) . ?
O26E C61E 1.246(13) . ?
C61E C62E 1.556(12) . ?
C62E C63E 1.519(13) . ?
C62E C64E 1.517(13) . ?
C62E C65E 1.495(13) . ?
C63E H63J 0.9800 . ?
C63E H63K 0.9800 . ?
C63E H63L 0.9800 . ?
C64E H64J 0.9800 . ?
C64E H64K 0.9800 . ?
C64E H64L 0.9800 . ?
C65E H65J 0.9800 . ?
C65E H65K 0.9800 . ?
C65E H65L 0.9800 . ?
O27E C66E 1.246(12) . ?
O28E C66E 1.251(12) . ?
C66E C67E 1.550(12) . ?
C67E C68E 1.518(13) . ?
C67E C69E 1.515(13) . ?
C67E C70E 1.496(13) . ?
C68E H68J 0.9800 . ?
C68E H68K 0.9800 . ?
C68E H68L 0.9800 . ?
C69E H69J 0.9800 . ?
C69E H69K 0.9800 . ?
C69E H69L 0.9800 . ?
C70E H70J 0.9800 . ?
C70E H70K 0.9800 . ?
C70E H70L 0.9800 . ?
O29E C71E 1.254(12) . ?
O30E C71E 1.238(12) . ?
C71E C72E 1.556(12) . ?
C72E C73E 1.487(13) . ?
C72E C74E 1.512(13) . ?
C72E C75E 1.501(13) . ?
C73E H73J 0.9800 . ?
C73E H73K 0.9800 . ?
C73E H73L 0.9800 . ?
C74E H74J 0.9800 . ?
C74E H74K 0.9800 . ?
C74E H74L 0.9800 . ?
C75E H75J 0.9800 . ?
C75E H75K 0.9800 . ?
C75E H75L 0.9800 . ?
O31E C76E 1.236(12) . ?
O32E C76E 1.251(12) . ?
C76E C77E 1.538(12) . ?
C77E C78E 1.499(13) . ?
C77E C79E 1.501(13) . ?
C77E C80E 1.483(13) . ?
C78E H78J 0.9800 . ?
C78E H78K 0.9800 . ?
C78E H78L 0.9800 . ?
C79E H79J 0.9800 . ?
C79E H79K 0.9800 . ?
C79E H79L 0.9800 . ?
C80E H80J 0.9800 . ?
C80E H80K 0.9800 . ?
C80E H80L 0.9800 . ?
Cl1F C5F 1.786(13) . ?
O1F C1F 1.328(12) . ?
N1F C1F 1.301(13) . ?
N1F C5F 1.348(14) . ?
C1F C2F 1.422(13) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.372(15) . ?
C3F H3F 0.9500 . ?
C3F C4F 1.396(15) . ?
C4F H4F 0.9500 . ?
C4F C5F 1.416(14) . ?
C21F C22F 1.549(13) . ?
C22F C23F 1.512(13) . ?
C22F C24F 1.520(14) . ?
C22F C25F 1.502(13) . ?
C23F H23D 0.9800 . ?
C23F H23E 0.9800 . ?
C23F H23F 0.9800 . ?
C24F H24D 0.9800 . ?
C24F H24E 0.9800 . ?
C24F H24F 0.9800 . ?
C25F H25D 0.9800 . ?
C25F H25E 0.9800 . ?
C25F H25F 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
C101 N101 Ni1D 118.1(5) . . ?
C105 N101 C101 118.5(7) . . ?
C105 N101 Ni1D 123.1(5) . . ?
H10M N102 H10N 107.5 . . ?
C112 N102 H10M 108.4 . . ?
C112 N102 H10N 108.4 . . ?
C112 N102 C113 115.5(6) . . ?
C113 N102 H10M 108.4 . . ?
C113 N102 H10N 108.4 . . ?
N101 C101 C102 120.4(8) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 C101 119.2(8) . . ?
C103 C102 H102 120.4 . . ?
C102 C103 H103 119.3 . . ?
C104 C103 C102 121.4(9) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 C105 115.9(7) . . ?
C103 C104 C106 123.0(8) . . ?
C105 C104 C106 120.8(8) . . ?
N101 C105 C104 124.4(7) . . ?
N101 C105 H105 117.8 . . ?
C104 C105 H105 117.8 . . ?
C107 C106 C104 119.6(9) . . ?
C111 C106 C104 121.7(9) . . ?
C111 C106 C107 118.7(8) . . ?
C106 C107 H107 118.9 . . ?
C106 C107 C108 122.2(9) . . ?
C108 C107 H107 118.9 . . ?
C107 C108 H108 120.3 . . ?
C109 C108 C107 119.4(9) . . ?
C109 C108 H108 120.3 . . ?
C108 C109 C110 119.3(7) . . ?
C108 C109 C112 122.6(8) . . ?
C110 C109 C112 118.0(8) . . ?
C109 C110 H110 120.1 . . ?
C109 C110 C111 119.8(8) . . ?
C111 C110 H110 120.1 . . ?
C106 C111 C110 120.6(8) . . ?
C106 C111 H111 119.7 . . ?
C110 C111 H111 119.7 . . ?
N102 C112 C109 111.9(6) . . ?
N102 C112 H11A 109.2 . . ?
N102 C112 H11B 109.2 . . ?
C109 C112 H11A 109.2 . . ?
C109 C112 H11B 109.2 . . ?
H11A C112 H11B 107.9 . . ?
N102 C113 H11C 109.4 . . ?
N102 C113 H11D 109.4 . . ?
N102 C113 C114 111.1(6) . . ?
H11C C113 H11D 108.0 . . ?
C114 C113 H11C 109.4 . . ?
C114 C113 H11D 109.4 . . ?
C113 C114 H11E 108.7 . . ?
C113 C114 H11F 108.7 . . ?
C113 C114 C115 114.2(7) . . ?
H11E C114 H11F 107.6 . . ?
C115 C114 H11E 108.7 . . ?
C115 C114 H11F 108.7 . . ?
C116 C115 C114 121.1(7) . . ?
C116 C115 C120 120.0 . . ?
C120 C115 C114 118.8(7) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
C201 N201 C205 116.3(6) . . ?
C201 N201 Ni3D 121.5(5) . . ?
C205 N201 Ni3D 121.9(5) . . ?
H20M N202 H20N 107.8 . . ?
C212 N202 H20M 109.1 . . ?
C212 N202 H20N 109.1 . . ?
C212 N202 C213 112.5(5) . . ?
C213 N202 H20M 109.1 . . ?
C213 N202 H20N 109.1 . . ?
N201 C201 H201 118.7 . . ?
N201 C201 C202 122.6(7) . . ?
C202 C201 H201 118.7 . . ?
C201 C202 H202 120.9 . . ?
C203 C202 C201 118.1(8) . . ?
C203 C202 H202 120.9 . . ?
C202 C203 H203 119.2 . . ?
C204 C203 C202 121.6(8) . . ?
C204 C203 H203 119.2 . . ?
C203 C204 C205 115.8(7) . . ?
C203 C204 C206 122.5(7) . . ?
C205 C204 C206 121.7(7) . . ?
N201 C205 C204 125.6(7) . . ?
N201 C205 H205 117.2 . . ?
C204 C205 H205 117.2 . . ?
C207 C206 C204 122.2(8) . . ?
C207 C206 C211 117.6(7) . . ?
C211 C206 C204 120.2(7) . . ?
C206 C207 H207 119.1 . . ?
C206 C207 C208 121.9(9) . . ?
C208 C207 H207 119.1 . . ?
C207 C208 H208 119.7 . . ?
C209 C208 C207 120.6(8) . . ?
C209 C208 H208 119.7 . . ?
C208 C209 C210 118.5(7) . . ?
C208 C209 C212 120.2(8) . . ?
C210 C209 C212 121.0(8) . . ?
C209 C210 H210 120.3 . . ?
C209 C210 C211 119.3(8) . . ?
C211 C210 H210 120.3 . . ?
C206 C211 C210 122.0(7) . . ?
C206 C211 H211 119.0 . . ?
C210 C211 H211 119.0 . . ?
N202 C212 C209 113.6(6) . . ?
N202 C212 H21A 108.8 . . ?
N202 C212 H21B 108.8 . . ?
C209 C212 H21A 108.8 . . ?
C209 C212 H21B 108.8 . . ?
H21A C212 H21B 107.7 . . ?
N202 C213 H21C 109.5 . . ?
N202 C213 H21D 109.5 . . ?
H21C C213 H21D 108.0 . . ?
C214 C213 N202 110.9(6) . . ?
C214 C213 H21C 109.5 . . ?
C214 C213 H21D 109.5 . . ?
C213 C214 H21E 109.1 . . ?
C213 C214 H21F 109.1 . . ?
C213 C214 C215 112.3(6) . . ?
H21E C214 H21F 107.9 . . ?
C215 C214 H21E 109.1 . . ?
C215 C214 H21F 109.1 . . ?
C216 C215 C214 121.7(5) . . ?
C216 C215 C220 120.0 . . ?
C220 C215 C214 118.2(5) . . ?
C215 C216 H216 120.0 . . ?
C215 C216 C217 120.0 . . ?
C217 C216 H216 120.0 . . ?
C216 C217 H217 120.0 . . ?
C218 C217 C216 120.0 . . ?
C218 C217 H217 120.0 . . ?
C217 C218 H218 120.0 . . ?
C217 C218 C219 120.0 . . ?
C219 C218 H218 120.0 . . ?
C218 C219 H219 120.0 . . ?
C220 C219 C218 120.0 . . ?
C220 C219 H219 120.0 . . ?
C215 C220 H220 120.0 . . ?
C219 C220 C215 120.0 . . ?
C219 C220 H220 120.0 . . ?
C301 N301 Ni5D 118.9(4) . . ?
C305 N301 C301 118.1(5) . . ?
C305 N301 Ni5D 123.0(4) . . ?
H30M N302 H30N 106.9 . . ?
C312 N302 H30M 107.4 . . ?
C312 N302 H30N 107.4 . . ?
C312 N302 C313 119.8(7) . . ?
C313 N302 H30M 107.4 . . ?
C313 N302 H30N 107.4 . . ?
N301 C301 H301 119.3 . . ?
N301 C301 C302 121.3(7) . . ?
C302 C301 H301 119.3 . . ?
C301 C302 H302 120.7 . . ?
C301 C302 C303 118.5(7) . . ?
C303 C302 H302 120.7 . . ?
C302 C303 H303 118.8 . . ?
C304 C303 C302 122.3(7) . . ?
C304 C303 H303 118.8 . . ?
C303 C304 C305 115.3(6) . . ?
C303 C304 C306 121.8(6) . . ?
C305 C304 C306 122.9(6) . . ?
N301 C305 C304 124.5(6) . . ?
N301 C305 H305 117.8 . . ?
C304 C305 H305 117.8 . . ?
C307 C306 C304 118.6(7) . . ?
C307 C306 C311 116.6(8) . . ?
C311 C306 C304 124.7(7) . . ?
C306 C307 H307 119.2 . . ?
C306 C307 C308 121.6(9) . . ?
C308 C307 H307 119.2 . . ?
C307 C308 H308 119.6 . . ?
C307 C308 C309 120.7(10) . . ?
C309 C308 H308 119.6 . . ?
C308 C309 C312 128.7(8) . . ?
C310 C309 C308 115.5(8) . . ?
C310 C309 C312 115.1(8) . . ?
C309 C310 H310 119.0 . . ?
C309 C310 C311 121.9(8) . . ?
C311 C310 H310 119.0 . . ?
C306 C311 C310 122.3(9) . . ?
C306 C311 H311 118.9 . . ?
C310 C311 H311 118.9 . . ?
N302 C312 C309 121.0(8) . . ?
N302 C312 H31A 107.1 . . ?
N302 C312 H31B 107.1 . . ?
C309 C312 H31A 107.1 . . ?
C309 C312 H31B 107.1 . . ?
H31A C312 H31B 106.8 . . ?
N302 C313 H31C 109.4 . . ?
N302 C313 H31D 109.4 . . ?
H31C C313 H31D 108.0 . . ?
C314 C313 N302 111.3(9) . . ?
C314 C313 H31C 109.4 . . ?
C314 C313 H31D 109.4 . . ?
C313 C314 H31E 109.7 . . ?
C313 C314 H31F 109.7 . . ?
C313 C314 C315 109.6(9) . . ?
H31E C314 H31F 108.2 . . ?
C315 C314 H31E 109.7 . . ?
C315 C314 H31F 109.7 . . ?
C316 C315 C314 121.0(7) . . ?
C316 C315 C320 120.0 . . ?
C320 C315 C314 118.9(7) . . ?
C315 C316 H316 120.0 . . ?
C315 C316 C317 120.0 . . ?
C317 C316 H316 120.0 . . ?
C316 C317 H317 120.0 . . ?
C318 C317 C316 120.0 . . ?
C318 C317 H317 120.0 . . ?
C317 C318 H318 120.0 . . ?
C317 C318 C319 120.0 . . ?
C319 C318 H318 120.0 . . ?
C318 C319 H319 120.0 . . ?
C320 C319 C318 120.0 . . ?
C320 C319 H319 120.0 . . ?
C315 C320 H320 120.0 . . ?
C319 C320 C315 120.0 . . ?
C319 C320 H320 120.0 . . ?
F1A Cr1A F8A 89.6(2) . . ?
F1A Cr1A O1A 91.0(3) . . ?
F1A Cr1A O3A 92.0(3) . . ?
F1A Cr1A O30A 178.5(3) . . ?
F1A Cr1A O32A 87.9(3) . . ?
F8A Cr1A O1A 177.1(3) . . ?
F8A Cr1A O3A 91.2(3) . . ?
F8A Cr1A O30A 91.7(3) . . ?
F8A Cr1A O32A 90.6(3) . . ?
O3A Cr1A O1A 91.7(3) . . ?
O3A Cr1A O30A 87.2(4) . . ?
O3A Cr1A O32A 178.3(3) . . ?
O30A Cr1A O1A 87.8(3) . . ?
O32A Cr1A O1A 86.6(4) . . ?
O32A Cr1A O30A 92.9(4) . . ?
F1A Cr2A F2A 90.5(2) . . ?
F1A Cr2A O4A 91.7(3) . . ?
F1A Cr2A O5A 177.8(4) . . ?
F1A Cr2A O7A 90.6(3) . . ?
F2A Cr2A O4A 90.3(3) . . ?
F2A Cr2A O5A 89.5(4) . . ?
F2A Cr2A O7A 91.4(3) . . ?
O2A Cr2A F1A 91.3(3) . . ?
O2A Cr2A F2A 178.1(4) . . ?
O2A Cr2A O4A 89.1(4) . . ?
O2A Cr2A O5A 88.6(4) . . ?
O2A Cr2A O7A 89.2(4) . . ?
O4A Cr2A O5A 86.1(5) . . ?
O4A Cr2A O7A 177.1(4) . . ?
O7A Cr2A O5A 91.6(5) . . ?
F2A Cr3A F3A 90.0(2) . . ?
F2A Cr3A O8A 89.7(3) . . ?
F2A Cr3A O9A 176.9(4) . . ?
F2A Cr3A O11A 91.0(3) . . ?
F3A Cr3A O8A 88.9(3) . . ?
F3A Cr3A O9A 90.2(3) . . ?
F3A Cr3A O11A 91.9(3) . . ?
O6A Cr3A F2A 92.4(3) . . ?
O6A Cr3A F3A 177.3(4) . . ?
O6A Cr3A O8A 89.9(5) . . ?
O6A Cr3A O9A 87.3(4) . . ?
O6A Cr3A O11A 89.3(5) . . ?
O8A Cr3A O9A 87.2(4) . . ?
O8A Cr3A O11A 179.0(4) . . ?
O9A Cr3A O11A 92.1(4) . . ?
F3A Cr4A O12A 89.2(3) . . ?
F3A Cr4A O15A 93.9(3) . . ?
F4A Cr4A F3A 87.3(2) . . ?
F4A Cr4A O10A 177.8(3) . . ?
F4A Cr4A O12A 91.9(2) . . ?
F4A Cr4A O13A 92.9(3) . . ?
F4A Cr4A O15A 91.4(3) . . ?
O10A Cr4A F3A 92.5(3) . . ?
O10A Cr4A O12A 90.3(3) . . ?
O10A Cr4A O13A 87.4(4) . . ?
O10A Cr4A O15A 86.4(3) . . ?
O13A Cr4A F3A 175.6(3) . . ?
O13A Cr4A O12A 86.4(3) . . ?
O13A Cr4A O15A 90.4(3) . . ?
O15A Cr4A O12A 175.6(3) . . ?
F4A Cr5A O14A 92.4(3) . . ?
F4A Cr5A O16A 90.6(3) . . ?
F4A Cr5A O17A 178.8(3) . . ?
F4A Cr5A O19A 89.5(3) . . ?
F5A Cr5A F4A 87.4(2) . . ?
F5A Cr5A O14A 179.4(3) . . ?
F5A Cr5A O16A 91.9(3) . . ?
F5A Cr5A O17A 91.5(3) . . ?
F5A Cr5A O19A 92.5(3) . . ?
O14A Cr5A O16A 88.6(3) . . ?
O14A Cr5A O17A 88.7(3) . . ?
O16A Cr5A O17A 89.1(3) . . ?
O19A Cr5A O14A 87.0(3) . . ?
O19A Cr5A O16A 175.6(3) . . ?
O19A Cr5A O17A 90.9(3) . . ?
F5A Cr6A F6A 85.7(2) . . ?
F5A Cr6A O21A 177.9(3) . . ?
F5A Cr6A O23A 91.2(3) . . ?
F6A Cr6A O21A 93.1(3) . . ?
F6A Cr6A O23A 91.0(2) . . ?
O18A Cr6A F5A 92.6(3) . . ?
O18A Cr6A F6A 178.3(3) . . ?
O18A Cr6A O20A 91.9(3) . . ?
O18A Cr6A O21A 88.6(3) . . ?
O18A Cr6A O23A 88.8(3) . . ?
O20A Cr6A F5A 94.4(3) . . ?
O20A Cr6A F6A 88.5(2) . . ?
O20A Cr6A O21A 87.3(3) . . ?
O20A Cr6A O23A 174.3(3) . . ?
O21A Cr6A O23A 87.1(3) . . ?
F6A Cr7A F7A 87.4(2) . . ?
F6A Cr7A O22A 92.8(3) . . ?
F6A Cr7A O24A 91.8(2) . . ?
F6A Cr7A O25A 178.5(3) . . ?
F6A Cr7A O27A 92.4(2) . . ?
F7A Cr7A O24A 90.9(3) . . ?
F7A Cr7A O25A 93.8(3) . . ?
F7A Cr7A O27A 88.6(2) . . ?
O22A Cr7A F7A 177.3(3) . . ?
O22A Cr7A O24A 91.8(3) . . ?
O22A Cr7A O25A 86.0(3) . . ?
O22A Cr7A O27A 88.7(3) . . ?
O24A Cr7A O25A 87.3(3) . . ?
O24A Cr7A O27A 175.7(3) . . ?
O25A Cr7A O27A 88.5(3) . . ?
F7A Cr8A F8A 89.5(2) . . ?
F7A Cr8A O26A 91.5(3) . . ?
F7A Cr8A O28A 92.9(3) . . ?
F7A Cr8A O29A 176.7(3) . . ?
F7A Cr8A O31A 89.1(3) . . ?
F8A Cr8A O26A 178.7(3) . . ?
F8A Cr8A O29A 93.7(3) . . ?
O26A Cr8A O29A 85.2(3) . . ?
O28A Cr8A F8A 89.3(3) . . ?
O28A Cr8A O26A 91.5(4) . . ?
O28A Cr8A O29A 87.2(3) . . ?
O31A Cr8A F8A 90.7(3) . . ?
O31A Cr8A O26A 88.5(4) . . ?
O31A Cr8A O28A 178.0(3) . . ?
O31A Cr8A O29A 90.8(3) . . ?
Cr1A F1A Cr2A 124.0(2) . . ?
Cr3A F2A Cr2A 123.7(3) . . ?
Cr3A F3A Cr4A 122.6(3) . . ?
Cr4A F4A Cr5A 123.3(2) . . ?
Cr5A F5A Cr6A 121.4(3) . . ?
Cr7A F6A Cr6A 122.4(3) . . ?
Cr8A F7A Cr7A 122.0(3) . . ?
Cr1A F8A Cr8A 123.3(3) . . ?
C1A O1A Cr1A 132.5(7) . . ?
C1A O2A Cr2A 137.2(8) . . ?
O1A C1A C2A 116.9(10) . . ?
O2A C1A O1A 123.9(10) . . ?
O2A C1A C2A 118.7(10) . . ?
C1A C2A C5A 108.9(10) . . ?
C3A C2A C1A 111.1(9) . . ?
C3A C2A C4A 109.9(11) . . ?
C3A C2A C5A 111.7(12) . . ?
C4A C2A C1A 108.0(9) . . ?
C4A C2A C5A 107.0(11) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A O3A Cr1A 133.9(7) . . ?
C6A O4A Cr2A 133.8(8) . . ?
O3A C6A C7A 120.2(10) . . ?
O4A C6A O3A 127.3(9) . . ?
O4A C6A C7A 112.2(10) . . ?
C8A C7A C6A 108.9(10) . . ?
C9A C7A C6A 107.0(10) . . ?
C9A C7A C8A 114.2(12) . . ?
C9A C7A C10A 112.5(12) . . ?
C10A C7A C6A 103.6(10) . . ?
C10A C7A C8A 110.0(13) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11A O5A Cr2A 133.1(9) . . ?
C11A O6A Cr3A 136.1(10) . . ?
O5A C11A C12A 118.2(11) . . ?
O6A C11A O5A 123.8(12) . . ?
O6A C11A C12A 118.0(12) . . ?
C13A C12A C11A 111.5(14) . . ?
C13A C12A C14A 108.9(15) . . ?
C14A C12A C11A 103.1(13) . . ?
C15A C12A C11A 112.3(12) . . ?
C15A C12A C13A 108.5(15) . . ?
C15A C12A C14A 112.4(15) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C16A O7A Cr2A 137.1(7) . . ?
C16A O8A Cr3A 135.2(8) . . ?
O7A C16A C17A 117.6(9) . . ?
O8A C16A O7A 121.8(9) . . ?
O8A C16A C17A 120.5(9) . . ?
C18A C17A C16A 111.3(9) . . ?
C19A C17A C16A 107.4(11) . . ?
C19A C17A C18A 108.1(11) . . ?
C20A C17A C16A 111.3(10) . . ?
C20A C17A C18A 110.0(11) . . ?
C20A C17A C19A 108.7(12) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21A O9A Cr3A 133.7(8) . . ?
C21A O10A Cr4A 135.2(8) . . ?
O9A C21A C22A 117.1(10) . . ?
O10A C21A O9A 124.2(10) . . ?
O10A C21A C22A 118.6(10) . . ?
C23A C22A C21A 106.6(11) . . ?
C23A C22A C24A 109.8(13) . . ?
C23A C22A C25A 112.4(13) . . ?
C24A C22A C21A 106.0(10) . . ?
C25A C22A C21A 111.2(10) . . ?
C25A C22A C24A 110.6(12) . . ?
C22A C23A H23G 109.5 . . ?
C22A C23A H23H 109.5 . . ?
C22A C23A H23I 109.5 . . ?
H23G C23A H23H 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C22A C24A H24G 109.5 . . ?
C22A C24A H24H 109.5 . . ?
C22A C24A H24I 109.5 . . ?
H24G C24A H24H 109.5 . . ?
H24G C24A H24I 109.5 . . ?
H24H C24A H24I 109.5 . . ?
C22A C25A H25G 109.5 . . ?
C22A C25A H25H 109.5 . . ?
C22A C25A H25I 109.5 . . ?
H25G C25A H25H 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
C26A O11A Cr3A 137.9(7) . . ?
C26A O12A Cr4A 134.1(7) . . ?
O11A C26A C27A 119.8(10) . . ?
O12A C26A O11A 122.1(10) . . ?
O12A C26A C27A 117.7(9) . . ?
C28A C27A C26A 107.0(9) . . ?
C29A C27A C26A 108.6(10) . . ?
C29A C27A C28A 111.6(11) . . ?
C30A C27A C26A 105.5(9) . . ?
C30A C27A C28A 112.8(11) . . ?
C30A C27A C29A 111.0(12) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31A O13A Cr4A 134.9(7) . . ?
C31A O14A Cr5A 134.1(7) . . ?
O13A C31A O14A 126.3(10) . . ?
O13A C31A C32A 117.7(10) . . ?
O14A C31A C32A 115.8(10) . . ?
C33A C32A C31A 107.3(8) . . ?
C34A C32A C31A 108.4(10) . . ?
C34A C32A C33A 112.4(10) . . ?
C35A C32A C31A 110.5(9) . . ?
C35A C32A C33A 110.3(11) . . ?
C35A C32A C34A 107.8(11) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A O15A Cr4A 134.7(7) . . ?
C36A O16A Cr5A 129.7(7) . . ?
O15A C36A O16A 125.7(8) . . ?
O15A C36A C37A 117.7(9) . . ?
O16A C36A C37A 116.2(9) . . ?
C38A C37A C36A 104.5(8) . . ?
C38A C37A C39A 111.0(11) . . ?
C38A C37A C40A 112.9(10) . . ?
C39A C37A C36A 109.0(8) . . ?
C40A C37A C36A 111.0(9) . . ?
C40A C37A C39A 108.3(9) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41A O17A Cr5A 134.0(7) . . ?
C41A O18A Cr6A 133.0(7) . . ?
O17A C41A C42A 117.5(10) . . ?
O18A C41A O17A 126.9(9) . . ?
O18A C41A C42A 114.3(10) . . ?
C43A C42A C41A 105.1(10) . . ?
C43A C42A C45A 112.1(13) . . ?
C44A C42A C41A 110.6(10) . . ?
C44A C42A C43A 115.3(13) . . ?
C44A C42A C45A 105.3(13) . . ?
C45A C42A C41A 108.4(12) . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C42A C45A H45D 109.5 . . ?
C42A C45A H45E 109.5 . . ?
C42A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C46A O19A Cr5A 134.1(7) . . ?
C46A O20A Cr6A 133.2(7) . . ?
O19A C46A O20A 127.0(9) . . ?
O19A C46A C47A 117.3(9) . . ?
O20A C46A C47A 115.5(9) . . ?
C48A C47A C46A 108.7(9) . . ?
C48A C47A C49A 108.5(11) . . ?
C49A C47A C46A 106.1(10) . . ?
C50A C47A C46A 108.8(10) . . ?
C50A C47A C48A 115.6(13) . . ?
C50A C47A C49A 108.7(13) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C51A O21A Cr6A 132.8(7) . . ?
C51A O22A Cr7A 131.3(7) . . ?
O21A C51A O22A 126.7(9) . . ?
O21A C51A C52A 119.6(9) . . ?
O22A C51A C52A 113.7(9) . . ?
C53A C52A C51A 110.4(10) . . ?
C53A C52A C54A 108.9(14) . . ?
C53A C52A C55A 116.1(13) . . ?
C54A C52A C51A 109.1(10) . . ?
C55A C52A C51A 104.9(11) . . ?
C55A C52A C54A 107.2(13) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C56A O23A Cr6A 129.1(7) . . ?
C56A O24A Cr7A 139.6(6) . . ?
O23A C56A O24A 123.4(9) . . ?
O23A C56A C57A 121.3(9) . . ?
O24A C56A C57A 115.3(9) . . ?
C56A C57A C59A 105.5(9) . . ?
C58A C57A C56A 107.8(9) . . ?
C58A C57A C59A 111.2(10) . . ?
C60A C57A C56A 110.7(9) . . ?
C60A C57A C58A 112.8(10) . . ?
C60A C57A C59A 108.6(10) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C61A O25A Cr7A 131.7(7) . . ?
C61A O26A Cr8A 125.4(8) . . ?
O25A C61A C62A 116.0(9) . . ?
O26A C61A O25A 127.7(10) . . ?
O26A C61A C62A 116.3(9) . . ?
C63A C62A C61A 108.3(11) . . ?
C63A C62A C64A 109.7(13) . . ?
C64A C62A C61A 105.7(11) . . ?
C65A C62A C61A 108.3(10) . . ?
C65A C62A C63A 111.1(13) . . ?
C65A C62A C64A 113.4(12) . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C66A O27A Cr7A 125.8(6) . . ?
C66A O28A Cr8A 134.6(6) . . ?
O27A C66A C67A 116.7(8) . . ?
O28A C66A O27A 126.4(8) . . ?
O28A C66A C67A 116.6(8) . . ?
C68A C67A C66A 106.5(9) . . ?
C69A C67A C66A 108.8(9) . . ?
C69A C67A C68A 106.4(10) . . ?
C70A C67A C66A 111.1(8) . . ?
C70A C67A C68A 112.8(11) . . ?
C70A C67A C69A 111.1(11) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C71A O29A Cr8A 133.5(7) . . ?
C71A O30A Cr1A 128.4(7) . . ?
O29A C71A O30A 127.5(9) . . ?
O29A C71A C72A 113.9(9) . . ?
O30A C71A C72A 118.3(9) . . ?
C73A C72A C71A 108.3(10) . . ?
C73A C72A C74A 114.7(12) . . ?
C73A C72A C75A 113.4(14) . . ?
C74A C72A C71A 109.8(9) . . ?
C74A C72A C75A 103.9(13) . . ?
C75A C72A C71A 106.5(10) . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C72A C74A H74D 109.5 . . ?
C72A C74A H74E 109.5 . . ?
C72A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C76A O31A Cr8A 129.1(8) . . ?
C76A O32A Cr1A 136.0(7) . . ?
O31A C76A C77A 117.5(10) . . ?
O32A C76A O31A 126.8(11) . . ?
O32A C76A C77A 115.7(10) . . ?
C76A C77A C79A 105.5(11) . . ?
C78A C77A C76A 109.9(11) . . ?
C78A C77A C79A 106.0(12) . . ?
C80A C77A C76A 109.2(11) . . ?
C80A C77A C78A 111.4(14) . . ?
C80A C77A C79A 114.6(15) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80D 109.5 . . ?
C77A C80A H80E 109.5 . . ?
C77A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
N201 Ni3D O13D 94.2(2) . . ?
N201 Ni3D O10D 92.1(2) . . ?
N201 Ni3D O6D 93.8(2) . . ?
N201 Ni3D O9D 173.7(2) . . ?
N201 Ni3D O1F 93.8(2) . . ?
O13D Ni3D O9D 79.64(18) . . ?
O10D Ni3D O13D 91.1(2) . . ?
O10D Ni3D O9D 89.56(18) . . ?
O6D Ni3D O13D 167.41(17) . . ?
O6D Ni3D O10D 78.9(2) . . ?
O6D Ni3D O9D 92.48(19) . . ?
O11D Ni3D N201 88.3(2) . . ?
O11D Ni3D O13D 93.3(2) . . ?
O11D Ni3D O10D 175.5(2) . . ?
O11D Ni3D O6D 96.5(2) . . ?
O11D Ni3D O9D 90.51(19) . . ?
O11D Ni3D O1F 96.5(2) . . ?
O1F Ni3D O13D 167.41(17) . . ?
O1F Ni3D O10D 78.9(2) . . ?
O1F Ni3D O9D 92.48(19) . . ?
O17D Ni4D O13D 94.6(2) . . ?
O17D Ni4D O9D 174.2(2) . . ?
O14D Ni4D O13D 174.14(19) . . ?
O14D Ni4D O17D 79.54(19) . . ?
O14D Ni4D O9D 106.19(19) . . ?
O9D Ni4D O13D 79.66(19) . . ?
O12D Ni4D O13D 89.7(2) . . ?
O12D Ni4D O17D 88.77(19) . . ?
O12D Ni4D O14D 90.0(2) . . ?
O12D Ni4D O9D 91.80(18) . . ?
O15D Ni4D O13D 89.53(19) . . ?
O15D Ni4D O17D 91.25(18) . . ?
O15D Ni4D O14D 90.80(18) . . ?
O15D Ni4D O9D 88.11(17) . . ?
O15D Ni4D O12D 179.2(2) . . ?
Ni3D O13D Ni4D 96.3(2) . . ?
Ni3D O13D H13M 112.5 . . ?
Ni3D O13D H13N 112.5 . . ?
Ni4D O13D H13M 112.5 . . ?
Ni4D O13D H13N 112.5 . . ?
H13M O13D H13N 110.0 . . ?
N301 Ni5D O16D 175.2(2) . . ?
O20D Ni5D N301 96.1(2) . . ?
O20D Ni5D O16D 79.88(17) . . ?
O17D Ni5D N301 91.7(2) . . ?
O17D Ni5D O20D 168.48(17) . . ?
O17D Ni5D O16D 91.95(18) . . ?
O14D Ni5D N301 90.69(19) . . ?
O14D Ni5D O20D 92.29(19) . . ?
O14D Ni5D O17D 79.08(19) . . ?
O14D Ni5D O16D 86.97(16) . . ?
O18D Ni5D N301 89.4(2) . . ?
O18D Ni5D O20D 90.7(2) . . ?
O18D Ni5D O17D 97.9(2) . . ?
O18D Ni5D O14D 177.0(2) . . ?
O18D Ni5D O16D 93.11(17) . . ?
O20D Ni6D O16D 80.29(17) . . ?
O21D Ni6D O20D 173.5(2) . . ?
O21D Ni6D O2D 79.0(2) . 2_666 ?
O21D Ni6D O16D 106.14(19) . . ?
O2D Ni6D O20D 94.62(19) 2_666 . ?
O2D Ni6D O16D 174.88(18) 2_666 . ?
O19D Ni6D O20D 89.10(19) . . ?
O19D Ni6D O21D 91.46(19) . . ?
O19D Ni6D O2D 88.8(2) . 2_666 ?
O19D Ni6D O16D 90.6(2) . . ?
O19D Ni6D O22D 177.8(2) . . ?
O22D Ni6D O20D 89.13(18) . . ?
O22D Ni6D O21D 90.15(18) . . ?
O22D Ni6D O2D 90.1(2) . 2_666 ?
O22D Ni6D O16D 90.38(17) . . ?
Ni5D O20D Ni6D 96.7(2) . . ?
Ni5D O20D H20O 112.4 . . ?
Ni5D O20D H20P 112.4 . . ?
Ni6D O20D H20O 112.4 . . ?
Ni6D O20D H20P 112.4 . . ?
H20O O20D H20P 110.0 . . ?
F1B Cr1B O1B 91.1(5) . . ?
F1B Cr1B O3B 88.0(6) . . ?
F1B Cr1B O30B 175.4(5) . . ?
F8B Cr1B F1B 90.8(6) . . ?
F8B Cr1B O1B 177.9(8) . . ?
F8B Cr1B O3B 87.5(7) . . ?
F8B Cr1B O30B 90.7(8) . . ?
F8B Cr1B O32B 95.6(7) . . ?
O1B Cr1B O3B 91.6(6) . . ?
O30B Cr1B O1B 87.3(6) . . ?
O30B Cr1B O3B 87.8(6) . . ?
O32B Cr1B F1B 90.4(7) . . ?
O32B Cr1B O1B 85.2(6) . . ?
O32B Cr1B O3B 176.4(7) . . ?
O32B Cr1B O30B 93.8(6) . . ?
F1B Cr2B F2B 88.3(5) . . ?
F1B Cr2B O2B 92.2(6) . . ?
F1B Cr2B O4B 92.5(6) . . ?
F1B Cr2B O5B 178.0(7) . . ?
F1B Cr2B O7B 93.6(7) . . ?
F2B Cr2B O2B 177.6(6) . . ?
F2B Cr2B O4B 90.7(6) . . ?
F2B Cr2B O5B 93.1(6) . . ?
F2B Cr2B O7B 92.1(7) . . ?
O4B Cr2B O2B 91.6(6) . . ?
O4B Cr2B O5B 86.1(7) . . ?
O4B Cr2B O7B 173.4(8) . . ?
O5B Cr2B O2B 86.5(6) . . ?
O7B Cr2B O2B 85.5(7) . . ?
O7B Cr2B O5B 87.8(8) . . ?
F2B Cr3B F3B 90.5(5) . . ?
F2B Cr3B O6B 91.2(6) . . ?
F2B Cr3B O8B 90.9(6) . . ?
F2B Cr3B O9B 174.9(7) . . ?
F3B Cr3B O6B 178.3(6) . . ?
F3B Cr3B O8B 93.2(8) . . ?
F3B Cr3B O9B 89.9(6) . . ?
O6B Cr3B O8B 87.0(9) . . ?
O6B Cr3B O9B 88.4(7) . . ?
O8B Cr3B O9B 84.0(7) . . ?
O11B Cr3B F2B 90.6(6) . . ?
O11B Cr3B F3B 91.7(6) . . ?
O11B Cr3B O6B 88.0(7) . . ?
O11B Cr3B O8B 174.8(8) . . ?
O11B Cr3B O9B 94.5(7) . . ?
F3B Cr4B O12B 88.2(6) . . ?
F3B Cr4B O13B 178.7(8) . . ?
F4B Cr4B F3B 87.4(5) . . ?
F4B Cr4B O10B 179.9(7) . . ?
F4B Cr4B O12B 89.0(6) . . ?
F4B Cr4B O13B 92.0(7) . . ?
F4B Cr4B O15B 94.0(6) . . ?
O10B Cr4B F3B 92.6(6) . . ?
O10B Cr4B O12B 91.1(6) . . ?
O10B Cr4B O13B 88.0(7) . . ?
O12B Cr4B O13B 90.6(8) . . ?
O15B Cr4B F3B 89.9(7) . . ?
O15B Cr4B O10B 85.9(6) . . ?
O15B Cr4B O12B 176.4(7) . . ?
O15B Cr4B O13B 91.3(9) . . ?
F4B Cr5B O16B 90.3(6) . . ?
F5B Cr5B F4B 87.8(5) . . ?
F5B Cr5B O14B 178.2(6) . . ?
F5B Cr5B O16B 89.9(7) . . ?
F5B Cr5B O17B 91.2(6) . . ?
F5B Cr5B O19B 93.3(7) . . ?
O14B Cr5B F4B 93.9(5) . . ?
O14B Cr5B O16B 90.3(6) . . ?
O17B Cr5B F4B 178.9(7) . . ?
O17B Cr5B O14B 87.0(6) . . ?
O17B Cr5B O16B 89.0(8) . . ?
O19B Cr5B F4B 88.7(6) . . ?
O19B Cr5B O14B 86.5(6) . . ?
O19B Cr5B O16B 176.6(7) . . ?
O19B Cr5B O17B 92.0(8) . . ?
F5B Cr6B O20B 91.4(7) . . ?
F5B Cr6B O21B 176.4(10) . . ?
F6B Cr6B F5B 86.5(6) . . ?
F6B Cr6B O20B 90.6(11) . . ?
F6B Cr6B O21B 97.0(10) . . ?
O18B Cr6B F5B 91.7(7) . . ?
O18B Cr6B F6B 177.3(11) . . ?
O18B Cr6B O20B 91.4(10) . . ?
O18B Cr6B O21B 84.8(9) . . ?
O21B Cr6B O20B 89.5(9) . . ?
O23B Cr6B F5B 91.6(8) . . ?
O23B Cr6B F6B 93.2(12) . . ?
O23B Cr6B O18B 84.9(11) . . ?
O23B Cr6B O20B 175.3(13) . . ?
O23B Cr6B O21B 87.3(10) . . ?
F6B Cr7B O22B 90.2(9) . . ?
F6B Cr7B O27B 92.5(10) . . ?
F7B Cr7B F6B 87.9(7) . . ?
F7B Cr7B O22B 177.7(8) . . ?
F7B Cr7B O24B 90.9(10) . . ?
F7B Cr7B O27B 90.2(10) . . ?
O24B Cr7B F6B 90.1(9) . . ?
O24B Cr7B O22B 88.0(12) . . ?
O24B Cr7B O27B 177.2(12) . . ?
O25B Cr7B F6B 171.5(11) . . ?
O25B Cr7B F7B 98.3(9) . . ?
O25B Cr7B O22B 83.5(10) . . ?
O25B Cr7B O24B 83.9(14) . . ?
O25B Cr7B O27B 93.3(14) . . ?
O27B Cr7B O22B 91.0(11) . . ?
F7B Cr8B F8B 86.4(6) . . ?
F7B Cr8B O26B 85.8(9) . . ?
F7B Cr8B O29B 174.6(12) . . ?
F7B Cr8B O31B 85.9(10) . . ?
F8B Cr8B O26B 168.4(11) . . ?
F8B Cr8B O31B 89.0(7) . . ?
O28B Cr8B F7B 92.1(9) . . ?
O28B Cr8B F8B 99.3(10) . . ?
O28B Cr8B O26B 89.5(8) . . ?
O28B Cr8B O29B 92.6(10) . . ?
O28B Cr8B O31B 171.4(9) . . ?
O29B Cr8B F8B 95.4(8) . . ?
O29B Cr8B O26B 91.6(9) . . ?
O29B Cr8B O31B 89.0(9) . . ?
O31B Cr8B O26B 82.0(7) . . ?
Cr2B F1B Cr1B 123.7(6) . . ?
Cr2B F2B Cr3B 125.3(6) . . ?
Cr3B F3B Cr4B 124.1(6) . . ?
Cr4B F4B Cr5B 120.0(6) . . ?
Cr5B F5B Cr6B 123.5(6) . . ?
Cr6B F6B Cr7B 121.4(7) . . ?
Cr7B F7B Cr8B 123.9(7) . . ?
Cr1B F8B Cr8B 121.6(6) . . ?
C1B O1B Cr1B 135.2(10) . . ?
C1B O2B Cr2B 127.8(10) . . ?
O1B C1B C2B 116.2(11) . . ?
O2B C1B O1B 127.1(12) . . ?
O2B C1B C2B 116.6(11) . . ?
C3B C2B C1B 113.5(11) . . ?
C3B C2B C4B 106.9(12) . . ?
C3B C2B C5B 111.7(13) . . ?
C4B C2B C1B 107.1(11) . . ?
C4B C2B C5B 108.2(12) . . ?
C5B C2B C1B 109.2(11) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B O3B Cr1B 127.4(11) . . ?
C6B O4B Cr2B 136.6(10) . . ?
O3B C6B C7B 116.2(11) . . ?
O4B C6B O3B 124.6(12) . . ?
O4B C6B C7B 119.1(11) . . ?
C6B C7B C9B 107.7(12) . . ?
C8B C7B C6B 110.7(12) . . ?
C8B C7B C9B 109.1(14) . . ?
C8B C7B C10B 113.4(13) . . ?
C10B C7B C6B 108.8(11) . . ?
C10B C7B C9B 107.0(14) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10G 109.5 . . ?
C7B C10B H10H 109.5 . . ?
C7B C10B H10I 109.5 . . ?
H10G C10B H10H 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
C11B O5B Cr2B 130.6(13) . . ?
C11B O6B Cr3B 132.8(11) . . ?
O5B C11B C12B 114.4(14) . . ?
O6B C11B O5B 125.4(18) . . ?
O6B C11B C12B 115.4(14) . . ?
C13B C12B C11B 110.7(16) . . ?
C13B C12B C14B 112.7(17) . . ?
C13B C12B C15B 111.7(17) . . ?
C14B C12B C11B 105.6(13) . . ?
C14B C12B C15B 107.4(16) . . ?
C15B C12B C11B 108.3(16) . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12B C14B H14G 109.5 . . ?
C12B C14B H14H 109.5 . . ?
C12B C14B H14I 109.5 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C12B C15B H15G 109.5 . . ?
C12B C15B H15H 109.5 . . ?
C12B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C16B O7B Cr2B 130.0(12) . . ?
C16B O8B Cr3B 135.5(13) . . ?
O7B C16B O8B 126.3(14) . . ?
O7B C16B C17B 120.7(13) . . ?
O8B C16B C17B 113.0(12) . . ?
C18B C17B C16B 109.2(13) . . ?
C18B C17B C19B 109.7(14) . . ?
C19B C17B C16B 105.6(13) . . ?
C20B C17B C16B 108.2(14) . . ?
C20B C17B C18B 113.5(15) . . ?
C20B C17B C19B 110.3(15) . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C17B C20B H20G 109.5 . . ?
C17B C20B H20H 109.5 . . ?
C17B C20B H20I 109.5 . . ?
H20G C20B H20H 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C21B O9B Cr3B 125.4(12) . . ?
C21B O10B Cr4B 134.2(10) . . ?
O9B C21B C22B 115.5(12) . . ?
O10B C21B O9B 129.4(14) . . ?
O10B C21B C22B 113.7(12) . . ?
C23B C22B C21B 108.2(12) . . ?
C23B C22B C24B 115.4(16) . . ?
C23B C22B C25B 111.1(16) . . ?
C24B C22B C21B 106.0(14) . . ?
C25B C22B C21B 109.7(13) . . ?
C25B C22B C24B 106.2(15) . . ?
C22B C23B H23J 109.5 . . ?
C22B C23B H23K 109.5 . . ?
C22B C23B H23L 109.5 . . ?
H23J C23B H23K 109.5 . . ?
H23J C23B H23L 109.5 . . ?
H23K C23B H23L 109.5 . . ?
C22B C24B H24J 109.5 . . ?
C22B C24B H24K 109.5 . . ?
C22B C24B H24L 109.5 . . ?
H24J C24B H24K 109.5 . . ?
H24J C24B H24L 109.5 . . ?
H24K C24B H24L 109.5 . . ?
C22B C25B H25J 109.5 . . ?
C22B C25B H25K 109.5 . . ?
C22B C25B H25L 109.5 . . ?
H25J C25B H25K 109.5 . . ?
H25J C25B H25L 109.5 . . ?
H25K C25B H25L 109.5 . . ?
C26B O11B Cr3B 134.4(13) . . ?
C26B O12B Cr4B 127.3(12) . . ?
O11B C26B O12B 129.2(15) . . ?
O11B C26B C27B 114.0(13) . . ?
O12B C26B C27B 116.6(13) . . ?
C28B C27B C26B 109.0(15) . . ?
C28B C27B C29B 112.4(17) . . ?
C29B C27B C26B 105.9(15) . . ?
C30B C27B C26B 110.8(13) . . ?
C30B C27B C28B 111.4(16) . . ?
C30B C27B C29B 107.2(16) . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28H 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C27B C29B H29G 109.5 . . ?
C27B C29B H29H 109.5 . . ?
C27B C29B H29I 109.5 . . ?
H29G C29B H29H 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C27B C30B H30G 109.5 . . ?
C27B C30B H30H 109.5 . . ?
C27B C30B H30I 109.5 . . ?
H30G C30B H30H 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C31B O13B Cr4B 124.9(12) . . ?
C31B O14B Cr5B 131.6(11) . . ?
O13B C31B C32B 115.7(13) . . ?
O14B C31B O13B 129.9(14) . . ?
O14B C31B C32B 114.3(12) . . ?
C33B C32B C31B 107.9(14) . . ?
C34B C32B C31B 106.6(13) . . ?
C34B C32B C33B 112.4(15) . . ?
C35B C32B C31B 110.1(12) . . ?
C35B C32B C33B 107.5(15) . . ?
C35B C32B C34B 112.2(16) . . ?
C32B C33B H33G 109.5 . . ?
C32B C33B H33H 109.5 . . ?
C32B C33B H33I 109.5 . . ?
H33G C33B H33H 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C32B C34B H34G 109.5 . . ?
C32B C34B H34H 109.5 . . ?
C32B C34B H34I 109.5 . . ?
H34G C34B H34H 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C32B C35B H35G 109.5 . . ?
C32B C35B H35H 109.5 . . ?
C32B C35B H35I 109.5 . . ?
H35G C35B H35H 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C36B O15B Cr4B 137.5(12) . . ?
C36B O16B Cr5B 126.4(11) . . ?
O15B C36B O16B 124.6(13) . . ?
O15B C36B C37B 117.0(12) . . ?
O16B C36B C37B 117.9(12) . . ?
C38B C37B C36B 109.6(14) . . ?
C38B C37B C39B 110.5(15) . . ?
C39B C37B C36B 104.6(12) . . ?
C40B C37B C36B 108.8(12) . . ?
C40B C37B C38B 112.9(15) . . ?
C40B C37B C39B 110.0(13) . . ?
C37B C38B H38G 109.5 . . ?
C37B C38B H38H 109.5 . . ?
C37B C38B H38I 109.5 . . ?
H38G C38B H38H 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
C37B C39B H39G 109.5 . . ?
C37B C39B H39H 109.5 . . ?
C37B C39B H39I 109.5 . . ?
H39G C39B H39H 109.5 . . ?
H39G C39B H39I 109.5 . . ?
H39H C39B H39I 109.5 . . ?
C37B C40B H40G 109.5 . . ?
C37B C40B H40H 109.5 . . ?
C37B C40B H40I 109.5 . . ?
H40G C40B H40H 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
C41B O17B Cr5B 135.7(12) . . ?
C41B O18B Cr6B 131.6(11) . . ?
O17B C41B C42B 115.9(13) . . ?
O18B C41B O17B 126.1(14) . . ?
O18B C41B C42B 118.0(13) . . ?
C43B C42B C41B 109.7(13) . . ?
C44B C42B C41B 109.2(14) . . ?
C44B C42B C43B 110.6(15) . . ?
C44B C42B C45B 108.8(15) . . ?
C45B C42B C41B 108.0(13) . . ?
C45B C42B C43B 110.5(16) . . ?
C42B C43B H43G 109.5 . . ?
C42B C43B H43H 109.5 . . ?
C42B C43B H43I 109.5 . . ?
H43G C43B H43H 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
C42B C44B H44G 109.5 . . ?
C42B C44B H44H 109.5 . . ?
C42B C44B H44I 109.5 . . ?
H44G C44B H44H 109.5 . . ?
H44G C44B H44I 109.5 . . ?
H44H C44B H44I 109.5 . . ?
C42B C45B H45G 109.5 . . ?
C42B C45B H45H 109.5 . . ?
C42B C45B H45I 109.5 . . ?
H45G C45B H45H 109.5 . . ?
H45G C45B H45I 109.5 . . ?
H45H C45B H45I 109.5 . . ?
C46B O19B Cr5B 130.4(11) . . ?
C46B O20B Cr6B 135.7(15) . . ?
O19B C46B C47B 113.2(13) . . ?
O20B C46B O19B 127.0(14) . . ?
O20B C46B C47B 118.9(14) . . ?
C48B C47B C46B 111.6(13) . . ?
C49B C47B C46B 103.5(14) . . ?
C49B C47B C48B 109.5(15) . . ?
C50B C47B C46B 109.2(14) . . ?
C50B C47B C48B 110.7(16) . . ?
C50B C47B C49B 112.2(16) . . ?
C47B C48B H48G 109.5 . . ?
C47B C48B H48H 109.5 . . ?
C47B C48B H48I 109.5 . . ?
H48G C48B H48H 109.5 . . ?
H48G C48B H48I 109.5 . . ?
H48H C48B H48I 109.5 . . ?
C47B C49B H49G 109.5 . . ?
C47B C49B H49H 109.5 . . ?
C47B C49B H49I 109.5 . . ?
H49G C49B H49H 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?
C47B C50B H50G 109.5 . . ?
C47B C50B H50H 109.5 . . ?
C47B C50B H50I 109.5 . . ?
H50G C50B H50H 109.5 . . ?
H50G C50B H50I 109.5 . . ?
H50H C50B H50I 109.5 . . ?
C51B O21B Cr6B 132.0(16) . . ?
C51B O22B Cr7B 130.8(16) . . ?
O21B C51B C52B 115.2(14) . . ?
O22B C51B O21B 124.9(17) . . ?
O22B C51B C52B 116.1(14) . . ?
C53B C52B C51B 107.1(15) . . ?
C54B C52B C51B 105.6(14) . . ?
C54B C52B C53B 110.8(16) . . ?
C55B C52B C51B 109.5(14) . . ?
C55B C52B C53B 110.3(16) . . ?
C55B C52B C54B 113.3(16) . . ?
C52B C53B H53G 109.5 . . ?
C52B C53B H53H 109.5 . . ?
C52B C53B H53I 109.5 . . ?
H53G C53B H53H 109.5 . . ?
H53G C53B H53I 109.5 . . ?
H53H C53B H53I 109.5 . . ?
C52B C54B H54G 109.5 . . ?
C52B C54B H54H 109.5 . . ?
C52B C54B H54I 109.5 . . ?
H54G C54B H54H 109.5 . . ?
H54G C54B H54I 109.5 . . ?
H54H C54B H54I 109.5 . . ?
C52B C55B H55G 109.5 . . ?
C52B C55B H55H 109.5 . . ?
C52B C55B H55I 109.5 . . ?
H55G C55B H55H 109.5 . . ?
H55G C55B H55I 109.5 . . ?
H55H C55B H55I 109.5 . . ?
C56B O23B Cr6B 130.9(17) . . ?
C56B O24B Cr7B 136.5(16) . . ?
O23B C56B O24B 126.1(15) . . ?
O23B C56B C57B 118.7(13) . . ?
O24B C56B C57B 115.1(13) . . ?
C58B C57B C56B 108.2(14) . . ?
C59B C57B C56B 107.8(13) . . ?
C59B C57B C58B 109.4(14) . . ?
C60B C57B C56B 111.0(14) . . ?
C60B C57B C58B 110.5(15) . . ?
C60B C57B C59B 109.9(14) . . ?
C57B C58B H58G 109.5 . . ?
C57B C58B H58H 109.5 . . ?
C57B C58B H58I 109.5 . . ?
H58G C58B H58H 109.5 . . ?
H58G C58B H58I 109.5 . . ?
H58H C58B H58I 109.5 . . ?
C57B C59B H59G 109.5 . . ?
C57B C59B H59H 109.5 . . ?
C57B C59B H59I 109.5 . . ?
H59G C59B H59H 109.5 . . ?
H59G C59B H59I 109.5 . . ?
H59H C59B H59I 109.5 . . ?
C57B C60B H60G 109.5 . . ?
C57B C60B H60H 109.5 . . ?
C57B C60B H60I 109.5 . . ?
H60G C60B H60H 109.5 . . ?
H60G C60B H60I 109.5 . . ?
H60H C60B H60I 109.5 . . ?
C61B O25B Cr7B 136.8(16) . . ?
C61B O26B Cr8B 129.4(14) . . ?
O25B C61B O26B 124.1(16) . . ?
O25B C61B C62B 114.4(13) . . ?
O26B C61B C62B 118.6(14) . . ?
C63B C62B C61B 111.2(14) . . ?
C63B C62B C64B 111.3(15) . . ?
C63B C62B C65B 111.6(14) . . ?
C64B C62B C61B 104.1(13) . . ?
C65B C62B C61B 111.1(12) . . ?
C65B C62B C64B 107.2(15) . . ?
C62B C63B H63G 109.5 . . ?
C62B C63B H63H 109.5 . . ?
C62B C63B H63I 109.5 . . ?
H63G C63B H63H 109.5 . . ?
H63G C63B H63I 109.5 . . ?
H63H C63B H63I 109.5 . . ?
C62B C64B H64G 109.5 . . ?
C62B C64B H64H 109.5 . . ?
C62B C64B H64I 109.5 . . ?
H64G C64B H64H 109.5 . . ?
H64G C64B H64I 109.5 . . ?
H64H C64B H64I 109.5 . . ?
C62B C65B H65G 109.5 . . ?
C62B C65B H65H 109.5 . . ?
C62B C65B H65I 109.5 . . ?
H65G C65B H65H 109.5 . . ?
H65G C65B H65I 109.5 . . ?
H65H C65B H65I 109.5 . . ?
C66B O27B Cr7B 127.8(17) . . ?
C66B O28B Cr8B 138.7(16) . . ?
O27B C66B C67B 117.4(13) . . ?
O28B C66B O27B 125.0(14) . . ?
O28B C66B C67B 116.7(12) . . ?
C68B C67B C66B 104.6(12) . . ?
C69B C67B C66B 111.3(12) . . ?
C69B C67B C68B 109.0(13) . . ?
C70B C67B C66B 110.6(13) . . ?
C70B C67B C68B 111.0(14) . . ?
C70B C67B C69B 110.3(13) . . ?
C67B C68B H68G 109.5 . . ?
C67B C68B H68H 109.5 . . ?
C67B C68B H68I 109.5 . . ?
H68G C68B H68H 109.5 . . ?
H68G C68B H68I 109.5 . . ?
H68H C68B H68I 109.5 . . ?
C67B C69B H69G 109.5 . . ?
C67B C69B H69H 109.5 . . ?
C67B C69B H69I 109.5 . . ?
H69G C69B H69H 109.5 . . ?
H69G C69B H69I 109.5 . . ?
H69H C69B H69I 109.5 . . ?
C67B C70B H70G 109.5 . . ?
C67B C70B H70H 109.5 . . ?
C67B C70B H70I 109.5 . . ?
H70G C70B H70H 109.5 . . ?
H70G C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C71B O29B Cr8B 129.7(14) . . ?
C71B O30B Cr1B 134.2(11) . . ?
O29B C71B O30B 126.0(14) . . ?
O29B C71B C72B 118.4(13) . . ?
O30B C71B C72B 114.9(12) . . ?
C73B C72B C71B 107.0(12) . . ?
C73B C72B C74B 111.3(15) . . ?
C74B C72B C71B 109.1(13) . . ?
C75B C72B C71B 108.5(14) . . ?
C75B C72B C73B 112.0(15) . . ?
C75B C72B C74B 108.9(15) . . ?
C72B C73B H73G 109.5 . . ?
C72B C73B H73H 109.5 . . ?
C72B C73B H73I 109.5 . . ?
H73G C73B H73H 109.5 . . ?
H73G C73B H73I 109.5 . . ?
H73H C73B H73I 109.5 . . ?
C72B C74B H74G 109.5 . . ?
C72B C74B H74H 109.5 . . ?
C72B C74B H74I 109.5 . . ?
H74G C74B H74H 109.5 . . ?
H74G C74B H74I 109.5 . . ?
H74H C74B H74I 109.5 . . ?
C72B C75B H75G 109.5 . . ?
C72B C75B H75H 109.5 . . ?
C72B C75B H75I 109.5 . . ?
H75G C75B H75H 109.5 . . ?
H75G C75B H75I 109.5 . . ?
H75H C75B H75I 109.5 . . ?
C76B O31B Cr8B 129.3(14) . . ?
C76B O32B Cr1B 134.5(12) . . ?
O31B C76B C77B 118.5(12) . . ?
O32B C76B O31B 126.3(13) . . ?
O32B C76B C77B 115.2(11) . . ?
C78B C77B C76B 107.9(13) . . ?
C78B C77B C79B 111.5(13) . . ?
C78B C77B C80B 108.4(13) . . ?
C79B C77B C76B 107.1(12) . . ?
C80B C77B C76B 110.0(11) . . ?
C80B C77B C79B 111.9(13) . . ?
C77B C78B H78G 109.5 . . ?
C77B C78B H78H 109.5 . . ?
C77B C78B H78I 109.5 . . ?
H78G C78B H78H 109.5 . . ?
H78G C78B H78I 109.5 . . ?
H78H C78B H78I 109.5 . . ?
C77B C79B H79G 109.5 . . ?
C77B C79B H79H 109.5 . . ?
C77B C79B H79I 109.5 . . ?
H79G C79B H79H 109.5 . . ?
H79G C79B H79I 109.5 . . ?
H79H C79B H79I 109.5 . . ?
C77B C80B H80G 109.5 . . ?
C77B C80B H80H 109.5 . . ?
C77B C80B H80I 109.5 . . ?
H80G C80B H80H 109.5 . . ?
H80G C80B H80I 109.5 . . ?
H80H C80B H80I 109.5 . . ?
F1C Cr1C O1C 90.4(3) . . ?
F1C Cr1C O3C 92.5(3) . . ?
F1C Cr1C O30C 175.8(4) . . ?
F1C Cr1C O32C 91.1(3) . . ?
F8C Cr1C F1C 90.5(2) . . ?
F8C Cr1C O1C 178.6(3) . . ?
F8C Cr1C O3C 89.3(3) . . ?
F8C Cr1C O30C 92.0(3) . . ?
F8C Cr1C O32C 91.1(3) . . ?
O1C Cr1C O3C 91.6(4) . . ?
O1C Cr1C O32C 87.9(4) . . ?
O30C Cr1C O1C 87.1(3) . . ?
O30C Cr1C O3C 84.2(4) . . ?
O30C Cr1C O32C 92.2(4) . . ?
O32C Cr1C O3C 176.4(3) . . ?
F1C Cr2C O2C 90.3(3) . . ?
F1C Cr2C O5C 177.7(2) . . ?
F2C Cr2C F1C 90.6(2) . . ?
F2C Cr2C O2C 179.1(3) . . ?
F2C Cr2C O5C 91.4(3) . . ?
F2C Cr2C O7C 91.0(2) . . ?
O2C Cr2C O5C 87.7(3) . . ?
O4C Cr2C F1C 93.7(3) . . ?
O4C Cr2C F2C 88.6(3) . . ?
O4C Cr2C O2C 91.6(3) . . ?
O4C Cr2C O5C 85.2(4) . . ?
O4C Cr2C O7C 177.2(3) . . ?
O7C Cr2C F1C 89.1(2) . . ?
O7C Cr2C O2C 88.8(3) . . ?
O7C Cr2C O5C 92.0(3) . . ?
F2C Cr3C F3C 89.6(2) . . ?
F2C Cr3C O6C 89.7(3) . . ?
F2C Cr3C O8C 91.2(3) . . ?
F2C Cr3C O9C 176.9(3) . . ?
F2C Cr3C O11C 90.4(3) . . ?
F3C Cr3C O6C 177.5(4) . . ?
F3C Cr3C O8C 90.4(3) . . ?
F3C Cr3C O9C 93.2(3) . . ?
F3C Cr3C O11C 90.0(3) . . ?
O6C Cr3C O8C 92.0(4) . . ?
O6C Cr3C O9C 87.6(4) . . ?
O6C Cr3C O11C 87.6(4) . . ?
O8C Cr3C O9C 87.5(4) . . ?
O8C Cr3C O11C 178.4(4) . . ?
O9C Cr3C O11C 91.0(4) . . ?
F3C Cr4C O10C 91.0(2) . . ?
F3C Cr4C O12C 91.9(3) . . ?
F4C Cr4C F3C 89.2(2) . . ?
F4C Cr4C O10C 179.8(3) . . ?
F4C Cr4C O12C 90.1(3) . . ?
O12C Cr4C O10C 89.9(4) . . ?
O13C Cr4C F3C 177.4(3) . . ?
O13C Cr4C F4C 92.2(3) . . ?
O13C Cr4C O10C 87.6(3) . . ?
O13C Cr4C O12C 85.9(4) . . ?
O13C Cr4C O15C 91.2(4) . . ?
O15C Cr4C F3C 90.9(3) . . ?
O15C Cr4C F4C 93.3(3) . . ?
O15C Cr4C O10C 86.7(4) . . ?
O15C Cr4C O12C 175.6(4) . . ?
F4C Cr5C O14C 91.0(3) . . ?
F4C Cr5C O16C 89.1(3) . . ?
F4C Cr5C O19C 89.9(2) . . ?
F5C Cr5C F4C 88.09(19) . . ?
F5C Cr5C O14C 178.9(3) . . ?
F5C Cr5C O16C 90.3(3) . . ?
F5C Cr5C O17C 92.9(3) . . ?
F5C Cr5C O19C 92.9(2) . . ?
O14C Cr5C O16C 90.3(3) . . ?
O17C Cr5C F4C 177.2(3) . . ?
O17C Cr5C O14C 88.0(3) . . ?
O17C Cr5C O16C 88.2(3) . . ?
O17C Cr5C O19C 92.7(3) . . ?
O19C Cr5C O14C 86.5(3) . . ?
O19C Cr5C O16C 176.7(3) . . ?
F5C Cr6C F6C 86.35(18) . . ?
F5C Cr6C O21C 178.5(2) . . ?
F5C Cr6C O23C 90.2(2) . . ?
F6C Cr6C O23C 89.9(2) . . ?
O18C Cr6C F5C 92.4(2) . . ?
O18C Cr6C F6C 177.4(3) . . ?
O18C Cr6C O20C 93.0(3) . . ?
O18C Cr6C O21C 89.0(3) . . ?
O18C Cr6C O23C 87.8(3) . . ?
O20C Cr6C F5C 91.7(2) . . ?
O20C Cr6C F6C 89.3(2) . . ?
O20C Cr6C O21C 87.7(3) . . ?
O20C Cr6C O23C 177.9(3) . . ?
O21C Cr6C F6C 92.2(2) . . ?
O21C Cr6C O23C 90.4(3) . . ?
F6C Cr7C F7C 87.7(2) . . ?
F6C Cr7C O22C 91.9(2) . . ?
F6C Cr7C O25C 179.7(3) . . ?
F6C Cr7C O27C 91.9(3) . . ?
F7C Cr7C O22C 179.3(3) . . ?
F7C Cr7C O27C 89.8(2) . . ?
O22C Cr7C O27C 89.6(3) . . ?
O24C Cr7C F6C 91.7(2) . . ?
O24C Cr7C F7C 88.3(3) . . ?
O24C Cr7C O22C 92.3(3) . . ?
O24C Cr7C O25C 88.0(3) . . ?
O24C Cr7C O27C 175.9(3) . . ?
O25C Cr7C F7C 92.3(3) . . ?
O25C Cr7C O22C 88.1(3) . . ?
O25C Cr7C O27C 88.4(3) . . ?
F7C Cr8C F8C 90.0(2) . . ?
F7C Cr8C O28C 91.6(2) . . ?
F7C Cr8C O29C 177.8(3) . . ?
F8C Cr8C O29C 91.0(3) . . ?
O26C Cr8C F7C 90.2(3) . . ?
O26C Cr8C F8C 177.5(3) . . ?
O26C Cr8C O28C 89.9(4) . . ?
O26C Cr8C O29C 88.9(4) . . ?
O28C Cr8C F8C 92.6(3) . . ?
O28C Cr8C O29C 86.4(3) . . ?
O31C Cr8C F7C 89.1(3) . . ?
O31C Cr8C F8C 90.0(3) . . ?
O31C Cr8C O26C 87.6(4) . . ?
O31C Cr8C O28C 177.3(4) . . ?
O31C Cr8C O29C 92.8(4) . . ?
Cr1C F1C Cr2C 123.9(2) . . ?
Cr3C F2C Cr2C 124.1(3) . . ?
Cr3C F3C Cr4C 123.4(3) . . ?
Cr4C F4C Cr5C 123.2(2) . . ?
Cr5C F5C Cr6C 121.5(2) . . ?
Cr7C F6C Cr6C 122.2(3) . . ?
Cr8C F7C Cr7C 124.3(2) . . ?
Cr1C F8C Cr8C 124.7(3) . . ?
C1C O1C Cr1C 134.5(6) . . ?
C1C O2C Cr2C 135.5(6) . . ?
O1C C1C O2C 125.8(8) . . ?
O1C C1C C2C 117.0(9) . . ?
O2C C1C C2C 117.2(8) . . ?
C3C C2C C1C 111.6(9) . . ?
C3C C2C C4C 107.5(13) . . ?
C3C C2C C5C 115.6(11) . . ?
C4C C2C C1C 107.1(10) . . ?
C5C C2C C1C 109.0(10) . . ?
C5C C2C C4C 105.5(12) . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C6C O3C Cr1C 131.6(7) . . ?
C6C O4C Cr2C 133.4(8) . . ?
O3C C6C C7C 116.2(10) . . ?
O4C C6C O3C 128.9(10) . . ?
O4C C6C C7C 114.7(10) . . ?
C8C C7C C6C 110.2(10) . . ?
C9C C7C C6C 106.0(10) . . ?
C9C C7C C8C 109.9(13) . . ?
C9C C7C C10C 113.6(12) . . ?
C10C C7C C6C 110.5(10) . . ?
C10C C7C C8C 106.5(12) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C10C H10A 109.5 . . ?
C7C C10C H10B 109.5 . . ?
C7C C10C H10C 109.5 . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
C11C O5C Cr2C 134.6(7) . . ?
C11C O6C Cr3C 134.4(8) . . ?
O5C C11C C12C 119.2(9) . . ?
O6C C11C O5C 123.6(10) . . ?
O6C C11C C12C 117.2(10) . . ?
C13C C12C C11C 109.0(9) . . ?
C14C C12C C11C 107.2(10) . . ?
C14C C12C C13C 108.2(11) . . ?
C15C C12C C11C 106.3(10) . . ?
C15C C12C C13C 116.9(11) . . ?
C15C C12C C14C 108.8(12) . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
C12C C14C H14A 109.5 . . ?
C12C C14C H14B 109.5 . . ?
C12C C14C H14C 109.5 . . ?
H14A C14C H14B 109.5 . . ?
H14A C14C H14C 109.5 . . ?
H14B C14C H14C 109.5 . . ?
C12C C15C H15A 109.5 . . ?
C12C C15C H15B 109.5 . . ?
C12C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C16C O7C Cr2C 130.1(7) . . ?
C16C O8C Cr3C 136.1(7) . . ?
O7C C16C C17C 116.5(9) . . ?
O8C C16C O7C 125.9(9) . . ?
O8C C16C C17C 117.5(9) . . ?
C18C C17C C16C 111.9(9) . . ?
C18C C17C C20C 108.1(11) . . ?
C19C C17C C16C 105.1(10) . . ?
C19C C17C C18C 110.3(12) . . ?
C19C C17C C20C 112.2(12) . . ?
C20C C17C C16C 109.4(9) . . ?
C17C C18C H18A 109.5 . . ?
C17C C18C H18B 109.5 . . ?
C17C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C17C C19C H19A 109.5 . . ?
C17C C19C H19B 109.5 . . ?
C17C C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
C17C C20C H20A 109.5 . . ?
C17C C20C H20B 109.5 . . ?
C17C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
C21C O9C Cr3C 137.4(9) . . ?
C21F O9C Cr3C 135.2(10) . . ?
C21C O10C Cr4C 136.4(9) . . ?
C21F O10C Cr4C 136.3(8) . . ?
O9C C21C O10C 120.6(15) . . ?
O9C C21C C22C 115.9(14) . . ?
O10C C21C C22C 119.2(14) . . ?
C23C C22C C21C 109.7(17) . . ?
C23C C22C C24C 110.7(18) . . ?
C24C C22C C21C 107.1(15) . . ?
C25C C22C C21C 110.1(17) . . ?
C25C C22C C23C 109.6(17) . . ?
C25C C22C C24C 109.7(17) . . ?
C22C C23C H23A 109.5 . . ?
C22C C23C H23B 109.5 . . ?
C22C C23C H23C 109.5 . . ?
H23A C23C H23B 109.5 . . ?
H23A C23C H23C 109.5 . . ?
H23B C23C H23C 109.5 . . ?
C22C C24C H24A 109.5 . . ?
C22C C24C H24B 109.5 . . ?
C22C C24C H24C 109.5 . . ?
H24A C24C H24B 109.5 . . ?
H24A C24C H24C 109.5 . . ?
H24B C24C H24C 109.5 . . ?
C22C C25C H25A 109.5 . . ?
C22C C25C H25B 109.5 . . ?
C22C C25C H25C 109.5 . . ?
H25A C25C H25B 109.5 . . ?
H25A C25C H25C 109.5 . . ?
H25B C25C H25C 109.5 . . ?
C26C O11C Cr3C 132.9(8) . . ?
C26C O12C Cr4C 137.4(8) . . ?
O11C C26C C27C 117.5(11) . . ?
O12C C26C O11C 123.7(11) . . ?
O12C C26C C27C 118.6(11) . . ?
C28C C27C C26C 109.2(11) . . ?
C28C C27C C29C 110.8(13) . . ?
C28C C27C C30C 113.6(13) . . ?
C29C C27C C26C 104.4(11) . . ?
C30C C27C C26C 108.6(11) . . ?
C30C C27C C29C 109.7(14) . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
C27C C29C H29A 109.5 . . ?
C27C C29C H29B 109.5 . . ?
C27C C29C H29C 109.5 . . ?
H29A C29C H29B 109.5 . . ?
H29A C29C H29C 109.5 . . ?
H29B C29C H29C 109.5 . . ?
C27C C30C H30A 109.5 . . ?
C27C C30C H30B 109.5 . . ?
C27C C30C H30C 109.5 . . ?
H30A C30C H30B 109.5 . . ?
H30A C30C H30C 109.5 . . ?
H30B C30C H30C 109.5 . . ?
C31C O13C Cr4C 135.2(7) . . ?
C31C O14C Cr5C 136.4(6) . . ?
O13C C31C C32C 116.8(9) . . ?
O14C C31C O13C 124.0(9) . . ?
O14C C31C C32C 119.2(9) . . ?
C31C C32C C33C 107.6(8) . . ?
C31C C32C C34C 107.4(9) . . ?
C33C C32C C34C 106.3(11) . . ?
C35C C32C C31C 109.0(8) . . ?
C35C C32C C33C 115.0(11) . . ?
C35C C32C C34C 111.1(10) . . ?
C32C C33C H33A 109.5 . . ?
C32C C33C H33B 109.5 . . ?
C32C C33C H33C 109.5 . . ?
H33A C33C H33B 109.5 . . ?
H33A C33C H33C 109.5 . . ?
H33B C33C H33C 109.5 . . ?
C32C C34C H34A 109.5 . . ?
C32C C34C H34B 109.5 . . ?
C32C C34C H34C 109.5 . . ?
H34A C34C H34B 109.5 . . ?
H34A C34C H34C 109.5 . . ?
H34B C34C H34C 109.5 . . ?
C32C C35C H35A 109.5 . . ?
C32C C35C H35B 109.5 . . ?
C32C C35C H35C 109.5 . . ?
H35A C35C H35B 109.5 . . ?
H35A C35C H35C 109.5 . . ?
H35B C35C H35C 109.5 . . ?
C36C O15C Cr4C 135.7(6) . . ?
C36C O16C Cr5C 131.4(7) . . ?
O15C C36C C37C 117.0(9) . . ?
O16C C36C O15C 126.0(8) . . ?
O16C C36C C37C 116.3(9) . . ?
C38C C37C C36C 110.7(10) . . ?
C38C C37C C39C 107.9(12) . . ?
C39C C37C C36C 105.5(9) . . ?
C40C C37C C36C 111.4(10) . . ?
C40C C37C C38C 116.3(12) . . ?
C40C C37C C39C 104.3(12) . . ?
C37C C38C H38A 109.5 . . ?
C37C C38C H38B 109.5 . . ?
C37C C38C H38C 109.5 . . ?
H38A C38C H38B 109.5 . . ?
H38A C38C H38C 109.5 . . ?
H38B C38C H38C 109.5 . . ?
C37C C39C H39A 109.5 . . ?
C37C C39C H39B 109.5 . . ?
C37C C39C H39C 109.5 . . ?
H39A C39C H39B 109.5 . . ?
H39A C39C H39C 109.5 . . ?
H39B C39C H39C 109.5 . . ?
C37C C40C H40A 109.5 . . ?
C37C C40C H40B 109.5 . . ?
C37C C40C H40C 109.5 . . ?
H40A C40C H40B 109.5 . . ?
H40A C40C H40C 109.5 . . ?
H40B C40C H40C 109.5 . . ?
C41C O17C Cr5C 134.4(6) . . ?
C41C O18C Cr6C 133.7(6) . . ?
O17C C41C O18C 127.0(8) . . ?
O17C C41C C42C 116.4(9) . . ?
O18C C41C C42C 116.6(9) . . ?
C43C C42C C41C 110.9(10) . . ?
C43C C42C C44C 114.3(13) . . ?
C43C C42C C45C 112.6(13) . . ?
C44C C42C C41C 104.0(9) . . ?
C44C C42C C45C 107.0(13) . . ?
C45C C42C C41C 107.5(11) . . ?
C42C C43C H43A 109.5 . . ?
C42C C43C H43B 109.5 . . ?
C42C C43C H43C 109.5 . . ?
H43A C43C H43B 109.5 . . ?
H43A C43C H43C 109.5 . . ?
H43B C43C H43C 109.5 . . ?
C42C C44C H44A 109.5 . . ?
C42C C44C H44B 109.5 . . ?
C42C C44C H44C 109.5 . . ?
H44A C44C H44B 109.5 . . ?
H44A C44C H44C 109.5 . . ?
H44B C44C H44C 109.5 . . ?
C42C C45C H45A 109.5 . . ?
C42C C45C H45B 109.5 . . ?
C42C C45C H45C 109.5 . . ?
H45A C45C H45B 109.5 . . ?
H45A C45C H45C 109.5 . . ?
H45B C45C H45C 109.5 . . ?
C46C O19C Cr5C 133.8(7) . . ?
C46C O20C Cr6C 132.8(6) . . ?
O19C C46C O20C 126.4(8) . . ?
O19C C46C C47C 114.7(8) . . ?
O20C C46C C47C 118.9(8) . . ?
C48C C47C C46C 109.9(8) . . ?
C48C C47C C49C 109.7(9) . . ?
C49C C47C C46C 106.2(8) . . ?
C50C C47C C46C 111.3(8) . . ?
C50C C47C C48C 109.0(10) . . ?
C50C C47C C49C 110.7(9) . . ?
C47C C48C H48A 109.5 . . ?
C47C C48C H48B 109.5 . . ?
C47C C48C H48C 109.5 . . ?
H48A C48C H48B 109.5 . . ?
H48A C48C H48C 109.5 . . ?
H48B C48C H48C 109.5 . . ?
C47C C49C H49A 109.5 . . ?
C47C C49C H49B 109.5 . . ?
C47C C49C H49C 109.5 . . ?
H49A C49C H49B 109.5 . . ?
H49A C49C H49C 109.5 . . ?
H49B C49C H49C 109.5 . . ?
C47C C50C H50A 109.5 . . ?
C47C C50C H50B 109.5 . . ?
C47C C50C H50C 109.5 . . ?
H50A C50C H50B 109.5 . . ?
H50A C50C H50C 109.5 . . ?
H50B C50C H50C 109.5 . . ?
C51C O21C Cr6C 134.9(6) . . ?
C51C O22C Cr7C 129.9(6) . . ?
O21C C51C O22C 127.0(8) . . ?
O21C C51C C52C 118.8(8) . . ?
O22C C51C C52C 114.2(8) . . ?
C53C C52C C51C 110.0(8) . . ?
C54C C52C C51C 105.4(9) . . ?
C54C C52C C53C 110.6(10) . . ?
C55C C52C C51C 110.9(10) . . ?
C55C C52C C53C 107.9(11) . . ?
C55C C52C C54C 112.1(12) . . ?
C52C C53C H53A 109.5 . . ?
C52C C53C H53B 109.5 . . ?
C52C C53C H53C 109.5 . . ?
H53A C53C H53B 109.5 . . ?
H53A C53C H53C 109.5 . . ?
H53B C53C H53C 109.5 . . ?
C52C C54C H54A 109.5 . . ?
C52C C54C H54B 109.5 . . ?
C52C C54C H54C 109.5 . . ?
H54A C54C H54B 109.5 . . ?
H54A C54C H54C 109.5 . . ?
H54B C54C H54C 109.5 . . ?
C52C C55C H55A 109.5 . . ?
C52C C55C H55B 109.5 . . ?
C52C C55C H55C 109.5 . . ?
H55A C55C H55B 109.5 . . ?
H55A C55C H55C 109.5 . . ?
H55B C55C H55C 109.5 . . ?
C56C O23C Cr6C 126.1(6) . . ?
C56C O24C Cr7C 140.8(7) . . ?
O23C C56C O24C 125.3(9) . . ?
O23C C56C C57C 115.1(8) . . ?
O24C C56C C57C 119.5(9) . . ?
C56C C57C C59C 106.7(9) . . ?
C58C C57C C56C 113.1(9) . . ?
C58C C57C C59C 106.5(11) . . ?
C60C C57C C56C 110.2(10) . . ?
C60C C57C C58C 110.5(11) . . ?
C60C C57C C59C 109.7(12) . . ?
C57C C58C H58A 109.5 . . ?
C57C C58C H58B 109.5 . . ?
C57C C58C H58C 109.5 . . ?
H58A C58C H58B 109.5 . . ?
H58A C58C H58C 109.5 . . ?
H58B C58C H58C 109.5 . . ?
C57C C59C H59A 109.5 . . ?
C57C C59C H59B 109.5 . . ?
C57C C59C H59C 109.5 . . ?
H59A C59C H59B 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
C57C C60C H60A 109.5 . . ?
C57C C60C H60B 109.5 . . ?
C57C C60C H60C 109.5 . . ?
H60A C60C H60B 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
C61C O25C Cr7C 135.4(7) . . ?
C61C O26C Cr8C 134.1(8) . . ?
O25C C61C O26C 123.9(10) . . ?
O25C C61C C62C 118.8(9) . . ?
O26C C61C C62C 117.2(9) . . ?
C63C C62C C61C 108.8(11) . . ?
C64C C62C C61C 109.4(11) . . ?
C64C C62C C63C 106.4(13) . . ?
C65C C62C C61C 108.1(11) . . ?
C65C C62C C63C 114.4(14) . . ?
C65C C62C C64C 109.6(13) . . ?
C62C C63C H63A 109.5 . . ?
C62C C63C H63B 109.5 . . ?
C62C C63C H63C 109.5 . . ?
H63A C63C H63B 109.5 . . ?
H63A C63C H63C 109.5 . . ?
H63B C63C H63C 109.5 . . ?
C62C C64C H64A 109.5 . . ?
C62C C64C H64B 109.5 . . ?
C62C C64C H64C 109.5 . . ?
H64A C64C H64B 109.5 . . ?
H64A C64C H64C 109.5 . . ?
H64B C64C H64C 109.5 . . ?
C62C C65C H65A 109.5 . . ?
C62C C65C H65B 109.5 . . ?
C62C C65C H65C 109.5 . . ?
H65A C65C H65B 109.5 . . ?
H65A C65C H65C 109.5 . . ?
H65B C65C H65C 109.5 . . ?
C66C O27C Cr7C 130.7(6) . . ?
C66C O28C Cr8C 138.3(6) . . ?
O27C C66C O28C 124.0(8) . . ?
O27C C66C C67C 120.0(7) . . ?
O28C C66C C67C 115.6(7) . . ?
C66C C67C C69C 111.3(9) . . ?
C68C C67C C66C 110.7(7) . . ?
C68C C67C C69C 110.1(9) . . ?
C70C C67C C66C 106.8(9) . . ?
C70C C67C C68C 108.7(9) . . ?
C70C C67C C69C 109.1(9) . . ?
C67C C68C H68A 109.5 . . ?
C67C C68C H68B 109.5 . . ?
C67C C68C H68C 109.5 . . ?
H68A C68C H68B 109.5 . . ?
H68A C68C H68C 109.5 . . ?
H68B C68C H68C 109.5 . . ?
C67C C69C H69A 109.5 . . ?
C67C C69C H69B 109.5 . . ?
C67C C69C H69C 109.5 . . ?
H69A C69C H69B 109.5 . . ?
H69A C69C H69C 109.5 . . ?
H69B C69C H69C 109.5 . . ?
C67C C70C H70A 109.5 . . ?
C67C C70C H70B 109.5 . . ?
C67C C70C H70C 109.5 . . ?
H70A C70C H70B 109.5 . . ?
H70A C70C H70C 109.5 . . ?
H70B C70C H70C 109.5 . . ?
C71C O29C Cr8C 135.7(7) . . ?
C71C O30C Cr1C 135.8(6) . . ?
O29C C71C O30C 124.6(9) . . ?
O29C C71C C72C 118.3(9) . . ?
O30C C71C C72C 117.0(9) . . ?
C73C C72C C71C 108.8(10) . . ?
C73C C72C C74C 108.7(13) . . ?
C73C C72C C75C 117.5(13) . . ?
C74C C72C C71C 104.1(11) . . ?
C75C C72C C71C 110.3(9) . . ?
C75C C72C C74C 106.7(13) . . ?
C72C C73C H73A 109.5 . . ?
C72C C73C H73B 109.5 . . ?
C72C C73C H73C 109.5 . . ?
H73A C73C H73B 109.5 . . ?
H73A C73C H73C 109.5 . . ?
H73B C73C H73C 109.5 . . ?
C72C C74C H74A 109.5 . . ?
C72C C74C H74B 109.5 . . ?
C72C C74C H74C 109.5 . . ?
H74A C74C H74B 109.5 . . ?
H74A C74C H74C 109.5 . . ?
H74B C74C H74C 109.5 . . ?
C72C C75C H75A 109.5 . . ?
C72C C75C H75B 109.5 . . ?
C72C C75C H75C 109.5 . . ?
H75A C75C H75B 109.5 . . ?
H75A C75C H75C 109.5 . . ?
H75B C75C H75C 109.5 . . ?
C76C O31C Cr8C 135.9(8) . . ?
C76C O32C Cr1C 134.0(7) . . ?
O31C C76C C77C 117.2(9) . . ?
O32C C76C O31C 123.3(10) . . ?
O32C C76C C77C 119.2(9) . . ?
C78C C77C C76C 108.8(9) . . ?
C78C C77C C79C 110.4(11) . . ?
C79C C77C C76C 109.2(10) . . ?
C80C C77C C76C 111.4(10) . . ?
C80C C77C C78C 110.6(11) . . ?
C80C C77C C79C 106.5(9) . . ?
C77C C78C H78A 109.5 . . ?
C77C C78C H78B 109.5 . . ?
C77C C78C H78C 109.5 . . ?
H78A C78C H78B 109.5 . . ?
H78A C78C H78C 109.5 . . ?
H78B C78C H78C 109.5 . . ?
C77C C79C H79A 109.5 . . ?
C77C C79C H79B 109.5 . . ?
C77C C79C H79C 109.5 . . ?
H79A C79C H79B 109.5 . . ?
H79A C79C H79C 109.5 . . ?
H79B C79C H79C 109.5 . . ?
C77C C80C H80A 109.5 . . ?
C77C C80C H80B 109.5 . . ?
C77C C80C H80C 109.5 . . ?
H80A C80C H80B 109.5 . . ?
H80A C80C H80C 109.5 . . ?
H80B C80C H80C 109.5 . . ?
N101 Ni1D O23D 174.5(2) . 2_666 ?
O5D Ni1D N101 94.6(2) . . ?
O5D Ni1D O23D 80.03(17) . 2_666 ?
O21D Ni1D N101 88.5(3) 2_666 . ?
O21D Ni1D O5D 90.7(2) 2_666 . ?
O21D Ni1D O2D 77.9(2) 2_666 . ?
O21D Ni1D O23D 90.28(19) 2_666 2_666 ?
O2D Ni1D N101 94.3(2) . . ?
O2D Ni1D O5D 165.24(18) . . ?
O2D Ni1D O23D 90.68(18) . 2_666 ?
O3D Ni1D N101 90.5(3) . . ?
O3D Ni1D O5D 91.6(2) . . ?
O3D Ni1D O21D 177.6(2) . 2_666 ?
O3D Ni1D O2D 100.0(2) . . ?
O3D Ni1D O23D 90.9(2) . 2_666 ?
O5D Ni2D O6D 92.59(19) . . ?
O5D Ni2D O23D 80.34(18) . 2_666 ?
O5D Ni2D O1F 92.59(19) . . ?
O10D Ni2D O5D 170.92(19) . . ?
O10D Ni2D O6D 79.1(2) . . ?
O10D Ni2D O23D 107.89(19) . 2_666 ?
O10D Ni2D O1F 79.1(2) . . ?
O4D Ni2D O5D 90.7(2) . . ?
O4D Ni2D O10D 92.9(2) . . ?
O4D Ni2D O6D 88.6(2) . . ?
O4D Ni2D O23D 91.8(2) . 2_666 ?
O4D Ni2D O1F 88.6(2) . . ?
O6D Ni2D O23D 172.9(2) . 2_666 ?
O8D Ni2D O5D 87.2(2) . . ?
O8D Ni2D O10D 89.5(2) . . ?
O8D Ni2D O4D 177.5(2) . . ?
O8D Ni2D O6D 92.66(19) . . ?
O8D Ni2D O23D 86.67(17) . 2_666 ?
O8D Ni2D O1F 92.66(19) . . ?
O1F Ni2D O23D 172.9(2) . 2_666 ?
Ni1D O5D Ni2D 96.6(2) . . ?
Ni1D O5D H5DA 112.4 . . ?
Ni1D O5D H5DB 112.4 . . ?
Ni2D O5D H5DA 112.4 . . ?
Ni2D O5D H5DB 112.4 . . ?
H5DA O5D H5DB 110.0 . . ?
Ni2D O10D Ni3D 97.9(2) . . ?
C9D O10D Ni3D 126.6(5) . . ?
C9D O10D Ni2D 133.6(5) . . ?
C9D N1D C13D 116.2(8) . . ?
O10D C9D C10D 120.8(8) . . ?
N1D C9D O10D 116.4(8) . . ?
N1D C9D C10D 122.8(9) . . ?
C9D C10D H10O 121.0 . . ?
C11D C10D C9D 118.0(10) . . ?
C11D C10D H10O 121.0 . . ?
C10D C11D H11G 118.2 . . ?
C10D C11D C12D 123.5(12) . . ?
C12D C11D H11G 118.2 . . ?
C11D C12D H12D 124.1 . . ?
C13D C12D C11D 111.7(11) . . ?
C13D C12D H12D 124.1 . . ?
N1D C13D Cl1D 115.8(8) . . ?
N1D C13D C12D 127.5(10) . . ?
C12D C13D Cl1D 116.4(9) . . ?
Ni5D O17D Ni4D 96.8(2) . . ?
C23D O17D Ni4D 127.0(5) . . ?
C23D O17D Ni5D 136.2(5) . . ?
C23D N2D C27D 116.7(8) . . ?
O17D C23D C24D 119.4(8) . . ?
N2D C23D O17D 119.7(8) . . ?
N2D C23D C24D 120.8(8) . . ?
C23D C24D H24P 121.1 . . ?
C25D C24D C23D 117.9(11) . . ?
C25D C24D H24P 121.1 . . ?
C24D C25D H25P 117.8 . . ?
C26D C25D C24D 124.3(12) . . ?
C26D C25D H25P 117.8 . . ?
C25D C26D H26D 125.4 . . ?
C25D C26D C27D 109.1(12) . . ?
C27D C26D H26D 125.4 . . ?
N2D C27D Cl2D 115.3(8) . . ?
N2D C27D C26D 129.1(11) . . ?
C26D C27D Cl2D 115.4(10) . . ?
Ni4D O14D Ni5D 98.2(2) . . ?
C16D O14D Ni4D 133.3(4) . . ?
C16D O14D Ni5D 127.4(4) . . ?
C16D N3D C20D 117.6(7) . . ?
O14D C16D C17D 120.9(7) . . ?
N3D C16D O14D 116.9(6) . . ?
N3D C16D C17D 122.1(8) . . ?
C16D C17D H17D 121.2 . . ?
C18D C17D C16D 117.5(8) . . ?
C18D C17D H17D 121.2 . . ?
C17D C18D H18M 118.4 . . ?
C17D C18D C19D 123.1(9) . . ?
C19D C18D H18M 118.4 . . ?
C18D C19D H19M 123.4 . . ?
C18D C19D C20D 113.2(9) . . ?
C20D C19D H19M 123.4 . . ?
N3D C20D Cl3D 115.3(7) . . ?
N3D C20D C19D 126.3(9) . . ?
C19D C20D Cl3D 118.4(8) . . ?
Ni6D O21D Ni1D 99.1(2) . 2_666 ?
C30D O21D Ni6D 133.0(5) . . ?
C30D O21D Ni1D 127.7(4) . 2_666 ?
C30D N4D C34D 119.8(8) . . ?
O21D C30D N4D 117.8(8) . . ?
O21D C30D C31D 122.5(7) . . ?
N4D C30D C31D 119.6(8) . . ?
C30D C31D H31G 121.2 . . ?
C32D C31D C30D 117.7(9) . . ?
C32D C31D H31G 121.2 . . ?
C31D C32D H32D 117.7 . . ?
C31D C32D C33D 124.5(11) . . ?
C33D C32D H32D 117.7 . . ?
C32D C33D H33M 124.1 . . ?
C32D C33D C34D 111.7(10) . . ?
C34D C33D H33M 124.1 . . ?
N4D C34D Cl4D 113.7(8) . . ?
N4D C34D C33D 125.8(9) . . ?
C33D C34D Cl4D 120.4(8) . . ?
Ni6D O2D Ni1D 97.5(2) 2_666 . ?
C1D O2D Ni6D 124.4(5) . 2_666 ?
C1D O2D Ni1D 137.6(5) . . ?
O1D C1D O2D 122.1(7) . . ?
O1D C1D C2D 119.4(7) . . ?
O2D C1D C2D 118.3(7) . . ?
C1D C2D H2DA 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
C1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C3D O3D Ni1D 130.1(5) . . ?
C3D O4D Ni2D 128.8(6) . . ?
O3D C3D O4D 125.8(8) . . ?
O3D C3D C4D 119.4(8) . . ?
O4D C3D C4D 114.8(8) . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
Ni3D O6D Ni2D 96.7(2) . . ?
C5D O6D Ni3D 139.9(10) . . ?
C5D O6D Ni2D 120.0(11) . . ?
O6D C5D O7D 123.5(16) . . ?
O6D C5D C6D 117.7(16) . . ?
O7D C5D C6D 117.9(15) . . ?
C5D C6D H6DA 109.5 . . ?
C5D C6D H6DB 109.5 . . ?
C5D C6D H6DC 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C7D O8D Ni2D 133.2(4) . . ?
Ni4D O9D Ni3D 95.74(19) . . ?
C7D O9D Ni3D 127.5(4) . . ?
C7D O9D Ni4D 128.1(4) . . ?
O8D C7D O9D 123.3(6) . . ?
O8D C7D C8D 116.0(6) . . ?
O9D C7D C8D 120.8(6) . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C14D O11D Ni3D 129.2(4) . . ?
C14D O12D Ni4D 130.8(4) . . ?
O11D C14D O12D 125.3(6) . . ?
O11D C14D C15D 118.3(6) . . ?
O12D C14D C15D 116.3(7) . . ?
C14D C15D H15M 109.5 . . ?
C14D C15D H15N 109.5 . . ?
C14D C15D H15O 109.5 . . ?
H15M C15D H15N 109.5 . . ?
H15M C15D H15O 109.5 . . ?
H15N C15D H15O 109.5 . . ?
C21D O15D Ni4D 131.2(4) . . ?
Ni6D O16D Ni5D 95.30(18) . . ?
C21D O16D Ni5D 127.2(4) . . ?
C21D O16D Ni6D 130.9(4) . . ?
O15D C21D O16D 124.9(5) . . ?
O15D C21D C22D 116.8(6) . . ?
O16D C21D C22D 118.2(6) . . ?
C21D C22D H22A 109.5 . . ?
C21D C22D H22B 109.5 . . ?
C21D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
C28D O18D Ni5D 128.3(4) . . ?
C28D O19D Ni6D 130.8(4) . . ?
O18D C28D O19D 126.2(6) . . ?
O18D C28D C29D 116.6(6) . . ?
O19D C28D C29D 117.1(6) . . ?
C28D C29D H29M 109.5 . . ?
C28D C29D H29N 109.5 . . ?
C28D C29D H29O 109.5 . . ?
H29M C29D H29N 109.5 . . ?
H29M C29D H29O 109.5 . . ?
H29N C29D H29O 109.5 . . ?
C35D O22D Ni6D 133.6(4) . . ?
Ni2D O23D Ni1D 94.98(18) 2_666 2_666 ?
C35D O23D Ni1D 126.4(4) . 2_666 ?
C35D O23D Ni2D 128.5(4) . 2_666 ?
O22D C35D O23D 123.9(6) . . ?
O22D C35D C36D 117.2(6) . . ?
O23D C35D C36D 118.8(6) . . ?
C35D C36D H36A 109.5 . . ?
C35D C36D H36B 109.5 . . ?
C35D C36D H36C 109.5 . . ?
H36A C36D H36B 109.5 . . ?
H36A C36D H36C 109.5 . . ?
H36B C36D H36C 109.5 . . ?
F1E Cr1E O3E 88.4(7) . . ?
F8E Cr1E F1E 91.2(7) . . ?
F8E Cr1E O1E 175.6(7) . . ?
F8E Cr1E O3E 90.4(8) . . ?
O1E Cr1E F1E 91.0(6) . . ?
O1E Cr1E O3E 93.5(7) . . ?
O30E Cr1E F1E 174.2(8) . . ?
O30E Cr1E F8E 94.2(9) . . ?
O30E Cr1E O1E 83.7(8) . . ?
O30E Cr1E O3E 89.5(8) . . ?
O30E Cr1E O32E 92.1(10) . . ?
O32E Cr1E F1E 89.8(9) . . ?
O32E Cr1E F8E 92.5(9) . . ?
O32E Cr1E O1E 83.8(8) . . ?
O32E Cr1E O3E 176.6(8) . . ?
F1E Cr2E F2E 88.7(6) . . ?
F1E Cr2E O2E 91.3(7) . . ?
F1E Cr2E O4E 94.4(6) . . ?
F1E Cr2E O5E 179.0(7) . . ?
F1E Cr2E O7E 91.0(8) . . ?
F2E Cr2E O2E 179.4(7) . . ?
F2E Cr2E O4E 87.8(7) . . ?
F2E Cr2E O5E 90.3(6) . . ?
F2E Cr2E O7E 93.2(7) . . ?
O2E Cr2E O4E 92.9(7) . . ?
O2E Cr2E O5E 89.7(7) . . ?
O2E Cr2E O7E 86.2(7) . . ?
O4E Cr2E O5E 85.2(6) . . ?
O4E Cr2E O7E 174.6(8) . . ?
O5E Cr2E O7E 89.5(8) . . ?
F2E Cr3E F3E 91.3(6) . . ?
F2E Cr3E O6E 89.8(8) . . ?
F2E Cr3E O8E 92.4(7) . . ?
F2E Cr3E O9E 176.7(9) . . ?
F2E Cr3E O11E 88.9(7) . . ?
F3E Cr3E O6E 178.8(11) . . ?
F3E Cr3E O8E 90.4(8) . . ?
F3E Cr3E O9E 90.7(7) . . ?
F3E Cr3E O11E 91.6(7) . . ?
O8E Cr3E O6E 89.0(11) . . ?
O8E Cr3E O11E 177.6(9) . . ?
O9E Cr3E O6E 88.2(8) . . ?
O9E Cr3E O8E 90.2(8) . . ?
O9E Cr3E O11E 88.4(8) . . ?
O11E Cr3E O6E 89.0(10) . . ?
F3E Cr4E O12E 91.9(8) . . ?
F3E Cr4E O13E 179.3(8) . . ?
F4E Cr4E F3E 88.7(6) . . ?
F4E Cr4E O10E 178.1(7) . . ?
F4E Cr4E O12E 89.6(8) . . ?
F4E Cr4E O13E 91.9(7) . . ?
F4E Cr4E O15E 94.6(7) . . ?
O10E Cr4E F3E 92.4(6) . . ?
O10E Cr4E O12E 88.8(9) . . ?
O10E Cr4E O13E 87.0(6) . . ?
O13E Cr4E O12E 88.5(8) . . ?
O15E Cr4E F3E 89.5(7) . . ?
O15E Cr4E O10E 87.0(7) . . ?
O15E Cr4E O12E 175.6(9) . . ?
O15E Cr4E O13E 90.1(8) . . ?
F4E Cr5E O14E 92.7(6) . . ?
F4E Cr5E O16E 90.9(7) . . ?
F4E Cr5E O17E 177.5(8) . . ?
F4E Cr5E O19E 90.7(6) . . ?
F5E Cr5E F4E 89.4(6) . . ?
F5E Cr5E O14E 177.7(7) . . ?
F5E Cr5E O16E 92.8(8) . . ?
F5E Cr5E O17E 91.0(7) . . ?
F5E Cr5E O19E 89.3(8) . . ?
O14E Cr5E O16E 88.0(8) . . ?
O14E Cr5E O17E 86.9(7) . . ?
O14E Cr5E O19E 89.8(8) . . ?
O17E Cr5E O16E 86.6(8) . . ?
O19E Cr5E O16E 177.4(9) . . ?
O19E Cr5E O17E 91.8(7) . . ?
F5E Cr6E O18E 90.9(8) . . ?
F5E Cr6E O21E 177.4(12) . . ?
F5E Cr6E O23E 88.6(9) . . ?
F6E Cr6E F5E 87.0(8) . . ?
F6E Cr6E O18E 177.9(9) . . ?
F6E Cr6E O20E 88.6(15) . . ?
F6E Cr6E O21E 91.5(12) . . ?
F6E Cr6E O23E 91.0(14) . . ?
O18E Cr6E O23E 89.0(14) . . ?
O20E Cr6E F5E 91.1(9) . . ?
O20E Cr6E O18E 91.3(14) . . ?
O20E Cr6E O21E 86.7(11) . . ?
O20E Cr6E O23E 179.5(16) . . ?
O21E Cr6E O18E 90.6(11) . . ?
O21E Cr6E O23E 93.6(11) . . ?
F6E Cr7E O24E 92.8(12) . . ?
F6E Cr7E O25E 174.8(11) . . ?
F7E Cr7E F6E 87.8(9) . . ?
F7E Cr7E O24E 90.2(12) . . ?
F7E Cr7E O25E 88.9(10) . . ?
O22E Cr7E F6E 89.5(12) . . ?
O22E Cr7E F7E 177.1(15) . . ?
O22E Cr7E O24E 90.9(16) . . ?
O22E Cr7E O25E 93.7(12) . . ?
O24E Cr7E O25E 91.1(16) . . ?
O27E Cr7E F6E 88.7(15) . . ?
O27E Cr7E F7E 94.9(14) . . ?
O27E Cr7E O22E 84.0(17) . . ?
O27E Cr7E O24E 174.7(15) . . ?
O27E Cr7E O25E 87.6(16) . . ?
F7E Cr8E F8E 85.9(7) . . ?
F7E Cr8E O28E 88.1(11) . . ?
F7E Cr8E O29E 167.4(14) . . ?
F8E Cr8E O28E 87.8(11) . . ?
F8E Cr8E O29E 87.7(10) . . ?
O26E Cr8E F7E 99.9(11) . . ?
O26E Cr8E F8E 172.4(13) . . ?
O26E Cr8E O28E 87.6(11) . . ?
O26E Cr8E O29E 85.6(11) . . ?
O26E Cr8E O31E 92.3(10) . . ?
O29E Cr8E O28E 80.8(11) . . ?
O31E Cr8E F7E 95.2(13) . . ?
O31E Cr8E F8E 91.9(8) . . ?
O31E Cr8E O28E 176.7(13) . . ?
O31E Cr8E O29E 95.9(10) . . ?
Cr2E F1E Cr1E 122.1(7) . . ?
Cr2E F2E Cr3E 124.7(6) . . ?
Cr3E F3E Cr4E 124.0(7) . . ?
Cr4E F4E Cr5E 122.0(7) . . ?
Cr5E F5E Cr6E 124.6(8) . . ?
Cr6E F6E Cr7E 120.7(9) . . ?
Cr7E F7E Cr8E 123.3(9) . . ?
Cr1E F8E Cr8E 119.4(7) . . ?
C1E O1E Cr1E 136.0(13) . . ?
C1E O2E Cr2E 130.2(11) . . ?
O1E C1E O2E 124.9(14) . . ?
O1E C1E C2E 116.7(13) . . ?
O2E C1E C2E 116.7(12) . . ?
C3E C2E C1E 109.3(14) . . ?
C3E C2E C4E 109.7(16) . . ?
C3E C2E C5E 113.3(17) . . ?
C4E C2E C1E 107.6(15) . . ?
C4E C2E C5E 108.8(16) . . ?
C5E C2E C1E 108.0(14) . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2E C4E H4EA 109.5 . . ?
C2E C4E H4EB 109.5 . . ?
C2E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C2E C5E H5EA 109.5 . . ?
C2E C5E H5EB 109.5 . . ?
C2E C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C6E O3E Cr1E 128.6(13) . . ?
C6E O4E Cr2E 134.7(11) . . ?
O3E C6E O4E 124.7(13) . . ?
O3E C6E C7E 114.3(12) . . ?
O4E C6E C7E 120.9(13) . . ?
C8E C7E C6E 110.7(13) . . ?
C8E C7E C9E 109.7(15) . . ?
C9E C7E C6E 108.6(14) . . ?
C10E C7E C6E 110.5(13) . . ?
C10E C7E C8E 109.9(14) . . ?
C10E C7E C9E 107.3(15) . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C7E C9E H9EA 109.5 . . ?
C7E C9E H9EB 109.5 . . ?
C7E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C7E C10E H10J 109.5 . . ?
C7E C10E H10K 109.5 . . ?
C7E C10E H10L 109.5 . . ?
H10J C10E H10K 109.5 . . ?
H10J C10E H10L 109.5 . . ?
H10K C10E H10L 109.5 . . ?
C11E O5E Cr2E 135.9(12) . . ?
C11E O6E Cr3E 132.0(13) . . ?
O5E C11E O6E 123.9(14) . . ?
O5E C11E C12E 120.1(14) . . ?
O6E C11E C12E 116.0(14) . . ?
C11E C12E C14E 104.5(15) . . ?
C13E C12E C11E 110.4(14) . . ?
C13E C12E C14E 110.2(16) . . ?
C15E C12E C11E 110.1(15) . . ?
C15E C12E C13E 113.1(16) . . ?
C15E C12E C14E 108.2(16) . . ?
C12E C13E H13J 109.5 . . ?
C12E C13E H13K 109.5 . . ?
C12E C13E H13L 109.5 . . ?
H13J C13E H13K 109.5 . . ?
H13J C13E H13L 109.5 . . ?
H13K C13E H13L 109.5 . . ?
C12E C14E H14J 109.5 . . ?
C12E C14E H14K 109.5 . . ?
C12E C14E H14L 109.5 . . ?
H14J C14E H14K 109.5 . . ?
H14J C14E H14L 109.5 . . ?
H14K C14E H14L 109.5 . . ?
C12E C15E H15J 109.5 . . ?
C12E C15E H15K 109.5 . . ?
C12E C15E H15L 109.5 . . ?
H15J C15E H15K 109.5 . . ?
H15J C15E H15L 109.5 . . ?
H15K C15E H15L 109.5 . . ?
C16E O7E Cr2E 128.2(14) . . ?
C16E O8E Cr3E 137.3(15) . . ?
O7E C16E O8E 126.0(15) . . ?
O7E C16E C17E 117.6(13) . . ?
O8E C16E C17E 116.1(13) . . ?
C18E C17E C16E 108.5(14) . . ?
C18E C17E C19E 111.1(15) . . ?
C19E C17E C16E 105.5(14) . . ?
C20E C17E C16E 108.4(16) . . ?
C20E C17E C18E 112.3(16) . . ?
C20E C17E C19E 110.8(16) . . ?
C17E C18E H18J 109.5 . . ?
C17E C18E H18K 109.5 . . ?
C17E C18E H18L 109.5 . . ?
H18J C18E H18K 109.5 . . ?
H18J C18E H18L 109.5 . . ?
H18K C18E H18L 109.5 . . ?
C17E C19E H19J 109.5 . . ?
C17E C19E H19K 109.5 . . ?
C17E C19E H19L 109.5 . . ?
H19J C19E H19K 109.5 . . ?
H19J C19E H19L 109.5 . . ?
H19K C19E H19L 109.5 . . ?
C17E C20E H20J 109.5 . . ?
C17E C20E H20K 109.5 . . ?
C17E C20E H20L 109.5 . . ?
H20J C20E H20K 109.5 . . ?
H20J C20E H20L 109.5 . . ?
H20K C20E H20L 109.5 . . ?
C21E O9E Cr3E 132.6(12) . . ?
C21E O10E Cr4E 135.4(12) . . ?
O9E C21E C22E 117.7(13) . . ?
O10E C21E O9E 124.2(14) . . ?
O10E C21E C22E 117.9(13) . . ?
C23E C22E C21E 111.6(14) . . ?
C23E C22E C24E 105.5(15) . . ?
C24E C22E C21E 106.4(14) . . ?
C25E C22E C21E 111.7(15) . . ?
C25E C22E C23E 115.0(17) . . ?
C25E C22E C24E 106.0(16) . . ?
C22E C23E H23M 109.5 . . ?
C22E C23E H23N 109.5 . . ?
C22E C23E H23O 109.5 . . ?
H23M C23E H23N 109.5 . . ?
H23M C23E H23O 109.5 . . ?
H23N C23E H23O 109.5 . . ?
C22E C24E H24M 109.5 . . ?
C22E C24E H24N 109.5 . . ?
C22E C24E H24O 109.5 . . ?
H24M C24E H24N 109.5 . . ?
H24M C24E H24O 109.5 . . ?
H24N C24E H24O 109.5 . . ?
C22E C25E H25M 109.5 . . ?
C22E C25E H25N 109.5 . . ?
C22E C25E H25O 109.5 . . ?
H25M C25E H25N 109.5 . . ?
H25M C25E H25O 109.5 . . ?
H25N C25E H25O 109.5 . . ?
C26E O11E Cr3E 135.8(13) . . ?
C26E O12E Cr4E 126.7(14) . . ?
O11E C26E C27E 115.0(14) . . ?
O12E C26E O11E 128.7(16) . . ?
O12E C26E C27E 116.2(14) . . ?
C26E C27E C29E 105.0(15) . . ?
C28E C27E C26E 106.4(14) . . ?
C28E C27E C29E 108.9(16) . . ?
C30E C27E C26E 111.2(14) . . ?
C30E C27E C28E 115.5(17) . . ?
C30E C27E C29E 109.3(16) . . ?
C27E C28E H28J 109.5 . . ?
C27E C28E H28K 109.5 . . ?
C27E C28E H28L 109.5 . . ?
H28J C28E H28K 109.5 . . ?
H28J C28E H28L 109.5 . . ?
H28K C28E H28L 109.5 . . ?
C27E C29E H29J 109.5 . . ?
C27E C29E H29K 109.5 . . ?
C27E C29E H29L 109.5 . . ?
H29J C29E H29K 109.5 . . ?
H29J C29E H29L 109.5 . . ?
H29K C29E H29L 109.5 . . ?
C27E C30E H30J 109.5 . . ?
C27E C30E H30K 109.5 . . ?
C27E C30E H30L 109.5 . . ?
H30J C30E H30K 109.5 . . ?
H30J C30E H30L 109.5 . . ?
H30K C30E H30L 109.5 . . ?
C31E O13E Cr4E 130.5(11) . . ?
C31E O14E Cr5E 134.8(14) . . ?
O13E C31E O14E 124.3(15) . . ?
O13E C31E C32E 116.2(13) . . ?
O14E C31E C32E 119.3(14) . . ?
C33E C32E C31E 109.0(15) . . ?
C34E C32E C31E 108.4(15) . . ?
C34E C32E C33E 103.8(15) . . ?
C35E C32E C31E 111.1(14) . . ?
C35E C32E C33E 111.7(16) . . ?
C35E C32E C34E 112.4(17) . . ?
C32E C33E H33J 109.5 . . ?
C32E C33E H33K 109.5 . . ?
C32E C33E H33L 109.5 . . ?
H33J C33E H33K 109.5 . . ?
H33J C33E H33L 109.5 . . ?
H33K C33E H33L 109.5 . . ?
C32E C34E H34J 109.5 . . ?
C32E C34E H34K 109.5 . . ?
C32E C34E H34L 109.5 . . ?
H34J C34E H34K 109.5 . . ?
H34J C34E H34L 109.5 . . ?
H34K C34E H34L 109.5 . . ?
C32E C35E H35J 109.5 . . ?
C32E C35E H35K 109.5 . . ?
C32E C35E H35L 109.5 . . ?
H35J C35E H35K 109.5 . . ?
H35J C35E H35L 109.5 . . ?
H35K C35E H35L 109.5 . . ?
C36E O15E Cr4E 134.0(12) . . ?
C36E O16E Cr5E 126.3(13) . . ?
O15E C36E C37E 114.3(13) . . ?
O16E C36E O15E 128.4(15) . . ?
O16E C36E C37E 117.3(13) . . ?
C38E C37E C36E 106.9(15) . . ?
C38E C37E C39E 109.7(16) . . ?
C39E C37E C36E 104.5(14) . . ?
C40E C37E C36E 111.5(14) . . ?
C40E C37E C38E 112.0(16) . . ?
C40E C37E C39E 111.9(16) . . ?
C37E C38E H38J 109.5 . . ?
C37E C38E H38K 109.5 . . ?
C37E C38E H38L 109.5 . . ?
H38J C38E H38K 109.5 . . ?
H38J C38E H38L 109.5 . . ?
H38K C38E H38L 109.5 . . ?
C37E C39E H39J 109.5 . . ?
C37E C39E H39K 109.5 . . ?
C37E C39E H39L 109.5 . . ?
H39J C39E H39K 109.5 . . ?
H39J C39E H39L 109.5 . . ?
H39K C39E H39L 109.5 . . ?
C37E C40E H40J 109.5 . . ?
C37E C40E H40K 109.5 . . ?
C37E C40E H40L 109.5 . . ?
H40J C40E H40K 109.5 . . ?
H40J C40E H40L 109.5 . . ?
H40K C40E H40L 109.5 . . ?
C41E O17E Cr5E 136.3(14) . . ?
C41E O18E Cr6E 132.3(13) . . ?
O17E C41E O18E 122.5(16) . . ?
O17E C41E C42E 118.9(15) . . ?
O18E C41E C42E 116.9(14) . . ?
C43E C42E C41E 111.0(15) . . ?
C43E C42E C44E 106.5(16) . . ?
C43E C42E C45E 115.3(17) . . ?
C44E C42E C41E 103.5(16) . . ?
C45E C42E C41E 109.8(15) . . ?
C45E C42E C44E 110.0(17) . . ?
C42E C43E H43J 109.5 . . ?
C42E C43E H43K 109.5 . . ?
C42E C43E H43L 109.5 . . ?
H43J C43E H43K 109.5 . . ?
H43J C43E H43L 109.5 . . ?
H43K C43E H43L 109.5 . . ?
C42E C44E H44J 109.5 . . ?
C42E C44E H44K 109.5 . . ?
C42E C44E H44L 109.5 . . ?
H44J C44E H44K 109.5 . . ?
H44J C44E H44L 109.5 . . ?
H44K C44E H44L 109.5 . . ?
C42E C45E H45J 109.5 . . ?
C42E C45E H45K 109.5 . . ?
C42E C45E H45L 109.5 . . ?
H45J C45E H45K 109.5 . . ?
H45J C45E H45L 109.5 . . ?
H45K C45E H45L 109.5 . . ?
C46E O19E Cr5E 129.8(15) . . ?
C46E O20E Cr6E 138.2(17) . . ?
O19E C46E O20E 122.6(16) . . ?
O19E C46E C47E 122.8(15) . . ?
O20E C46E C47E 114.0(15) . . ?
C48E C47E C46E 114.0(16) . . ?
C48E C47E C49E 110.4(17) . . ?
C48E C47E C50E 112.1(17) . . ?
C49E C47E C46E 106.5(15) . . ?
C50E C47E C46E 107.8(15) . . ?
C50E C47E C49E 105.6(15) . . ?
C47E C48E H48J 109.5 . . ?
C47E C48E H48K 109.5 . . ?
C47E C48E H48L 109.5 . . ?
H48J C48E H48K 109.5 . . ?
H48J C48E H48L 109.5 . . ?
H48K C48E H48L 109.5 . . ?
C47E C49E H49J 109.5 . . ?
C47E C49E H49K 109.5 . . ?
C47E C49E H49L 109.5 . . ?
H49J C49E H49K 109.5 . . ?
H49J C49E H49L 109.5 . . ?
H49K C49E H49L 109.5 . . ?
C47E C50E H50J 109.5 . . ?
C47E C50E H50K 109.5 . . ?
C47E C50E H50L 109.5 . . ?
H50J C50E H50K 109.5 . . ?
H50J C50E H50L 109.5 . . ?
H50K C50E H50L 109.5 . . ?
C51E O21E Cr6E 133.4(18) . . ?
C51E O22E Cr7E 129(2) . . ?
O21E C51E O22E 126.6(18) . . ?
O21E C51E C52E 115.8(16) . . ?
O22E C51E C52E 116.5(16) . . ?
C53E C52E C51E 108.3(15) . . ?
C53E C52E C54E 110.4(17) . . ?
C53E C52E C55E 113.9(18) . . ?
C54E C52E C51E 108.2(15) . . ?
C55E C52E C51E 107.7(16) . . ?
C55E C52E C54E 108.1(17) . . ?
C52E C53E H53J 109.5 . . ?
C52E C53E H53K 109.5 . . ?
C52E C53E H53L 109.5 . . ?
H53J C53E H53K 109.5 . . ?
H53J C53E H53L 109.5 . . ?
H53K C53E H53L 109.5 . . ?
C52E C54E H54J 109.5 . . ?
C52E C54E H54K 109.5 . . ?
C52E C54E H54L 109.5 . . ?
H54J C54E H54K 109.5 . . ?
H54J C54E H54L 109.5 . . ?
H54K C54E H54L 109.5 . . ?
C52E C55E H55J 109.5 . . ?
C52E C55E H55K 109.5 . . ?
C52E C55E H55L 109.5 . . ?
H55J C55E H55K 109.5 . . ?
H55J C55E H55L 109.5 . . ?
H55K C55E H55L 109.5 . . ?
C56E O23E Cr6E 126(2) . . ?
C56E O24E Cr7E 135(2) . . ?
O23E C56E O24E 125.6(18) . . ?
O23E C56E C57E 121.0(16) . . ?
O24E C56E C57E 113.4(15) . . ?
C58E C57E C56E 108.4(15) . . ?
C58E C57E C59E 113.6(17) . . ?
C59E C57E C56E 105.8(16) . . ?
C60E C57E C56E 110.1(15) . . ?
C60E C57E C58E 109.1(16) . . ?
C60E C57E C59E 109.8(16) . . ?
C57E C58E H58J 109.5 . . ?
C57E C58E H58K 109.5 . . ?
C57E C58E H58L 109.5 . . ?
H58J C58E H58K 109.5 . . ?
H58J C58E H58L 109.5 . . ?
H58K C58E H58L 109.5 . . ?
C57E C59E H59J 109.5 . . ?
C57E C59E H59K 109.5 . . ?
C57E C59E H59L 109.5 . . ?
H59J C59E H59K 109.5 . . ?
H59J C59E H59L 109.5 . . ?
H59K C59E H59L 109.5 . . ?
C57E C60E H60J 109.5 . . ?
C57E C60E H60K 109.5 . . ?
C57E C60E H60L 109.5 . . ?
H60J C60E H60K 109.5 . . ?
H60J C60E H60L 109.5 . . ?
H60K C60E H60L 109.5 . . ?
C61E O25E Cr7E 129.9(19) . . ?
C61E O26E Cr8E 126.9(18) . . ?
O25E C61E C62E 118.2(15) . . ?
O26E C61E O25E 123(2) . . ?
O26E C61E C62E 115.9(15) . . ?
C63E C62E C61E 106.1(15) . . ?
C64E C62E C61E 108.5(14) . . ?
C64E C62E C63E 110.9(16) . . ?
C65E C62E C61E 107.6(14) . . ?
C65E C62E C63E 112.7(16) . . ?
C65E C62E C64E 110.7(16) . . ?
C62E C63E H63J 109.5 . . ?
C62E C63E H63K 109.5 . . ?
C62E C63E H63L 109.5 . . ?
H63J C63E H63K 109.5 . . ?
H63J C63E H63L 109.5 . . ?
H63K C63E H63L 109.5 . . ?
C62E C64E H64J 109.5 . . ?
C62E C64E H64K 109.5 . . ?
C62E C64E H64L 109.5 . . ?
H64J C64E H64K 109.5 . . ?
H64J C64E H64L 109.5 . . ?
H64K C64E H64L 109.5 . . ?
C62E C65E H65J 109.5 . . ?
C62E C65E H65K 109.5 . . ?
C62E C65E H65L 109.5 . . ?
H65J C65E H65K 109.5 . . ?
H65J C65E H65L 109.5 . . ?
H65K C65E H65L 109.5 . . ?
C66E O27E Cr7E 134(2) . . ?
C66E O28E Cr8E 123(2) . . ?
O27E C66E O28E 128.8(17) . . ?
O27E C66E C67E 114.7(14) . . ?
O28E C66E C67E 116.5(15) . . ?
C68E C67E C66E 105.0(14) . . ?
C69E C67E C66E 111.6(15) . . ?
C69E C67E C68E 110.5(15) . . ?
C70E C67E C66E 108.7(14) . . ?
C70E C67E C68E 111.7(14) . . ?
C70E C67E C69E 109.2(14) . . ?
C67E C68E H68J 109.5 . . ?
C67E C68E H68K 109.5 . . ?
C67E C68E H68L 109.5 . . ?
H68J C68E H68K 109.5 . . ?
H68J C68E H68L 109.5 . . ?
H68K C68E H68L 109.5 . . ?
C67E C69E H69J 109.5 . . ?
C67E C69E H69K 109.5 . . ?
C67E C69E H69L 109.5 . . ?
H69J C69E H69K 109.5 . . ?
H69J C69E H69L 109.5 . . ?
H69K C69E H69L 109.5 . . ?
C67E C70E H70J 109.5 . . ?
C67E C70E H70K 109.5 . . ?
C67E C70E H70L 109.5 . . ?
H70J C70E H70K 109.5 . . ?
H70J C70E H70L 109.5 . . ?
H70K C70E H70L 109.5 . . ?
C71E O29E Cr8E 127.0(14) . . ?
C71E O30E Cr1E 136.3(15) . . ?
O29E C71E C72E 117.3(14) . . ?
O30E C71E O29E 127.1(15) . . ?
O30E C71E C72E 115.0(13) . . ?
C73E C72E C71E 104.8(14) . . ?
C73E C72E C74E 112.8(15) . . ?
C73E C72E C75E 115.1(16) . . ?
C74E C72E C71E 110.3(13) . . ?
C75E C72E C71E 102.8(14) . . ?
C75E C72E C74E 110.3(15) . . ?
C72E C73E H73J 109.5 . . ?
C72E C73E H73K 109.5 . . ?
C72E C73E H73L 109.5 . . ?
H73J C73E H73K 109.5 . . ?
H73J C73E H73L 109.5 . . ?
H73K C73E H73L 109.5 . . ?
C72E C74E H74J 109.5 . . ?
C72E C74E H74K 109.5 . . ?
C72E C74E H74L 109.5 . . ?
H74J C74E H74K 109.5 . . ?
H74J C74E H74L 109.5 . . ?
H74K C74E H74L 109.5 . . ?
C72E C75E H75J 109.5 . . ?
C72E C75E H75K 109.5 . . ?
C72E C75E H75L 109.5 . . ?
H75J C75E H75K 109.5 . . ?
H75J C75E H75L 109.5 . . ?
H75K C75E H75L 109.5 . . ?
C76E O31E Cr8E 139.6(13) . . ?
C76E O32E Cr1E 131.6(15) . . ?
O31E C76E O32E 124.1(16) . . ?
O31E C76E C77E 116.2(13) . . ?
O32E C76E C77E 117.3(15) . . ?
C78E C77E C76E 108.1(16) . . ?
C78E C77E C79E 110.0(16) . . ?
C79E C77E C76E 107.1(14) . . ?
C80E C77E C76E 108.5(13) . . ?
C80E C77E C78E 112.3(17) . . ?
C80E C77E C79E 110.6(17) . . ?
C77E C78E H78J 109.5 . . ?
C77E C78E H78K 109.5 . . ?
C77E C78E H78L 109.5 . . ?
H78J C78E H78K 109.5 . . ?
H78J C78E H78L 109.5 . . ?
H78K C78E H78L 109.5 . . ?
C77E C79E H79J 109.5 . . ?
C77E C79E H79K 109.5 . . ?
C77E C79E H79L 109.5 . . ?
H79J C79E H79K 109.5 . . ?
H79J C79E H79L 109.5 . . ?
H79K C79E H79L 109.5 . . ?
C77E C80E H80J 109.5 . . ?
C77E C80E H80K 109.5 . . ?
C77E C80E H80L 109.5 . . ?
H80J C80E H80K 109.5 . . ?
H80J C80E H80L 109.5 . . ?
H80K C80E H80L 109.5 . . ?
Ni3D O1F Ni2D 96.7(2) . . ?
C1F O1F Ni3D 130.8(7) . . ?
C1F O1F Ni2D 131.3(8) . . ?
C1F N1F C5F 118.5(14) . . ?
O1F C1F C2F 121.4(13) . . ?
N1F C1F O1F 116.0(12) . . ?
N1F C1F C2F 122.6(12) . . ?
C1F C2F H2F 121.3 . . ?
C3F C2F C1F 117.5(14) . . ?
C3F C2F H2F 121.3 . . ?
C2F C3F H3F 119.2 . . ?
C2F C3F C4F 121.7(14) . . ?
C4F C3F H3F 119.2 . . ?
C3F C4F H4F 122.8 . . ?
C3F C4F C5F 114.4(13) . . ?
C5F C4F H4F 122.8 . . ?
N1F C5F Cl1F 116.8(11) . . ?
N1F C5F C4F 124.5(14) . . ?
C4F C5F Cl1F 118.7(11) . . ?
O9C C21F O10C 122.8(13) . . ?
O9C C21F C22F 120.5(13) . . ?
O10C C21F C22F 115.9(12) . . ?
C23F C22F C21F 110.1(15) . . ?
C23F C22F C24F 112.0(17) . . ?
C24F C22F C21F 104.7(15) . . ?
C25F C22F C21F 109.0(15) . . ?
C25F C22F C23F 111.8(16) . . ?
C25F C22F C24F 109.0(16) . . ?
C22F C23F H23D 109.5 . . ?
C22F C23F H23E 109.5 . . ?
C22F C23F H23F 109.5 . . ?
H23D C23F H23E 109.5 . . ?
H23D C23F H23F 109.5 . . ?
H23E C23F H23F 109.5 . . ?
C22F C24F H24D 109.5 . . ?
C22F C24F H24E 109.5 . . ?
C22F C24F H24F 109.5 . . ?
H24D C24F H24E 109.5 . . ?
H24D C24F H24F 109.5 . . ?
H24E C24F H24F 109.5 . . ?
C22F C25F H25D 109.5 . . ?
C22F C25F H25E 109.5 . . ?
C22F C25F H25F 109.5 . . ?
H25D C25F H25E 109.5 . . ?
H25D C25F H25F 109.5 . . ?
H25E C25F H25F 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
N101 C101 C102 C103 4(2) . . . . ?
N102 C113 C114 C115 177.6(8) . . . . ?
C101 N101 C105 C104 -1.4(15) . . . . ?
C101 C102 C103 C104 -3(2) . . . . ?
C102 C103 C104 C105 0.2(19) . . . . ?
C102 C103 C104 C106 -174.2(11) . . . . ?
C103 C104 C105 N101 2.2(17) . . . . ?
C103 C104 C106 C107 -42.5(16) . . . . ?
C103 C104 C106 C111 137.2(12) . . . . ?
C104 C106 C107 C108 176.7(8) . . . . ?
C104 C106 C111 C110 -176.1(8) . . . . ?
C105 N101 C101 C102 -1.7(17) . . . . ?
C105 C104 C106 C107 143.4(10) . . . . ?
C105 C104 C106 C111 -36.8(14) . . . . ?
C106 C104 C105 N101 176.7(9) . . . . ?
C106 C107 C108 C109 0.8(15) . . . . ?
C107 C106 C111 C110 3.7(13) . . . . ?
C107 C108 C109 C110 0.8(14) . . . . ?
C107 C108 C109 C112 -175.1(8) . . . . ?
C108 C109 C110 C111 -0.2(13) . . . . ?
C108 C109 C112 N102 79.6(11) . . . . ?
C109 C110 C111 C106 -2.1(13) . . . . ?
C110 C109 C112 N102 -96.4(9) . . . . ?
C111 C106 C107 C108 -3.1(15) . . . . ?
C112 N102 C113 C114 178.8(8) . . . . ?
C112 C109 C110 C111 175.9(7) . . . . ?
C113 N102 C112 C109 178.4(7) . . . . ?
C113 C114 C115 C116 -82.5(10) . . . . ?
C113 C114 C115 C120 101.3(10) . . . . ?
C114 C115 C116 C117 -176.1(9) . . . . ?
C114 C115 C120 C119 176.2(9) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
N201 C201 C202 C203 0.9(17) . . . . ?
N202 C213 C214 C215 -178.4(6) . . . . ?
C201 N201 C205 C204 1.1(13) . . . . ?
C201 C202 C203 C204 -0.8(18) . . . . ?
C202 C203 C204 C205 0.8(16) . . . . ?
C202 C203 C204 C206 178.9(10) . . . . ?
C203 C204 C205 N201 -1.0(13) . . . . ?
C203 C204 C206 C207 32.7(15) . . . . ?
C203 C204 C206 C211 -146.8(10) . . . . ?
C204 C206 C207 C208 -179.0(10) . . . . ?
C204 C206 C211 C210 179.1(7) . . . . ?
C205 N201 C201 C202 -1.0(14) . . . . ?
C205 C204 C206 C207 -149.4(10) . . . . ?
C205 C204 C206 C211 31.1(13) . . . . ?
C206 C204 C205 N201 -179.1(8) . . . . ?
C206 C207 C208 C209 1.6(18) . . . . ?
C207 C206 C211 C210 -0.4(14) . . . . ?
C207 C208 C209 C210 -3.7(16) . . . . ?
C207 C208 C209 C212 -177.3(10) . . . . ?
C208 C209 C210 C211 3.8(13) . . . . ?
C208 C209 C212 N202 -102.1(10) . . . . ?
C209 C210 C211 C206 -1.8(12) . . . . ?
C210 C209 C212 N202 84.4(11) . . . . ?
C211 C206 C207 C208 0.5(17) . . . . ?
C212 N202 C213 C214 171.1(7) . . . . ?
C212 C209 C210 C211 177.3(7) . . . . ?
C213 N202 C212 C209 177.3(7) . . . . ?
C213 C214 C215 C216 -75.7(8) . . . . ?
C213 C214 C215 C220 106.5(7) . . . . ?
C214 C215 C216 C217 -177.8(6) . . . . ?
C214 C215 C220 C219 177.8(6) . . . . ?
C215 C216 C217 C218 0.0 . . . . ?
C216 C215 C220 C219 0.0 . . . . ?
C216 C217 C218 C219 0.0 . . . . ?
C217 C218 C219 C220 0.0 . . . . ?
C218 C219 C220 C215 0.0 . . . . ?
C220 C215 C216 C217 0.0 . . . . ?
N301 C301 C302 C303 0.8(15) . . . . ?
N302 C313 C314 C315 175.1(8) . . . . ?
C301 N301 C305 C304 -0.9(12) . . . . ?
C301 C302 C303 C304 -0.5(16) . . . . ?
C302 C303 C304 C305 -0.5(14) . . . . ?
C302 C303 C304 C306 -178.1(9) . . . . ?
C303 C304 C305 N301 1.2(13) . . . . ?
C303 C304 C306 C307 -28.6(15) . . . . ?
C303 C304 C306 C311 155.4(11) . . . . ?
C304 C306 C307 C308 -174.0(13) . . . . ?
C304 C306 C311 C310 174.3(11) . . . . ?
C305 N301 C301 C302 -0.1(13) . . . . ?
C305 C304 C306 C307 154.0(10) . . . . ?
C305 C304 C306 C311 -22.0(15) . . . . ?
C306 C304 C305 N301 178.8(8) . . . . ?
C306 C307 C308 C309 -8(2) . . . . ?
C307 C306 C311 C310 -2(2) . . . . ?
C307 C308 C309 C310 13(2) . . . . ?
C307 C308 C309 C312 -176.5(14) . . . . ?
C308 C309 C310 C311 -13(2) . . . . ?
C308 C309 C312 N302 8(2) . . . . ?
C309 C310 C311 C306 8(2) . . . . ?
C310 C309 C312 N302 178.0(14) . . . . ?
C311 C306 C307 C308 2(2) . . . . ?
C312 N302 C313 C314 124.6(13) . . . . ?
C312 C309 C310 C311 175.5(14) . . . . ?
C313 N302 C312 C309 174.0(12) . . . . ?
C313 C314 C315 C316 -98.7(11) . . . . ?
C313 C314 C315 C320 85.9(11) . . . . ?
C314 C315 C316 C317 -175.3(10) . . . . ?
C314 C315 C320 C319 175.4(10) . . . . ?
C315 C316 C317 C318 0.0 . . . . ?
C316 C315 C320 C319 0.0 . . . . ?
C316 C317 C318 C319 0.0 . . . . ?
C317 C318 C319 C320 0.0 . . . . ?
C318 C319 C320 C315 0.0 . . . . ?
C320 C315 C316 C317 0.0 . . . . ?
Cr1A O1A C1A O2A -14(2) . . . . ?
Cr1A O1A C1A C2A 173.6(7) . . . . ?
Cr1A O3A C6A O4A -3(2) . . . . ?
Cr1A O3A C6A C7A 169.7(7) . . . . ?
Cr1A O30A C71A O29A 20(2) . . . . ?
Cr1A O30A C71A C72A -167.0(8) . . . . ?
Cr1A O32A C76A O31A 9(2) . . . . ?
Cr1A O32A C76A C77A -168.5(9) . . . . ?
Cr2A O2A C1A O1A 25(3) . . . . ?
Cr2A O2A C1A C2A -162.8(9) . . . . ?
Cr2A O4A C6A O3A 7(2) . . . . ?
Cr2A O4A C6A C7A -166.3(8) . . . . ?
Cr2A O5A C11A O6A -3(4) . . . . ?
Cr2A O5A C11A C12A 175.1(12) . . . . ?
Cr2A O7A C16A O8A -3(2) . . . . ?
Cr2A O7A C16A C17A 179.5(9) . . . . ?
Cr3A O6A C11A O5A -23(4) . . . . ?
Cr3A O6A C11A C12A 159.7(12) . . . . ?
Cr3A O8A C16A O7A -17(2) . . . . ?
Cr3A O8A C16A C17A 159.5(9) . . . . ?
Cr3A O9A C21A O10A 0(3) . . . . ?
Cr3A O9A C21A C22A -176.7(10) . . . . ?
Cr3A O11A C26A O12A -5(2) . . . . ?
Cr3A O11A C26A C27A 168.3(8) . . . . ?
Cr4A O10A C21A O9A 23(3) . . . . ?
Cr4A O10A C21A C22A -160.3(8) . . . . ?
Cr4A O12A C26A O11A 24.4(19) . . . . ?
Cr4A O12A C26A C27A -148.9(8) . . . . ?
Cr4A O13A C31A O14A 2(2) . . . . ?
Cr4A O13A C31A C32A -172.7(7) . . . . ?
Cr4A O15A C36A O16A 25.9(18) . . . . ?
Cr4A O15A C36A C37A -146.9(7) . . . . ?
Cr5A O14A C31A O13A -13.0(19) . . . . ?
Cr5A O14A C31A C32A 161.8(7) . . . . ?
Cr5A O16A C36A O15A -31.3(17) . . . . ?
Cr5A O16A C36A C37A 141.7(7) . . . . ?
Cr5A O17A C41A O18A -11(3) . . . . ?
Cr5A O17A C41A C42A -177.7(9) . . . . ?
Cr5A O19A C46A O20A -12.5(18) . . . . ?
Cr5A O19A C46A C47A 163.1(8) . . . . ?
Cr6A O18A C41A O17A 5(3) . . . . ?
Cr6A O18A C41A C42A 172.2(9) . . . . ?
Cr6A O20A C46A O19A 5.9(17) . . . . ?
Cr6A O20A C46A C47A -169.7(8) . . . . ?
Cr6A O21A C51A O22A 17(2) . . . . ?
Cr6A O21A C51A C52A -161.3(8) . . . . ?
Cr6A O23A C56A O24A 24.3(16) . . . . ?
Cr6A O23A C56A C57A -153.3(8) . . . . ?
Cr7A O22A C51A O21A 11(2) . . . . ?
Cr7A O22A C51A C52A -170.5(8) . . . . ?
Cr7A O24A C56A O23A -7(2) . . . . ?
Cr7A O24A C56A C57A 170.2(8) . . . . ?
Cr7A O25A C61A O26A -19(2) . . . . ?
Cr7A O25A C61A C62A 161.3(8) . . . . ?
Cr7A O27A C66A O28A -24.2(16) . . . . ?
Cr7A O27A C66A C67A 148.4(7) . . . . ?
Cr8A O26A C61A O25A -22(2) . . . . ?
Cr8A O26A C61A C62A 157.9(8) . . . . ?
Cr8A O28A C66A O27A -12.7(19) . . . . ?
Cr8A O28A C66A C67A 174.7(7) . . . . ?
Cr8A O29A C71A O30A 8(2) . . . . ?
Cr8A O29A C71A C72A -165.0(8) . . . . ?
Cr8A O31A C76A O32A 14(2) . . . . ?
Cr8A O31A C76A C77A -168.3(8) . . . . ?
F1A Cr2A O2A C1A 3.0(15) . . . . ?
F7A Cr7A F6A Cr6A -133.4(3) . . . . ?
O1A C1A C2A C3A 45.2(18) . . . . ?
O1A C1A C2A C4A -75.4(15) . . . . ?
O1A C1A C2A C5A 168.7(14) . . . . ?
O2A C1A C2A C3A -127.4(15) . . . . ?
O2A C1A C2A C4A 112.0(15) . . . . ?
O2A C1A C2A C5A -3.9(18) . . . . ?
O3A C6A C7A C8A 147.1(14) . . . . ?
O3A C6A C7A C9A 23.3(16) . . . . ?
O3A C6A C7A C10A -95.9(14) . . . . ?
O4A Cr2A O2A C1A -88.7(15) . . . . ?
O4A C6A C7A C8A -39.1(15) . . . . ?
O4A C6A C7A C9A -163.0(12) . . . . ?
O4A C6A C7A C10A 77.9(14) . . . . ?
O5A Cr2A O2A C1A -174.8(15) . . . . ?
O5A C11A C12A C13A 43(3) . . . . ?
O5A C11A C12A C14A -74(2) . . . . ?
O5A C11A C12A C15A 165(2) . . . . ?
O6A C11A C12A C13A -140(2) . . . . ?
O6A C11A C12A C14A 104(2) . . . . ?
O6A C11A C12A C15A -18(3) . . . . ?
O7A Cr2A O2A C1A 93.6(15) . . . . ?
O7A C16A C17A C18A -5.1(18) . . . . ?
O7A C16A C17A C19A 113.0(15) . . . . ?
O7A C16A C17A C20A -128.1(14) . . . . ?
O8A C16A C17A C18A 177.9(13) . . . . ?
O8A C16A C17A C19A -64.0(17) . . . . ?
O8A C16A C17A C20A 54.8(18) . . . . ?
O9A C21A C22A C23A 56.6(18) . . . . ?
O9A C21A C22A C24A -60.3(18) . . . . ?
O9A C21A C22A C25A 179.5(14) . . . . ?
O10A C21A C22A C23A -120.5(16) . . . . ?
O10A C21A C22A C24A 122.5(16) . . . . ?
O10A C21A C22A C25A 2.3(19) . . . . ?
O11A C26A C27A C28A 37.4(16) . . . . ?
O11A C26A C27A C29A 158.0(14) . . . . ?
O11A C26A C27A C30A -83.0(15) . . . . ?
O12A C26A C27A C28A -149.2(11) . . . . ?
O12A C26A C27A C29A -28.6(16) . . . . ?
O12A C26A C27A C30A 90.4(14) . . . . ?
O13A C31A C32A C33A 88.6(13) . . . . ?
O13A C31A C32A C34A -33.1(14) . . . . ?
O13A C31A C32A C35A -151.1(12) . . . . ?
O14A C31A C32A C33A -86.7(12) . . . . ?
O14A C31A C32A C34A 151.6(11) . . . . ?
O14A C31A C32A C35A 33.6(15) . . . . ?
O15A C36A C37A C38A 80.2(13) . . . . ?
O15A C36A C37A C39A -38.6(14) . . . . ?
O15A C36A C37A C40A -157.8(10) . . . . ?
O16A C36A C37A C38A -93.4(13) . . . . ?
O16A C36A C37A C39A 147.9(11) . . . . ?
O16A C36A C37A C40A 28.7(14) . . . . ?
O17A C41A C42A C43A -33.4(19) . . . . ?
O17A C41A C42A C44A -158.4(15) . . . . ?
O17A C41A C42A C45A 86.6(18) . . . . ?
O18A C41A C42A C43A 158.2(14) . . . . ?
O18A C41A C42A C44A 33.2(18) . . . . ?
O18A C41A C42A C45A -81.8(17) . . . . ?
O19A C46A C47A C48A 33.7(15) . . . . ?
O19A C46A C47A C49A -82.8(15) . . . . ?
O19A C46A C47A C50A 160.4(14) . . . . ?
O20A C46A C47A C48A -150.2(11) . . . . ?
O20A C46A C47A C49A 93.3(14) . . . . ?
O20A C46A C47A C50A -23.5(17) . . . . ?
O21A C51A C52A C53A 31.7(19) . . . . ?
O21A C51A C52A C54A 151.4(15) . . . . ?
O21A C51A C52A C55A -94.1(16) . . . . ?
O22A Cr7A F6A Cr6A 49.3(4) . . . . ?
O22A C51A C52A C53A -147.0(15) . . . . ?
O22A C51A C52A C54A -27.4(17) . . . . ?
O22A C51A C52A C55A 87.2(15) . . . . ?
O23A C56A C57A C58A -7.5(15) . . . . ?
O23A C56A C57A C59A 111.4(12) . . . . ?
O23A C56A C57A C60A -131.3(12) . . . . ?
O24A Cr7A F6A Cr6A -42.6(4) . . . . ?
O24A C56A C57A C58A 174.8(10) . . . . ?
O24A C56A C57A C59A -66.3(12) . . . . ?
O24A C56A C57A C60A 50.9(14) . . . . ?
O25A C61A C62A C63A 24.3(18) . . . . ?
O25A C61A C62A C64A -93.2(15) . . . . ?
O25A C61A C62A C65A 144.9(13) . . . . ?
O26A C61A C62A C63A -155.8(15) . . . . ?
O26A C61A C62A C64A 86.7(15) . . . . ?
O26A C61A C62A C65A -35.2(17) . . . . ?
O27A Cr7A F6A Cr6A 138.2(3) . . . . ?
O27A C66A C67A C68A -121.5(11) . . . . ?
O27A C66A C67A C69A 124.2(11) . . . . ?
O27A C66A C67A C70A 1.6(15) . . . . ?
O28A C66A C67A C68A 51.9(13) . . . . ?
O28A C66A C67A C69A -62.4(14) . . . . ?
O28A C66A C67A C70A 175.0(11) . . . . ?
O29A C71A C72A C73A -47.9(16) . . . . ?
O29A C71A C72A C74A -173.8(13) . . . . ?
O29A C71A C72A C75A 74.3(16) . . . . ?
O30A C71A C72A C73A 138.0(15) . . . . ?
O30A C71A C72A C74A 12.1(18) . . . . ?
O30A C71A C72A C75A -99.8(17) . . . . ?
O31A C76A C77A C78A -4.0(18) . . . . ?
O31A C76A C77A C79A 109.8(16) . . . . ?
O31A C76A C77A C80A -126.5(16) . . . . ?
O32A C76A C77A C78A 173.8(14) . . . . ?
O32A C76A C77A C79A -72.4(17) . . . . ?
O32A C76A C77A C80A 51.3(19) . . . . ?
Ni3D N201 C201 C202 -174.3(8) . . . . ?
Ni3D N201 C205 C204 174.3(6) . . . . ?
Ni3D O10D C9D N1D -37.0(10) . . . . ?
Ni3D O10D C9D C10D 144.0(7) . . . . ?
Ni3D O6D C5D O7D 177.4(15) . . . . ?
Ni3D O6D C5D C6D 9(4) . . . . ?
Ni3D O9D C7D O8D 5.9(10) . . . . ?
Ni3D O9D C7D C8D -174.1(5) . . . . ?
Ni3D O11D C14D O12D 1.0(12) . . . . ?
Ni3D O11D C14D C15D -178.5(6) . . . . ?
Ni3D O1F C1F N1F 156.3(9) . . . . ?
Ni3D O1F C1F C2F -24.4(17) . . . . ?
Ni4D O17D C23D N2D 5.0(13) . . . . ?
Ni4D O17D C23D C24D -177.8(8) . . . . ?
Ni4D O14D C16D N3D -165.4(4) . . . . ?
Ni4D O14D C16D C17D 14.2(10) . . . . ?
Ni4D O9D C7D O8D 145.5(5) . . . . ?
Ni4D O9D C7D C8D -34.5(9) . . . . ?
Ni4D O12D C14D O11D 5.7(13) . . . . ?
Ni4D O12D C14D C15D -174.8(6) . . . . ?
Ni4D O15D C21D O16D 13.4(11) . . . . ?
Ni4D O15D C21D C22D -162.7(5) . . . . ?
Ni5D N301 C301 C302 178.7(7) . . . . ?
Ni5D N301 C305 C304 -179.7(6) . . . . ?
Ni5D O17D C23D N2D -175.5(6) . . . . ?
Ni5D O17D C23D C24D 1.7(15) . . . . ?
Ni5D O14D C16D N3D 29.7(8) . . . . ?
Ni5D O14D C16D C17D -150.7(5) . . . . ?
Ni5D O16D C21D O15D -6.7(11) . . . . ?
Ni5D O16D C21D C22D 169.3(5) . . . . ?
Ni5D O18D C28D O19D 3.2(14) . . . . ?
Ni5D O18D C28D C29D 179.1(6) . . . . ?
Ni6D O21D C30D N4D 145.6(6) . . . . ?
Ni6D O21D C30D C31D -34.2(13) . . . . ?
Ni6D O2D C1D O1D 11.6(14) 2_666 . . . ?
Ni6D O2D C1D C2D -163.2(8) 2_666 . . . ?
Ni6D O16D C21D O15D -150.9(5) . . . . ?
Ni6D O16D C21D C22D 25.1(10) . . . . ?
Ni6D O19D C28D O18D -1.6(14) . . . . ?
Ni6D O19D C28D C29D -177.5(6) . . . . ?
Ni6D O22D C35D O23D -7.5(11) . . . . ?
Ni6D O22D C35D C36D 175.2(5) . . . . ?
Cr1B O1B C1B O2B 23(3) . . . . ?
Cr1B O1B C1B C2B -162.0(10) . . . . ?
Cr1B O3B C6B O4B 35(3) . . . . ?
Cr1B O3B C6B C7B -140.5(13) . . . . ?
Cr1B O30B C71B O29B 10(4) . . . . ?
Cr1B O30B C71B C72B -179.5(11) . . . . ?
Cr1B O32B C76B O31B 16(4) . . . . ?
Cr1B O32B C76B C77B -162.6(15) . . . . ?
Cr2B O2B C1B O1B 5(3) . . . . ?
Cr2B O2B C1B C2B -169.8(9) . . . . ?
Cr2B O4B C6B O3B -6(3) . . . . ?
Cr2B O4B C6B C7B 169.8(13) . . . . ?
Cr2B O5B C11B O6B -36(5) . . . . ?
Cr2B O5B C11B C12B 170.2(15) . . . . ?
Cr2B O7B C16B O8B -27(4) . . . . ?
Cr2B O7B C16B C17B 150.8(19) . . . . ?
Cr3B O6B C11B O5B 23(6) . . . . ?
Cr3B O6B C11B C12B 177.0(15) . . . . ?
Cr3B O8B C16B O7B 15(5) . . . . ?
Cr3B O8B C16B C17B -162.7(18) . . . . ?
Cr3B O9B C21B O10B -26(4) . . . . ?
Cr3B O9B C21B C22B 168.2(13) . . . . ?
Cr3B O11B C26B O12B -19(5) . . . . ?
Cr3B O11B C26B C27B 166.4(13) . . . . ?
Cr4B O10B C21B O9B -7(4) . . . . ?
Cr4B O10B C21B C22B 159.4(12) . . . . ?
Cr4B O12B C26B O11B -8(5) . . . . ?
Cr4B O12B C26B C27B 166.2(14) . . . . ?
Cr4B O13B C31B O14B 17(4) . . . . ?
Cr4B O13B C31B C32B -162.1(15) . . . . ?
Cr4B O15B C36B O16B 10(4) . . . . ?
Cr4B O15B C36B C37B -178.0(16) . . . . ?
Cr5B O14B C31B O13B 18(4) . . . . ?
Cr5B O14B C31B C32B -163.2(12) . . . . ?
Cr5B O16B C36B O15B 25(3) . . . . ?
Cr5B O16B C36B C37B -146.8(14) . . . . ?
Cr5B O17B C41B O18B 11(4) . . . . ?
Cr5B O17B C41B C42B -167.6(16) . . . . ?
Cr5B O19B C46B O20B -1(4) . . . . ?
Cr5B O19B C46B C47B -169.7(14) . . . . ?
Cr6B O18B C41B O17B 3(4) . . . . ?
Cr6B O18B C41B C42B -178.2(15) . . . . ?
Cr6B O20B C46B O19B 16(5) . . . . ?
Cr6B O20B C46B C47B -175(2) . . . . ?
Cr6B O21B C51B O22B -34(4) . . . . ?
Cr6B O21B C51B C52B 169.3(17) . . . . ?
Cr6B O23B C56B O24B -14(5) . . . . ?
Cr6B O23B C56B C57B 168.5(19) . . . . ?
Cr7B O22B C51B O21B 3(5) . . . . ?
Cr7B O22B C51B C52B 160(2) . . . . ?
Cr7B O24B C56B O23B -8(5) . . . . ?
Cr7B O24B C56B C57B 169(2) . . . . ?
Cr7B O25B C61B O26B -11(6) . . . . ?
Cr7B O25B C61B C62B -172(3) . . . . ?
Cr7B O27B C66B O28B 26(4) . . . . ?
Cr7B O27B C66B C67B -142.5(18) . . . . ?
Cr8B O26B C61B O25B 29(5) . . . . ?
Cr8B O26B C61B C62B -171.6(15) . . . . ?
Cr8B O28B C66B O27B -7(4) . . . . ?
Cr8B O28B C66B C67B 160.8(19) . . . . ?
Cr8B O29B C71B O30B -31(4) . . . . ?
Cr8B O29B C71B C72B 158.9(14) . . . . ?
Cr8B O31B C76B O32B -28(4) . . . . ?
Cr8B O31B C76B C77B 150.8(14) . . . . ?
F2B Cr2B F1B Cr1B -129.9(9) . . . . ?
F2B Cr3B O11B C26B -89(3) . . . . ?
F3B Cr3B O11B C26B 1(3) . . . . ?
F3B Cr4B F4B Cr5B -126.2(8) . . . . ?
F5B Cr6B O23B C56B 126(3) . . . . ?
F6B Cr6B O23B C56B 40(3) . . . . ?
F7B Cr7B O25B C61B 16(4) . . . . ?
O1B C1B C2B C3B 16.4(19) . . . . ?
O1B C1B C2B C4B -101.3(16) . . . . ?
O1B C1B C2B C5B 141.7(16) . . . . ?
O2B Cr2B F1B Cr1B 52.4(10) . . . . ?
O2B C1B C2B C3B -168.3(15) . . . . ?
O2B C1B C2B C4B 73.9(17) . . . . ?
O2B C1B C2B C5B -43(2) . . . . ?
O3B C6B C7B C8B -43(2) . . . . ?
O3B C6B C7B C9B 76.4(19) . . . . ?
O3B C6B C7B C10B -168.0(17) . . . . ?
O4B Cr2B F1B Cr1B -39.3(10) . . . . ?
O4B C6B C7B C8B 141.2(18) . . . . ?
O4B C6B C7B C9B -99.7(19) . . . . ?
O4B C6B C7B C10B 16(2) . . . . ?
O5B C11B C12B C13B -45(3) . . . . ?
O5B C11B C12B C14B -168(3) . . . . ?
O5B C11B C12B C15B 77(3) . . . . ?
O6B Cr3B O11B C26B 180(3) . . . . ?
O6B C11B C12B C13B 158(3) . . . . ?
O6B C11B C12B C14B 35(3) . . . . ?
O6B C11B C12B C15B -79(3) . . . . ?
O7B Cr2B F1B Cr1B 138.1(10) . . . . ?
O7B C16B C17B C18B 11(3) . . . . ?
O7B C16B C17B C19B -107(3) . . . . ?
O7B C16B C17B C20B 135(3) . . . . ?
O8B C16B C17B C18B -171(2) . . . . ?
O8B C16B C17B C19B 71(3) . . . . ?
O8B C16B C17B C20B -47(3) . . . . ?
O9B Cr3B O11B C26B 91(3) . . . . ?
O9B C21B C22B C23B 27(3) . . . . ?
O9B C21B C22B C24B -97(2) . . . . ?
O9B C21B C22B C25B 149(2) . . . . ?
O10B C21B C22B C23B -141(2) . . . . ?
O10B C21B C22B C24B 95(2) . . . . ?
O10B C21B C22B C25B -20(2) . . . . ?
O11B C26B C27B C28B 72(3) . . . . ?
O11B C26B C27B C29B -49(3) . . . . ?
O11B C26B C27B C30B -165(3) . . . . ?
O12B Cr4B F4B Cr5B 145.5(8) . . . . ?
O12B C26B C27B C28B -103(3) . . . . ?
O12B C26B C27B C29B 136(3) . . . . ?
O12B C26B C27B C30B 20(3) . . . . ?
O13B Cr4B F4B Cr5B 54.9(9) . . . . ?
O13B C31B C32B C33B -71(3) . . . . ?
O13B C31B C32B C34B 50(3) . . . . ?
O13B C31B C32B C35B 172(2) . . . . ?
O14B C31B C32B C33B 110(2) . . . . ?
O14B C31B C32B C34B -129(2) . . . . ?
O14B C31B C32B C35B -7(3) . . . . ?
O15B Cr4B F4B Cr5B -36.5(9) . . . . ?
O15B C36B C37B C38B 44(2) . . . . ?
O15B C36B C37B C39B -74(2) . . . . ?
O15B C36B C37B C40B 168(2) . . . . ?
O16B C36B C37B C38B -143(2) . . . . ?
O16B C36B C37B C39B 98(2) . . . . ?
O16B C36B C37B C40B -19(2) . . . . ?
O17B C41B C42B C43B 47(3) . . . . ?
O17B C41B C42B C44B -75(2) . . . . ?
O17B C41B C42B C45B 167(2) . . . . ?
O18B Cr6B O23B C56B -142(3) . . . . ?
O18B C41B C42B C43B -132(2) . . . . ?
O18B C41B C42B C44B 107(2) . . . . ?
O18B C41B C42B C45B -11(3) . . . . ?
O19B C46B C47B C48B -39(3) . . . . ?
O19B C46B C47B C49B 79(3) . . . . ?
O19B C46B C47B C50B -161(2) . . . . ?
O20B C46B C47B C48B 152(3) . . . . ?
O20B C46B C47B C49B -91(3) . . . . ?
O20B C46B C47B C50B 29(3) . . . . ?
O21B Cr6B O23B C56B -57(3) . . . . ?
O21B C51B C52B C53B -49(3) . . . . ?
O21B C51B C52B C54B 70(3) . . . . ?
O21B C51B C52B C55B -168(2) . . . . ?
O22B Cr7B O25B C61B -166(4) . . . . ?
O22B C51B C52B C53B 152(3) . . . . ?
O22B C51B C52B C54B -89(3) . . . . ?
O22B C51B C52B C55B 33(3) . . . . ?
O23B C56B C57B C58B 116(3) . . . . ?
O23B C56B C57B C59B -126(3) . . . . ?
O23B C56B C57B C60B -5(3) . . . . ?
O24B Cr7B O25B C61B 106(4) . . . . ?
O24B C56B C57B C58B -61(3) . . . . ?
O24B C56B C57B C59B 57(3) . . . . ?
O24B C56B C57B C60B 177(2) . . . . ?
O25B C61B C62B C63B -150(3) . . . . ?
O25B C61B C62B C64B 90(3) . . . . ?
O25B C61B C62B C65B -26(3) . . . . ?
O26B C61B C62B C63B 48(3) . . . . ?
O26B C61B C62B C64B -72(3) . . . . ?
O26B C61B C62B C65B 173(3) . . . . ?
O27B Cr7B O25B C61B -75(4) . . . . ?
O27B C66B C67B C68B 89(2) . . . . ?
O27B C66B C67B C69B -154(2) . . . . ?
O27B C66B C67B C70B -31(3) . . . . ?
O28B C66B C67B C68B -80(2) . . . . ?
O28B C66B C67B C69B 37(3) . . . . ?
O28B C66B C67B C70B 160(2) . . . . ?
O29B C71B C72B C73B -155(2) . . . . ?
O29B C71B C72B C74B -35(3) . . . . ?
O29B C71B C72B C75B 84(3) . . . . ?
O30B C71B C72B C73B 33(2) . . . . ?
O30B C71B C72B C74B 154(2) . . . . ?
O30B C71B C72B C75B -88(2) . . . . ?
O31B C76B C77B C78B -89(2) . . . . ?
O31B C76B C77B C79B 32(3) . . . . ?
O31B C76B C77B C80B 153(2) . . . . ?
O32B C76B C77B C78B 91(2) . . . . ?
O32B C76B C77B C79B -149(2) . . . . ?
O32B C76B C77B C80B -27(3) . . . . ?
Cr1C O1C C1C O2C -3(2) . . . . ?
Cr1C O1C C1C C2C 179.7(9) . . . . ?
Cr1C O3C C6C O4C 3(2) . . . . ?
Cr1C O3C C6C C7C -172.9(7) . . . . ?
Cr1C O30C C71C O29C 0(3) . . . . ?
Cr1C O30C C71C C72C -178.6(10) . . . . ?
Cr1C O32C C76C O31C 16.3(19) . . . . ?
Cr1C O32C C76C C77C -157.8(7) . . . . ?
Cr2C O2C C1C O1C 0(2) . . . . ?
Cr2C O2C C1C C2C 177.5(8) . . . . ?
Cr2C O4C C6C O3C -5(2) . . . . ?
Cr2C O4C C6C C7C 171.2(7) . . . . ?
Cr2C O5C C11C O6C -20(2) . . . . ?
Cr2C O5C C11C C12C 158.9(9) . . . . ?
Cr2C O7C C16C O8C -14.3(16) . . . . ?
Cr2C O7C C16C C17C 168.1(7) . . . . ?
Cr3C O6C C11C O5C -7(2) . . . . ?
Cr3C O6C C11C C12C 174.5(10) . . . . ?
Cr3C O8C C16C O7C -9.8(17) . . . . ?
Cr3C O8C C16C C17C 167.8(7) . . . . ?
Cr3C O9C C21C O10C -2(6) . . . . ?
Cr3C O9C C21C C22C -158.8(14) . . . . ?
Cr3C O9C C21F O10C 20(5) . . . . ?
Cr3C O9C C21F C22F -171.0(13) . . . . ?
Cr3C O11C C26C O12C 6(2) . . . . ?
Cr3C O11C C26C C27C -169.1(9) . . . . ?
Cr4C O10C C21C O9C 18(6) . . . . ?
Cr4C O10C C21C C22C 173.7(13) . . . . ?
Cr4C O10C C21F O9C -4(5) . . . . ?
Cr4C O10C C21F C22F -174.1(12) . . . . ?
Cr4C O12C C26C O11C 11(3) . . . . ?
Cr4C O12C C26C C27C -173.8(9) . . . . ?
Cr4C O13C C31C O14C 8.6(18) . . . . ?
Cr4C O13C C31C C32C -170.8(8) . . . . ?
Cr4C O15C C36C O16C -4.3(18) . . . . ?
Cr4C O15C C36C C37C 166.1(7) . . . . ?
Cr5C O14C C31C O13C 7.0(19) . . . . ?
Cr5C O14C C31C C32C -173.7(7) . . . . ?
Cr5C O16C C36C O15C 19.9(17) . . . . ?
Cr5C O16C C36C C37C -150.6(7) . . . . ?
Cr5C O17C C41C O18C 2(2) . . . . ?
Cr5C O17C C41C C42C -176.7(9) . . . . ?
Cr5C O19C C46C O20C 14.2(16) . . . . ?
Cr5C O19C C46C C47C -164.7(6) . . . . ?
Cr6C O18C C41C O17C -4(2) . . . . ?
Cr6C O18C C41C C42C 175.2(8) . . . . ?
Cr6C O20C C46C O19C -16.3(16) . . . . ?
Cr6C O20C C46C C47C 162.5(6) . . . . ?
Cr6C O21C C51C O22C -13(2) . . . . ?
Cr6C O21C C51C C52C 168.0(7) . . . . ?
Cr6C O23C C56C O24C -17.5(14) . . . . ?
Cr6C O23C C56C C57C 158.8(7) . . . . ?
Cr7C O22C C51C O21C -15.3(19) . . . . ?
Cr7C O22C C51C C52C 163.2(8) . . . . ?
Cr7C O24C C56C O23C -6.5(17) . . . . ?
Cr7C O24C C56C C57C 177.3(7) . . . . ?
Cr7C O25C C61C O26C 20(2) . . . . ?
Cr7C O25C C61C C62C -163.2(9) . . . . ?
Cr7C O27C C66C O28C 17.9(16) . . . . ?
Cr7C O27C C66C C67C -155.4(7) . . . . ?
Cr8C O26C C61C O25C 6(2) . . . . ?
Cr8C O26C C61C C62C -171.3(9) . . . . ?
Cr8C O28C C66C O27C 3(2) . . . . ?
Cr8C O28C C66C C67C 176.3(8) . . . . ?
Cr8C O29C C71C O30C 2(3) . . . . ?
Cr8C O29C C71C C72C -179.6(10) . . . . ?
Cr8C O31C C76C O32C -17.4(19) . . . . ?
Cr8C O31C C76C C77C 156.7(8) . . . . ?
F1C Cr2C O4C C6C 22.8(11) . . . . ?
F2C Cr2C O4C C6C 113.2(11) . . . . ?
F3C Cr4C O15C C36C 104.4(10) . . . . ?
F4C Cr4C O13C C31C -32.6(11) . . . . ?
F4C Cr4C O15C C36C 15.1(11) . . . . ?
F6C Cr7C O24C C56C -5.7(10) . . . . ?
F7C Cr7C O24C C56C -93.4(10) . . . . ?
F7C Cr8C O31C C76C 120.1(11) . . . . ?
F8C Cr8C O31C C76C 30.1(11) . . . . ?
O1C C1C C2C C3C -3.7(18) . . . . ?
O1C C1C C2C C4C 113.7(15) . . . . ?
O1C C1C C2C C5C -132.6(14) . . . . ?
O2C Cr2C O4C C6C -67.6(11) . . . . ?
O2C C1C C2C C3C 178.4(13) . . . . ?
O2C C1C C2C C4C -64.2(16) . . . . ?
O2C C1C C2C C5C 49.5(15) . . . . ?
O3C C6C C7C C8C -158.3(13) . . . . ?
O3C C6C C7C C9C 82.8(15) . . . . ?
O3C C6C C7C C10C -40.8(16) . . . . ?
O4C C6C C7C C8C 25.2(16) . . . . ?
O4C C6C C7C C9C -93.8(14) . . . . ?
O4C C6C C7C C10C 142.6(13) . . . . ?
O5C Cr2C O4C C6C -155.2(11) . . . . ?
O5C C11C C12C C13C -15.3(18) . . . . ?
O5C C11C C12C C14C -132.2(14) . . . . ?
O5C C11C C12C C15C 111.6(15) . . . . ?
O6C C11C C12C C13C 163.4(13) . . . . ?
O6C C11C C12C C14C 46.5(17) . . . . ?
O6C C11C C12C C15C -69.7(16) . . . . ?
O7C C16C C17C C18C -2.4(15) . . . . ?
O7C C16C C17C C19C -122.0(13) . . . . ?
O7C C16C C17C C20C 117.3(12) . . . . ?
O8C C16C C17C C18C 179.9(11) . . . . ?
O8C C16C C17C C19C 60.2(15) . . . . ?
O8C C16C C17C C20C -60.5(14) . . . . ?
O9C C21C C22C C23C -43(4) . . . . ?
O9C C21C C22C C24C -163(3) . . . . ?
O9C C21C C22C C25C 78(3) . . . . ?
O9C C21F C22F C23F 26(4) . . . . ?
O9C C21F C22F C24F -95(3) . . . . ?
O9C C21F C22F C25F 149(3) . . . . ?
O10C Cr4C O13C C31C 147.4(11) . . . . ?
O10C Cr4C O15C C36C -164.7(11) . . . . ?
O10C C21C C22C C23C 160(4) . . . . ?
O10C C21C C22C C24C 40(4) . . . . ?
O10C C21C C22C C25C -79(4) . . . . ?
O10C C21F C22F C23F -164(3) . . . . ?
O10C C21F C22F C24F 75(3) . . . . ?
O10C C21F C22F C25F -41(3) . . . . ?
O11C C26C C27C C28C -11.6(19) . . . . ?
O11C C26C C27C C29C 106.9(17) . . . . ?
O11C C26C C27C C30C -136.1(15) . . . . ?
O12C Cr4C O13C C31C -122.5(11) . . . . ?
O12C C26C C27C C28C 172.8(15) . . . . ?
O12C C26C C27C C29C -68.7(19) . . . . ?
O12C C26C C27C C30C 48.3(18) . . . . ?
O13C Cr4C O15C C36C -77.2(11) . . . . ?
O13C C31C C32C C33C 72.3(14) . . . . ?
O13C C31C C32C C34C -41.8(13) . . . . ?
O13C C31C C32C C35C -162.3(11) . . . . ?
O14C C31C C32C C33C -107.1(13) . . . . ?
O14C C31C C32C C34C 138.9(12) . . . . ?
O14C C31C C32C C35C 18.4(15) . . . . ?
O15C Cr4C O13C C31C 60.8(11) . . . . ?
O15C C36C C37C C38C 31.6(16) . . . . ?
O15C C36C C37C C39C -84.8(14) . . . . ?
O15C C36C C37C C40C 162.7(13) . . . . ?
O16C C36C C37C C38C -157.0(12) . . . . ?
O16C C36C C37C C39C 86.6(14) . . . . ?
O16C C36C C37C C40C -26.0(15) . . . . ?
O17C C41C C42C C43C 8.0(19) . . . . ?
O17C C41C C42C C44C -115.2(15) . . . . ?
O17C C41C C42C C45C 131.5(15) . . . . ?
O18C C41C C42C C43C -171.1(14) . . . . ?
O18C C41C C42C C44C 65.6(17) . . . . ?
O18C C41C C42C C45C -47.7(17) . . . . ?
O19C C46C C47C C48C -49.4(12) . . . . ?
O19C C46C C47C C49C 69.2(11) . . . . ?
O19C C46C C47C C50C -170.3(10) . . . . ?
O20C C46C C47C C48C 131.6(11) . . . . ?
O20C C46C C47C C49C -109.7(10) . . . . ?
O20C C46C C47C C50C 10.8(13) . . . . ?
O21C C51C C52C C53C -5.9(16) . . . . ?
O21C C51C C52C C54C -125.1(13) . . . . ?
O21C C51C C52C C55C 113.3(14) . . . . ?
O22C Cr7C O24C C56C 86.2(10) . . . . ?
O22C C51C C52C C53C 175.5(11) . . . . ?
O22C C51C C52C C54C 56.2(14) . . . . ?
O22C C51C C52C C55C -65.3(15) . . . . ?
O23C C56C C57C C58C 7.0(15) . . . . ?
O23C C56C C57C C59C -109.8(12) . . . . ?
O23C C56C C57C C60C 131.2(11) . . . . ?
O24C C56C C57C C58C -176.4(11) . . . . ?
O24C C56C C57C C59C 66.8(13) . . . . ?
O24C C56C C57C C60C -52.2(14) . . . . ?
O25C Cr7C O24C C56C 174.2(10) . . . . ?
O25C C61C C62C C63C 129.1(16) . . . . ?
O25C C61C C62C C64C 13.2(19) . . . . ?
O25C C61C C62C C65C -106.2(16) . . . . ?
O26C Cr8C O31C C76C -149.6(11) . . . . ?
O26C C61C C62C C63C -53.7(18) . . . . ?
O26C C61C C62C C64C -169.6(15) . . . . ?
O26C C61C C62C C65C 71.1(18) . . . . ?
O27C C66C C67C C68C -6.4(15) . . . . ?
O27C C66C C67C C69C -129.3(11) . . . . ?
O27C C66C C67C C70C 111.7(11) . . . . ?
O28C C66C C67C C68C 179.7(10) . . . . ?
O28C C66C C67C C69C 56.9(13) . . . . ?
O28C C66C C67C C70C -62.1(13) . . . . ?
O29C Cr8C O31C C76C -60.9(11) . . . . ?
O29C C71C C72C C73C 24(2) . . . . ?
O29C C71C C72C C74C -92.1(18) . . . . ?
O29C C71C C72C C75C 153.8(15) . . . . ?
O30C C71C C72C C73C -157.7(16) . . . . ?
O30C C71C C72C C74C 86.6(17) . . . . ?
O30C C71C C72C C75C -28(2) . . . . ?
O31C C76C C77C C78C 54.2(14) . . . . ?
O31C C76C C77C C79C -66.3(14) . . . . ?
O31C C76C C77C C80C 176.4(10) . . . . ?
O32C C76C C77C C78C -131.4(12) . . . . ?
O32C C76C C77C C79C 108.1(13) . . . . ?
O32C C76C C77C C80C -9.2(16) . . . . ?
Ni1D N101 C101 C102 -176.4(10) . . . . ?
Ni1D N101 C105 C104 173.0(8) . . . . ?
Ni1D O21D C30D N4D -41.7(11) 2_666 . . . ?
Ni1D O21D C30D C31D 138.5(7) 2_666 . . . ?
Ni1D O2D C1D O1D -177.8(6) . . . . ?
Ni1D O2D C1D C2D 7.4(16) . . . . ?
Ni1D O3D C3D O4D -6.9(17) . . . . ?
Ni1D O3D C3D C4D 171.5(8) . . . . ?
Ni1D O23D C35D O22D 6.7(10) 2_666 . . . ?
Ni1D O23D C35D C36D -176.0(5) 2_666 . . . ?
Ni2D O10D C9D N1D 162.3(5) . . . . ?
Ni2D O10D C9D C10D -16.7(12) . . . . ?
Ni2D O4D C3D O3D 4.5(17) . . . . ?
Ni2D O4D C3D C4D -174.0(8) . . . . ?
Ni2D O6D C5D O7D -29(4) . . . . ?
Ni2D O6D C5D C6D 162(2) . . . . ?
Ni2D O8D C7D O9D -5.1(11) . . . . ?
Ni2D O8D C7D C8D 174.9(5) . . . . ?
Ni2D O23D C35D O22D 143.0(6) 2_666 . . . ?
Ni2D O23D C35D C36D -39.8(10) 2_666 . . . ?
Ni2D O1F C1F N1F -7.9(14) . . . . ?
Ni2D O1F C1F C2F 171.3(14) . . . . ?
O10D C9D C10D C11D -179.5(10) . . . . ?
N1D C9D C10D C11D 1.5(16) . . . . ?
C9D N1D C13D Cl1D 179.0(8) . . . . ?
C9D N1D C13D C12D 4(2) . . . . ?
C9D C10D C11D C12D -3(2) . . . . ?
C10D C11D C12D C13D 5(3) . . . . ?
C11D C12D C13D Cl1D 179.7(12) . . . . ?
C11D C12D C13D N1D -6(3) . . . . ?
C13D N1D C9D O10D 179.1(9) . . . . ?
C13D N1D C9D C10D -1.9(14) . . . . ?
O17D C23D C24D C25D -161.4(13) . . . . ?
N2D C23D C24D C25D 16(2) . . . . ?
C23D N2D C27D Cl2D -176.1(9) . . . . ?
C23D N2D C27D C26D 10(2) . . . . ?
C23D C24D C25D C26D -7(3) . . . . ?
C24D C25D C26D C27D 1(3) . . . . ?
C25D C26D C27D Cl2D -175.8(14) . . . . ?
C25D C26D C27D N2D -2(3) . . . . ?
C27D N2D C23D O17D 160.7(11) . . . . ?
C27D N2D C23D C24D -16.4(17) . . . . ?
O14D C16D C17D C18D -177.0(8) . . . . ?
N3D C16D C17D C18D 2.6(13) . . . . ?
C16D N3D C20D Cl3D -178.5(6) . . . . ?
C16D N3D C20D C19D -0.1(17) . . . . ?
C16D C17D C18D C19D -2.8(18) . . . . ?
C17D C18D C19D C20D 2(2) . . . . ?
C18D C19D C20D Cl3D 178.3(10) . . . . ?
C18D C19D C20D N3D 0(2) . . . . ?
C20D N3D C16D O14D 178.4(8) . . . . ?
C20D N3D C16D C17D -1.2(12) . . . . ?
O21D C30D C31D C32D 175.8(10) . . . . ?
N4D C30D C31D C32D -4.0(16) . . . . ?
C30D N4D C34D Cl4D 175.3(7) . . . . ?
C30D N4D C34D C33D -6.7(19) . . . . ?
C30D C31D C32D C33D -5(2) . . . . ?
C31D C32D C33D C34D 7(2) . . . . ?
C32D C33D C34D Cl4D 176.3(10) . . . . ?
C32D C33D C34D N4D -2(2) . . . . ?
C34D N4D C30D O21D -170.4(9) . . . . ?
C34D N4D C30D C31D 9.4(14) . . . . ?
Cr1E O1E C1E O2E 16(4) . . . . ?
Cr1E O1E C1E C2E -149.2(16) . . . . ?
Cr1E O3E C6E O4E 33(3) . . . . ?
Cr1E O3E C6E C7E -141.3(15) . . . . ?
Cr1E O30E C71E O29E 11(5) . . . . ?
Cr1E O30E C71E C72E -160.1(15) . . . . ?
Cr1E O32E C76E O31E 8(5) . . . . ?
Cr1E O32E C76E C77E -153(2) . . . . ?
Cr2E O2E C1E O1E 12(4) . . . . ?
Cr2E O2E C1E C2E 177.1(14) . . . . ?
Cr2E O4E C6E O3E -2(4) . . . . ?
Cr2E O4E C6E C7E 172.2(13) . . . . ?
Cr2E O5E C11E O6E -23(4) . . . . ?
Cr2E O5E C11E C12E 159.4(15) . . . . ?
Cr2E O7E C16E O8E -27(5) . . . . ?
Cr2E O7E C16E C17E 146(2) . . . . ?
Cr3E O6E C11E O5E 2(5) . . . . ?
Cr3E O6E C11E C12E 179(2) . . . . ?
Cr3E O8E C16E O7E 8(6) . . . . ?
Cr3E O8E C16E C17E -166(2) . . . . ?
Cr3E O9E C21E O10E -7(4) . . . . ?
Cr3E O9E C21E C22E 167.0(16) . . . . ?
Cr3E O11E C26E O12E -18(4) . . . . ?
Cr3E O11E C26E C27E 163.2(16) . . . . ?
Cr4E O10E C21E O9E -20(4) . . . . ?
Cr4E O10E C21E C22E 166.1(16) . . . . ?
Cr4E O12E C26E O11E -8(4) . . . . ?
Cr4E O12E C26E C27E 171.5(17) . . . . ?
Cr4E O13E C31E O14E 6(5) . . . . ?
Cr4E O13E C31E C32E -169.3(16) . . . . ?
Cr4E O15E C36E O16E 1(5) . . . . ?
Cr4E O15E C36E C37E -178.1(15) . . . . ?
Cr5E O14E C31E O13E 26(5) . . . . ?
Cr5E O14E C31E C32E -158.7(17) . . . . ?
Cr5E O16E C36E O15E 25(5) . . . . ?
Cr5E O16E C36E C37E -155.7(17) . . . . ?
Cr5E O17E C41E O18E 29(6) . . . . ?
Cr5E O17E C41E C42E -166.6(17) . . . . ?
Cr5E O19E C46E O20E 30(5) . . . . ?
Cr5E O19E C46E C47E -159.5(17) . . . . ?
Cr6E O18E C41E O17E -3(6) . . . . ?
Cr6E O18E C41E C42E -168.0(19) . . . . ?
Cr6E O20E C46E O19E -4(6) . . . . ?
Cr6E O20E C46E C47E -175(3) . . . . ?
Cr6E O21E C51E O22E -1(6) . . . . ?
Cr6E O21E C51E C52E 166(2) . . . . ?
Cr6E O23E C56E O24E -20(6) . . . . ?
Cr6E O23E C56E C57E 157(2) . . . . ?
Cr7E O22E C51E O21E -32(6) . . . . ?
Cr7E O22E C51E C52E 161(2) . . . . ?
Cr7E O24E C56E O23E -19(7) . . . . ?
Cr7E O24E C56E C57E 163(2) . . . . ?
Cr7E O25E C61E O26E 41(6) . . . . ?
Cr7E O25E C61E C62E -159(3) . . . . ?
Cr7E O27E C66E O28E 33(6) . . . . ?
Cr7E O27E C66E C67E -149(3) . . . . ?
Cr8E O26E C61E O25E -53(5) . . . . ?
Cr8E O26E C61E C62E 146.8(19) . . . . ?
Cr8E O28E C66E O27E -39(5) . . . . ?
Cr8E O28E C66E C67E 143(2) . . . . ?
Cr8E O29E C71E O30E 19(5) . . . . ?
Cr8E O29E C71E C72E -169.9(17) . . . . ?
Cr8E O31E C76E O32E 13(5) . . . . ?
Cr8E O31E C76E C77E 175(2) . . . . ?
F2E Cr2E F1E Cr1E -126.4(9) . . . . ?
F6E Cr7E O22E C51E 54(3) . . . . ?
F6E Cr7E O27E C66E -119(4) . . . . ?
F7E Cr7E O27E C66E -31(4) . . . . ?
F7E Cr8E O26E C61E 13(3) . . . . ?
F7E Cr8E O31E C76E 90(3) . . . . ?
F8E Cr1E O30E C71E 2(3) . . . . ?
F8E Cr8E O31E C76E 4(3) . . . . ?
O1E Cr1E O30E C71E -174(3) . . . . ?
O1E C1E C2E C3E -20(3) . . . . ?
O1E C1E C2E C4E -139(2) . . . . ?
O1E C1E C2E C5E 104(2) . . . . ?
O2E Cr2E F1E Cr1E 54.3(10) . . . . ?
O2E C1E C2E C3E 174(2) . . . . ?
O2E C1E C2E C4E 55(3) . . . . ?
O2E C1E C2E C5E -62(3) . . . . ?
O3E Cr1E O30E C71E 92(3) . . . . ?
O3E C6E C7E C8E -44(2) . . . . ?
O3E C6E C7E C9E 77(2) . . . . ?
O3E C6E C7E C10E -166(2) . . . . ?
O4E Cr2E F1E Cr1E -38.7(10) . . . . ?
O4E C6E C7E C8E 141(2) . . . . ?
O4E C6E C7E C9E -98(2) . . . . ?
O4E C6E C7E C10E 19(3) . . . . ?
O5E C11E C12E C13E 7(3) . . . . ?
O5E C11E C12E C14E -112(3) . . . . ?
O5E C11E C12E C15E 132(3) . . . . ?
O6E C11E C12E C13E -171(3) . . . . ?
O6E C11E C12E C14E 70(3) . . . . ?
O6E C11E C12E C15E -46(3) . . . . ?
O7E Cr2E F1E Cr1E 140.5(10) . . . . ?
O7E C16E C17E C18E 11(3) . . . . ?
O7E C16E C17E C19E -108(3) . . . . ?
O7E C16E C17E C20E 133(3) . . . . ?
O8E C16E C17E C18E -175(3) . . . . ?
O8E C16E C17E C19E 66(3) . . . . ?
O8E C16E C17E C20E -53(3) . . . . ?
O9E C21E C22E C23E 29(3) . . . . ?
O9E C21E C22E C24E -85(3) . . . . ?
O9E C21E C22E C25E 160(3) . . . . ?
O10E C21E C22E C23E -156(3) . . . . ?
O10E C21E C22E C24E 89(3) . . . . ?
O10E C21E C22E C25E -26(3) . . . . ?
O11E C26E C27E C28E 56(3) . . . . ?
O11E C26E C27E C29E -60(3) . . . . ?
O11E C26E C27E C30E -178(2) . . . . ?
O12E C26E C27E C28E -123(3) . . . . ?
O12E C26E C27E C29E 121(2) . . . . ?
O12E C26E C27E C30E 3(3) . . . . ?
O13E C31E C32E C33E -63(3) . . . . ?
O13E C31E C32E C34E 50(3) . . . . ?
O13E C31E C32E C35E 174(3) . . . . ?
O14E C31E C32E C33E 122(3) . . . . ?
O14E C31E C32E C34E -126(3) . . . . ?
O14E C31E C32E C35E -2(4) . . . . ?
O15E C36E C37E C38E 49(3) . . . . ?
O15E C36E C37E C39E -67(3) . . . . ?
O15E C36E C37E C40E 172(3) . . . . ?
O16E C36E C37E C38E -130(3) . . . . ?
O16E C36E C37E C39E 114(3) . . . . ?
O16E C36E C37E C40E -7(3) . . . . ?
O17E C41E C42E C43E 33(4) . . . . ?
O17E C41E C42E C44E -81(3) . . . . ?
O17E C41E C42E C45E 161(3) . . . . ?
O18E C41E C42E C43E -162(3) . . . . ?
O18E C41E C42E C44E 84(3) . . . . ?
O18E C41E C42E C45E -33(4) . . . . ?
O19E C46E C47E C48E 10(4) . . . . ?
O19E C46E C47E C49E 132(3) . . . . ?
O19E C46E C47E C50E -115(3) . . . . ?
O20E C46E C47E C48E -179(3) . . . . ?
O20E C46E C47E C49E -57(3) . . . . ?
O20E C46E C47E C50E 56(3) . . . . ?
O21E C51E C52E C53E 18(3) . . . . ?
O21E C51E C52E C54E 138(3) . . . . ?
O21E C51E C52E C55E -106(3) . . . . ?
O22E Cr7E O27E C66E 152(4) . . . . ?
O22E C51E C52E C53E -173(3) . . . . ?
O22E C51E C52E C54E -54(4) . . . . ?
O22E C51E C52E C55E 63(4) . . . . ?
O23E C56E C57E C58E 131(4) . . . . ?
O23E C56E C57E C59E -107(4) . . . . ?
O23E C56E C57E C60E 11(4) . . . . ?
O24E Cr7E O22E C51E -39(4) . . . . ?
O24E C56E C57E C58E -51(4) . . . . ?
O24E C56E C57E C59E 71(3) . . . . ?
O24E C56E C57E C60E -171(3) . . . . ?
O25E Cr7E O22E C51E -130(4) . . . . ?
O25E Cr7E O27E C66E 58(4) . . . . ?
O25E C61E C62E C63E 87(4) . . . . ?
O25E C61E C62E C64E -154(3) . . . . ?
O25E C61E C62E C65E -34(4) . . . . ?
O26E Cr8E O31E C76E -170(3) . . . . ?
O26E C61E C62E C63E -112(3) . . . . ?
O26E C61E C62E C64E 7(3) . . . . ?
O26E C61E C62E C65E 127(3) . . . . ?
O27E Cr7E O22E C51E 143(4) . . . . ?
O27E C66E C67E C68E 73(3) . . . . ?
O27E C66E C67E C69E -167(3) . . . . ?
O27E C66E C67E C70E -46(3) . . . . ?
O28E Cr8E O26E C61E 101(3) . . . . ?
O28E C66E C67E C68E -109(3) . . . . ?
O28E C66E C67E C69E 11(4) . . . . ?
O28E C66E C67E C70E 132(3) . . . . ?
O29E Cr8E O26E C61E -178(3) . . . . ?
O29E Cr8E O31E C76E -84(3) . . . . ?
O29E C71E C72E C73E 60(3) . . . . ?
O29E C71E C72E C74E -178(3) . . . . ?
O29E C71E C72E C75E -61(3) . . . . ?
O30E C71E C72E C73E -128(3) . . . . ?
O30E C71E C72E C74E -6(3) . . . . ?
O30E C71E C72E C75E 112(3) . . . . ?
O31E Cr8E O26E C61E -83(3) . . . . ?
O31E C76E C77E C78E -72(3) . . . . ?
O31E C76E C77E C79E 46(3) . . . . ?
O31E C76E C77E C80E 166(3) . . . . ?
O32E Cr1E O30E C71E -91(3) . . . . ?
O32E C76E C77E C78E 91(3) . . . . ?
O32E C76E C77E C79E -151(3) . . . . ?
O32E C76E C77E C80E -31(3) . . . . ?
O1F C1F C2F C3F 174(2) . . . . ?
N1F C1F C2F C3F -7(3) . . . . ?
C1F N1F C5F Cl1F 175.8(15) . . . . ?
C1F N1F C5F C4F -2(4) . . . . ?
C1F C2F C3F C4F 11(4) . . . . ?
C2F C3F C4F C5F -11(5) . . . . ?
C3F C4F C5F Cl1F -172(2) . . . . ?
C3F C4F C5F N1F 6(5) . . . . ?
C5F N1F C1F O1F -178.2(18) . . . . ?
C5F N1F C1F C2F 3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.883 -0.307 7650.1 1708.5 '78 MeCN'
2 0.356 0.846 0.503 560.6 94.6 '4 MeCN'
3 0.478 0.590 0.806 8.8 0.0 ?
4 0.492 0.005 0.090 11.1 0.0 ?
5 0.644 0.154 0.497 560.6 96.0 '4 MeCN'
6 0.508 -0.005 0.910 11.1 0.0 ?
7 0.522 0.410 0.194 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 13.219
_oxdiff_exptl_absorpt_empirical_full_min 0.600
_vrf_PLAT241_lrepw391            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C308 Check 
RESPONSE: ...
;
_vrf_PLAT242_lrepw391            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C115 Check 
RESPONSE: Pivot atoms for the t-butyl moieties of the pivalate groups have 
a low Ueq compared to their neighbours as the neighbours are methyl groups
of the t-butyl moieties and have been modelled with large atomic 
displacement parameters, indicative of statistical disorder of these groups 
within the crystal.
;
_vrf_PLAT341_lrepw391            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01679 Ang.  
RESPONSE: There is a large amount of noise in the residual electron density 
map around the disordered pivalate moieties. This results in a low average 
precision for all C-C bonds. However, the validity of the model is not 
impinged by this low precision.
;
_vrf_THETM01_lrepw391            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystals of the sample are very weakly diffracting. The data were 
truncated to the observavle limit.
;
####################################################################### 
# 
# 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_tb095_c2_col11_0
_audit_block_doi                 10.5517/ccdc.csd.cc2fxq69
_database_code_depnum_ccdc_archive 'CCDC 2261921'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-h8jrr 2023
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'6(C80 H144 Cr7 F8 Ni O32), 1(C234 H234 Cl12 N24 Ni12 O54)'
_chemical_formula_sum            'C714 H1098 Cl12 Cr42 F48 N24 Ni18 O246'
_chemical_formula_weight         18532.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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'
Cl Cl 0.1418 0.1507 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3173 0.5812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0167 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3581 1.0631 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.5330(4)
_cell_length_b                   41.0545(7)
_cell_length_c                   41.2913(9)
_cell_angle_alpha                116.6532(19)
_cell_angle_beta                 97.2999(17)
_cell_angle_gamma                97.6664(16)
_cell_volume                     28668.7(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19612
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      19.3700
_cell_measurement_theta_min      1.4710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9666
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            127301
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        19.342
_diffrn_reflns_theta_max         19.342
_diffrn_reflns_theta_min         1.474
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.10   0.00   0.00   0.00    --   900
  2  ω   -145.00  25.00   0.20    0.10    --   30.00   0.00   0.00  850
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094224000
_diffrn_orient_matrix_UB_12      -0.0185760000
_diffrn_orient_matrix_UB_13      -0.0046508000
_diffrn_orient_matrix_UB_21      0.0177190000
_diffrn_orient_matrix_UB_22      -0.0045835000
_diffrn_orient_matrix_UB_23      -0.0143231000
_diffrn_orient_matrix_UB_31      0.0303760000
_diffrn_orient_matrix_UB_32      0.0018603000
_diffrn_orient_matrix_UB_33      0.0117441000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24953
_reflns_number_total             52206
_reflns_odcompleteness_completeness 92.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.15
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5282
_refine_ls_number_reflns         52206
_refine_ls_number_restraints     33252
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.1416
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3796
_refine_ls_wR_factor_ref         0.4260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{Cr8B, Ni8B}
{Cr5A, Ni5A}
{Ni4, Cr4}
{Cr7A, Ni7A}
{Ni2, Cr2}
{Ni6, Cr6}
{Cr3A, Ni3A}
{Ni1, Cr1}
{Ni1A, Cr1A}
{Ni3, Cr3}
{Ni1B, Cr1B}
{Ni5, Cr5}
{Ni2B, Cr2B}
{Ni7, Cr7}
{Ni8, Cr8}
{Ni3B, Cr3B}
{Cr8A, Ni8A}
{Ni4B, Cr4B}
{Cr6A, Ni6A}
{Ni5B, Cr5B}
{Cr4A, Ni4A}
{Ni6B, Cr6B}
{Cr2A, Ni2A}
{Ni7B, Cr7B}
3. Restrained distances
 C124-C125 = C224-C225 = C324-C325 = C424-C425 = C524-C525 = C624-C625
 1.15 with sigma of 0.02
 C122-C124 = C222-C224 = C322-C324 = C422-C424 = C522-C524 = C622-C624
 2.4 with sigma of 0.02
 C123-C125 = C223-C225 = C323-C325 = C423-C425 = C523-C525 = C623-C625
 2.8 with sigma of 0.02
 C122-C123 = C123-C124 = C222-C223 = C223-C224 = C322-C323 = C323-C324 = C422-
 C423 = C423-C424 = C522-C523 = C523-C524 = C622-C623 = C623-C624
 1.54 with sigma of 0.02
 C109-C112 = C114-C113 = C115-C114 = C209-C212 = C214-C213 = C215-C214 = C309-
 C312 = C314-C313 = C315-C314 = C409-C412 = C414-C413 = C415-C414 = C509-C512 =
 C514-C513 = C515-C514 = C609-C612 = C614-C613 = C615-C614
 1.54 with sigma of 0.02
 N102-C113 = N102-C112 = N202-C213 = N202-C212 = N302-C313 = N302-C312 = N402-
 C413 = N402-C412 = N502-C513 = N502-C512 = N602-C613 = N602-C612
 1.45 with sigma of 0.02
 C30D-C29D = C42D-C41D = C2C-C1C = C16C-C15C = C28D-C27D = C30C-C29C = C14D-
 C13D = C14C-C13C = C16D-C15D = C28C-C27C = C2D-C1D = C42C-C41C
 1.54 with sigma of 0.02
 O3C-C3C = O19D-C36D = O18D-C31D = O4C-C8C = O11D-C17D = O11C-C22C = O12D-C22D
 = O10C-C17C = O5D-C8D = O17C-C31C = O4D-C3D = O18C-C36C
 1.35 with sigma of 0.02
 Ni6D-O19D \\sim Ni6D-O18D \\sim Ni5D-O11D \\sim Ni4D-O11D \\sim Ni4D-O12D
\\sim Ni5D-O12D \\sim Ni3D-
 O4D \\sim Ni2D-O4D \\sim Ni2D-O5D \\sim Ni3D-O5D
 with sigma of 0.02
 Ni6C-O21C \\sim Ni5C-O21C \\sim Ni4C-O14C \\sim Ni3C-O14C \\sim Ni2C-O7C \\sim
Ni1C-O7C
 with sigma of 0.02
 Ni1D-O1D \\sim Ni2D-O2D \\sim Ni1D-O6D \\sim Ni2D-O6D \\sim Ni3D-O7D \\sim
Ni3D-O8D \\sim Ni4D-O9D ~
 Ni3D-O13D \\sim Ni4D-O13D \\sim Ni5D-O14D \\sim Ni5D-O15D \\sim Ni6D-O16D
\\sim Ni5D-O20D \\sim Ni6D-
 O20D
 with sigma of 0.02
 Ni6C-O20C \\sim Ni5C-O19C \\sim Ni5C-O16C \\sim Ni4C-O15C \\sim Ni3C-O15C
\\sim Ni4C-O13C \\sim Ni3C-
 O12C \\sim Ni3C-O9C \\sim Ni2C-O8C \\sim Ni1C-O8C \\sim Ni1C-O5C \\sim
Ni2C-O6C \\sim Ni1C-O2C ~
 Ni6C_$1-O1C \\sim Ni5C_$1-O1C
 with sigma of 0.02
 Ni5C-O18C \\sim Ni4C-O18C \\sim Ni4C-O17C \\sim Ni5C-O17C \\sim Ni3C-O10C
\\sim Ni2C-O10C \\sim Ni3C-
 O11C \\sim Ni2C-O11C \\sim Ni1C-O4C \\sim Ni6C_$1-O4C \\sim Ni1C-O3C \\sim
Ni6C_$1-O3C
 with sigma of 0.02
 Ni1D-O3D \\sim Ni2D-O3D \\sim Ni3D-O10D \\sim Ni4D-O10D \\sim Ni6D-O17D \\sim
Ni5D-O17D
 with sigma of 0.02
 N6D-C36D \\sim N6D-C40D \\sim N1C-C7C \\sim N1C-C3C \\sim N5D-C35D \\sim
N5D-C31D \\sim N2C-C8C \\sim N2C-
 C12C \\sim N3C-C21C \\sim N3C-C17C \\sim N4D-C22D \\sim N4D-C26D \\sim
N5C-C35C \\sim N5C-C31C \\sim N2D-
 C8D \\sim N2D-C12D \\sim N1D-C3D \\sim N1D-C7D \\sim N6C-C36C \\sim N6C-C40C
\\sim N3D-C21D \\sim N3D-C17D
 \\sim N4C-C22C \\sim N4C-C26C
 with sigma of 0.02
 C35D-C34D \\sim C34D-C33D \\sim C33D-C32D \\sim C32D-C31D \\sim C9C-C8C \\sim
C9C-C10C \\sim C11C-
 C10C \\sim C12C-C11C \\sim C37D-C36D \\sim C38D-C37D \\sim C39D-C38D \\sim
C40D-C39D \\sim C7C-C6C ~
 C6C-C5C \\sim C5C-C4C \\sim C4C-C3C \\sim C21D-C20D \\sim C20D-C19D \\sim
C19D-C18D \\sim C18D-C17D ~
 C23C-C22C \\sim C24C-C23C \\sim C25C-C24C \\sim C26C-C25C \\sim C24D-C23D
\\sim C25D-C24D \\sim C26D-
 C25D \\sim C23D-C22D \\sim C21C-C20C \\sim C20C-C19C \\sim C19C-C18C \\sim
C18C-C17C \\sim C7D-C6D ~
 C6D-C5D \\sim C5D-C4D \\sim C4D-C3D \\sim C37C-C36C \\sim C38C-C37C \\sim
C39C-C38C \\sim C40C-C39C ~
 C9D-C8D \\sim C9D-C10D \\sim C11D-C10D \\sim C12D-C11D \\sim C35C-C34C \\sim
C34C-C33C \\sim C33C-C32C
 \\sim C32C-C31C
 with sigma of 0.02
4. Restrained planarity
 C112, C106, C107, C108, C109, C110, C111, C103
 with sigma of 0.01
 C114, O101, C116, C117, C118, C119, C120, C115
 with sigma of 0.01
 C106, N101, C101, C102, C103, C104, C105
 with sigma of 0.01
 O101, C121, O102, C122, C118
 with sigma of 0.01
 C212, C206, C207, C208, C209, C210, C211, C203
 with sigma of 0.01
 C214, O201, C216, C217, C218, C219, C220, C215
 with sigma of 0.01
 C206, N201, C201, C202, C203, C204, C205
 with sigma of 0.01
 O201, C221, O202, C222, C218
 with sigma of 0.01
 C312, C306, C307, C308, C309, C310, C311, C303
 with sigma of 0.01
 C314, O301, C316, C317, C318, C319, C320, C315
 with sigma of 0.01
 C306, N301, C301, C302, C303, C304, C305
 with sigma of 0.01
 O301, C321, O302, C322, C318
 with sigma of 0.01
 C412, C406, C407, C408, C409, C410, C411, C403
 with sigma of 0.01
 C414, O401, C416, C417, C418, C419, C420, C415
 with sigma of 0.01
 C406, N401, C401, C402, C403, C404, C405
 with sigma of 0.01
 O401, C421, O402, C422, C418
 with sigma of 0.01
 C512, C506, C507, C508, C509, C510, C511, C503
 with sigma of 0.01
 C514, O501, C516, C517, C518, C519, C520, C515
 with sigma of 0.01
 C506, N501, C501, C502, C503, C504, C505
 with sigma of 0.01
 O501, C521, O502, C522, C518
 with sigma of 0.01
 C612, C606, C607, C608, C609, C610, C611, C603
 with sigma of 0.01
 C614, O601, C616, C617, C618, C619, C620, C615
 with sigma of 0.01
 C606, N601, C601, C602, C603, C604, C605
 with sigma of 0.01
 O601, C621, O602, C622, C618
 with sigma of 0.01
 C122, C123, C124, C125
 with sigma of 0.1
 C222, C223, C224, C225
 with sigma of 0.1
 C322, C323, C324, C325
 with sigma of 0.1
 C422, C423, C424, C425
 with sigma of 0.1
 C522, C523, C524, C525
 with sigma of 0.1
 C622, C623, C624, C625
 with sigma of 0.1
 with sigma of 0.01
 Cl5C, C35C, N5C, C34C, C31C, C33C, O17C, C32C
 with sigma of 0.1
 Cl1C, C7C, N1C, C6C, C3C, C5C, O3C, C4C
 with sigma of 0.1
 Cl1D, C7D, N1D, C6D, C3D, C5D, O4D, C4D
 with sigma of 0.1
 Cl4D, C26D, N4D, C25D, C22D, C24D, O12D, C23D
 with sigma of 0.1
 Cl3D, C21D, N3D, C20D, C17D, C19D, O11D, C18D
 with sigma of 0.1
 Cl6D, C40D, N6D, C39D, C36D, C38D, O19D, C37D
 with sigma of 0.1
 Cl5D, C35D, N5D, C34D, C31D, C33D, O18D, C32D
 with sigma of 0.1
 Cl4C, C26C, N4C, C25C, C22C, C24C, O11C, C23C
 with sigma of 0.1
 Cl2C, C12C, N2C, C11C, C8C, C10C, O4C, C9C
 with sigma of 0.1
 Cl3C, C21C, N3C, C20C, C17C, C19C, O10C, C18C
 with sigma of 0.1
 Cl6C, C40C, N6C, C39C, C36C, C38C, O18C, C37C
 with sigma of 0.1
 Cl2D, C12D, N2D, C11D, C8D, C10D, O5D, C9D
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N101 \\sim N102 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim
C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim
C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim
C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim N201 \\sim
N202 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim
C207 \\sim C208 \\sim C209 \\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim
C214 \\sim C215 \\sim C216 \\sim C217 \\sim C218 \\sim C219 \\sim C220 \\sim
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim N301 \\sim N302 \\sim
C301 \\sim C302 \\sim C303 \\sim C304 \\sim C305 \\sim C306 \\sim C307 \\sim
C308 \\sim C309 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim C314 \\sim
C315 \\sim C316 \\sim C317 \\sim C318 \\sim C319 \\sim C320 \\sim C321 \\sim
C322 \\sim C323 \\sim C324 \\sim C325 \\sim N401 \\sim N402 \\sim C401 \\sim
C402 \\sim C403 \\sim C404 \\sim C405 \\sim C406 \\sim C407 \\sim C408 \\sim
C409 \\sim C410 \\sim C411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim
C416 \\sim C417 \\sim C418 \\sim C419 \\sim C420 \\sim C421 \\sim C422 \\sim
C423 \\sim C424 \\sim C425 \\sim N501 \\sim N502 \\sim C501 \\sim C502 \\sim
C503 \\sim C504 \\sim C505 \\sim C506 \\sim C507 \\sim C508 \\sim C509 \\sim
C510 \\sim C511 \\sim C512 \\sim C513 \\sim C514 \\sim C515 \\sim C516 \\sim
C517 \\sim C518 \\sim C519 \\sim C520 \\sim C521 \\sim C522 \\sim C523 \\sim
C524 \\sim C525 \\sim N601 \\sim N602 \\sim C601 \\sim C602 \\sim C603 \\sim
C604 \\sim C605 \\sim C606 \\sim C607 \\sim C608 \\sim C609 \\sim C610 \\sim
C611 \\sim C612 \\sim C613 \\sim C614 \\sim C615 \\sim C616 \\sim C617 \\sim
C618 \\sim C619 \\sim C620 \\sim C621 \\sim C622 \\sim C623 \\sim C624 \\sim
C625: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
N5D \\sim Ni1D \\sim O1D \\sim O3D \\sim O6D \\sim C1D \\sim Ni2D \\sim C13D
\\sim O2D \\sim C2D \\sim O4D \\sim O5D \\sim O7D \\sim C14D \\sim Ni3D \\sim
C3D \\sim C8D \\sim O8D \\sim O10D \\sim O13D \\sim N1D \\sim C4D \\sim N2D
\\sim C9D \\sim C15D \\sim Ni4D \\sim C27D \\sim C7D \\sim C5D \\sim C12D \\sim
C10D \\sim O9D \\sim C16D \\sim O11D \\sim O12D \\sim O14D \\sim C28D \\sim
Cl1D \\sim C6D \\sim Cl2D \\sim C11D \\sim Ni5D \\sim C17D \\sim C22D \\sim
O15D \\sim O17D \\sim O20D \\sim N3D \\sim C18D \\sim N4D \\sim C23D \\sim C29D
\\sim Ni6D \\sim C41D \\sim C21D \\sim C19D \\sim C26D \\sim C24D \\sim O16D
\\sim C30D \\sim O18D \\sim O19D \\sim O21D \\sim C42D \\sim Cl3D \\sim C20D
\\sim Cl4D \\sim C25D \\sim C31D \\sim C36D \\sim C32D \\sim N6D \\sim C37D
\\sim C35D \\sim C33D \\sim C40D \\sim C38D \\sim Cl5D \\sim C34D \\sim Cl6D
\\sim C39D \\sim N2C \\sim Ni1C \\sim O3C \\sim O4C \\sim O2C \\sim O5C \\sim
O7C \\sim O8C \\sim C3C \\sim C8C \\sim C1C \\sim C13C \\sim Ni2C \\sim C15C
\\sim N1C \\sim C4C \\sim C9C \\sim O1C \\sim C2C \\sim O6C \\sim C14C \\sim
O10C \\sim O11C \\sim O9C \\sim C16C \\sim C7C \\sim C5C \\sim C12C \\sim C10C
\\sim Ni3C \\sim C17C \\sim C22C \\sim Cl1C \\sim C6C \\sim Cl2C \\sim C11C
\\sim O12C \\sim O14C \\sim O15C \\sim N3C \\sim C18C \\sim N4C \\sim C23C
\\sim C27C \\sim Ni4C \\sim C29C \\sim C21C \\sim C19C \\sim C26C \\sim C24C
\\sim O13C \\sim C28C \\sim O17C \\sim O18C \\sim O16C \\sim C30C \\sim Cl3C
\\sim C20C \\sim Cl4C \\sim C25C \\sim Ni5C \\sim C31C \\sim C36C \\sim O19C
\\sim O21C \\sim N5C \\sim C32C \\sim N6C \\sim C37C \\sim C41C \\sim Ni6C
\\sim C35C \\sim C33C \\sim C40C \\sim C38C \\sim O20C \\sim C42C \\sim Cl5C
\\sim C34C \\sim Cl6C \\sim C39C \\sim N301 \\sim N601 \\sim N201 \\sim N501
\\sim N101 \\sim N401: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(Cr8B) = Uanis(Ni8B)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Ni4) = Uanis(Cr4)
Uanis(Cr7A) = Uanis(Ni7A)
Uanis(Ni2) = Uanis(Cr2)
Uanis(Ni6) = Uanis(Cr6)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Ni1) = Uanis(Cr1)
Uanis(Ni1A) = Uanis(Cr1A)
Uanis(Ni3) = Uanis(Cr3)
Uanis(Ni1B) = Uanis(Cr1B)
Uanis(Ni5) = Uanis(Cr5)
Uanis(Ni2B) = Uanis(Cr2B)
Uanis(Ni7) = Uanis(Cr7)
Uanis(Ni8) = Uanis(Cr8)
Uanis(Ni3B) = Uanis(Cr3B)
Uanis(Cr8A) = Uanis(Ni8A)
Uanis(Ni4B) = Uanis(Cr4B)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Ni5B) = Uanis(Cr5B)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Ni6B) = Uanis(Cr6B)
Uanis(Cr2A) = Uanis(Ni2A)
Uanis(Ni7B) = Uanis(Cr7B)
6. Rigid body (RIGU) restrains
 N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111,
 C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122, C123, C124,
 C125, N201, N202, C201, C202, C203, C204, C205, C206, C207, C208, C209, C210,
 C211, C212, C213, C214, C215, C216, C217, C218, C219, C220, C221, C222, C223,
 C224, C225, N301, N302, C301, C302, C303, C304, C305, C306, C307, C308, C309,
 C310, C311, C312, C313, C314, C315, C316, C317, C318, C319, C320, C321, C322,
 C323, C324, C325, N401, N402, C401, C402, C403, C404, C405, C406, C407, C408,
 C409, C410, C411, C412, C413, C414, C415, C416, C417, C418, C419, C420, C421,
 C422, C423, C424, C425, N501, N502, C501, C502, C503, C504, C505, C506, C507,
 C508, C509, C510, C511, C512, C513, C514, C515, C516, C517, C518, C519, C520,
 C521, C522, C523, C524, C525, N601, N602, C601, C602, C603, C604, C605, C606,
 C607, C608, C609, C610, C611, C612, C613, C614, C615, C616, C617, C618, C619,
 C620, C621, C622, C623, C624, C625
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5D, Ni1D, O1D, O3D, O6D, C1D, Ni2D, C13D, O2D, C2D, O4D, O5D, O7D, C14D,
 Ni3D, C3D, C8D, O8D, O10D, O13D, N1D, C4D, N2D, C9D, C15D, Ni4D, C27D, C7D,
 C5D, C12D, C10D, O9D, C16D, O11D, O12D, O14D, C28D, Cl1D, C6D, Cl2D, C11D,
 Ni5D, C17D, C22D, O15D, O17D, O20D, N3D, C18D, N4D, C23D, C29D, Ni6D, C41D,
 C21D, C19D, C26D, C24D, O16D, C30D, O18D, O19D, O21D, C42D, Cl3D, C20D, Cl4D,
 C25D, C31D, C36D, C32D, N6D, C37D, C35D, C33D, C40D, C38D, Cl5D, C34D, Cl6D,
 C39D, N2C, Ni1C, O3C, O4C, O2C, O5C, O7C, O8C, C3C, C8C, C1C, C13C, Ni2C, C15C,
  N1C, C4C, C9C, O1C, C2C, O6C, C14C, O10C, O11C, O9C, C16C, C7C, C5C, C12C,
 C10C, Ni3C, C17C, C22C, Cl1C, C6C, Cl2C, C11C, O12C, O14C, O15C, N3C, C18C,
 N4C, C23C, C27C, Ni4C, C29C, C21C, C19C, C26C, C24C, O13C, C28C, O17C, O18C,
 O16C, C30C, Cl3C, C20C, Cl4C, C25C, Ni5C, C31C, C36C, O19C, O21C, N5C, C32C,
 N6C, C37C, C41C, Ni6C, C35C, C33C, C40C, C38C, O20C, C42C, Cl5C, C34C, Cl6C,
 C39C, N301, N601, N201, N501, N101, N401
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Same fragment restrains
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O12, C26, C27, C28, C29, C30}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, O6, C11, C12, C13, C14, C15}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C56, C57, C58, C59, C60}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3, O4, C6, C7, C8, C9, C10}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1D, O2D, C1D, C2D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, O8, C16, C17, C18, C19, C20}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C41, C42, C43, C44, C45}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C21, C22, C23, C24, C25}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27A, O28A, C66A, C67A, C68A, C69A, C70A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13, O14, C31, C32, C33, C34, C35}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C6A, C7A, C8A, C9A, C10A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C36, C37, C38, C39, C40}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29, O30, C71, C72, C73, C74, C75}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C36A, C37A, C38A, C39A, C40A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C51, C52, C53, C54, C55}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15D, O16D, C29D, C30D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C61, C62, C63, C64, C65}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C21A, C22A, C23A, C24A, C25A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27, O28, C66, C67, C68, C69, C70}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19C, O20C, C41C, C42C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C76, C77, C78, C79, C80}
{O101, O102, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109,
C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122,
C123, C124, C125} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O501, O502, N501, N502, C501, C502, C503, C504, C505, C506, C507, C508, C509,
C510, C511, C512, C513, C514, C515, C516, C517, C518, C519, C520, C521, C522,
C523, C524, C525}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1A, O2A, C1A, C2A, C3A, C4A, C5A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C51A, C52A, C53A, C54A, C55A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C11A, C12A, C13A, C14A, C15A}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5C, O17C, N5C, C31C, C32C, C33C, C34C, C35C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C16A, C17A, C18A, C19A, C20A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19B, O20B, C46B, C47B, C48B, C49B, C50B}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C26A, C27A, C28A, C29A, C30A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, O2B, C1B, C2B, C3B, C4B, C5B}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C31A, C32A, C33A, C34A, C35A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31B, O32B, C76B, C77B, C78B, C79B, C80B}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C41A, C42A, C43A, C44A, C45A}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5D, O18D, N5D, C31D, C32D, C33D, C34D, C35D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C46A, C47A, C48A, C49A, C50A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13B, O14B, C31B, C32B, C33B, C34B, C35B}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23A, O24A, C56A, C57A, C58A, C59A, C60A}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5C, O6C, C13C, C14C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C61A, C62A, C63A, C64A, C65A}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O12C, O13C, C27C, C28C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C71A, C72A, C73A, C74A, C75A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25B, O26B, C61B, C62B, C63B, C64B, C65B}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C76A, C77A, C78A, C79A, C80A}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl1D, O4D, N1D, C3D, C4D, C5D, C6D, C7D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3B, O4B, C6B, C7B, C8B, C9B, C10B}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl3D, O11D, N3D, C17D, C18D, C19D, C20D, C21D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5B, O6B, C11B, C12B, C13B, C14B, C15B}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl2C, O4C, N2C, C8C, C9C, C10C, C11C, C12C}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O20D, O21D, C41D, C42D}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8D, O9D, C15D, C16D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11B, O12B, C26B, C27B, C28B, C29B, C30B}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl6C, O18C, N6C, C36C, C37C, C38C, C39C, C40C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15B, O16B, C36B, C37B, C38B, C39B, C40B}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8C, O9C, C15C, C16C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17B, O18B, C41B, C42B, C43B, C44B, C45B}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15C, O16C, C29C, C30C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21B, O22B, C51B, C52B, C53B, C54B, C55B}
{O101, O102, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109,
C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122,
C123, C124, C125} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O401, O402, N401, N402, C401, C402, C403, C404, C405, C406, C407, C408, C409,
C410, C411, C412, C413, C414, C415, C416, C417, C418, C419, C420, C421, C422,
C423, C424, C425}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23B, O24B, C56B, C57B, C58B, C59B, C60B}
{O101, O102, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109,
C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122,
C123, C124, C125} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O601, O602, N601, N602, C601, C602, C603, C604, C605, C606, C607, C608, C609,
C610, C611, C612, C613, C614, C615, C616, C617, C618, C619, C620, C621, C622,
C623, C624, C625}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27B, O28B, C66B, C67B, C68B, C69B, C70B}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl2D, O5D, N2D, C8D, C9D, C10D, C11D, C12D}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29B, O30B, C71B, C72B, C73B, C74B, C75B}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4D, O12D, N4D, C22D, C23D, C24D, C25D, C26D}
{O101, O102, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109,
C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122,
C123, C124, C125} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O201, O202, N201, N202, C201, C202, C203, C204, C205, C206, C207, C208, C209,
C210, C211, C212, C213, C214, C215, C216, C217, C218, C219, C220, C221, C222,
C223, C224, C225}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl6D, O19D, N6D, C36D, C37D, C38D, C39D, C40D}
{O101, O102, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109,
C110, C111, C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122,
C123, C124, C125} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O301, O302, N301, N302, C301, C302, C303, C304, C305, C306, C307, C308, C309,
C310, C311, C312, C313, C314, C315, C316, C317, C318, C319, C320, C321, C322,
C323, C324, C325}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6D, O7D, C13D, C14D}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl3C, O10C, N3C, C17C, C18C, C19C, C20C, C21C}
{O1C, O2C, C1C, C2C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13D, O14D, C27D, C28D}
{Cl1C, O3C, N1C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4C, O11C, N4C, C22C, C23C, C24C, C25C, C26C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7B, O8B, C16B, C17B, C18B, C19B, C20B}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9B, O10B, C21B, C22B, C23B, C24B, C25B}
8. Others
 Sof(O401)=Sof(O402)=Sof(N401)=Sof(N402)=Sof(H40J)=Sof(H40K)=Sof(C401)=
 Sof(H401)=Sof(C402)=Sof(H402)=Sof(C403)=Sof(C404)=Sof(H404)=Sof(C405)=
 Sof(H405)=Sof(C406)=Sof(C407)=Sof(H407)=Sof(C408)=Sof(H408)=Sof(C409)=
 Sof(C410)=Sof(H410)=Sof(C411)=Sof(H411)=Sof(C412)=Sof(H41A)=Sof(H41B)=
 Sof(C413)=Sof(H41C)=Sof(H41D)=Sof(C414)=Sof(H41E)=Sof(H41F)=Sof(C415)=
 Sof(C416)=Sof(H416)=Sof(C417)=Sof(H417)=Sof(C418)=Sof(C419)=Sof(H419)=
 Sof(C420)=Sof(H420)=Sof(C421)=Sof(C422)=Sof(H42G)=Sof(H42H)=Sof(C423)=
 Sof(H42I)=Sof(H42J)=Sof(C424)=Sof(C425)=Sof(H425)=Sof(O501)=Sof(O502)=
 Sof(N501)=Sof(N502)=Sof(H50J)=Sof(H50K)=Sof(C501)=Sof(H501)=Sof(C502)=
 Sof(H502)=Sof(C503)=Sof(C504)=Sof(H504)=Sof(C505)=Sof(H505)=Sof(C506)=
 Sof(C507)=Sof(H507)=Sof(C508)=Sof(H508)=Sof(C509)=Sof(C510)=Sof(H510)=
 Sof(C511)=Sof(H511)=Sof(C512)=Sof(H51A)=Sof(H51B)=Sof(C513)=Sof(H51C)=
 Sof(H51D)=Sof(C514)=Sof(H51E)=Sof(H51F)=Sof(C515)=Sof(C516)=Sof(H516)=
 Sof(C517)=Sof(H517)=Sof(C518)=Sof(C519)=Sof(H519)=Sof(C520)=Sof(H520)=
 Sof(C521)=Sof(C522)=Sof(H52A)=Sof(H52B)=Sof(C523)=Sof(H52C)=Sof(H52D)=
 Sof(C524)=Sof(C525)=Sof(H525)=Sof(O601)=Sof(O602)=Sof(N601)=Sof(N602)=
 Sof(H60J)=Sof(H60K)=Sof(C601)=Sof(H601)=Sof(C602)=Sof(H602)=Sof(C603)=
 Sof(C604)=Sof(H604)=Sof(C605)=Sof(H605)=Sof(C606)=Sof(C607)=Sof(H607)=
 Sof(C608)=Sof(H608)=Sof(C609)=Sof(C610)=Sof(H610)=Sof(C611)=Sof(H611)=
 Sof(C612)=Sof(H61A)=Sof(H61B)=Sof(C613)=Sof(H61C)=Sof(H61D)=Sof(C614)=
 Sof(H61E)=Sof(H61F)=Sof(C615)=Sof(C616)=Sof(H616)=Sof(C617)=Sof(H617)=
 Sof(C618)=Sof(C619)=Sof(H619)=Sof(C620)=Sof(H620)=Sof(C621)=Sof(C622)=
 Sof(H62A)=Sof(H62B)=Sof(C623)=Sof(H62C)=Sof(H62D)=Sof(C624)=Sof(C625)=
 Sof(H625)=Sof(Ni1D)=Sof(Ni2D)=Sof(Ni3D)=Sof(Ni4D)=Sof(Ni5D)=Sof(Ni6D)=
 Sof(Cl1D)=Sof(O4D)=Sof(N1D)=Sof(C3D)=Sof(C4D)=Sof(H4DA)=Sof(C5D)=Sof(H5DA)=
 Sof(C6D)=Sof(H6D)=Sof(C7D)=Sof(Cl2D)=Sof(O5D)=Sof(N2D)=Sof(C8D)=Sof(C9D)=
 Sof(H9DA)=Sof(C10D)=Sof(H10M)=Sof(C11D)=Sof(H11H)=Sof(C12D)=Sof(Cl3D)=
 Sof(O11D)=Sof(N3D)=Sof(C17D)=Sof(C18D)=Sof(H18K)=Sof(C19D)=Sof(H19K)=Sof(C20D)=
 Sof(H20M)=Sof(C21D)=Sof(Cl4D)=Sof(O12D)=Sof(N4D)=Sof(C22D)=Sof(C23D)=Sof(H23K)=
 Sof(C24D)=Sof(H24K)=Sof(C25D)=Sof(H25K)=Sof(C26D)=Sof(Cl5D)=Sof(O18D)=Sof(N5D)=
 Sof(C31D)=Sof(C32D)=Sof(H32F)=Sof(C33D)=Sof(H33K)=Sof(C34D)=Sof(H34K)=
 Sof(C35D)=Sof(Cl6D)=Sof(O19D)=Sof(N6D)=Sof(C36D)=Sof(C37D)=Sof(H37D)=Sof(C38D)=
 Sof(H38K)=Sof(C39D)=Sof(H39K)=Sof(C40D)=Sof(O1D)=Sof(O2D)=Sof(C1D)=Sof(C2D)=
 Sof(H2DA)=Sof(H2DB)=Sof(H2DC)=Sof(O3D)=Sof(H3DA)=Sof(H3DB)=Sof(O6D)=Sof(O7D)=
 Sof(C13D)=Sof(C14D)=Sof(H14O)=Sof(H14P)=Sof(H14Q)=Sof(O8D)=Sof(O9D)=Sof(C15D)=
 Sof(C16D)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(O10D)=Sof(H10N)=Sof(H10O)=
 Sof(O13D)=Sof(O14D)=Sof(C27D)=Sof(C28D)=Sof(H28M)=Sof(H28N)=Sof(H28O)=
 Sof(O15D)=Sof(O16D)=Sof(C29D)=Sof(C30D)=Sof(H30O)=Sof(H30P)=Sof(H30Q)=
 Sof(O17D)=Sof(H17A)=Sof(H17B)=Sof(O20D)=Sof(O21D)=Sof(C41D)=Sof(C42D)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(O101)=Sof(O102)=Sof(N101)=Sof(N102)=Sof(H10A)=Sof(H10B)=Sof(C101)=
 Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(C104)=Sof(H104)=Sof(C105)=
 Sof(H105)=Sof(C106)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C109)=
 Sof(C110)=Sof(H110)=Sof(C111)=Sof(H111)=Sof(C112)=Sof(H11A)=Sof(H11B)=
 Sof(C113)=Sof(H11C)=Sof(H11D)=Sof(C114)=Sof(H11E)=Sof(H11F)=Sof(C115)=
 Sof(C116)=Sof(H116)=Sof(C117)=Sof(H117)=Sof(C118)=Sof(C119)=Sof(H119)=
 Sof(C120)=Sof(H120)=Sof(C121)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(C123)=
 Sof(H12C)=Sof(H12D)=Sof(C124)=Sof(C125)=Sof(H125)=Sof(O201)=Sof(O202)=
 Sof(N201)=Sof(N202)=Sof(H20A)=Sof(H20B)=Sof(C201)=Sof(H201)=Sof(C202)=
 Sof(H202)=Sof(C203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=
 Sof(C207)=Sof(H207)=Sof(C208)=Sof(H208)=Sof(C209)=Sof(C210)=Sof(H210)=
 Sof(C211)=Sof(H211)=Sof(C212)=Sof(H21A)=Sof(H21B)=Sof(C213)=Sof(H21C)=
 Sof(H21D)=Sof(C214)=Sof(H21E)=Sof(H21F)=Sof(C215)=Sof(C216)=Sof(H216)=
 Sof(C217)=Sof(H217)=Sof(C218)=Sof(C219)=Sof(H219)=Sof(C220)=Sof(H220)=
 Sof(C221)=Sof(C222)=Sof(H22A)=Sof(H22B)=Sof(C223)=Sof(H22C)=Sof(H22D)=
 Sof(C224)=Sof(C225)=Sof(H225)=Sof(O301)=Sof(O302)=Sof(N301)=Sof(N302)=
 Sof(H30A)=Sof(H30B)=Sof(C301)=Sof(H301)=Sof(C302)=Sof(H302)=Sof(C303)=
 Sof(C304)=Sof(H304)=Sof(C305)=Sof(H305)=Sof(C306)=Sof(C307)=Sof(H307)=
 Sof(C308)=Sof(H308)=Sof(C309)=Sof(C310)=Sof(H310)=Sof(C311)=Sof(H311)=
 Sof(C312)=Sof(H31A)=Sof(H31B)=Sof(C313)=Sof(H31C)=Sof(H31D)=Sof(C314)=
 Sof(H31E)=Sof(H31F)=Sof(C315)=Sof(C316)=Sof(H316)=Sof(C317)=Sof(H317)=
 Sof(C318)=Sof(C319)=Sof(H319)=Sof(C320)=Sof(H320)=Sof(C321)=Sof(C322)=
 Sof(H32A)=Sof(H32B)=Sof(C323)=Sof(H32C)=Sof(H32D)=Sof(C324)=Sof(C325)=
 Sof(H325)=Sof(Ni1C)=Sof(Ni2C)=Sof(Ni3C)=Sof(Ni4C)=Sof(Ni5C)=Sof(Ni6C)=
 Sof(Cl1C)=Sof(O3C)=Sof(N1C)=Sof(C3C)=Sof(C4C)=Sof(H4C)=Sof(C5C)=Sof(H5C)=
 Sof(C6C)=Sof(H6C)=Sof(C7C)=Sof(Cl2C)=Sof(O4C)=Sof(N2C)=Sof(C8C)=Sof(C9C)=
 Sof(H9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(H11G)=Sof(C12C)=Sof(Cl3C)=Sof(O10C)=
 Sof(N3C)=Sof(C17C)=Sof(C18C)=Sof(H18C)=Sof(C19C)=Sof(H19C)=Sof(C20C)=Sof(H20C)=
 Sof(C21C)=Sof(Cl4C)=Sof(O11C)=Sof(N4C)=Sof(C22C)=Sof(C23C)=Sof(H23C)=Sof(C24C)=
 Sof(H24C)=Sof(C25C)=Sof(H25C)=Sof(C26C)=Sof(Cl5C)=Sof(O17C)=Sof(N5C)=Sof(C31C)=
 Sof(C32C)=Sof(H32E)=Sof(C33C)=Sof(H33C)=Sof(C34C)=Sof(H34C)=Sof(C35C)=
 Sof(Cl6C)=Sof(O18C)=Sof(N6C)=Sof(C36C)=Sof(C37C)=Sof(H37C)=Sof(C38C)=Sof(H38C)=
 Sof(C39C)=Sof(H39C)=Sof(C40C)=Sof(O1C)=Sof(O2C)=Sof(C1C)=Sof(C2C)=Sof(H2CA)=
 Sof(H2CB)=Sof(H2CC)=Sof(O5C)=Sof(O6C)=Sof(C13C)=Sof(C14C)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(O7C)=Sof(H7CA)=Sof(H7CB)=Sof(O8C)=Sof(O9C)=Sof(C15C)=Sof(C16C)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(O12C)=Sof(O13C)=Sof(C27C)=Sof(C28C)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(O14C)=Sof(H14D)=Sof(H14E)=Sof(O15C)=
 Sof(O16C)=Sof(C29C)=Sof(C30C)=Sof(H30C)=Sof(H30D)=Sof(H30E)=Sof(O19C)=
 Sof(O20C)=Sof(C41C)=Sof(C42C)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(O21C)=
 Sof(H21G)=Sof(H21H)=FVAR(1)
 Fixed Sof: Ni1(0.125) Ni2(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125) Ni6(0.125)
 Ni7(0.125) Ni8(0.125) Cr1(0.875) Cr2(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875)
 Cr6(0.875) Cr7(0.875) Cr8(0.875) Ni1A(0.125) Ni2A(0.125) Ni3A(0.125)
 Ni4A(0.125) Ni5A(0.125) Ni6A(0.125) Ni7A(0.125) Ni8A(0.125) Cr1A(0.875)
 Cr2A(0.875) Cr3A(0.875) Cr4A(0.875) Cr5A(0.875) Cr6A(0.875) Cr7A(0.875)
 Cr8A(0.875) Ni1B(0.125) Ni2B(0.125) Ni3B(0.125) Ni4B(0.125) Ni5B(0.125)
 Ni6B(0.125) Ni7B(0.125) Ni8B(0.125) Cr1B(0.875) Cr2B(0.875) Cr3B(0.875)
 Cr4B(0.875) Cr5B(0.875) Cr6B(0.875) Cr7B(0.875) Cr8B(0.875)
9.a Secondary CH2 refined with riding coordinates:
 N102(H10A,H10B), C112(H11A,H11B), C113(H11C,H11D), C114(H11E,H11F), C122(H12A,
 H12B), C123(H12C,H12D), N202(H20A,H20B), C212(H21A,H21B), C213(H21C,H21D),
 C214(H21E,H21F), C222(H22A,H22B), C223(H22C,H22D), N302(H30A,H30B), C312(H31A,
 H31B), C313(H31C,H31D), C314(H31E,H31F), C322(H32A,H32B), C323(H32C,H32D),
 O7C(H7CA,H7CB), O14C(H14D,H14E), O21C(H21G,H21H), N402(H40J,H40K), C412(H41A,
 H41B), C413(H41C,H41D), C414(H41E,H41F), C422(H42G,H42H), C423(H42I,H42J),
 N502(H50J,H50K), C512(H51A,H51B), C513(H51C,H51D), C514(H51E,H51F), C522(H52A,
 H52B), C523(H52C,H52D), N602(H60J,H60K), C612(H61A,H61B), C613(H61C,H61D),
 C614(H61E,H61F), C622(H62A,H62B), C623(H62C,H62D), O3D(H3DA,H3DB), O10D(H10N,
 H10O), O17D(H17A,H17B)
9.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4D), C5(H5A,H5B,H5D), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9D), C10(H10D,H10E,H10F), C13(H13A,H13B,H13C), C14(H14F,H14G,H14H),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18D), C19(H19A,H19B,H19D), C20(H20D,H20E,
 H20F), C23(H23A,H23B,H23D), C24(H24A,H24B,H24D), C25(H25A,H25B,H25D), C28(H28D,
 H28E,H28F), C29(H29A,H29B,H29C), C30(H30F,H30G,H30H), C33(H33A,H33B,H33D),
 C34(H34A,H34B,H34D), C35(H35A,H35B,H35C), C38(H38A,H38B,H38D), C39(H39A,H39B,
 H39D), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10G,H10H,H10I), C13A(H13D,H13E,H13F), C14A(H14I,
 H14J,H14K), C15A(H15D,H15E,H15F), C18A(H18E,H18F,H18G), C19A(H19E,H19F,H19G),
 C20A(H20G,H20H,H20I), C23A(H23E,H23F,H23G), C24A(H24E,H24F,H24G), C25A(H25E,
 H25F,H25G), C28A(H28G,H28H,H28I), C29A(H29D,H29E,H29F), C30A(H30I,H30J,H30K),
 C33A(H33E,H33F,H33G), C34A(H34E,H34F,H34G), C35A(H35D,H35E,H35F), C38A(H38E,
 H38F,H38G), C39A(H39E,H39F,H39G), C40A(H40D,H40E,H40F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F), C48A(H48D,H48E,H48F), C49A(H49D,
 H49E,H49F), C50A(H50D,H50E,H50F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F),
 C55A(H55D,H55E,H55F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,
 H60E,H60F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F),
 C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F), C73A(H73D,
 H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F), C78A(H78D,H78E,H78F),
 C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,
 H4BC), C5B(H5BA,H5BB,H5BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C10B(H10J,H10K,H10L), C13B(H13G,H13H,H13I), C14B(H14L,H14M,H14N), C15B(H15G,
 H15H,H15I), C18B(H18H,H18I,H18J), C19B(H19H,H19I,H19J), C20B(H20J,H20K,H20L),
 C23B(H23H,H23I,H23J), C24B(H24H,H24I,H24J), C25B(H25H,H25I,H25J), C28B(H28J,
 H28K,H28L), C29B(H29G,H29H,H29I), C30B(H30L,H30M,H30N), C33B(H33H,H33I,H33J),
 C34B(H34H,H34I,H34J), C35B(H35G,H35H,H35I), C38B(H38H,H38I,H38J), C39B(H39H,
 H39I,H39J), C40B(H40G,H40H,H40I), C43B(H43G,H43H,H43I), C44B(H44G,H44H,H44I),
 C45B(H45G,H45H,H45I), C48B(H48G,H48H,H48I), C49B(H49G,H49H,H49I), C50B(H50G,
 H50H,H50I), C53B(H53G,H53H,H53I), C54B(H54G,H54H,H54I), C55B(H55G,H55H,H55I),
 C58B(H58G,H58H,H58I), C59B(H59G,H59H,H59I), C60B(H60G,H60H,H60I), C63B(H63G,
 H63H,H63I), C64B(H64G,H64H,H64I), C65B(H65G,H65H,H65I), C68B(H68G,H68H,H68I),
 C69B(H69G,H69H,H69I), C70B(H70G,H70H,H70I), C73B(H73G,H73H,H73I), C74B(H74G,
 H74H,H74I), C75B(H75G,H75H,H75I), C78B(H78G,H78H,H78I), C79B(H79G,H79H,H79I),
 C80B(H80G,H80H,H80I), C2C(H2CA,H2CB,H2CC), C14C(H14A,H14B,H14C), C16C(H16A,
 H16B,H16C), C28C(H28A,H28B,H28C), C30C(H30C,H30D,H30E), C42C(H42A,H42B,H42C),
 C2D(H2DA,H2DB,H2DC), C14D(H14O,H14P,H14Q), C16D(H16D,H16E,H16F), C28D(H28M,
 H28N,H28O), C30D(H30O,H30P,H30Q), C42D(H42D,H42E,H42F)
9.c Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C104(H104), C105(H105), C107(H107), C108(H108),
 C110(H110), C111(H111), C116(H116), C117(H117), C119(H119), C120(H120),
 C201(H201), C202(H202), C204(H204), C205(H205), C207(H207), C208(H208),
 C210(H210), C211(H211), C216(H216), C217(H217), C219(H219), C220(H220),
 C301(H301), C302(H302), C304(H304), C305(H305), C307(H307), C308(H308),
 C310(H310), C311(H311), C316(H316), C317(H317), C319(H319), C320(H320),
 C4C(H4C), C5C(H5C), C6C(H6C), C9C(H9C), C10C(H10C), C11C(H11G), C18C(H18C),
 C19C(H19C), C20C(H20C), C23C(H23C), C24C(H24C), C25C(H25C), C32C(H32E),
 C33C(H33C), C34C(H34C), C37C(H37C), C38C(H38C), C39C(H39C), C401(H401),
 C402(H402), C404(H404), C405(H405), C407(H407), C408(H408), C410(H410),
 C411(H411), C416(H416), C417(H417), C419(H419), C420(H420), C501(H501),
 C502(H502), C504(H504), C505(H505), C507(H507), C508(H508), C510(H510),
 C511(H511), C516(H516), C517(H517), C519(H519), C520(H520), C601(H601),
 C602(H602), C604(H604), C605(H605), C607(H607), C608(H608), C610(H610),
 C611(H611), C616(H616), C617(H617), C619(H619), C620(H620), C4D(H4DA),
 C5D(H5DA), C6D(H6D), C9D(H9DA), C10D(H10M), C11D(H11H), C18D(H18K), C19D(H19K),
  C20D(H20M), C23D(H23K), C24D(H24K), C25D(H25K), C32D(H32F), C33D(H33K),
 C34D(H34K), C37D(H37D), C38D(H38K), C39D(H39K)
9.d :
 C125(H125), C225(H225), C325(H325), C425(H425), C525(H525), C625(H625)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.1116(3) 0.32462(8) 0.76051(9) 0.1995(16) Uani 0.125 1 d . U P . .
Ni2 Ni 0.19056(18) 0.25147(7) 0.74525(7) 0.1443(11) Uani 0.125 1 d . U P . .
Ni3 Ni 0.19136(14) 0.17208(7) 0.66903(6) 0.1262(9) Uani 0.125 1 d . U P . .
Ni4 Ni 0.11189(15) 0.13451(6) 0.57885(6) 0.1272(9) Uani 0.125 1 d . U P . .
Ni5 Ni 0.0490(2) 0.17084(7) 0.52436(7) 0.1562(12) Uani 0.125 1 d . U P . .
Ni6 Ni -0.00505(18) 0.25002(9) 0.53836(9) 0.1667(12) Uani 0.125 1 d . U P . .
Ni7 Ni -0.0293(2) 0.32390(10) 0.61559(10) 0.1847(14) Uani 0.125 1 d . U P . .
Ni8 Ni 0.0119(3) 0.35117(10) 0.70790(11) 0.1958(15) Uani 0.125 1 d . U P . .
Cr1 Cr 0.1116(3) 0.32462(8) 0.76051(9) 0.1995(16) Uani 0.875 1 d . U P . .
Cr2 Cr 0.19056(18) 0.25147(7) 0.74525(7) 0.1443(11) Uani 0.875 1 d . U P . .
Cr3 Cr 0.19136(14) 0.17208(7) 0.66903(6) 0.1262(9) Uani 0.875 1 d . U P . .
Cr4 Cr 0.11189(15) 0.13451(6) 0.57885(6) 0.1272(9) Uani 0.875 1 d . U P . .
Cr5 Cr 0.0490(2) 0.17084(7) 0.52436(7) 0.1562(12) Uani 0.875 1 d . U P . .
Cr6 Cr -0.00505(18) 0.25002(9) 0.53836(9) 0.1667(12) Uani 0.875 1 d . U P . .
Cr7 Cr -0.0293(2) 0.32390(10) 0.61559(10) 0.1847(14) Uani 0.875 1 d . U P . .
Cr8 Cr 0.0119(3) 0.35117(10) 0.70790(11) 0.1958(15) Uani 0.875 1 d . U P . .
F1 F 0.1567(6) 0.2856(2) 0.7311(2) 0.155(3) Uani 1 1 d . U . . .
F2 F 0.1464(4) 0.21110(19) 0.69761(19) 0.114(2) Uani 1 1 d . U . . .
F3 F 0.1585(4) 0.1770(2) 0.62604(19) 0.122(2) Uani 1 1 d . U . . .
F4 F 0.0580(5) 0.1678(2) 0.5711(2) 0.135(3) Uani 1 1 d . U . . .
F5 F 0.0555(5) 0.2243(2) 0.5544(2) 0.139(3) Uani 1 1 d . U . . .
F6 F -0.0224(5) 0.2730(3) 0.5885(3) 0.157(3) Uani 1 1 d . U . . .
F7 F 0.0302(6) 0.3268(2) 0.6583(3) 0.158(3) Uani 1 1 d . U . . .
F8 F 0.0427(6) 0.3123(2) 0.7168(3) 0.164(3) Uani 1 1 d . U . . .
O1 O 0.1793(9) 0.3370(3) 0.8043(3) 0.208(5) Uani 1 1 d D U . . .
O2 O 0.2364(8) 0.2914(3) 0.7947(3) 0.188(5) Uani 1 1 d D U . . .
C1 C 0.2305(10) 0.3242(5) 0.8095(5) 0.185(8) Uiso 1 1 d D U . . .
C2 C 0.2790(12) 0.3500(6) 0.8501(5) 0.337(16) Uiso 1 1 d D U . . .
C3 C 0.3178(17) 0.3830(7) 0.8507(9) 0.39(2) Uiso 1 1 d D U . . .
H3A H 0.284480 0.396494 0.844984 0.592 Uiso 1 1 calc R U . . .
H3B H 0.347917 0.399209 0.875328 0.592 Uiso 1 1 calc R U . . .
H3C H 0.347319 0.375615 0.832135 0.592 Uiso 1 1 calc R U . . .
C4 C 0.2278(17) 0.3585(10) 0.8753(8) 0.42(2) Uiso 1 1 d D U . . .
H4A H 0.203145 0.335217 0.873731 0.626 Uiso 1 1 calc R U . . .
H4B H 0.253355 0.375308 0.900830 0.626 Uiso 1 1 calc R U . . .
H4D H 0.193262 0.370384 0.867803 0.626 Uiso 1 1 calc R U . . .
C5 C 0.3280(14) 0.3285(8) 0.8586(8) 0.331(18) Uiso 1 1 d D U . . .
H5A H 0.300457 0.306419 0.858013 0.497 Uiso 1 1 calc R U . . .
H5B H 0.357589 0.320761 0.840134 0.497 Uiso 1 1 calc R U . . .
H5D H 0.358187 0.344355 0.883328 0.497 Uiso 1 1 calc R U . . .
O3 O 0.0486(8) 0.2894(4) 0.7694(3) 0.186(4) Uani 1 1 d D U . . .
O4 O 0.1086(6) 0.2444(3) 0.7624(3) 0.142(3) Uani 1 1 d D U . . .
C6 C 0.0587(8) 0.2607(5) 0.7709(5) 0.161(7) Uiso 1 1 d D U . . .
C7 C 0.0075(8) 0.2464(4) 0.7902(4) 0.156(6) Uiso 1 1 d D U . . .
C8 C -0.0479(9) 0.2673(5) 0.7986(5) 0.191(8) Uiso 1 1 d D U . . .
H8A H -0.075363 0.264501 0.775579 0.286 Uiso 1 1 calc R U . . .
H8B H -0.079080 0.257806 0.810685 0.286 Uiso 1 1 calc R U . . .
H8C H -0.026728 0.293768 0.815218 0.286 Uiso 1 1 calc R U . . .
C9 C 0.0492(9) 0.2511(6) 0.8260(4) 0.188(8) Uiso 1 1 d D U . . .
H9A H 0.086878 0.237084 0.820701 0.281 Uiso 1 1 calc R U . . .
H9B H 0.070103 0.277591 0.842535 0.281 Uiso 1 1 calc R U . . .
H9D H 0.017751 0.241629 0.838002 0.281 Uiso 1 1 calc R U . . .
C10 C -0.0199(10) 0.2050(4) 0.7651(5) 0.196(8) Uiso 1 1 d D U . . .
H10D H 0.020043 0.192569 0.760555 0.295 Uiso 1 1 calc R U . . .
H10E H -0.050145 0.194701 0.776962 0.295 Uiso 1 1 calc R U . . .
H10F H -0.047291 0.200838 0.741481 0.295 Uiso 1 1 calc R U . . .
O5 O 0.2221(6) 0.2176(3) 0.7615(2) 0.150(4) Uani 1 1 d D U . . .
O6 O 0.2267(6) 0.1665(3) 0.7117(3) 0.143(4) Uani 1 1 d D U . . .
C11 C 0.2317(9) 0.1857(4) 0.7449(4) 0.139(6) Uiso 1 1 d D U . . .
C12 C 0.2609(8) 0.1693(4) 0.7706(4) 0.158(6) Uiso 1 1 d D U . . .
C13 C 0.2328(10) 0.1848(6) 0.8050(4) 0.200(9) Uiso 1 1 d D U . . .
H13A H 0.181192 0.176751 0.798724 0.300 Uiso 1 1 calc R U . . .
H13B H 0.252634 0.175733 0.821657 0.300 Uiso 1 1 calc R U . . .
H13C H 0.246018 0.212090 0.817335 0.300 Uiso 1 1 calc R U . . .
C14 C 0.3399(8) 0.1812(6) 0.7796(6) 0.207(9) Uiso 1 1 d D U . . .
H14F H 0.357754 0.170813 0.756738 0.310 Uiso 1 1 calc R U . . .
H14G H 0.353419 0.208527 0.791888 0.310 Uiso 1 1 calc R U . . .
H14H H 0.360035 0.172170 0.796211 0.310 Uiso 1 1 calc R U . . .
C15 C 0.2430(10) 0.1274(4) 0.7483(5) 0.186(8) Uiso 1 1 d D U . . .
H15A H 0.263650 0.119781 0.726230 0.279 Uiso 1 1 calc R U . . .
H15B H 0.262119 0.116595 0.763375 0.279 Uiso 1 1 calc R U . . .
H15C H 0.191548 0.118657 0.740657 0.279 Uiso 1 1 calc R U . . .
O7 O 0.2732(6) 0.2596(3) 0.7289(3) 0.163(4) Uani 1 1 d D U . . .
O8 O 0.2780(6) 0.2092(3) 0.6797(3) 0.163(4) Uani 1 1 d D U . . .
C16 C 0.3026(8) 0.2418(4) 0.7041(5) 0.148(6) Uiso 1 1 d D U . . .
C17 C 0.3744(8) 0.2644(5) 0.7038(5) 0.172(7) Uiso 1 1 d D U . . .
C18 C 0.4273(10) 0.2705(6) 0.7350(5) 0.211(9) Uiso 1 1 d D U . . .
H18A H 0.411743 0.284506 0.758077 0.317 Uiso 1 1 calc R U . . .
H18B H 0.434017 0.246380 0.732767 0.317 Uiso 1 1 calc R U . . .
H18D H 0.472099 0.284711 0.735297 0.317 Uiso 1 1 calc R U . . .
C19 C 0.3967(11) 0.2432(6) 0.6685(5) 0.223(10) Uiso 1 1 d D U . . .
H19A H 0.360266 0.239334 0.647736 0.335 Uiso 1 1 calc R U . . .
H19B H 0.441292 0.257315 0.668523 0.335 Uiso 1 1 calc R U . . .
H19D H 0.403209 0.218984 0.665992 0.335 Uiso 1 1 calc R U . . .
C20 C 0.3638(13) 0.3016(5) 0.7077(7) 0.271(13) Uiso 1 1 d D U . . .
H20D H 0.327979 0.297674 0.686665 0.406 Uiso 1 1 calc R U . . .
H20E H 0.348019 0.315334 0.730829 0.406 Uiso 1 1 calc R U . . .
H20F H 0.408486 0.316097 0.708254 0.406 Uiso 1 1 calc R U . . .
O9 O 0.2372(6) 0.1332(3) 0.6422(3) 0.157(4) Uani 1 1 d D U . . .
O10 O 0.1657(6) 0.1017(3) 0.5868(3) 0.136(3) Uani 1 1 d D U . . .
C21 C 0.2148(7) 0.1056(4) 0.6112(4) 0.130(5) Uiso 1 1 d D U . . .
C22 C 0.2586(8) 0.0742(4) 0.6008(4) 0.149(6) Uiso 1 1 d D U . . .
C23 C 0.3285(9) 0.0869(7) 0.5963(7) 0.245(11) Uiso 1 1 d D U . . .
H23A H 0.353470 0.109486 0.619031 0.367 Uiso 1 1 calc R U . . .
H23B H 0.355553 0.067350 0.591226 0.367 Uiso 1 1 calc R U . . .
H23D H 0.323417 0.092571 0.575498 0.367 Uiso 1 1 calc R U . . .
C24 C 0.2220(12) 0.0402(5) 0.5662(5) 0.246(11) Uiso 1 1 d D U . . .
H24A H 0.174936 0.031316 0.568829 0.369 Uiso 1 1 calc R U . . .
H24B H 0.217242 0.046003 0.545533 0.369 Uiso 1 1 calc R U . . .
H24D H 0.249378 0.020781 0.561261 0.369 Uiso 1 1 calc R U . . .
C25 C 0.2654(10) 0.0637(6) 0.6310(5) 0.200(9) Uiso 1 1 d D U . . .
H25A H 0.218247 0.055147 0.633775 0.300 Uiso 1 1 calc R U . . .
H25B H 0.291366 0.043536 0.624837 0.300 Uiso 1 1 calc R U . . .
H25D H 0.291066 0.085383 0.654304 0.300 Uiso 1 1 calc R U . . .
O11 O 0.1071(5) 0.1365(2) 0.6588(2) 0.122(3) Uani 1 1 d D U . . .
O12 O 0.0429(5) 0.1200(2) 0.6025(3) 0.130(3) Uani 1 1 d D U . . .
C26 C 0.0541(7) 0.1193(4) 0.6327(4) 0.120(5) Uiso 1 1 d D U . . .
C27 C -0.0014(7) 0.0924(4) 0.6393(4) 0.134(5) Uiso 1 1 d D U . . .
C28 C -0.0611(8) 0.0738(5) 0.6072(4) 0.158(6) Uiso 1 1 d D U . . .
H28D H -0.043781 0.059718 0.584700 0.236 Uiso 1 1 calc R U . . .
H28E H -0.095398 0.056714 0.610854 0.236 Uiso 1 1 calc R U . . .
H28F H -0.083861 0.092616 0.604558 0.236 Uiso 1 1 calc R U . . .
C29 C -0.0236(9) 0.1146(5) 0.6749(4) 0.175(7) Uiso 1 1 d D U . . .
H29A H 0.017915 0.126309 0.695375 0.263 Uiso 1 1 calc R U . . .
H29B H -0.045896 0.133908 0.673177 0.263 Uiso 1 1 calc R U . . .
H29C H -0.057433 0.098006 0.679474 0.263 Uiso 1 1 calc R U . . .
C30 C 0.0405(9) 0.0660(5) 0.6446(5) 0.178(7) Uiso 1 1 d D U . . .
H30F H 0.079241 0.080177 0.666386 0.267 Uiso 1 1 calc R U . . .
H30G H 0.009488 0.047610 0.648199 0.267 Uiso 1 1 calc R U . . .
H30H H 0.059985 0.053072 0.622581 0.267 Uiso 1 1 calc R U . . .
O13 O 0.0608(7) 0.0925(3) 0.5322(3) 0.163(4) Uani 1 1 d D U . . .
O14 O 0.0395(10) 0.1171(3) 0.4950(3) 0.230(6) Uani 1 1 d D U . . .
C31 C 0.0546(11) 0.0922(4) 0.5023(4) 0.193(8) Uiso 1 1 d D U . . .
C32 C 0.0372(10) 0.0511(5) 0.4682(5) 0.211(9) Uiso 1 1 d D U . . .
C33 C -0.0288(11) 0.0336(7) 0.4724(7) 0.281(14) Uiso 1 1 d D U . . .
H33A H -0.065611 0.047138 0.470602 0.421 Uiso 1 1 calc R U . . .
H33B H -0.043357 0.007623 0.452681 0.421 Uiso 1 1 calc R U . . .
H33D H -0.021860 0.034200 0.496567 0.421 Uiso 1 1 calc R U . . .
C34 C 0.0958(11) 0.0321(7) 0.4706(7) 0.255(12) Uiso 1 1 d D U . . .
H34A H 0.138736 0.044900 0.467633 0.382 Uiso 1 1 calc R U . . .
H34B H 0.104386 0.032684 0.494756 0.382 Uiso 1 1 calc R U . . .
H34D H 0.082888 0.006107 0.450870 0.382 Uiso 1 1 calc R U . . .
C35 C 0.0308(12) 0.0533(6) 0.4327(5) 0.230(10) Uiso 1 1 d D U . . .
H35A H 0.076632 0.065267 0.431567 0.345 Uiso 1 1 calc R U . . .
H35B H 0.015952 0.028007 0.411672 0.345 Uiso 1 1 calc R U . . .
H35C H -0.004385 0.067866 0.431594 0.345 Uiso 1 1 calc R U . . .
O15 O 0.1872(6) 0.1472(3) 0.5570(3) 0.144(3) Uani 1 1 d D U . . .
O16 O 0.1500(8) 0.1782(3) 0.5281(3) 0.167(4) Uani 1 1 d D U . . .
C36 C 0.1952(8) 0.1644(5) 0.5392(5) 0.156(6) Uiso 1 1 d D U . . .
C37 C 0.2653(9) 0.1617(6) 0.5248(5) 0.220(10) Uiso 1 1 d D U . . .
C38 C 0.2781(12) 0.1846(6) 0.5063(6) 0.244(11) Uiso 1 1 d D U . . .
H38A H 0.238243 0.176967 0.485569 0.367 Uiso 1 1 calc R U . . .
H38B H 0.282932 0.210911 0.523993 0.367 Uiso 1 1 calc R U . . .
H38D H 0.321595 0.181014 0.496854 0.367 Uiso 1 1 calc R U . . .
C39 C 0.3249(12) 0.1725(8) 0.5564(6) 0.306(16) Uiso 1 1 d D U . . .
H39A H 0.315334 0.156967 0.568335 0.459 Uiso 1 1 calc R U . . .
H39B H 0.368674 0.168917 0.547255 0.459 Uiso 1 1 calc R U . . .
H39D H 0.330011 0.198815 0.574395 0.459 Uiso 1 1 calc R U . . .
C40 C 0.2642(13) 0.1212(6) 0.4988(6) 0.259(12) Uiso 1 1 d D U . . .
H40A H 0.255700 0.106290 0.511495 0.388 Uiso 1 1 calc R U . . .
H40B H 0.226491 0.111951 0.476777 0.388 Uiso 1 1 calc R U . . .
H40C H 0.309824 0.119240 0.491364 0.388 Uiso 1 1 calc R U . . .
O17 O 0.0396(9) 0.1748(3) 0.4789(3) 0.199(5) Uani 1 1 d D U . . .
O18 O 0.0138(8) 0.2289(4) 0.4892(3) 0.181(4) Uani 1 1 d D U . . .
C41 C 0.0267(10) 0.1987(5) 0.4701(4) 0.159(6) Uiso 1 1 d D U . . .
C42 C 0.0223(10) 0.1888(5) 0.4285(4) 0.204(9) Uiso 1 1 d D U . . .
C43 C -0.0085(13) 0.1500(6) 0.4025(6) 0.286(14) Uiso 1 1 d D U . . .
H43A H -0.057355 0.143876 0.404758 0.429 Uiso 1 1 calc R U . . .
H43B H -0.008119 0.145662 0.377183 0.429 Uiso 1 1 calc R U . . .
H43C H 0.018983 0.134065 0.407960 0.429 Uiso 1 1 calc R U . . .
C44 C -0.0255(12) 0.2112(7) 0.4195(7) 0.270(13) Uiso 1 1 d D U . . .
H44A H -0.006953 0.237827 0.436350 0.404 Uiso 1 1 calc R U . . .
H44B H -0.027230 0.206287 0.393849 0.404 Uiso 1 1 calc R U . . .
H44C H -0.073186 0.203839 0.422438 0.404 Uiso 1 1 calc R U . . .
C45 C 0.0957(11) 0.1985(8) 0.4255(8) 0.308(16) Uiso 1 1 d D U . . .
H45A H 0.115946 0.224779 0.443193 0.461 Uiso 1 1 calc R U . . .
H45B H 0.123610 0.182765 0.431052 0.461 Uiso 1 1 calc R U . . .
H45C H 0.096508 0.194362 0.400275 0.461 Uiso 1 1 calc R U . . .
O19 O -0.0509(9) 0.1609(3) 0.5198(4) 0.211(5) Uani 1 1 d D U . . .
O20 O -0.0878(7) 0.2121(4) 0.5231(4) 0.202(5) Uani 1 1 d D U . . .
C46 C -0.0949(9) 0.1811(5) 0.5220(6) 0.194(9) Uiso 1 1 d D U . . .
C47 C -0.1737(9) 0.1579(6) 0.5018(6) 0.253(11) Uiso 1 1 d D U . . .
C48 C -0.2039(13) 0.1472(8) 0.5264(7) 0.283(14) Uiso 1 1 d D U . . .
H48A H -0.200619 0.169509 0.550020 0.425 Uiso 1 1 calc R U . . .
H48B H -0.253656 0.134746 0.515240 0.425 Uiso 1 1 calc R U . . .
H48C H -0.178151 0.130155 0.530701 0.425 Uiso 1 1 calc R U . . .
C49 C -0.1743(13) 0.1276(6) 0.4648(6) 0.260(12) Uiso 1 1 d D U . . .
H49A H -0.152505 0.138010 0.450447 0.390 Uiso 1 1 calc R U . . .
H49B H -0.147742 0.109951 0.467398 0.390 Uiso 1 1 calc R U . . .
H49C H -0.223247 0.114541 0.451937 0.390 Uiso 1 1 calc R U . . .
C50 C -0.2153(15) 0.1838(8) 0.4962(9) 0.36(2) Uiso 1 1 d D U . . .
H50A H -0.196130 0.191809 0.479439 0.538 Uiso 1 1 calc R U . . .
H50B H -0.264876 0.170904 0.485320 0.538 Uiso 1 1 calc R U . . .
H50C H -0.212007 0.205742 0.520107 0.538 Uiso 1 1 calc R U . . .
O21 O -0.0679(8) 0.2760(5) 0.5229(4) 0.212(5) Uani 1 1 d D U . . .
O22 O -0.0942(8) 0.3210(4) 0.5732(4) 0.218(6) Uani 1 1 d D U . . .
C51 C -0.0958(11) 0.3021(6) 0.5397(5) 0.199(9) Uiso 1 1 d D U . . .
C52 C -0.1548(11) 0.3087(7) 0.5143(6) 0.278(13) Uiso 1 1 d D U . . .
C53 C -0.1819(16) 0.2777(8) 0.4772(6) 0.37(2) Uiso 1 1 d D U . . .
H53A H -0.202185 0.255501 0.478872 0.550 Uiso 1 1 calc R U . . .
H53B H -0.218495 0.284096 0.463919 0.550 Uiso 1 1 calc R U . . .
H53C H -0.143307 0.272663 0.463850 0.550 Uiso 1 1 calc R U . . .
C54 C -0.1233(17) 0.3431(8) 0.5126(10) 0.38(2) Uiso 1 1 d D U . . .
H54A H -0.105294 0.363716 0.537807 0.567 Uiso 1 1 calc R U . . .
H54B H -0.084439 0.338403 0.499383 0.567 Uiso 1 1 calc R U . . .
H54C H -0.159628 0.349835 0.499452 0.567 Uiso 1 1 calc R U . . .
C55 C -0.2128(12) 0.3182(8) 0.5354(7) 0.277(14) Uiso 1 1 d D U . . .
H55A H -0.193006 0.339190 0.560242 0.416 Uiso 1 1 calc R U . . .
H55B H -0.248518 0.325236 0.522245 0.416 Uiso 1 1 calc R U . . .
H55C H -0.234742 0.296548 0.537475 0.416 Uiso 1 1 calc R U . . .
O23 O 0.0753(7) 0.2918(3) 0.5527(4) 0.166(4) Uani 1 1 d D U . . .
O24 O 0.0557(7) 0.3404(3) 0.6012(3) 0.165(4) Uani 1 1 d D U . . .
C56 C 0.0850(9) 0.3249(4) 0.5748(5) 0.149(6) Uiso 1 1 d D U . . .
C57 C 0.1341(8) 0.3512(4) 0.5653(5) 0.171(7) Uiso 1 1 d D U . . .
C58 C 0.1806(10) 0.3316(6) 0.5420(6) 0.226(10) Uiso 1 1 d D U . . .
H58A H 0.152117 0.310012 0.519335 0.339 Uiso 1 1 calc R U . . .
H58B H 0.208779 0.348424 0.535404 0.339 Uiso 1 1 calc R U . . .
H58C H 0.212124 0.323016 0.555492 0.339 Uiso 1 1 calc R U . . .
C59 C 0.0831(11) 0.3646(6) 0.5453(6) 0.235(11) Uiso 1 1 d D U . . .
H59A H 0.052771 0.377687 0.561764 0.353 Uiso 1 1 calc R U . . .
H59B H 0.109912 0.381633 0.538475 0.353 Uiso 1 1 calc R U . . .
H59C H 0.053845 0.343110 0.522930 0.353 Uiso 1 1 calc R U . . .
C60 C 0.1731(11) 0.3848(5) 0.6007(5) 0.238(11) Uiso 1 1 d D U . . .
H60A H 0.139128 0.396807 0.615129 0.357 Uiso 1 1 calc R U . . .
H60B H 0.204511 0.377113 0.615181 0.357 Uiso 1 1 calc R U . . .
H60C H 0.201166 0.402521 0.595092 0.357 Uiso 1 1 calc R U . . .
O25 O -0.0368(9) 0.3756(4) 0.6422(4) 0.201(5) Uani 1 1 d D U . . .
O26 O -0.0154(10) 0.3917(4) 0.7028(4) 0.222(5) Uani 1 1 d D U . . .
C61 C -0.0387(14) 0.3942(6) 0.6754(5) 0.229(10) Uiso 1 1 d D U . . .
C62 C -0.0491(12) 0.4358(5) 0.6859(6) 0.278(13) Uiso 1 1 d D U . . .
C63 C 0.0203(14) 0.4598(9) 0.6964(10) 0.40(2) Uiso 1 1 d D U . . .
H63A H 0.048009 0.460078 0.718025 0.606 Uiso 1 1 calc R U . . .
H63B H 0.044521 0.450416 0.675667 0.606 Uiso 1 1 calc R U . . .
H63C H 0.015063 0.485235 0.702467 0.606 Uiso 1 1 calc R U . . .
C64 C -0.0970(16) 0.4327(9) 0.6535(7) 0.37(2) Uiso 1 1 d D U . . .
H64A H -0.142227 0.416024 0.648633 0.559 Uiso 1 1 calc R U . . .
H64B H -0.105006 0.457481 0.658574 0.559 Uiso 1 1 calc R U . . .
H64C H -0.075548 0.422662 0.631774 0.559 Uiso 1 1 calc R U . . .
C65 C -0.0856(14) 0.4479(8) 0.7176(7) 0.301(15) Uiso 1 1 d D U . . .
H65A H -0.132195 0.431360 0.709990 0.452 Uiso 1 1 calc R U . . .
H65B H -0.057388 0.446857 0.738370 0.452 Uiso 1 1 calc R U . . .
H65C H -0.091206 0.473568 0.725335 0.452 Uiso 1 1 calc R U . . .
O27 O -0.1143(8) 0.3073(4) 0.6307(4) 0.215(5) Uani 1 1 d D U . . .
O28 O -0.0800(9) 0.3228(4) 0.6908(4) 0.195(4) Uani 1 1 d D U . . .
C66 C -0.1213(9) 0.3080(8) 0.6609(6) 0.211(10) Uiso 1 1 d D U . . .
C67 C -0.2020(10) 0.3011(7) 0.6637(7) 0.362(18) Uiso 1 1 d D U . . .
C68 C -0.2387(16) 0.2701(9) 0.6286(8) 0.41(2) Uiso 1 1 d D U . . .
H68A H -0.219048 0.248115 0.624467 0.612 Uiso 1 1 calc R U . . .
H68B H -0.289017 0.264652 0.628684 0.612 Uiso 1 1 calc R U . . .
H68C H -0.232899 0.276373 0.608683 0.612 Uiso 1 1 calc R U . . .
C69 C -0.2297(17) 0.3355(8) 0.6715(11) 0.41(2) Uiso 1 1 d D U . . .
H69A H -0.203513 0.355902 0.695555 0.614 Uiso 1 1 calc R U . . .
H69B H -0.223844 0.342427 0.652035 0.614 Uiso 1 1 calc R U . . .
H69C H -0.279962 0.330705 0.672036 0.614 Uiso 1 1 calc R U . . .
C70 C -0.2078(16) 0.2963(10) 0.6975(8) 0.347(19) Uiso 1 1 d D U . . .
H70A H -0.181110 0.318825 0.719789 0.520 Uiso 1 1 calc R U . . .
H70B H -0.257547 0.292095 0.699086 0.520 Uiso 1 1 calc R U . . .
H70C H -0.188434 0.274794 0.695563 0.520 Uiso 1 1 calc R U . . .
O29 O -0.0116(11) 0.3726(4) 0.7559(5) 0.247(6) Uani 1 1 d D U . . .
O30 O 0.0698(10) 0.3632(4) 0.7909(4) 0.236(6) Uani 1 1 d D U . . .
C71 C 0.0146(12) 0.3725(8) 0.7844(5) 0.246(11) Uiso 1 1 d D U . . .
C72 C -0.0116(13) 0.4019(7) 0.8190(6) 0.371(18) Uiso 1 1 d D U . . .
C73 C -0.0664(19) 0.4177(11) 0.8060(11) 0.49(3) Uiso 1 1 d D U . . .
H73A H -0.045718 0.431569 0.794248 0.740 Uiso 1 1 calc R U . . .
H73B H -0.105405 0.397329 0.787962 0.740 Uiso 1 1 calc R U . . .
H73C H -0.084194 0.434467 0.827134 0.740 Uiso 1 1 calc R U . . .
C74 C -0.0451(15) 0.3811(8) 0.8366(8) 0.297(15) Uiso 1 1 d D U . . .
H74A H -0.009943 0.370358 0.845538 0.446 Uiso 1 1 calc R U . . .
H74B H -0.063026 0.398141 0.857572 0.446 Uiso 1 1 calc R U . . .
H74C H -0.084238 0.361003 0.818400 0.446 Uiso 1 1 calc R U . . .
C75 C 0.0513(17) 0.4325(8) 0.8432(9) 0.41(2) Uiso 1 1 d D U . . .
H75A H 0.087549 0.422111 0.851878 0.621 Uiso 1 1 calc R U . . .
H75B H 0.070450 0.443992 0.829103 0.621 Uiso 1 1 calc R U . . .
H75C H 0.037261 0.451338 0.864638 0.621 Uiso 1 1 calc R U . . .
O31 O 0.1058(9) 0.3827(3) 0.7272(4) 0.199(5) Uani 1 1 d D U . . .
O32 O 0.1779(9) 0.3597(4) 0.7528(4) 0.230(6) Uani 1 1 d D U . . .
C76 C 0.1624(9) 0.3808(6) 0.7410(7) 0.215(9) Uiso 1 1 d D U . . .
C77 C 0.2263(9) 0.4145(5) 0.7499(6) 0.236(10) Uiso 1 1 d D U . . .
C78 C 0.2942(10) 0.4044(7) 0.7516(7) 0.243(11) Uiso 1 1 d D U . . .
H78A H 0.301820 0.396459 0.770639 0.364 Uiso 1 1 calc R U . . .
H78B H 0.295435 0.383850 0.727456 0.364 Uiso 1 1 calc R U . . .
H78C H 0.331547 0.425971 0.757714 0.364 Uiso 1 1 calc R U . . .
C79 C 0.2101(13) 0.4269(7) 0.7216(7) 0.266(13) Uiso 1 1 d D U . . .
H79A H 0.163556 0.433335 0.721848 0.399 Uiso 1 1 calc R U . . .
H79B H 0.246104 0.448849 0.727312 0.399 Uiso 1 1 calc R U . . .
H79C H 0.209993 0.406728 0.697054 0.399 Uiso 1 1 calc R U . . .
C80 C 0.2168(16) 0.4444(8) 0.7867(7) 0.36(2) Uiso 1 1 d D U . . .
H80A H 0.169769 0.449854 0.783528 0.541 Uiso 1 1 calc R U . . .
H80B H 0.221631 0.435653 0.805187 0.541 Uiso 1 1 calc R U . . .
H80C H 0.252906 0.467176 0.795076 0.541 Uiso 1 1 calc R U . . .
Ni1A Ni 0.8438(3) 0.59855(10) 0.96114(11) 0.2281(19) Uani 0.125 1 d . U P . .
Ni2A Ni 0.7269(3) 0.65353(12) 0.97019(11) 0.2211(18) Uani 0.125 1 d . U P . .
Ni3A Ni 0.74213(19) 0.73899(10) 0.97679(9) 0.1657(12) Uani 0.125 1 d . U P . .
Ni4A Ni 0.85602(16) 0.79122(7) 0.95392(7) 0.1379(10) Uani 0.125 1 d . U P . .
Ni5A Ni 1.00762(18) 0.78237(7) 0.92174(7) 0.1446(10) Uani 0.125 1 d . U P . .
Ni6A Ni 1.1320(2) 0.73200(11) 0.92111(9) 0.1872(14) Uani 0.125 1 d . U P . .
Ni7A Ni 1.1378(3) 0.66095(11) 0.94150(11) 0.2200(19) Uani 0.125 1 d . U P . .
Ni8A Ni 1.0160(3) 0.60489(10) 0.95556(11) 0.247(2) Uani 0.125 1 d . U P . .
Cr1A Cr 0.8438(3) 0.59855(10) 0.96114(11) 0.2281(19) Uani 0.875 1 d . U P . .
Cr2A Cr 0.7269(3) 0.65353(12) 0.97019(11) 0.2211(18) Uani 0.875 1 d . U P . .
Cr3A Cr 0.74213(19) 0.73899(10) 0.97679(9) 0.1657(12) Uani 0.875 1 d . U P . .
Cr4A Cr 0.85602(16) 0.79122(7) 0.95392(7) 0.1379(10) Uani 0.875 1 d . U P . .
Cr5A Cr 1.00762(18) 0.78237(7) 0.92174(7) 0.1446(10) Uani 0.875 1 d . U P . .
Cr6A Cr 1.1320(2) 0.73200(11) 0.92111(9) 0.1872(14) Uani 0.875 1 d . U P . .
Cr7A Cr 1.1378(3) 0.66095(11) 0.94150(11) 0.2200(19) Uani 0.875 1 d . U P . .
Cr8A Cr 1.0160(3) 0.60489(10) 0.95556(11) 0.247(2) Uani 0.875 1 d . U P . .
F1A F 0.8233(8) 0.6457(3) 0.9770(3) 0.193(4) Uani 1 1 d . U . . .
F2A F 0.7616(6) 0.6883(3) 0.9553(3) 0.175(3) Uani 1 1 d . U . . .
F3A F 0.8372(5) 0.7568(2) 0.9723(2) 0.150(3) Uani 1 1 d . U . . .
F4A F 0.9237(5) 0.7613(2) 0.9293(2) 0.142(3) Uani 1 1 d . U . . .
F5A F 1.0584(5) 0.7563(2) 0.9413(2) 0.155(3) Uani 1 1 d . U . . .
F6A F 1.0869(6) 0.6868(3) 0.9220(3) 0.175(3) Uani 1 1 d . U . . .
F7A F 1.0549(8) 0.6524(3) 0.9628(3) 0.206(4) Uani 1 1 d . U . . .
F8A F 0.9254(8) 0.6135(2) 0.9441(3) 0.198(4) Uani 1 1 d . U . . .
O1A O 0.7634(11) 0.5813(5) 0.9775(5) 0.259(6) Uani 1 1 d D U . . .
O2A O 0.6844(10) 0.6179(5) 0.9871(6) 0.271(7) Uani 1 1 d D U . . .
C1A C 0.7125(13) 0.5938(8) 0.9890(9) 0.252(11) Uiso 1 1 d D U . . .
C2A C 0.6653(11) 0.5679(6) 1.0009(7) 0.267(12) Uiso 1 1 d D U . . .
C3A C 0.6221(15) 0.5901(8) 1.0246(8) 0.334(18) Uiso 1 1 d D U . . .
H3AA H 0.590197 0.597930 1.010544 0.500 Uiso 1 1 calc R U . . .
H3AB H 0.594368 0.575132 1.033351 0.500 Uiso 1 1 calc R U . . .
H3AC H 0.652760 0.612178 1.045952 0.500 Uiso 1 1 calc R U . . .
C4A C 0.6251(16) 0.5341(8) 0.9654(8) 0.37(2) Uiso 1 1 d D U . . .
H4AA H 0.658584 0.521015 0.951465 0.550 Uiso 1 1 calc R U . . .
H4AB H 0.595021 0.517277 0.971356 0.550 Uiso 1 1 calc R U . . .
H4AC H 0.595619 0.542039 0.950491 0.550 Uiso 1 1 calc R U . . .
C5A C 0.7150(15) 0.5551(9) 1.0208(8) 0.341(18) Uiso 1 1 d D U . . .
H5AA H 0.743073 0.540303 1.003961 0.511 Uiso 1 1 calc R U . . .
H5AB H 0.746597 0.576856 1.042096 0.511 Uiso 1 1 calc R U . . .
H5AC H 0.688205 0.539810 1.029495 0.511 Uiso 1 1 calc R U . . .
O3A O 0.7815(9) 0.5795(3) 0.9116(4) 0.226(6) Uani 1 1 d D U . . .
O4A O 0.7005(9) 0.6138(5) 0.9193(4) 0.250(7) Uani 1 1 d D U . . .
C6A C 0.7303(11) 0.5891(6) 0.9014(5) 0.199(9) Uiso 1 1 d D U . . .
C7A C 0.6870(11) 0.5602(6) 0.8595(5) 0.250(11) Uiso 1 1 d D U . . .
C8A C 0.7363(13) 0.5383(7) 0.8409(7) 0.312(16) Uiso 1 1 d D U . . .
H8AA H 0.777183 0.554881 0.840821 0.467 Uiso 1 1 calc R U . . .
H8AB H 0.752063 0.524875 0.853986 0.467 Uiso 1 1 calc R U . . .
H8AC H 0.712648 0.520259 0.815267 0.467 Uiso 1 1 calc R U . . .
C9A C 0.6618(16) 0.5851(8) 0.8450(8) 0.354(19) Uiso 1 1 d D U . . .
H9AA H 0.629208 0.598369 0.859631 0.531 Uiso 1 1 calc R U . . .
H9AB H 0.702389 0.603239 0.847015 0.531 Uiso 1 1 calc R U . . .
H9AC H 0.637386 0.569988 0.819007 0.531 Uiso 1 1 calc R U . . .
C10A C 0.6234(13) 0.5360(8) 0.8603(9) 0.350(19) Uiso 1 1 d D U . . .
H10G H 0.591465 0.551557 0.872947 0.525 Uiso 1 1 calc R U . . .
H10H H 0.598918 0.518008 0.834845 0.525 Uiso 1 1 calc R U . . .
H10I H 0.638333 0.522624 0.873563 0.525 Uiso 1 1 calc R U . . .
O5A O 0.6321(9) 0.6591(5) 0.9622(5) 0.246(6) Uani 1 1 d D U . . .
O6A O 0.6478(9) 0.7202(5) 0.9795(5) 0.221(5) Uani 1 1 d D U . . .
C11A C 0.6130(10) 0.6890(6) 0.9704(9) 0.246(11) Uiso 1 1 d D U . . .
C12A C 0.5317(10) 0.6841(7) 0.9718(7) 0.336(16) Uiso 1 1 d D U . . .
C13A C 0.4925(18) 0.6563(10) 0.9348(8) 0.49(3) Uiso 1 1 d D U . . .
H13D H 0.509347 0.633093 0.927433 0.740 Uiso 1 1 calc R U . . .
H13E H 0.442016 0.651589 0.934920 0.740 Uiso 1 1 calc R U . . .
H13F H 0.499678 0.665632 0.917093 0.740 Uiso 1 1 calc R U . . .
C14A C 0.5113(16) 0.7210(8) 0.9865(10) 0.351(19) Uiso 1 1 d D U . . .
H14I H 0.540213 0.737814 1.011325 0.526 Uiso 1 1 calc R U . . .
H14J H 0.518933 0.731827 0.970000 0.526 Uiso 1 1 calc R U . . .
H14K H 0.461270 0.717783 0.987827 0.526 Uiso 1 1 calc R U . . .
C15A C 0.5179(19) 0.6710(11) 0.9996(10) 0.43(3) Uiso 1 1 d D U . . .
H15D H 0.544453 0.689852 1.024356 0.648 Uiso 1 1 calc R U . . .
H15E H 0.467294 0.667323 0.999576 0.648 Uiso 1 1 calc R U . . .
H15F H 0.533064 0.647430 0.992959 0.648 Uiso 1 1 calc R U . . .
O7A O 0.7445(8) 0.6898(4) 1.0208(3) 0.202(5) Uani 1 1 d D U . . .
O8A O 0.7854(8) 0.7454(4) 1.0261(3) 0.189(5) Uani 1 1 d D U . . .
C16A C 0.7736(11) 0.7231(5) 1.0382(5) 0.205(9) Uiso 1 1 d D U . . .
C17A C 0.8136(11) 0.7358(6) 1.0792(5) 0.309(15) Uiso 1 1 d D U . . .
C18A C 0.8372(14) 0.7763(6) 1.1000(7) 0.287(14) Uiso 1 1 d D U . . .
H18E H 0.869494 0.784831 1.087725 0.430 Uiso 1 1 calc R U . . .
H18F H 0.796137 0.787894 1.101105 0.430 Uiso 1 1 calc R U . . .
H18G H 0.861638 0.783530 1.125261 0.430 Uiso 1 1 calc R U . . .
C19A C 0.7636(11) 0.7183(7) 1.0945(6) 0.241(11) Uiso 1 1 d D U . . .
H19E H 0.751299 0.691238 1.078543 0.361 Uiso 1 1 calc R U . . .
H19F H 0.786209 0.723994 1.119569 0.361 Uiso 1 1 calc R U . . .
H19G H 0.720707 0.728358 1.095413 0.361 Uiso 1 1 calc R U . . .
C20A C 0.8812(11) 0.7215(7) 1.0799(6) 0.279(14) Uiso 1 1 d D U . . .
H20G H 0.870052 0.694185 1.066334 0.418 Uiso 1 1 calc R U . . .
H20H H 0.912901 0.731215 1.068125 0.418 Uiso 1 1 calc R U . . .
H20I H 0.904457 0.729946 1.105614 0.418 Uiso 1 1 calc R U . . .
O9A O 0.7243(8) 0.7900(4) 1.0036(4) 0.201(5) Uani 1 1 d D U . . .
O10A O 0.7946(7) 0.8220(3) 0.9832(3) 0.160(4) Uani 1 1 d D U . . .
C21A C 0.7463(10) 0.8164(5) 0.9982(6) 0.188(8) Uiso 1 1 d D U . . .
C22A C 0.7161(10) 0.8518(5) 1.0224(5) 0.212(9) Uiso 1 1 d D U . . .
C23A C 0.7688(12) 0.8754(7) 1.0569(6) 0.257(12) Uiso 1 1 d D U . . .
H23E H 0.777371 0.861242 1.070238 0.385 Uiso 1 1 calc R U . . .
H23F H 0.812985 0.883523 1.051124 0.385 Uiso 1 1 calc R U . . .
H23G H 0.751168 0.897356 1.072460 0.385 Uiso 1 1 calc R U . . .
C24A C 0.6976(13) 0.8695(7) 0.9992(7) 0.275(13) Uiso 1 1 d D U . . .
H24E H 0.662309 0.851620 0.976930 0.413 Uiso 1 1 calc R U . . .
H24F H 0.678303 0.891319 1.013348 0.413 Uiso 1 1 calc R U . . .
H24G H 0.740121 0.877485 0.992012 0.413 Uiso 1 1 calc R U . . .
C25A C 0.6469(11) 0.8369(8) 1.0288(8) 0.307(16) Uiso 1 1 d D U . . .
H25E H 0.613796 0.821372 1.004970 0.460 Uiso 1 1 calc R U . . .
H25F H 0.655182 0.821938 1.041310 0.460 Uiso 1 1 calc R U . . .
H25G H 0.626963 0.857852 1.044374 0.460 Uiso 1 1 calc R U . . .
O11A O 0.6988(7) 0.7308(4) 0.9272(4) 0.191(5) Uani 1 1 d D U . . .
O12A O 0.7804(6) 0.7608(3) 0.9096(3) 0.150(4) Uani 1 1 d D U . . .
C26A C 0.7214(8) 0.7451(6) 0.9087(5) 0.158(7) Uiso 1 1 d D U . . .
C27A C 0.6585(10) 0.7424(6) 0.8779(5) 0.243(11) Uiso 1 1 d D U . . .
C28A C 0.6050(13) 0.7087(7) 0.8661(7) 0.346(19) Uiso 1 1 d D U . . .
H28G H 0.589262 0.708901 0.887823 0.518 Uiso 1 1 calc R U . . .
H28H H 0.564652 0.707772 0.848790 0.518 Uiso 1 1 calc R U . . .
H28I H 0.625168 0.686716 0.853877 0.518 Uiso 1 1 calc R U . . .
C29A C 0.6859(14) 0.7449(8) 0.8472(6) 0.283(14) Uiso 1 1 d D U . . .
H29D H 0.721436 0.768088 0.857092 0.425 Uiso 1 1 calc R U . . .
H29E H 0.707497 0.723534 0.834615 0.425 Uiso 1 1 calc R U . . .
H29F H 0.646980 0.744590 0.829528 0.425 Uiso 1 1 calc R U . . .
C30A C 0.6283(15) 0.7766(7) 0.8965(8) 0.326(17) Uiso 1 1 d D U . . .
H30I H 0.664863 0.799020 0.904240 0.489 Uiso 1 1 calc R U . . .
H30J H 0.588303 0.775825 0.879053 0.489 Uiso 1 1 calc R U . . .
H30K H 0.612294 0.777231 0.918269 0.489 Uiso 1 1 calc R U . . .
O13A O 0.8748(7) 0.8259(3) 0.9320(4) 0.165(4) Uani 1 1 d D U . . .
O14A O 0.9587(7) 0.8068(3) 0.8997(3) 0.159(4) Uani 1 1 d D U . . .
C31A C 0.9143(10) 0.8251(6) 0.9107(6) 0.177(8) Uiso 1 1 d D U . . .
C32A C 0.8973(12) 0.8491(6) 0.8900(6) 0.258(12) Uiso 1 1 d D U . . .
C33A C 0.875(2) 0.8236(10) 0.8504(6) 0.49(3) Uiso 1 1 d D U . . .
H33E H 0.830847 0.806174 0.845689 0.742 Uiso 1 1 calc R U . . .
H33F H 0.867231 0.837921 0.837102 0.742 Uiso 1 1 calc R U . . .
H33G H 0.911638 0.809689 0.841809 0.742 Uiso 1 1 calc R U . . .
C34A C 0.9639(13) 0.8765(8) 0.8993(9) 0.328(17) Uiso 1 1 d D U . . .
H34E H 0.976668 0.892895 0.926200 0.493 Uiso 1 1 calc R U . . .
H34F H 1.001734 0.863184 0.891361 0.493 Uiso 1 1 calc R U . . .
H34G H 0.957327 0.891416 0.886653 0.493 Uiso 1 1 calc R U . . .
C35A C 0.8418(13) 0.8695(8) 0.9053(9) 0.327(17) Uiso 1 1 d D U . . .
H35D H 0.858890 0.886260 0.931912 0.490 Uiso 1 1 calc R U . . .
H35E H 0.830881 0.884100 0.892706 0.490 Uiso 1 1 calc R U . . .
H35F H 0.798988 0.851539 0.901306 0.490 Uiso 1 1 calc R U . . .
O15A O 0.9376(6) 0.8232(3) 0.9970(3) 0.137(3) Uani 1 1 d D U . . .
O16A O 1.0285(6) 0.8246(3) 0.9703(3) 0.150(4) Uani 1 1 d D U . . .
C36A C 0.9979(7) 0.8347(4) 0.9964(4) 0.126(5) Uiso 1 1 d D U . . .
C37A C 1.0434(8) 0.8700(4) 1.0330(4) 0.165(7) Uiso 1 1 d D U . . .
C38A C 1.0641(11) 0.9006(5) 1.0244(6) 0.222(10) Uiso 1 1 d D U . . .
H38E H 1.092975 0.892888 1.005594 0.334 Uiso 1 1 calc R U . . .
H38F H 1.021614 0.906617 1.014953 0.334 Uiso 1 1 calc R U . . .
H38G H 1.091444 0.922672 1.046946 0.334 Uiso 1 1 calc R U . . .
C39A C 0.9994(10) 0.8811(6) 1.0616(5) 0.197(8) Uiso 1 1 d D U . . .
H39E H 0.986056 0.860515 1.067019 0.296 Uiso 1 1 calc R U . . .
H39F H 1.026493 0.903119 1.084275 0.296 Uiso 1 1 calc R U . . .
H39G H 0.956663 0.887064 1.052282 0.296 Uiso 1 1 calc R U . . .
C40A C 1.1074(9) 0.8587(6) 1.0455(5) 0.194(8) Uiso 1 1 d D U . . .
H40D H 1.092608 0.838388 1.051121 0.292 Uiso 1 1 calc R U . . .
H40E H 1.134232 0.850324 1.025824 0.292 Uiso 1 1 calc R U . . .
H40F H 1.137232 0.880137 1.067837 0.292 Uiso 1 1 calc R U . . .
O17A O 1.0952(7) 0.8052(3) 0.9134(3) 0.161(4) Uani 1 1 d D U . . .
O18A O 1.1799(7) 0.7759(4) 0.9208(4) 0.194(5) Uani 1 1 d D U . . .
C41A C 1.1564(8) 0.8002(5) 0.9163(5) 0.150(6) Uiso 1 1 d D U . . .
C42A C 1.2134(10) 0.8286(6) 0.9122(6) 0.246(11) Uiso 1 1 d D U . . .
C43A C 1.1787(15) 0.8443(8) 0.8911(8) 0.322(17) Uiso 1 1 d D U . . .
H43D H 1.150528 0.824083 0.867476 0.484 Uiso 1 1 calc R U . . .
H43E H 1.147783 0.859573 0.905241 0.484 Uiso 1 1 calc R U . . .
H43F H 1.214459 0.859870 0.886429 0.484 Uiso 1 1 calc R U . . .
C44A C 1.2587(18) 0.8554(9) 0.9491(8) 0.47(3) Uiso 1 1 d D U . . .
H44D H 1.279064 0.841592 0.960697 0.706 Uiso 1 1 calc R U . . .
H44E H 1.296735 0.871253 0.946134 0.706 Uiso 1 1 calc R U . . .
H44F H 1.230059 0.870955 0.964945 0.706 Uiso 1 1 calc R U . . .
C45A C 1.2648(14) 0.8072(8) 0.8911(8) 0.334(18) Uiso 1 1 d D U . . .
H45D H 1.288542 0.796402 0.905080 0.501 Uiso 1 1 calc R U . . .
H45E H 1.238861 0.787146 0.866767 0.501 Uiso 1 1 calc R U . . .
H45F H 1.300012 0.824195 0.887830 0.501 Uiso 1 1 calc R U . . .
O19A O 0.9896(6) 0.7405(3) 0.8714(3) 0.146(4) Uani 1 1 d D U . . .
O20A O 1.0783(7) 0.7118(4) 0.8709(3) 0.182(5) Uani 1 1 d D U . . .
C46A C 1.0292(8) 0.7199(4) 0.8568(3) 0.128(5) Uiso 1 1 d D U . . .
C47A C 1.0105(8) 0.6988(4) 0.8127(4) 0.151(6) Uiso 1 1 d D U . . .
C48A C 0.9417(8) 0.7018(5) 0.7972(5) 0.167(7) Uiso 1 1 d D U . . .
H48D H 0.941264 0.728164 0.805332 0.250 Uiso 1 1 calc R U . . .
H48E H 0.932923 0.688205 0.770106 0.250 Uiso 1 1 calc R U . . .
H48F H 0.904821 0.691165 0.805882 0.250 Uiso 1 1 calc R U . . .
C49A C 1.0131(14) 0.6584(5) 0.8007(7) 0.296(15) Uiso 1 1 d D U . . .
H49D H 1.059689 0.657013 0.811410 0.444 Uiso 1 1 calc R U . . .
H49E H 0.976599 0.647500 0.809398 0.444 Uiso 1 1 calc R U . . .
H49F H 1.004700 0.644540 0.773622 0.444 Uiso 1 1 calc R U . . .
C50A C 1.0731(9) 0.7154(6) 0.8027(6) 0.209(9) Uiso 1 1 d D U . . .
H50D H 1.116717 0.712088 0.814270 0.314 Uiso 1 1 calc R U . . .
H50E H 1.068024 0.702935 0.775737 0.314 Uiso 1 1 calc R U . . .
H50F H 1.074978 0.742138 0.811716 0.314 Uiso 1 1 calc R U . . .
O21A O 1.2063(9) 0.7085(5) 0.9020(4) 0.223(5) Uani 1 1 d D U . . .
O22A O 1.2191(9) 0.6657(4) 0.9191(5) 0.234(6) Uani 1 1 d D U . . .
C51A C 1.2268(13) 0.6799(6) 0.8990(7) 0.214(9) Uiso 1 1 d D U . . .
C52A C 1.2820(12) 0.6674(7) 0.8737(7) 0.302(14) Uiso 1 1 d D U . . .
C53A C 1.2495(19) 0.6536(11) 0.8347(7) 0.43(3) Uiso 1 1 d D U . . .
H53D H 1.211880 0.631472 0.826415 0.641 Uiso 1 1 calc R U . . .
H53E H 1.229488 0.673047 0.831872 0.641 Uiso 1 1 calc R U . . .
H53F H 1.285361 0.646947 0.819626 0.641 Uiso 1 1 calc R U . . .
C54A C 1.3394(15) 0.7011(8) 0.8865(9) 0.37(2) Uiso 1 1 d D U . . .
H54D H 1.361001 0.710183 0.912599 0.552 Uiso 1 1 calc R U . . .
H54E H 1.375435 0.694518 0.871523 0.552 Uiso 1 1 calc R U . . .
H54F H 1.319562 0.720618 0.883769 0.552 Uiso 1 1 calc R U . . .
C55A C 1.313(2) 0.6379(10) 0.8788(12) 0.50(3) Uiso 1 1 d D U . . .
H55D H 1.334237 0.647623 0.904970 0.748 Uiso 1 1 calc R U . . .
H55E H 1.275138 0.615866 0.870733 0.748 Uiso 1 1 calc R U . . .
H55F H 1.348768 0.631075 0.863875 0.748 Uiso 1 1 calc R U . . .
O23A O 1.1903(7) 0.7517(4) 0.9697(3) 0.189(5) Uani 1 1 d D U . . .
O24A O 1.1833(8) 0.7065(4) 0.9864(3) 0.201(5) Uani 1 1 d D U . . .
C56A C 1.2048(10) 0.7382(5) 0.9907(5) 0.188(8) Uiso 1 1 d D U . . .
C57A C 1.2671(9) 0.7644(5) 1.0257(4) 0.186(8) Uiso 1 1 d D U . . .
C58A C 1.3315(10) 0.7714(6) 1.0135(6) 0.230(10) Uiso 1 1 d D U . . .
H58D H 1.346184 0.747882 0.999995 0.345 Uiso 1 1 calc R U . . .
H58E H 1.322794 0.782617 0.997247 0.345 Uiso 1 1 calc R U . . .
H58F H 1.368858 0.788596 1.035180 0.345 Uiso 1 1 calc R U . . .
C59A C 1.2408(11) 0.7988(5) 1.0466(6) 0.218(10) Uiso 1 1 d D U . . .
H59D H 1.197436 0.792360 1.054047 0.328 Uiso 1 1 calc R U . . .
H59E H 1.276800 0.816405 1.068752 0.328 Uiso 1 1 calc R U . . .
H59F H 1.230736 0.810425 1.030819 0.328 Uiso 1 1 calc R U . . .
C60A C 1.2763(11) 0.7465(6) 1.0510(5) 0.214(9) Uiso 1 1 d D U . . .
H60D H 1.231596 0.742312 1.058362 0.320 Uiso 1 1 calc R U . . .
H60E H 1.290048 0.722629 1.037673 0.320 Uiso 1 1 calc R U . . .
H60F H 1.313100 0.763184 1.073079 0.320 Uiso 1 1 calc R U . . .
O25A O 1.1962(10) 0.6360(5) 0.9596(5) 0.267(7) Uani 1 1 d D U . . .
O26A O 1.1149(10) 0.5974(5) 0.9674(6) 0.276(7) Uani 1 1 d D U . . .
C61A C 1.1751(11) 0.6106(9) 0.9664(12) 0.301(13) Uiso 1 1 d D U . . .
C62A C 1.2355(12) 0.5912(7) 0.9744(8) 0.40(2) Uiso 1 1 d D U . . .
C63A C 1.2210(17) 0.5790(10) 1.0013(9) 0.357(19) Uiso 1 1 d D U . . .
H63D H 1.221007 0.600720 1.024805 0.535 Uiso 1 1 calc R U . . .
H63E H 1.174668 0.561871 0.992040 0.535 Uiso 1 1 calc R U . . .
H63F H 1.257513 0.566164 1.005273 0.535 Uiso 1 1 calc R U . . .
C64A C 1.236(3) 0.5591(11) 0.9377(10) 0.68(5) Uiso 1 1 d D U . . .
H64D H 1.246231 0.568462 0.920379 1.019 Uiso 1 1 calc R U . . .
H64E H 1.272939 0.546042 0.940982 1.019 Uiso 1 1 calc R U . . .
H64F H 1.190094 0.541749 0.927749 1.019 Uiso 1 1 calc R U . . .
C65A C 1.3069(13) 0.6174(9) 0.9881(10) 0.37(2) Uiso 1 1 d D U . . .
H65D H 1.316114 0.625397 0.969760 0.548 Uiso 1 1 calc R U . . .
H65E H 1.307345 0.639222 1.011628 0.548 Uiso 1 1 calc R U . . .
H65F H 1.343470 0.604540 0.991962 0.548 Uiso 1 1 calc R U . . .
O27A O 1.0999(9) 0.6146(4) 0.8946(4) 0.220(6) Uani 1 1 d D U . . .
O28A O 1.0126(10) 0.5800(4) 0.9023(4) 0.247(6) Uani 1 1 d D U . . .
C66A C 1.0487(11) 0.5885(6) 0.8838(5) 0.196(9) Uiso 1 1 d D U . . .
C67A C 1.0349(10) 0.5574(5) 0.8419(5) 0.231(10) Uiso 1 1 d D U . . .
C68A C 1.0422(13) 0.5756(7) 0.8183(6) 0.257(12) Uiso 1 1 d D U . . .
H68D H 1.088706 0.592415 0.826898 0.386 Uiso 1 1 calc R U . . .
H68E H 1.037446 0.556457 0.792521 0.386 Uiso 1 1 calc R U . . .
H68F H 1.005217 0.589812 0.819687 0.386 Uiso 1 1 calc R U . . .
C69A C 0.9662(10) 0.5308(6) 0.8318(6) 0.240(11) Uiso 1 1 d D U . . .
H69D H 0.966146 0.520201 0.848803 0.360 Uiso 1 1 calc R U . . .
H69E H 0.927556 0.544091 0.833507 0.360 Uiso 1 1 calc R U . . .
H69F H 0.959785 0.510737 0.806341 0.360 Uiso 1 1 calc R U . . .
C70A C 1.0934(14) 0.5361(8) 0.8395(9) 0.39(2) Uiso 1 1 d D U . . .
H70D H 1.089666 0.523808 0.854951 0.583 Uiso 1 1 calc R U . . .
H70E H 1.089097 0.517262 0.813671 0.583 Uiso 1 1 calc R U . . .
H70F H 1.139388 0.553472 0.848211 0.583 Uiso 1 1 calc R U . . .
O29A O 0.9726(11) 0.5529(4) 0.9506(5) 0.268(7) Uani 1 1 d D U . . .
O30A O 0.8557(10) 0.5474(4) 0.9438(5) 0.268(7) Uani 1 1 d D U . . .
C71A C 0.9112(11) 0.5369(5) 0.9428(9) 0.236(11) Uiso 1 1 d D U . . .
C72A C 0.9038(11) 0.4931(5) 0.9316(6) 0.255(12) Uiso 1 1 d D U . . .
C73A C 0.9753(12) 0.4870(8) 0.9343(8) 0.322(17) Uiso 1 1 d D U . . .
H73D H 0.997422 0.492288 0.916676 0.483 Uiso 1 1 calc R U . . .
H73E H 1.002662 0.503667 0.959543 0.483 Uiso 1 1 calc R U . . .
H73F H 0.974002 0.461037 0.928556 0.483 Uiso 1 1 calc R U . . .
C74A C 0.8665(15) 0.4857(8) 0.9576(8) 0.319(17) Uiso 1 1 d D U . . .
H74D H 0.818675 0.490258 0.954642 0.479 Uiso 1 1 calc R U . . .
H74E H 0.863822 0.459724 0.952119 0.479 Uiso 1 1 calc R U . . .
H74F H 0.892481 0.502354 0.983106 0.479 Uiso 1 1 calc R U . . .
C75A C 0.8560(15) 0.4721(9) 0.8943(7) 0.37(2) Uiso 1 1 d D U . . .
H75D H 0.809486 0.478435 0.895891 0.556 Uiso 1 1 calc R U . . .
H75E H 0.875953 0.478775 0.876943 0.556 Uiso 1 1 calc R U . . .
H75F H 0.851123 0.445259 0.885570 0.556 Uiso 1 1 calc R U . . .
O31A O 1.0144(10) 0.6273(4) 1.0092(3) 0.219(6) Uani 1 1 d D U . . .
O32A O 0.8983(10) 0.6154(4) 1.0107(4) 0.240(6) Uani 1 1 d D U . . .
C76A C 0.9632(11) 0.6270(8) 1.0230(5) 0.210(10) Uiso 1 1 d D U . . .
C77A C 0.9881(12) 0.6347(6) 1.0650(5) 0.273(13) Uiso 1 1 d D U . . .
C78A C 1.0370(17) 0.6113(9) 1.0660(9) 0.38(2) Uiso 1 1 d D U . . .
H78D H 1.075925 0.615201 1.054421 0.570 Uiso 1 1 calc R U . . .
H78E H 1.055966 0.617905 1.091830 0.570 Uiso 1 1 calc R U . . .
H78F H 1.012244 0.585056 1.052496 0.570 Uiso 1 1 calc R U . . .
C79A C 1.0281(16) 0.6744(6) 1.0867(8) 0.36(2) Uiso 1 1 d D U . . .
H79D H 0.996565 0.691012 1.086637 0.544 Uiso 1 1 calc R U . . .
H79E H 1.046222 0.679936 1.112320 0.544 Uiso 1 1 calc R U . . .
H79F H 1.067659 0.678103 1.075491 0.544 Uiso 1 1 calc R U . . .
C80A C 0.9255(15) 0.6324(10) 1.0815(9) 0.40(2) Uiso 1 1 d D U . . .
H80D H 0.896508 0.649260 1.079196 0.600 Uiso 1 1 calc R U . . .
H80E H 0.897495 0.606727 1.068403 0.600 Uiso 1 1 calc R U . . .
H80F H 0.941218 0.639576 1.107737 0.600 Uiso 1 1 calc R U . . .
Ni1B Ni 0.52029(14) 0.95445(7) 0.86429(6) 0.1229(8) Uani 0.125 1 d . U P . .
Ni2B Ni 0.36306(15) 0.95776(10) 0.82198(7) 0.1484(11) Uani 0.125 1 d . U P . .
Ni3B Ni 0.30117(14) 0.95089(7) 0.73827(6) 0.1222(8) Uani 0.125 1 d . U P . .
Ni4B Ni 0.38005(13) 0.96555(6) 0.67579(6) 0.1141(8) Uani 0.125 1 d . U P . .
Ni5B Ni 0.55083(12) 0.98814(6) 0.67300(6) 0.1070(7) Uani 0.125 1 d . U P . .
Ni6B Ni 0.70724(13) 0.98117(8) 0.71221(7) 0.1273(9) Uani 0.125 1 d . U P . .
Ni7B Ni 0.75865(14) 0.95726(7) 0.77841(7) 0.1246(8) Uani 0.125 1 d . U P . .
Ni8B Ni 0.68776(14) 0.95790(6) 0.84958(6) 0.1179(8) Uani 0.125 1 d . U P . .
Cr1B Cr 0.52029(14) 0.95445(7) 0.86429(6) 0.1229(8) Uani 0.875 1 d . U P . .
Cr2B Cr 0.36306(15) 0.95776(10) 0.82198(7) 0.1484(11) Uani 0.875 1 d . U P . .
Cr3B Cr 0.30117(14) 0.95089(7) 0.73827(6) 0.1222(8) Uani 0.875 1 d . U P . .
Cr4B Cr 0.38005(13) 0.96555(6) 0.67579(6) 0.1141(8) Uani 0.875 1 d . U P . .
Cr5B Cr 0.55083(12) 0.98814(6) 0.67300(6) 0.1070(7) Uani 0.875 1 d . U P . .
Cr6B Cr 0.70724(13) 0.98117(8) 0.71221(7) 0.1273(9) Uani 0.875 1 d . U P . .
Cr7B Cr 0.75865(14) 0.95726(7) 0.77841(7) 0.1246(8) Uani 0.875 1 d . U P . .
Cr8B Cr 0.68776(14) 0.95790(6) 0.84958(6) 0.1179(8) Uani 0.875 1 d . U P . .
F1B F 0.4643(4) 0.9706(2) 0.83387(18) 0.115(2) Uani 1 1 d . U . . .
F2B F 0.3651(4) 0.9425(2) 0.77031(19) 0.117(2) Uani 1 1 d . U . . .
F3B F 0.3762(4) 0.97417(19) 0.72655(18) 0.109(2) Uani 1 1 d . U . . .
F4B F 0.4754(4) 0.96043(18) 0.68303(17) 0.104(2) Uani 1 1 d . U . . .
F5B F 0.6122(4) 0.9927(2) 0.71539(19) 0.116(2) Uani 1 1 d . U . . .
F6B F 0.6870(4) 0.9562(2) 0.7418(2) 0.127(2) Uani 1 1 d . U . . .
F7B F 0.6964(4) 0.97374(19) 0.8122(2) 0.114(2) Uani 1 1 d . U . . .
F8B F 0.5854(4) 0.94506(19) 0.83177(19) 0.116(2) Uani 1 1 d . U . . .
O1B O 0.4552(5) 0.9638(3) 0.8984(3) 0.135(3) Uani 1 1 d D U . . .
O2B O 0.3577(6) 0.9740(4) 0.8730(3) 0.172(4) Uani 1 1 d D U . . .
C1B C 0.3961(8) 0.9709(5) 0.8972(4) 0.135(5) Uiso 1 1 d D U . . .
C2B C 0.3687(8) 0.9828(4) 0.9344(4) 0.150(6) Uiso 1 1 d D U . . .
C3B C 0.4252(8) 0.9898(5) 0.9655(4) 0.173(7) Uiso 1 1 d D U . . .
H3BA H 0.463644 1.010022 0.969531 0.260 Uiso 1 1 calc R U . . .
H3BB H 0.406144 0.996833 0.987990 0.260 Uiso 1 1 calc R U . . .
H3BC H 0.443299 0.967056 0.959626 0.260 Uiso 1 1 calc R U . . .
C4B C 0.3079(9) 0.9524(5) 0.9262(6) 0.208(9) Uiso 1 1 d D U . . .
H4BA H 0.272297 0.949110 0.905416 0.312 Uiso 1 1 calc R U . . .
H4BB H 0.324280 0.929134 0.919783 0.312 Uiso 1 1 calc R U . . .
H4BC H 0.287125 0.958911 0.948147 0.312 Uiso 1 1 calc R U . . .
C5B C 0.3418(10) 1.0178(5) 0.9427(6) 0.209(9) Uiso 1 1 d D U . . .
H5BA H 0.304329 1.012933 0.921896 0.314 Uiso 1 1 calc R U . . .
H5BB H 0.322879 1.025463 0.965260 0.314 Uiso 1 1 calc R U . . .
H5BC H 0.380596 1.037637 0.946276 0.314 Uiso 1 1 calc R U . . .
O3B O 0.4673(6) 0.9025(3) 0.8338(3) 0.140(3) Uani 1 1 d D U . . .
O4B O 0.3618(6) 0.9069(3) 0.8125(3) 0.151(4) Uani 1 1 d D U . . .
C6B C 0.4045(8) 0.8903(4) 0.8183(5) 0.131(5) Uiso 1 1 d D U . . .
C7B C 0.3749(9) 0.8476(4) 0.8062(5) 0.188(8) Uiso 1 1 d D U . . .
C8B C 0.4314(11) 0.8273(6) 0.8052(6) 0.252(12) Uiso 1 1 d D U . . .
H8BA H 0.459338 0.828491 0.787556 0.377 Uiso 1 1 calc R U . . .
H8BB H 0.461971 0.838637 0.829977 0.377 Uiso 1 1 calc R U . . .
H8BC H 0.410707 0.801179 0.797557 0.377 Uiso 1 1 calc R U . . .
C9B C 0.3288(11) 0.8475(6) 0.8325(6) 0.235(11) Uiso 1 1 d D U . . .
H9BA H 0.292307 0.861530 0.831786 0.353 Uiso 1 1 calc R U . . .
H9BB H 0.306319 0.821743 0.825327 0.353 Uiso 1 1 calc R U . . .
H9BC H 0.357582 0.859201 0.857747 0.353 Uiso 1 1 calc R U . . .
C10B C 0.3258(13) 0.8285(7) 0.7681(6) 0.302(15) Uiso 1 1 d D U . . .
H10J H 0.287715 0.841855 0.768497 0.453 Uiso 1 1 calc R U . . .
H10K H 0.352532 0.828565 0.749630 0.453 Uiso 1 1 calc R U . . .
H10L H 0.305502 0.802648 0.761759 0.453 Uiso 1 1 calc R U . . .
O5B O 0.2618(6) 0.9443(4) 0.8105(3) 0.170(4) Uani 1 1 d D U . . .
O6B O 0.2236(5) 0.9271(3) 0.7503(3) 0.137(3) Uani 1 1 d D U . . .
C11B C 0.2194(8) 0.9282(5) 0.7807(4) 0.155(6) Uiso 1 1 d D U . . .
C12B C 0.1408(9) 0.9140(6) 0.7832(6) 0.256(12) Uiso 1 1 d D U . . .
C13B C 0.1037(14) 0.8834(7) 0.7477(6) 0.337(18) Uiso 1 1 d D U . . .
H13G H 0.128611 0.862796 0.740865 0.506 Uiso 1 1 calc R U . . .
H13H H 0.055532 0.874821 0.749234 0.506 Uiso 1 1 calc R U . . .
H13I H 0.101793 0.891692 0.728783 0.506 Uiso 1 1 calc R U . . .
C14B C 0.1093(14) 0.9475(7) 0.7973(8) 0.309(16) Uiso 1 1 d D U . . .
H14L H 0.138214 0.966496 0.821352 0.464 Uiso 1 1 calc R U . . .
H14M H 0.107543 0.957429 0.779688 0.464 Uiso 1 1 calc R U . . .
H14N H 0.061282 0.940558 0.800139 0.464 Uiso 1 1 calc R U . . .
C15B C 0.1464(11) 0.9006(6) 0.8117(6) 0.230(10) Uiso 1 1 d D U . . .
H15G H 0.171505 0.921353 0.835811 0.345 Uiso 1 1 calc R U . . .
H15H H 0.098890 0.891352 0.813521 0.345 Uiso 1 1 calc R U . . .
H15I H 0.172388 0.880485 0.804345 0.345 Uiso 1 1 calc R U . . .
O7B O 0.3614(6) 1.0101(3) 0.8307(3) 0.150(4) Uani 1 1 d D U . . .
O8B O 0.2974(5) 0.9989(3) 0.7765(3) 0.132(3) Uani 1 1 d D U . . .
C16B C 0.3271(9) 1.0191(4) 0.8099(4) 0.154(6) Uiso 1 1 d D U . . .
C17B C 0.3035(11) 1.0566(5) 0.8331(5) 0.253(12) Uiso 1 1 d D U . . .
C18B C 0.3596(9) 1.0858(6) 0.8628(6) 0.245(11) Uiso 1 1 d D U . . .
H18H H 0.382671 1.075545 0.877583 0.368 Uiso 1 1 calc R U . . .
H18I H 0.394448 1.095040 0.852164 0.368 Uiso 1 1 calc R U . . .
H18J H 0.339270 1.106347 0.878772 0.368 Uiso 1 1 calc R U . . .
C19B C 0.2470(16) 1.0455(10) 0.8507(9) 0.45(3) Uiso 1 1 d D U . . .
H19H H 0.208662 1.025886 0.831238 0.681 Uiso 1 1 calc R U . . .
H19I H 0.267813 1.036194 0.866907 0.681 Uiso 1 1 calc R U . . .
H19J H 0.228147 1.067299 0.865331 0.681 Uiso 1 1 calc R U . . .
C20B C 0.2639(12) 1.0686(7) 0.8084(6) 0.246(11) Uiso 1 1 d D U . . .
H20J H 0.227507 1.047406 0.789319 0.369 Uiso 1 1 calc R U . . .
H20K H 0.241528 1.088773 0.823155 0.369 Uiso 1 1 calc R U . . .
H20L H 0.296706 1.077467 0.796547 0.369 Uiso 1 1 calc R U . . .
O9B O 0.2303(5) 0.9595(3) 0.7070(2) 0.122(3) Uani 1 1 d D U . . .
O10B O 0.2825(6) 0.9716(3) 0.6680(3) 0.137(3) Uani 1 1 d D U . . .
C21B C 0.2325(7) 0.9673(4) 0.6818(4) 0.118(5) Uiso 1 1 d D U . . .
C22B C 0.1655(7) 0.9786(4) 0.6686(4) 0.135(5) Uiso 1 1 d D U . . .
C23B C 0.1695(13) 1.0178(5) 0.6928(6) 0.267(13) Uiso 1 1 d D U . . .
H23H H 0.210644 1.032835 0.690836 0.401 Uiso 1 1 calc R U . . .
H23I H 0.126438 1.024881 0.685541 0.401 Uiso 1 1 calc R U . . .
H23J H 0.174186 1.022325 0.718467 0.401 Uiso 1 1 calc R U . . .
C24B C 0.1046(11) 0.9542(7) 0.6700(7) 0.284(14) Uiso 1 1 d D U . . .
H24H H 0.104268 0.928098 0.653223 0.426 Uiso 1 1 calc R U . . .
H24I H 0.108478 0.957885 0.695398 0.426 Uiso 1 1 calc R U . . .
H24J H 0.060730 0.960441 0.662473 0.426 Uiso 1 1 calc R U . . .
C25B C 0.1624(11) 0.9726(7) 0.6296(5) 0.228(10) Uiso 1 1 d D U . . .
H25H H 0.159706 0.946198 0.612968 0.343 Uiso 1 1 calc R U . . .
H25I H 0.120540 0.980145 0.621720 0.343 Uiso 1 1 calc R U . . .
H25J H 0.204975 0.987684 0.628876 0.343 Uiso 1 1 calc R U . . .
O11B O 0.3029(5) 0.9026(3) 0.6983(2) 0.124(3) Uani 1 1 d D U . . .
O12B O 0.3477(5) 0.9117(2) 0.6562(2) 0.122(3) Uani 1 1 d D U . . .
C26B C 0.3203(7) 0.8929(3) 0.6688(4) 0.109(4) Uiso 1 1 d D U . . .
C27B C 0.3015(7) 0.8500(3) 0.6420(4) 0.129(5) Uiso 1 1 d D U . . .
C28B C 0.3477(10) 0.8370(6) 0.6155(5) 0.200(9) Uiso 1 1 d D U . . .
H28J H 0.348224 0.850849 0.601466 0.301 Uiso 1 1 calc R U . . .
H28K H 0.395748 0.841019 0.629005 0.301 Uiso 1 1 calc R U . . .
H28L H 0.330002 0.810277 0.598450 0.301 Uiso 1 1 calc R U . . .
C29B C 0.2996(12) 0.8293(6) 0.6639(6) 0.239(11) Uiso 1 1 d D U . . .
H29G H 0.268476 0.838365 0.681425 0.359 Uiso 1 1 calc R U . . .
H29H H 0.281638 0.802544 0.647101 0.359 Uiso 1 1 calc R U . . .
H29I H 0.347385 0.833285 0.677656 0.359 Uiso 1 1 calc R U . . .
C30B C 0.2251(8) 0.8418(6) 0.6231(5) 0.211(9) Uiso 1 1 d D U . . .
H30L H 0.196470 0.851029 0.641893 0.317 Uiso 1 1 calc R U . . .
H30M H 0.221079 0.854300 0.607753 0.317 Uiso 1 1 calc R U . . .
H30N H 0.208164 0.814828 0.607439 0.317 Uiso 1 1 calc R U . . .
O13B O 0.3786(5) 0.9565(3) 0.6250(2) 0.123(3) Uani 1 1 d D U . . .
O14B O 0.4881(5) 0.9842(3) 0.6295(2) 0.120(3) Uani 1 1 d D U . . .
C31B C 0.4259(7) 0.9680(4) 0.6136(3) 0.100(4) Uiso 1 1 d D U . . .
C32B C 0.4037(7) 0.9598(4) 0.5724(3) 0.127(5) Uiso 1 1 d D U . . .
C33B C 0.4012(9) 0.9196(4) 0.5487(4) 0.166(7) Uiso 1 1 d D U . . .
H33H H 0.364513 0.904620 0.553465 0.249 Uiso 1 1 calc R U . . .
H33I H 0.390421 0.913629 0.522543 0.249 Uiso 1 1 calc R U . . .
H33J H 0.447150 0.914099 0.554415 0.249 Uiso 1 1 calc R U . . .
C34B C 0.3326(9) 0.9678(6) 0.5657(6) 0.226(10) Uiso 1 1 d D U . . .
H34H H 0.334387 0.994387 0.581411 0.338 Uiso 1 1 calc R U . . .
H34I H 0.318380 0.961457 0.539611 0.338 Uiso 1 1 calc R U . . .
H34J H 0.298240 0.952878 0.571799 0.338 Uiso 1 1 calc R U . . .
C35B C 0.4595(11) 0.9824(6) 0.5650(6) 0.245(11) Uiso 1 1 d D U . . .
H35G H 0.461305 1.008998 0.580589 0.368 Uiso 1 1 calc R U . . .
H35H H 0.505306 0.976798 0.570703 0.368 Uiso 1 1 calc R U . . .
H35I H 0.448578 0.976328 0.538831 0.368 Uiso 1 1 calc R U . . .
O15B O 0.4089(5) 1.0196(3) 0.6955(3) 0.115(3) Uani 1 1 d D U . . .
O16B O 0.5256(5) 1.0356(2) 0.7057(2) 0.113(3) Uani 1 1 d D U . . .
C36B C 0.4660(7) 1.0413(4) 0.7071(4) 0.113(5) Uiso 1 1 d D U . . .
C37B C 0.4598(11) 1.0840(5) 0.7237(7) 0.288(14) Uiso 1 1 d D U . . .
C38B C 0.5134(15) 1.1033(9) 0.7133(11) 0.44(3) Uiso 1 1 d D U . . .
H38H H 0.560051 1.100134 0.721798 0.665 Uiso 1 1 calc R U . . .
H38I H 0.503731 1.092788 0.686236 0.665 Uiso 1 1 calc R U . . .
H38J H 0.512633 1.129871 0.724710 0.665 Uiso 1 1 calc R U . . .
C39B C 0.464(2) 1.0979(10) 0.7644(6) 0.47(3) Uiso 1 1 d D U . . .
H39H H 0.425794 1.082962 0.768120 0.706 Uiso 1 1 calc R U . . .
H39I H 0.509783 1.095920 0.775575 0.706 Uiso 1 1 calc R U . . .
H39J H 0.460253 1.124113 0.775993 0.706 Uiso 1 1 calc R U . . .
C40B C 0.3878(11) 1.0878(7) 0.7114(7) 0.237(11) Uiso 1 1 d D U . . .
H40G H 0.353126 1.074502 0.718885 0.356 Uiso 1 1 calc R U . . .
H40H H 0.385903 1.114292 0.722821 0.356 Uiso 1 1 calc R U . . .
H40I H 0.377001 1.077209 0.684346 0.356 Uiso 1 1 calc R U . . .
O17B O 0.6248(5) 1.0170(3) 0.6636(3) 0.134(3) Uani 1 1 d D U . . .
O18B O 0.7257(5) 1.0077(3) 0.6835(3) 0.144(3) Uani 1 1 d D U . . .
C41B C 0.6890(7) 1.0214(4) 0.6688(4) 0.118(5) Uiso 1 1 d D U . . .
C42B C 0.7277(8) 1.0411(4) 0.6487(4) 0.153(6) Uiso 1 1 d D U . . .
C43B C 0.7560(10) 1.0145(5) 0.6186(5) 0.192(8) Uiso 1 1 d D U . . .
H43G H 0.717042 0.994501 0.599994 0.288 Uiso 1 1 calc R U . . .
H43H H 0.780629 1.027413 0.607033 0.288 Uiso 1 1 calc R U . . .
H43I H 0.789109 1.003705 0.628693 0.288 Uiso 1 1 calc R U . . .
C44B C 0.7863(9) 1.0717(5) 0.6773(5) 0.201(9) Uiso 1 1 d D U . . .
H44G H 0.766867 1.089253 0.697164 0.302 Uiso 1 1 calc R U . . .
H44H H 0.819546 1.061108 0.687544 0.302 Uiso 1 1 calc R U . . .
H44I H 0.811067 1.084816 0.665883 0.302 Uiso 1 1 calc R U . . .
C45B C 0.6791(9) 1.0594(5) 0.6348(5) 0.194(8) Uiso 1 1 d D U . . .
H45G H 0.661112 1.076960 0.655387 0.291 Uiso 1 1 calc R U . . .
H45H H 0.704831 1.072898 0.624009 0.291 Uiso 1 1 calc R U . . .
H45I H 0.639394 1.040356 0.615786 0.291 Uiso 1 1 calc R U . . .
O19B O 0.5704(5) 0.9418(3) 0.6397(2) 0.131(3) Uani 1 1 d D U . . .
O20B O 0.6672(5) 0.9333(3) 0.6659(3) 0.134(3) Uani 1 1 d D U . . .
C46B C 0.6168(8) 0.9248(4) 0.6406(4) 0.119(5) Uiso 1 1 d D U . . .
C47B C 0.6109(7) 0.8886(4) 0.6023(4) 0.141(6) Uiso 1 1 d D U . . .
C48B C 0.5390(8) 0.8662(5) 0.5880(5) 0.176(7) Uiso 1 1 d D U . . .
H48G H 0.506739 0.880957 0.583941 0.264 Uiso 1 1 calc R U . . .
H48H H 0.536874 0.843983 0.564459 0.264 Uiso 1 1 calc R U . . .
H48I H 0.525045 0.858465 0.605914 0.264 Uiso 1 1 calc R U . . .
C49B C 0.6297(10) 0.9026(5) 0.5757(5) 0.186(8) Uiso 1 1 d D U . . .
H49G H 0.677955 0.917721 0.585066 0.278 Uiso 1 1 calc R U . . .
H49H H 0.626488 0.881304 0.551327 0.278 Uiso 1 1 calc R U . . .
H49I H 0.596702 0.917848 0.573405 0.278 Uiso 1 1 calc R U . . .
C50B C 0.6624(10) 0.8670(6) 0.6090(6) 0.221(10) Uiso 1 1 d D U . . .
H50G H 0.710126 0.882740 0.618560 0.331 Uiso 1 1 calc R U . . .
H50H H 0.649383 0.859296 0.627053 0.331 Uiso 1 1 calc R U . . .
H50I H 0.661213 0.844813 0.585598 0.331 Uiso 1 1 calc R U . . .
O21B O 0.8012(6) 0.9677(4) 0.7091(3) 0.166(4) Uani 1 1 d D U . . .
O22B O 0.8179(6) 0.9388(3) 0.7427(3) 0.151(4) Uani 1 1 d D U . . .
C51B C 0.8271(9) 0.9468(5) 0.7179(5) 0.150(6) Uiso 1 1 d D U . . .
C52B C 0.8960(10) 0.9377(6) 0.7032(6) 0.249(11) Uiso 1 1 d D U . . .
C53B C 0.9577(12) 0.9631(9) 0.7325(7) 0.342(18) Uiso 1 1 d D U . . .
H53G H 0.957536 0.988800 0.737706 0.513 Uiso 1 1 calc R U . . .
H53H H 0.955579 0.960848 0.755023 0.513 Uiso 1 1 calc R U . . .
H53I H 1.001061 0.956386 0.724229 0.513 Uiso 1 1 calc R U . . .
C54B C 0.8961(18) 0.8984(7) 0.6952(10) 0.42(2) Uiso 1 1 d D U . . .
H54G H 0.854898 0.881607 0.675657 0.627 Uiso 1 1 calc R U . . .
H54H H 0.939388 0.891701 0.686889 0.627 Uiso 1 1 calc R U . . .
H54I H 0.893906 0.896163 0.717683 0.627 Uiso 1 1 calc R U . . .
C55B C 0.8896(14) 0.9390(8) 0.6672(6) 0.298(15) Uiso 1 1 d D U . . .
H55G H 0.846919 0.921197 0.649730 0.446 Uiso 1 1 calc R U . . .
H55H H 0.886386 0.964247 0.671523 0.446 Uiso 1 1 calc R U . . .
H55I H 0.931154 0.932509 0.656752 0.446 Uiso 1 1 calc R U . . .
O23B O 0.7476(5) 1.0290(3) 0.7592(3) 0.139(3) Uani 1 1 d D U . . .
O24B O 0.8021(5) 1.0090(3) 0.7966(3) 0.133(3) Uani 1 1 d D U . . .
C56B C 0.7888(8) 1.0324(4) 0.7864(4) 0.134(5) Uiso 1 1 d D U . . .
C57B C 0.8333(8) 1.0730(4) 0.8132(5) 0.174(7) Uiso 1 1 d D U . . .
C58B C 0.7981(11) 1.0948(7) 0.8424(6) 0.337(18) Uiso 1 1 d D U . . .
H58G H 0.788734 1.081879 0.856915 0.505 Uiso 1 1 calc R U . . .
H58H H 0.828643 1.119455 0.858607 0.505 Uiso 1 1 calc R U . . .
H58I H 0.753414 1.097529 0.831194 0.505 Uiso 1 1 calc R U . . .
C59B C 0.8477(14) 1.0923(7) 0.7910(7) 0.308(16) Uiso 1 1 d D U . . .
H59G H 0.871342 1.077595 0.771441 0.461 Uiso 1 1 calc R U . . .
H59H H 0.803097 1.095092 0.779738 0.461 Uiso 1 1 calc R U . . .
H59I H 0.878326 1.117018 0.807150 0.461 Uiso 1 1 calc R U . . .
C60B C 0.9042(9) 1.0707(6) 0.8303(5) 0.202(9) Uiso 1 1 d D U . . .
H60G H 0.927718 1.056075 0.810643 0.303 Uiso 1 1 calc R U . . .
H60H H 0.933492 1.095902 0.845589 0.303 Uiso 1 1 calc R U . . .
H60I H 0.897600 1.058621 0.845795 0.303 Uiso 1 1 calc R U . . .
O25B O 0.8320(5) 0.9573(3) 0.8155(3) 0.128(3) Uani 1 1 d D U . . .
O26B O 0.7882(5) 0.9711(3) 0.8670(3) 0.127(3) Uani 1 1 d D U . . .
C61B C 0.8356(7) 0.9678(5) 0.8493(4) 0.122(5) Uiso 1 1 d D U . . .
C62B C 0.9126(7) 0.9738(4) 0.8703(4) 0.138(5) Uiso 1 1 d D U . . .
C63B C 0.9548(10) 1.0074(5) 0.8711(6) 0.210(9) Uiso 1 1 d D U . . .
H63G H 0.954469 1.002864 0.845620 0.315 Uiso 1 1 calc R U . . .
H63H H 0.933896 1.029009 0.883844 0.315 Uiso 1 1 calc R U . . .
H63I H 1.003542 1.012491 0.884222 0.315 Uiso 1 1 calc R U . . .
C64B C 0.9453(8) 0.9410(4) 0.8498(4) 0.151(6) Uiso 1 1 d D U . . .
H64G H 0.918450 0.918574 0.848929 0.227 Uiso 1 1 calc R U . . .
H64H H 0.944182 0.936984 0.824429 0.227 Uiso 1 1 calc R U . . .
H64I H 0.994341 0.946090 0.862562 0.227 Uiso 1 1 calc R U . . .
C65B C 0.9112(9) 0.9792(5) 0.9087(4) 0.172(7) Uiso 1 1 d D U . . .
H65G H 0.883259 0.956703 0.907093 0.258 Uiso 1 1 calc R U . . .
H65H H 0.959613 0.984024 0.922198 0.258 Uiso 1 1 calc R U . . .
H65I H 0.889967 1.000542 0.921821 0.258 Uiso 1 1 calc R U . . .
O27B O 0.7176(5) 0.9040(3) 0.7635(2) 0.127(3) Uani 1 1 d D U . . .
O28B O 0.6948(6) 0.9078(3) 0.8165(3) 0.124(3) Uani 1 1 d D U . . .
C66B C 0.7033(8) 0.8915(4) 0.7842(4) 0.117(5) Uiso 1 1 d D U . . .
C67B C 0.7039(9) 0.8488(4) 0.7691(4) 0.169(7) Uiso 1 1 d D U . . .
C68B C 0.6958(9) 0.8285(5) 0.7284(4) 0.171(7) Uiso 1 1 d D U . . .
H68G H 0.733445 0.840330 0.721089 0.257 Uiso 1 1 calc R U . . .
H68H H 0.698886 0.802527 0.720719 0.257 Uiso 1 1 calc R U . . .
H68I H 0.649746 0.829193 0.716456 0.257 Uiso 1 1 calc R U . . .
C69B C 0.7767(10) 0.8507(8) 0.7882(7) 0.301(15) Uiso 1 1 d D U . . .
H69G H 0.781203 0.864217 0.815156 0.451 Uiso 1 1 calc R U . . .
H69H H 0.783638 0.825304 0.780971 0.451 Uiso 1 1 calc R U . . .
H69I H 0.812476 0.863662 0.780963 0.451 Uiso 1 1 calc R U . . .
C70B C 0.6479(10) 0.8321(5) 0.7819(5) 0.239(11) Uiso 1 1 d D U . . .
H70G H 0.655025 0.846293 0.808977 0.358 Uiso 1 1 calc R U . . .
H70H H 0.601363 0.832800 0.770509 0.358 Uiso 1 1 calc R U . . .
H70I H 0.650502 0.806134 0.774772 0.358 Uiso 1 1 calc R U . . .
O29B O 0.6845(6) 0.9417(3) 0.8873(3) 0.132(3) Uani 1 1 d D U . . .
O30B O 0.5729(6) 0.9373(3) 0.8951(3) 0.141(3) Uani 1 1 d D U . . .
C71B C 0.6337(8) 0.9337(4) 0.8987(4) 0.115(5) Uiso 1 1 d D U . . .
C72B C 0.6511(8) 0.9165(5) 0.9257(4) 0.162(7) Uiso 1 1 d D U . . .
C73B C 0.6485(10) 0.8763(4) 0.9022(5) 0.196(8) Uiso 1 1 d D U . . .
H73G H 0.684557 0.873525 0.887209 0.295 Uiso 1 1 calc R U . . .
H73H H 0.657428 0.864576 0.917923 0.295 Uiso 1 1 calc R U . . .
H73I H 0.601663 0.864222 0.885762 0.295 Uiso 1 1 calc R U . . .
C74B C 0.7224(8) 0.9374(6) 0.9499(5) 0.203(9) Uiso 1 1 d D U . . .
H74G H 0.721348 0.963704 0.964874 0.304 Uiso 1 1 calc R U . . .
H74H H 0.735366 0.926789 0.966283 0.304 Uiso 1 1 calc R U . . .
H74I H 0.757334 0.935364 0.934394 0.304 Uiso 1 1 calc R U . . .
C75B C 0.5965(9) 0.9213(6) 0.9487(5) 0.200(9) Uiso 1 1 d D U . . .
H75G H 0.598750 0.947922 0.964151 0.301 Uiso 1 1 calc R U . . .
H75H H 0.549525 0.909330 0.932454 0.301 Uiso 1 1 calc R U . . .
H75I H 0.605289 0.909684 0.964615 0.301 Uiso 1 1 calc R U . . .
O31B O 0.6829(5) 1.0080(3) 0.8857(3) 0.134(3) Uani 1 1 d D U . . .
O32B O 0.5744(5) 1.0055(3) 0.8962(2) 0.116(3) Uani 1 1 d D U . . .
C76B C 0.6369(7) 1.0200(4) 0.9031(3) 0.112(5) Uiso 1 1 d D U . . .
C77B C 0.6655(7) 1.0581(4) 0.9400(4) 0.135(5) Uiso 1 1 d D U . . .
C78B C 0.7106(9) 1.0851(5) 0.9331(5) 0.169(7) Uiso 1 1 d D U . . .
H78G H 0.749676 1.074514 0.922782 0.253 Uiso 1 1 calc R U . . .
H78H H 0.682449 1.090619 0.915516 0.253 Uiso 1 1 calc R U . . .
H78I H 0.729525 1.108183 0.956489 0.253 Uiso 1 1 calc R U . . .
C79B C 0.7085(10) 1.0490(6) 0.9669(5) 0.218(10) Uiso 1 1 d D U . . .
H79G H 0.678147 1.031073 0.971343 0.327 Uiso 1 1 calc R U . . .
H79H H 0.747276 1.038248 0.956379 0.327 Uiso 1 1 calc R U . . .
H79I H 0.727811 1.071923 0.990373 0.327 Uiso 1 1 calc R U . . .
C80B C 0.6055(8) 1.0735(5) 0.9558(5) 0.173(7) Uiso 1 1 d D U . . .
H80G H 0.576162 1.055150 0.960211 0.259 Uiso 1 1 calc R U . . .
H80H H 0.623917 1.096475 0.979280 0.259 Uiso 1 1 calc R U . . .
H80I H 0.576841 1.078912 0.938307 0.259 Uiso 1 1 calc R U . . .
O101 O -0.2849(10) 0.1645(5) 0.6692(5) 0.197(7) Uani 0.5880(17) 1 d D U P A 1
O102 O -0.3208(12) 0.2154(8) 0.6760(10) 0.276(13) Uani 0.5880(17) 1 d D U P A 1
N101 N 0.4435(8) 0.3837(4) 0.6081(5) 0.111(4) Uani 0.5880(17) 1 d D U P A 1
N102 N 0.0538(11) 0.2471(7) 0.6288(7) 0.164(6) Uani 0.5880(17) 1 d D U P A 1
H10A H 0.052036 0.228538 0.605678 0.197 Uiso 0.5880(17) 1 calc R U P A 1
H10B H 0.053930 0.268269 0.626709 0.197 Uiso 0.5880(17) 1 calc R U P A 1
C101 C 0.4029(10) 0.3512(5) 0.5800(5) 0.117(5) Uani 0.5880(17) 1 d D U P A 1
H101 H 0.408221 0.342874 0.555148 0.140 Uiso 0.5880(17) 1 calc R U P A 1
C102 C 0.3551(9) 0.3313(5) 0.5886(5) 0.120(5) Uani 0.5880(17) 1 d D U P A 1
H102 H 0.327466 0.308778 0.568447 0.143 Uiso 0.5880(17) 1 calc R U P A 1
C103 C 0.3411(8) 0.3397(4) 0.6231(5) 0.121(5) Uani 0.5880(17) 1 d D U P A 1
C104 C 0.3846(9) 0.3732(5) 0.6502(5) 0.121(5) Uani 0.5880(17) 1 d D U P A 1
H104 H 0.380458 0.382317 0.675325 0.145 Uiso 0.5880(17) 1 calc R U P A 1
C105 C 0.4333(10) 0.3933(5) 0.6413(5) 0.118(5) Uani 0.5880(17) 1 d D U P A 1
H105 H 0.461664 0.416047 0.660911 0.142 Uiso 0.5880(17) 1 calc R U P A 1
C106 C 0.2889(8) 0.3159(5) 0.6276(4) 0.133(5) Uani 0.5880(17) 1 d D U P A 1
C107 C 0.2722(11) 0.2784(5) 0.6088(6) 0.163(6) Uani 0.5880(17) 1 d D U P A 1
H107 H 0.297361 0.265667 0.590318 0.196 Uiso 0.5880(17) 1 calc R U P A 1
C108 C 0.2191(12) 0.2576(6) 0.6156(6) 0.162(6) Uani 0.5880(17) 1 d D U P A 1
H108 H 0.209273 0.231148 0.601572 0.194 Uiso 0.5880(17) 1 calc R U P A 1
C109 C 0.1805(9) 0.2737(7) 0.6416(6) 0.145(5) Uani 0.5880(17) 1 d D U P A 1
C110 C 0.1948(11) 0.3124(7) 0.6622(6) 0.164(6) Uani 0.5880(17) 1 d D U P A 1
H110 H 0.169442 0.324966 0.680619 0.197 Uiso 0.5880(17) 1 calc R U P A 1
C111 C 0.2491(11) 0.3319(6) 0.6540(5) 0.162(6) Uani 0.5880(17) 1 d D U P A 1
H111 H 0.259534 0.358367 0.667789 0.194 Uiso 0.5880(17) 1 calc R U P A 1
C112 C 0.1218(10) 0.2524(9) 0.6503(7) 0.158(6) Uani 0.5880(17) 1 d D U P A 1
H11A H 0.131807 0.227799 0.645302 0.190 Uiso 0.5880(17) 1 calc R U P A 1
H11B H 0.121263 0.266416 0.676973 0.190 Uiso 0.5880(17) 1 calc R U P A 1
C113 C -0.0133(12) 0.2386(9) 0.6380(10) 0.165(6) Uani 0.5880(17) 1 d D U P A 1
H11C H -0.050466 0.224761 0.615091 0.198 Uiso 0.5880(17) 1 calc R U P A 1
H11D H -0.026817 0.262127 0.654173 0.198 Uiso 0.5880(17) 1 calc R U P A 1
C114 C -0.0074(11) 0.2155(6) 0.6577(6) 0.164(5) Uani 0.5880(17) 1 d D U P A 1
H11E H 0.021669 0.231083 0.683071 0.197 Uiso 0.5880(17) 1 calc R U P A 1
H11F H 0.015355 0.194684 0.644109 0.197 Uiso 0.5880(17) 1 calc R U P A 1
C115 C -0.0832(10) 0.2001(6) 0.6594(6) 0.168(5) Uani 0.5880(17) 1 d D U P A 1
C116 C -0.1238(13) 0.1646(6) 0.6339(5) 0.173(6) Uani 0.5880(17) 1 d D U P A 1
H116 H -0.105923 0.148038 0.613834 0.207 Uiso 0.5880(17) 1 calc R U P A 1
C117 C -0.1895(13) 0.1545(6) 0.6385(6) 0.176(7) Uani 0.5880(17) 1 d D U P A 1
H117 H -0.217493 0.130537 0.621390 0.211 Uiso 0.5880(17) 1 calc R U P A 1
C118 C -0.2161(11) 0.1778(6) 0.6670(6) 0.168(6) Uani 0.5880(17) 1 d D U P A 1
C119 C -0.1801(11) 0.2112(6) 0.6915(6) 0.170(7) Uani 0.5880(17) 1 d D U P A 1
H119 H -0.200962 0.226488 0.710910 0.204 Uiso 0.5880(17) 1 calc R U P A 1
C120 C -0.1110(12) 0.2252(6) 0.6899(6) 0.165(6) Uani 0.5880(17) 1 d D U P A 1
H120 H -0.084621 0.249408 0.707560 0.198 Uiso 0.5880(17) 1 calc R U P A 1
C121 C -0.3320(13) 0.1850(8) 0.6737(5) 0.221(8) Uani 0.5880(17) 1 d D U P A 1
C122 C -0.4042(13) 0.1653(9) 0.6756(9) 0.226(8) Uani 0.5880(17) 1 d D U P A 1
H12A H -0.437831 0.153713 0.651395 0.271 Uiso 0.5880(17) 1 calc R U P A 1
H12B H -0.397967 0.145914 0.683037 0.271 Uiso 0.5880(17) 1 calc R U P A 1
C123 C -0.4297(16) 0.1969(10) 0.7049(11) 0.244(9) Uani 0.5880(17) 1 d D U P A 1
H12C H -0.424922 0.219037 0.700863 0.293 Uiso 0.5880(17) 1 calc R U P A 1
H12D H -0.403805 0.204217 0.730209 0.293 Uiso 0.5880(17) 1 calc R U P A 1
C124 C -0.5099(14) 0.1781(14) 0.6981(12) 0.253(11) Uani 0.5880(17) 1 d D U P A
1
C125 C -0.5710(16) 0.167(2) 0.6959(17) 0.267(18) Uani 0.5880(17) 1 d D U P A 1
H125 H -0.619600 0.158397 0.694118 0.320 Uiso 0.5880(17) 1 calc R U P A 1
O201 O 1.1186(11) 0.8019(5) 1.1589(5) 0.173(7) Uani 0.5880(17) 1 d D U P A 1
O202 O 1.2271(17) 0.8036(14) 1.1541(11) 0.201(12) Uani 0.5880(17) 1 d D U P A 1
N201 N 0.6794(8) 0.6028(5) 0.7141(4) 0.131(4) Uani 0.5880(17) 1 d D U P A 1
N202 N 0.8977(12) 0.6947(7) 0.9584(5) 0.171(7) Uani 0.5880(17) 1 d D U P A 1
H20A H 0.860236 0.677256 0.955657 0.206 Uiso 0.5880(17) 1 calc R U P A 1
H20B H 0.880227 0.713475 0.956721 0.206 Uiso 0.5880(17) 1 calc R U P A 1
C201 C 0.7014(9) 0.6394(5) 0.7379(4) 0.133(5) Uani 0.5880(17) 1 d D U P A 1
H201 H 0.687857 0.657251 0.731031 0.159 Uiso 0.5880(17) 1 calc R U P A 1
C202 C 0.7424(9) 0.6509(5) 0.7713(5) 0.133(6) Uani 0.5880(17) 1 d D U P A 1
H202 H 0.757089 0.676933 0.787471 0.159 Uiso 0.5880(17) 1 calc R U P A 1
C203 C 0.7645(7) 0.6272(5) 0.7835(4) 0.140(5) Uani 0.5880(17) 1 d D U P A 1
C204 C 0.7406(10) 0.5887(5) 0.7580(4) 0.134(5) Uani 0.5880(17) 1 d D U P A 1
H204 H 0.753219 0.570185 0.763984 0.161 Uiso 0.5880(17) 1 calc R U P A 1
C205 C 0.6987(10) 0.5789(6) 0.7242(5) 0.138(5) Uani 0.5880(17) 1 d D U P A 1
H205 H 0.682764 0.553088 0.707167 0.165 Uiso 0.5880(17) 1 calc R U P A 1
C206 C 0.8075(8) 0.6382(4) 0.8183(4) 0.144(5) Uani 0.5880(17) 1 d D U P A 1
C207 C 0.7967(11) 0.6686(5) 0.8481(5) 0.148(6) Uani 0.5880(17) 1 d D U P A 1
H207 H 0.761114 0.680924 0.844173 0.178 Uiso 0.5880(17) 1 calc R U P A 1
C208 C 0.8346(11) 0.6820(6) 0.8831(5) 0.148(6) Uani 0.5880(17) 1 d D U P A 1
H208 H 0.825261 0.703185 0.902888 0.178 Uiso 0.5880(17) 1 calc R U P A 1
C209 C 0.8870(10) 0.6649(5) 0.8900(5) 0.156(5) Uani 0.5880(17) 1 d D U P A 1
C210 C 0.9013(11) 0.6340(6) 0.8615(5) 0.155(6) Uani 0.5880(17) 1 d D U P A 1
H210 H 0.936920 0.621751 0.865481 0.186 Uiso 0.5880(17) 1 calc R U P A 1
C211 C 0.8594(10) 0.6219(5) 0.8259(5) 0.152(6) Uani 0.5880(17) 1 d D U P A 1
H211 H 0.868044 0.600705 0.805722 0.182 Uiso 0.5880(17) 1 calc R U P A 1
C212 C 0.9315(11) 0.6781(7) 0.9282(5) 0.167(6) Uani 0.5880(17) 1 d D U P A 1
H21A H 0.947665 0.656559 0.928867 0.200 Uiso 0.5880(17) 1 calc R U P A 1
H21B H 0.974013 0.696498 0.931843 0.200 Uiso 0.5880(17) 1 calc R U P A 1
C213 C 0.9405(15) 0.7097(9) 0.9955(5) 0.168(6) Uani 0.5880(17) 1 d D U P A 1
H21C H 0.954847 0.689003 0.998777 0.202 Uiso 0.5880(17) 1 calc R U P A 1
H21D H 0.911378 0.721265 1.013821 0.202 Uiso 0.5880(17) 1 calc R U P A 1
C214 C 1.0064(11) 0.7387(6) 1.0034(5) 0.173(6) Uani 0.5880(17) 1 d D U P A 1
H21E H 0.994428 0.757731 0.996411 0.207 Uiso 0.5880(17) 1 calc R U P A 1
H21F H 1.041473 0.726772 0.989357 0.207 Uiso 0.5880(17) 1 calc R U P A 1
C215 C 1.0359(9) 0.7567(6) 1.0458(5) 0.179(6) Uani 0.5880(17) 1 d D U P A 1
C216 C 1.0203(11) 0.7899(6) 1.0719(6) 0.181(6) Uani 0.5880(17) 1 d D U P A 1
H216 H 0.990255 0.802337 1.063790 0.217 Uiso 0.5880(17) 1 calc R U P A 1
C217 C 1.0482(11) 0.8041(6) 1.1089(6) 0.178(6) Uani 0.5880(17) 1 d D U P A 1
H217 H 1.037590 0.826466 1.126474 0.214 Uiso 0.5880(17) 1 calc R U P A 1
C218 C 1.0918(9) 0.7859(6) 1.1206(6) 0.184(6) Uani 0.5880(17) 1 d D U P A 1
C219 C 1.1074(12) 0.7552(6) 1.0973(6) 0.187(6) Uani 0.5880(17) 1 d D U P A 1
H219 H 1.137698 0.743829 1.106878 0.224 Uiso 0.5880(17) 1 calc R U P A 1
C220 C 1.0816(12) 0.7377(6) 1.0582(6) 0.186(6) Uani 0.5880(17) 1 d D U P A 1
H220 H 1.093415 0.715311 1.041499 0.224 Uiso 0.5880(17) 1 calc R U P A 1
C221 C 1.1853(15) 0.8100(7) 1.1739(8) 0.206(9) Uani 0.5880(17) 1 d D U P A 1
C222 C 1.1964(19) 0.8274(8) 1.2170(7) 0.218(9) Uani 0.5880(17) 1 d D U P A 1
H22A H 1.181107 0.851503 1.227590 0.262 Uiso 0.5880(17) 1 calc R U P A 1
H22B H 1.168751 0.810342 1.223892 0.262 Uiso 0.5880(17) 1 calc R U P A 1
C223 C 1.275(2) 0.8333(9) 1.2315(12) 0.238(10) Uani 0.5880(17) 1 d D U P A 1
H22C H 1.297332 0.815994 1.212524 0.286 Uiso 0.5880(17) 1 calc R U P A 1
H22D H 1.284267 0.830722 1.254235 0.286 Uiso 0.5880(17) 1 calc R U P A 1
C224 C 1.300(2) 0.8752(10) 1.2397(9) 0.265(12) Uani 0.5880(17) 1 d D U P A 1
C225 C 1.325(3) 0.9072(10) 1.2486(11) 0.265(15) Uani 0.5880(17) 1 d D U P A 1
H225 H 1.344561 0.932508 1.255615 0.318 Uiso 0.5880(17) 1 calc R U P A 1
O301 O 0.5477(9) 1.1767(5) 0.8930(5) 0.155(7) Uani 0.5880(17) 1 d D U P A 1
O302 O 0.453(2) 1.1653(10) 0.8512(10) 0.195(17) Uani 0.5880(17) 1 d D U P A 1
N301 N 0.5170(7) 0.7163(4) 0.6101(4) 0.106(3) Uani 0.5880(17) 1 d D U P A 1
N302 N 0.5596(12) 0.9704(4) 0.7626(6) 0.128(6) Uani 0.5880(17) 1 d D U P A 1
H30A H 0.562082 0.966421 0.739351 0.154 Uiso 0.5880(17) 1 calc R U P A 1
H30B H 0.602481 0.969713 0.773595 0.154 Uiso 0.5880(17) 1 calc R U P A 1
C301 C 0.5122(8) 0.7407(4) 0.5970(5) 0.112(4) Uani 0.5880(17) 1 d D U P A 1
H301 H 0.510919 0.733333 0.571511 0.135 Uiso 0.5880(17) 1 calc R U P A 1
C302 C 0.5091(8) 0.7760(5) 0.6207(5) 0.113(4) Uani 0.5880(17) 1 d D U P A 1
H302 H 0.505734 0.792619 0.610607 0.135 Uiso 0.5880(17) 1 calc R U P A 1
C303 C 0.5104(5) 0.7900(4) 0.6577(4) 0.113(4) Uani 0.5880(17) 1 d D U P A 1
C304 C 0.5156(8) 0.7634(4) 0.6700(5) 0.111(4) Uani 0.5880(17) 1 d D U P A 1
H304 H 0.516937 0.769876 0.695280 0.134 Uiso 0.5880(17) 1 calc R U P A 1
C305 C 0.5186(9) 0.7275(5) 0.6447(5) 0.114(4) Uani 0.5880(17) 1 d D U P A 1
H305 H 0.522012 0.709955 0.653587 0.137 Uiso 0.5880(17) 1 calc R U P A 1
C306 C 0.5075(7) 0.8261(4) 0.6836(4) 0.106(4) Uani 0.5880(17) 1 d D U P A 1
C307 C 0.5433(9) 0.8549(5) 0.6797(5) 0.114(5) Uani 0.5880(17) 1 d D U P A 1
H307 H 0.567489 0.848622 0.659903 0.137 Uiso 0.5880(17) 1 calc R U P A 1
C308 C 0.5465(10) 0.8921(5) 0.7025(5) 0.109(5) Uani 0.5880(17) 1 d D U P A 1
H308 H 0.572160 0.910806 0.698423 0.131 Uiso 0.5880(17) 1 calc R U P A 1
C309 C 0.5117(9) 0.9015(4) 0.7314(4) 0.111(4) Uani 0.5880(17) 1 d D U P A 1
C310 C 0.4747(9) 0.8736(5) 0.7365(5) 0.116(5) Uani 0.5880(17) 1 d D U P A 1
H310 H 0.450484 0.879830 0.756346 0.139 Uiso 0.5880(17) 1 calc R U P A 1
C311 C 0.4732(9) 0.8361(5) 0.7125(5) 0.116(5) Uani 0.5880(17) 1 d D U P A 1
H311 H 0.447761 0.817145 0.716278 0.139 Uiso 0.5880(17) 1 calc R U P A 1
C312 C 0.5078(10) 0.9406(4) 0.7599(5) 0.127(6) Uani 0.5880(17) 1 d D U P A 1
H31A H 0.460341 0.944902 0.753754 0.153 Uiso 0.5880(17) 1 calc R U P A 1
H31B H 0.512949 0.941629 0.784547 0.153 Uiso 0.5880(17) 1 calc R U P A 1
C313 C 0.5454(13) 1.0079(5) 0.7838(6) 0.125(6) Uani 0.5880(17) 1 d D U P A 1
H31C H 0.500253 1.005916 0.792021 0.150 Uiso 0.5880(17) 1 calc R U P A 1
H31D H 0.541426 1.020157 0.767946 0.150 Uiso 0.5880(17) 1 calc R U P A 1
C314 C 0.6059(10) 1.0312(5) 0.8175(5) 0.139(6) Uani 0.5880(17) 1 d D U P A 1
H31E H 0.651592 1.031970 0.809567 0.167 Uiso 0.5880(17) 1 calc R U P A 1
H31F H 0.607840 1.020128 0.834456 0.167 Uiso 0.5880(17) 1 calc R U P A 1
C315 C 0.5915(9) 1.0713(5) 0.8374(4) 0.134(5) Uani 0.5880(17) 1 d D U P A 1
C316 C 0.6194(9) 1.1007(6) 0.8311(5) 0.138(6) Uani 0.5880(17) 1 d D U P A 1
H316 H 0.649204 1.096960 0.813822 0.166 Uiso 0.5880(17) 1 calc R U P A 1
C317 C 0.6034(10) 1.1347(6) 0.8501(5) 0.141(6) Uani 0.5880(17) 1 d D U P A 1
H317 H 0.622116 1.154725 0.845959 0.169 Uiso 0.5880(17) 1 calc R U P A 1
C318 C 0.5603(9) 1.1402(6) 0.8752(5) 0.136(6) Uani 0.5880(17) 1 d D U P A 1
C319 C 0.5330(9) 1.1142(6) 0.8821(6) 0.137(6) Uani 0.5880(17) 1 d D U P A 1
H319 H 0.503514 1.119384 0.899706 0.164 Uiso 0.5880(17) 1 calc R U P A 1
C320 C 0.5467(10) 1.0778(6) 0.8637(5) 0.132(5) Uani 0.5880(17) 1 d D U P A 1
H320 H 0.526840 1.058526 0.868663 0.158 Uiso 0.5880(17) 1 calc R U P A 1
C321 C 0.4947(14) 1.1860(7) 0.8792(8) 0.176(9) Uani 0.5880(17) 1 d D U P A 1
C322 C 0.4940(14) 1.2274(7) 0.9043(10) 0.192(9) Uani 0.5880(17) 1 d D U P A 1
H32A H 0.497437 1.232256 0.930270 0.230 Uiso 0.5880(17) 1 calc R U P A 1
H32B H 0.535040 1.243705 0.903394 0.230 Uiso 0.5880(17) 1 calc R U P A 1
C323 C 0.4267(16) 1.2357(8) 0.8911(10) 0.191(10) Uani 0.5880(17) 1 d D U P A 1
H32C H 0.409457 1.220169 0.863980 0.229 Uiso 0.5880(17) 1 calc R U P A 1
H32D H 0.432607 1.262395 0.897588 0.229 Uiso 0.5880(17) 1 calc R U P A 1
C324 C 0.3754(15) 1.2250(7) 0.9133(9) 0.205(11) Uani 0.5880(17) 1 d D U P A 1
C325 C 0.3302(17) 1.2182(8) 0.9276(10) 0.229(13) Uani 0.5880(17) 1 d D U P A 1
H325 H 0.294168 1.212826 0.939051 0.274 Uiso 0.5880(17) 1 calc R U P A 1
Ni1C Ni 0.52483(19) 0.62207(8) 0.49171(8) 0.1058(11) Uani 0.5880(17) 1 d D U P
A 1
Ni2C Ni 0.5514(2) 0.66781(8) 0.57714(8) 0.1083(11) Uani 0.5880(17) 1 d D U P A
1
Ni3C Ni 0.5649(2) 0.62579(8) 0.62191(8) 0.1139(12) Uani 0.5880(17) 1 d D U P A
1
Ni4C Ni 0.5960(2) 0.58813(8) 0.66997(9) 0.1206(14) Uani 0.5880(17) 1 d D U P A
1
Ni5C Ni 0.5587(2) 0.50319(7) 0.63011(8) 0.1125(12) Uani 0.5880(17) 1 d D U P A
1
Ni6C Ni 0.5071(2) 0.41794(8) 0.59336(9) 0.1085(12) Uani 0.5880(17) 1 d D U P A
1
Cl1C Cl 0.7182(6) 0.5130(3) 0.3812(3) 0.269(7) Uani 0.5880(17) 1 d D U P A 1
O3C O 0.5712(7) 0.5925(4) 0.4494(3) 0.107(3) Uani 0.5880(17) 1 d D U P A 1
N1C N 0.6457(10) 0.5586(4) 0.4200(5) 0.117(4) Uani 0.5880(17) 1 d D U P A 1
C3C C 0.6357(9) 0.5861(5) 0.4508(5) 0.111(5) Uani 0.5880(17) 1 d D U P A 1
C4C C 0.6881(10) 0.6051(5) 0.4815(5) 0.115(5) Uani 0.5880(17) 1 d D U P A 1
H4C H 0.681058 0.626042 0.502473 0.138 Uiso 0.5880(17) 1 calc R U P A 1
C5C C 0.7503(12) 0.5945(6) 0.4822(6) 0.137(6) Uani 0.5880(17) 1 d D U P A 1
H5C H 0.786318 0.607969 0.504041 0.165 Uiso 0.5880(17) 1 calc R U P A 1
C6C C 0.7633(13) 0.5650(7) 0.4525(6) 0.137(6) Uani 0.5880(17) 1 d D U P A 1
H6C H 0.805635 0.556015 0.453038 0.165 Uiso 0.5880(17) 1 calc R U P A 1
C7C C 0.7092(11) 0.5495(4) 0.4219(5) 0.137(6) Uani 0.5880(17) 1 d D U P A 1
Cl2C Cl 0.4006(5) 0.7414(2) 0.52904(19) 0.155(3) Uani 0.5880(17) 1 d D U P A 1
O4C O 0.4680(8) 0.6261(3) 0.4494(3) 0.101(3) Uani 0.5880(17) 1 d D U P A 1
N2C N 0.4344(8) 0.6802(4) 0.4827(4) 0.112(5) Uani 0.5880(17) 1 d D U P A 1
C8C C 0.4389(12) 0.6539(5) 0.4497(4) 0.110(5) Uani 0.5880(17) 1 d D U P A 1
C9C C 0.4177(12) 0.6559(5) 0.4177(5) 0.118(5) Uani 0.5880(17) 1 d D U P A 1
H9C H 0.424128 0.637805 0.394549 0.141 Uiso 0.5880(17) 1 calc R U P A 1
C10C C 0.3873(13) 0.6846(5) 0.4204(5) 0.135(6) Uani 0.5880(17) 1 d D U P A 1
H10C H 0.368646 0.685389 0.398414 0.162 Uiso 0.5880(17) 1 calc R U P A 1
C11C C 0.3827(14) 0.7123(6) 0.4537(5) 0.140(6) Uani 0.5880(17) 1 d D U P A 1
H11G H 0.364061 0.733112 0.455445 0.168 Uiso 0.5880(17) 1 calc R U P A 1
C12C C 0.4055(7) 0.7091(4) 0.4840(4) 0.135(6) Uani 0.5880(17) 1 d D U P A 1
Cl3C Cl 0.2662(7) 0.6357(4) 0.5241(3) 0.252(5) Uani 0.5880(17) 1 d D U P A 1
O10C O 0.4868(6) 0.6355(4) 0.5920(4) 0.107(3) Uani 0.5880(17) 1 d D U P A 1
N3C N 0.3802(9) 0.6358(4) 0.5633(5) 0.115(4) Uani 0.5880(17) 1 d D U P A 1
C17C C 0.4184(8) 0.6332(7) 0.5910(6) 0.111(4) Uani 0.5880(17) 1 d D U P A 1
C18C C 0.3866(11) 0.6274(7) 0.6159(6) 0.122(5) Uani 0.5880(17) 1 d D U P A 1
H18C H 0.414239 0.628272 0.637014 0.147 Uiso 0.5880(17) 1 calc R U P A 1
C19C C 0.3145(11) 0.6203(7) 0.6103(7) 0.136(5) Uani 0.5880(17) 1 d D U P A 1
H19C H 0.292275 0.611562 0.625005 0.163 Uiso 0.5880(17) 1 calc R U P A 1
C20C C 0.2739(11) 0.6253(7) 0.5846(6) 0.135(5) Uani 0.5880(17) 1 d D U P A 1
H20C H 0.224742 0.624719 0.583157 0.163 Uiso 0.5880(17) 1 calc R U P A 1
C21C C 0.3100(11) 0.6313(4) 0.5608(4) 0.131(5) Uani 0.5880(17) 1 d D U P A 1
Cl4C Cl 0.8041(5) 0.7034(3) 0.7272(3) 0.203(4) Uani 0.5880(17) 1 d D U P A 1
O11C O 0.6194(8) 0.6719(3) 0.6211(4) 0.107(3) Uani 0.5880(17) 1 d D U P A 1
N4C N 0.7078(8) 0.6910(4) 0.6718(4) 0.127(5) Uani 0.5880(17) 1 d D U P A 1
C22C C 0.6725(11) 0.6983(5) 0.6471(5) 0.116(5) Uani 0.5880(17) 1 d D U P A 1
C23C C 0.6956(11) 0.7312(4) 0.6466(6) 0.124(6) Uani 0.5880(17) 1 d D U P A 1
H23C H 0.671684 0.736534 0.628580 0.148 Uiso 0.5880(17) 1 calc R U P A 1
C24C C 0.7527(10) 0.7558(4) 0.6720(5) 0.141(7) Uani 0.5880(17) 1 d D U P A 1
H24C H 0.769169 0.778087 0.671013 0.170 Uiso 0.5880(17) 1 calc R U P A 1
C25C C 0.7881(12) 0.7501(5) 0.6992(6) 0.147(7) Uani 0.5880(17) 1 d D U P A 1
H25C H 0.826253 0.768246 0.718084 0.176 Uiso 0.5880(17) 1 calc R U P A 1
C26C C 0.7646(8) 0.7172(5) 0.6970(4) 0.146(6) Uani 0.5880(17) 1 d D U P A 1
Cl5C Cl 0.8425(11) 0.6143(5) 0.6226(6) 0.391(10) Uani 0.5880(17) 1 d D U P A 1
O17C O 0.6400(7) 0.5448(3) 0.6388(4) 0.121(3) Uani 0.5880(17) 1 d D U P A 1
N5C N 0.7376(10) 0.5758(5) 0.6320(5) 0.152(5) Uani 0.5880(17) 1 d D U P A 1
C31C C 0.7046(9) 0.5458(5) 0.6332(6) 0.139(5) Uani 0.5880(17) 1 d D U P A 1
C32C C 0.7374(13) 0.5177(6) 0.6290(8) 0.153(5) Uani 0.5880(17) 1 d D U P A 1
H32E H 0.711624 0.494962 0.626298 0.184 Uiso 0.5880(17) 1 calc R U P A 1
C33C C 0.8079(13) 0.5219(7) 0.6285(9) 0.177(6) Uani 0.5880(17) 1 d D U P A 1
H33C H 0.832118 0.503791 0.629969 0.212 Uiso 0.5880(17) 1 calc R U P A 1
C34C C 0.8449(13) 0.5512(7) 0.6261(8) 0.182(6) Uani 0.5880(17) 1 d D U P A 1
H34C H 0.893103 0.553931 0.624136 0.219 Uiso 0.5880(17) 1 calc R U P A 1
C35C C 0.8044(12) 0.5761(6) 0.6267(4) 0.176(5) Uani 0.5880(17) 1 d D U P A 1
Cl6C Cl 0.4176(7) 0.4692(2) 0.7205(3) 0.223(5) Uani 0.5880(17) 1 d D U P A 1
O18C O 0.5391(9) 0.5459(3) 0.6760(4) 0.122(4) Uani 0.5880(17) 1 d D U P A 1
N6C N 0.4837(9) 0.5139(4) 0.7015(5) 0.141(5) Uani 0.5880(17) 1 d D U P A 1
C36C C 0.5190(13) 0.5461(5) 0.7057(5) 0.136(5) Uani 0.5880(17) 1 d D U P A 1
C37C C 0.5354(14) 0.5771(5) 0.7403(5) 0.149(6) Uani 0.5880(17) 1 d D U P A 1
H37C H 0.561125 0.600084 0.743481 0.178 Uiso 0.5880(17) 1 calc R U P A 1
C38C C 0.5154(15) 0.5753(6) 0.7696(6) 0.170(7) Uani 0.5880(17) 1 d D U P A 1
H38C H 0.527646 0.596935 0.793141 0.204 Uiso 0.5880(17) 1 calc R U P A 1
C39C C 0.4777(16) 0.5428(5) 0.7660(5) 0.179(8) Uani 0.5880(17) 1 d D U P A 1
H39C H 0.462215 0.541098 0.786175 0.214 Uiso 0.5880(17) 1 calc R U P A 1
C40C C 0.4642(8) 0.5134(4) 0.7319(5) 0.168(7) Uani 0.5880(17) 1 d D U P A 1
O1C O 0.4346(8) 0.5430(3) 0.4168(3) 0.098(4) Uani 0.5880(17) 1 d D U P A 1
O2C O 0.4533(11) 0.5754(4) 0.4798(3) 0.099(3) Uani 0.5880(17) 1 d D U P A 1
C1C C 0.428(2) 0.5482(6) 0.4501(5) 0.101(5) Uani 0.5880(17) 1 d D U P A 1
C2C C 0.3870(13) 0.5140(5) 0.4505(5) 0.120(7) Uani 0.5880(17) 1 d D U P A 1
H2CA H 0.369398 0.493865 0.425020 0.180 Uiso 0.5880(17) 1 calc R U P A 1
H2CB H 0.418092 0.505546 0.464369 0.180 Uiso 0.5880(17) 1 calc R U P A 1
H2CC H 0.346944 0.520543 0.462436 0.180 Uiso 0.5880(17) 1 calc R U P A 1
O5C O 0.5944(8) 0.6678(3) 0.5025(4) 0.108(4) Uani 0.5880(17) 1 d D U P A 1
O6C O 0.6223(8) 0.6995(4) 0.5649(4) 0.110(3) Uani 0.5880(17) 1 d D U P A 1
C13C C 0.6247(12) 0.6974(5) 0.5349(4) 0.107(5) Uani 0.5880(17) 1 d D U P A 1
C14C C 0.6706(15) 0.7295(6) 0.5322(6) 0.140(8) Uani 0.5880(17) 1 d D U P A 1
H14A H 0.666394 0.723381 0.506093 0.211 Uiso 0.5880(17) 1 calc R U P A 1
H14B H 0.654307 0.752683 0.545427 0.211 Uiso 0.5880(17) 1 calc R U P A 1
H14C H 0.720074 0.732902 0.543360 0.211 Uiso 0.5880(17) 1 calc R U P A 1
O7C O 0.4744(8) 0.6548(4) 0.5315(3) 0.100(3) Uani 0.5880(17) 1 d D U P A 1
H7CA H 0.428932 0.640611 0.531178 0.151 Uiso 0.5880(17) 1 calc R U P A 1
H7CB H 0.466800 0.677148 0.529273 0.151 Uiso 0.5880(17) 1 calc R U P A 1
O8C O 0.5721(8) 0.6193(3) 0.5379(3) 0.101(3) Uani 0.5880(17) 1 d D U P A 1
O9C O 0.5910(11) 0.5920(4) 0.5739(3) 0.106(3) Uani 0.5880(17) 1 d D U P A 1
C15C C 0.5809(19) 0.5915(5) 0.5443(5) 0.100(4) Uani 0.5880(17) 1 d D U P A 1
C16C C 0.5907(12) 0.5564(4) 0.5108(4) 0.105(6) Uani 0.5880(17) 1 d D U P A 1
H16A H 0.581087 0.559131 0.488384 0.157 Uiso 0.5880(17) 1 calc R U P A 1
H16B H 0.639325 0.553287 0.515113 0.157 Uiso 0.5880(17) 1 calc R U P A 1
H16C H 0.557828 0.534425 0.507652 0.157 Uiso 0.5880(17) 1 calc R U P A 1
O12C O 0.5420(10) 0.6604(4) 0.6699(3) 0.126(4) Uani 0.5880(17) 1 d D U P A 1
O13C O 0.5504(10) 0.6299(4) 0.7030(4) 0.127(4) Uani 0.5880(17) 1 d D U P A 1
C27C C 0.5415(17) 0.6569(5) 0.7001(5) 0.132(4) Uani 0.5880(17) 1 d D U P A 1
C28C C 0.5283(18) 0.6923(6) 0.7324(5) 0.152(7) Uani 0.5880(17) 1 d D U P A 1
H28A H 0.522406 0.710896 0.724188 0.228 Uiso 0.5880(17) 1 calc R U P A 1
H28B H 0.485362 0.685656 0.740106 0.228 Uiso 0.5880(17) 1 calc R U P A 1
H28C H 0.568651 0.702626 0.753425 0.228 Uiso 0.5880(17) 1 calc R U P A 1
O14C O 0.6510(8) 0.6195(4) 0.6501(4) 0.117(3) Uani 0.5880(17) 1 d D U P A 1
H14D H 0.679604 0.643608 0.670201 0.175 Uiso 0.5880(17) 1 calc R U P A 1
H14E H 0.681156 0.605651 0.633518 0.175 Uiso 0.5880(17) 1 calc R U P A 1
O15C O 0.5231(8) 0.5791(3) 0.6255(3) 0.108(3) Uani 0.5880(17) 1 d D U P A 1
O16C O 0.4953(10) 0.5163(3) 0.5968(4) 0.108(4) Uani 0.5880(17) 1 d D U P A 1
C29C C 0.4895(17) 0.5455(4) 0.5980(7) 0.112(5) Uani 0.5880(17) 1 d D U P A 1
C30C C 0.4329(12) 0.5458(5) 0.5687(5) 0.116(7) Uani 0.5880(17) 1 d D U P A 1
H30C H 0.434718 0.571499 0.573298 0.173 Uiso 0.5880(17) 1 calc R U P A 1
H30D H 0.441927 0.530890 0.543954 0.173 Uiso 0.5880(17) 1 calc R U P A 1
H30E H 0.386121 0.535106 0.570053 0.173 Uiso 0.5880(17) 1 calc R U P A 1
O19C O 0.6191(9) 0.4898(3) 0.6637(4) 0.116(4) Uani 0.5880(17) 1 d D U P A 1
O20C O 0.5865(8) 0.4276(4) 0.6359(4) 0.116(5) Uani 0.5880(17) 1 d D U P A 1
C41C C 0.6216(14) 0.4570(5) 0.6616(6) 0.122(6) Uani 0.5880(17) 1 d D U P A 1
C42C C 0.6714(15) 0.4600(6) 0.6955(6) 0.141(10) Uani 0.5880(17) 1 d D U P A 1
H42A H 0.693579 0.486294 0.712405 0.211 Uiso 0.5880(17) 1 calc R U P A 1
H42B H 0.644222 0.449776 0.708498 0.211 Uiso 0.5880(17) 1 calc R U P A 1
H42C H 0.708100 0.445944 0.687213 0.211 Uiso 0.5880(17) 1 calc R U P A 1
O21C O 0.4732(8) 0.4648(3) 0.6248(4) 0.110(4) Uani 0.5880(17) 1 d D U P A 1
H21G H 0.467187 0.466808 0.649057 0.165 Uiso 0.5880(17) 1 calc R U P A 1
H21H H 0.428911 0.466650 0.611782 0.165 Uiso 0.5880(17) 1 calc R U P A 1
O401 O -0.2859(13) 0.1692(6) 0.6797(7) 0.189(8) Uani 0.4120(17) 1 d D U P A 2
O402 O -0.3373(18) 0.1788(12) 0.6370(11) 0.249(13) Uani 0.4120(17) 1 d D U P A
2
N401 N 0.4271(10) 0.3518(6) 0.5743(6) 0.120(6) Uani 0.4120(17) 1 d D U P A 2
N402 N 0.0545(16) 0.2304(9) 0.6201(8) 0.164(7) Uani 0.4120(17) 1 d D U P A 2
H40J H 0.067278 0.207927 0.611773 0.197 Uiso 0.4120(17) 1 calc R U P A 2
H40K H 0.052300 0.236477 0.601411 0.197 Uiso 0.4120(17) 1 calc R U P A 2
C401 C 0.3967(12) 0.3152(6) 0.5546(6) 0.117(6) Uani 0.4120(17) 1 d D U P A 2
H401 H 0.409318 0.299696 0.532067 0.141 Uiso 0.4120(17) 1 calc R U P A 2
C402 C 0.3478(11) 0.3015(7) 0.5681(6) 0.117(6) Uani 0.4120(17) 1 d D U P A 2
H402 H 0.326820 0.275685 0.553874 0.140 Uiso 0.4120(17) 1 calc R U P A 2
C403 C 0.3250(9) 0.3210(6) 0.6003(5) 0.118(5) Uani 0.4120(17) 1 d D U P A 2
C404 C 0.3586(12) 0.3588(6) 0.6194(7) 0.122(5) Uani 0.4120(17) 1 d D U P A 2
H404 H 0.346912 0.375007 0.641967 0.147 Uiso 0.4120(17) 1 calc R U P A 2
C405 C 0.4089(13) 0.3727(7) 0.6052(7) 0.115(5) Uani 0.4120(17) 1 d D U P A 2
H405 H 0.431035 0.398429 0.618621 0.138 Uiso 0.4120(17) 1 calc R U P A 2
C406 C 0.2732(9) 0.3033(6) 0.6113(4) 0.139(5) Uani 0.4120(17) 1 d D U P A 2
C407 C 0.2379(12) 0.3261(7) 0.6358(6) 0.146(6) Uani 0.4120(17) 1 d D U P A 2
H407 H 0.250613 0.352056 0.643770 0.175 Uiso 0.4120(17) 1 calc R U P A 2
C408 C 0.1855(13) 0.3141(8) 0.6498(7) 0.154(6) Uani 0.4120(17) 1 d D U P A 2
H408 H 0.163037 0.331355 0.666781 0.185 Uiso 0.4120(17) 1 calc R U P A 2
C409 C 0.1663(12) 0.2761(9) 0.6384(7) 0.153(5) Uani 0.4120(17) 1 d D U P A 2
C410 C 0.1991(15) 0.2513(8) 0.6138(8) 0.160(6) Uani 0.4120(17) 1 d D U P A 2
H410 H 0.186408 0.225332 0.605851 0.191 Uiso 0.4120(17) 1 calc R U P A 2
C411 C 0.2529(15) 0.2660(7) 0.6007(7) 0.154(6) Uani 0.4120(17) 1 d D U P A 2
H411 H 0.275893 0.249154 0.583643 0.184 Uiso 0.4120(17) 1 calc R U P A 2
C412 C 0.1095(14) 0.2581(11) 0.6511(8) 0.154(6) Uani 0.4120(17) 1 d D U P A 2
H41A H 0.131543 0.246111 0.664603 0.184 Uiso 0.4120(17) 1 calc R U P A 2
H41B H 0.088138 0.277644 0.668412 0.184 Uiso 0.4120(17) 1 calc R U P A 2
C413 C -0.0165(15) 0.2260(11) 0.6279(13) 0.164(6) Uani 0.4120(17) 1 d D U P A 2
H41C H -0.052887 0.215585 0.604721 0.197 Uiso 0.4120(17) 1 calc R U P A 2
H41D H -0.024610 0.250410 0.645573 0.197 Uiso 0.4120(17) 1 calc R U P A 2
C414 C -0.0207(14) 0.1997(6) 0.6442(8) 0.166(6) Uani 0.4120(17) 1 d D U P A 2
H41E H 0.016698 0.210455 0.667000 0.199 Uiso 0.4120(17) 1 calc R U P A 2
H41F H -0.010781 0.175809 0.626365 0.199 Uiso 0.4120(17) 1 calc R U P A 2
C415 C -0.0925(13) 0.1915(6) 0.6539(7) 0.170(6) Uani 0.4120(17) 1 d D U P A 2
C416 C -0.1067(15) 0.2134(6) 0.6892(7) 0.169(7) Uani 0.4120(17) 1 d D U P A 2
H416 H -0.071810 0.233998 0.707912 0.203 Uiso 0.4120(17) 1 calc R U P A 2
C417 C -0.1714(15) 0.2046(7) 0.6957(8) 0.170(7) Uani 0.4120(17) 1 d D U P A 2
H417 H -0.181779 0.219018 0.719280 0.204 Uiso 0.4120(17) 1 calc R U P A 2
C418 C -0.2218(13) 0.1747(6) 0.6685(7) 0.169(7) Uani 0.4120(17) 1 d D U P A 2
C419 C -0.2111(16) 0.1540(7) 0.6360(8) 0.171(7) Uani 0.4120(17) 1 d D U P A 2
H419 H -0.247925 0.133832 0.618335 0.206 Uiso 0.4120(17) 1 calc R U P A 2
C420 C -0.1459(16) 0.1606(7) 0.6260(8) 0.168(7) Uani 0.4120(17) 1 d D U P A 2
H420 H -0.137951 0.145321 0.602039 0.202 Uiso 0.4120(17) 1 calc R U P A 2
C421 C -0.3431(15) 0.1719(7) 0.6618(9) 0.220(8) Uani 0.4120(17) 1 d D U P A 2
C422 C -0.4086(17) 0.1652(11) 0.6776(14) 0.230(8) Uani 0.4120(17) 1 d D U P A 2
H42G H -0.432749 0.138541 0.664371 0.276 Uiso 0.4120(17) 1 calc R U P A 2
H42H H -0.394553 0.172973 0.704359 0.276 Uiso 0.4120(17) 1 calc R U P A 2
C423 C -0.456(2) 0.1891(16) 0.6714(19) 0.235(9) Uani 0.4120(17) 1 d D U P A 2
H42I H -0.462447 0.185395 0.645747 0.282 Uiso 0.4120(17) 1 calc R U P A 2
H42J H -0.437961 0.215872 0.689042 0.282 Uiso 0.4120(17) 1 calc R U P A 2
C424 C -0.5280(17) 0.1737(18) 0.6789(14) 0.239(11) Uani 0.4120(17) 1 d D U P A
2
C425 C -0.588(2) 0.168(3) 0.683(2) 0.243(17) Uani 0.4120(17) 1 d D U P A 2
H425 H -0.634952 0.163251 0.685523 0.292 Uiso 0.4120(17) 1 calc R U P A 2
O501 O 1.1267(15) 0.7924(7) 1.1620(7) 0.182(9) Uani 0.4120(17) 1 d D U P A 2
O502 O 1.237(2) 0.8073(17) 1.1608(14) 0.193(17) Uani 0.4120(17) 1 d D U P A 2
N501 N 0.6662(10) 0.5658(6) 0.7097(5) 0.128(5) Uani 0.4120(17) 1 d D U P A 2
N502 N 0.9294(19) 0.7075(8) 0.9553(6) 0.158(7) Uani 0.4120(17) 1 d D U P A 2
H50J H 0.882426 0.701954 0.954733 0.190 Uiso 0.4120(17) 1 calc R U P A 2
H50K H 0.937924 0.728769 0.953309 0.190 Uiso 0.4120(17) 1 calc R U P A 2
C501 C 0.6996(13) 0.6019(7) 0.7238(6) 0.131(5) Uani 0.4120(17) 1 d D U P A 2
H501 H 0.691859 0.614904 0.710117 0.158 Uiso 0.4120(17) 1 calc R U P A 2
C502 C 0.7441(12) 0.6194(7) 0.7575(6) 0.132(5) Uani 0.4120(17) 1 d D U P A 2
H502 H 0.766716 0.644786 0.766644 0.159 Uiso 0.4120(17) 1 calc R U P A 2
C503 C 0.7585(8) 0.6029(6) 0.7792(5) 0.136(5) Uani 0.4120(17) 1 d D U P A 2
C504 C 0.7225(12) 0.5657(6) 0.7632(6) 0.134(6) Uani 0.4120(17) 1 d D U P A 2
H504 H 0.729128 0.551848 0.776237 0.161 Uiso 0.4120(17) 1 calc R U P A 2
C505 C 0.6779(13) 0.5487(6) 0.7291(6) 0.136(6) Uani 0.4120(17) 1 d D U P A 2
H505 H 0.654477 0.523395 0.719228 0.163 Uiso 0.4120(17) 1 calc R U P A 2
C506 C 0.8044(8) 0.6203(6) 0.8144(4) 0.141(5) Uani 0.4120(17) 1 d D U P A 2
C507 C 0.8131(13) 0.6576(7) 0.8366(6) 0.143(6) Uani 0.4120(17) 1 d D U P A 2
H507 H 0.787358 0.670871 0.827412 0.172 Uiso 0.4120(17) 1 calc R U P A 2
C508 C 0.8560(14) 0.6775(8) 0.8710(6) 0.148(6) Uani 0.4120(17) 1 d D U P A 2
H508 H 0.859101 0.703627 0.884798 0.178 Uiso 0.4120(17) 1 calc R U P A 2
C509 C 0.8948(11) 0.6598(7) 0.8859(5) 0.154(6) Uani 0.4120(17) 1 d D U P A 2
C510 C 0.8886(13) 0.6217(7) 0.8648(6) 0.148(6) Uani 0.4120(17) 1 d D U P A 2
H510 H 0.914348 0.608414 0.873897 0.177 Uiso 0.4120(17) 1 calc R U P A 2
C511 C 0.8431(12) 0.6030(7) 0.8293(6) 0.144(6) Uani 0.4120(17) 1 d D U P A 2
H511 H 0.839213 0.576883 0.815036 0.173 Uiso 0.4120(17) 1 calc R U P A 2
C512 C 0.9442(14) 0.6782(10) 0.9235(5) 0.166(7) Uani 0.4120(17) 1 d D U P A 2
H51A H 0.950911 0.658109 0.929836 0.199 Uiso 0.4120(17) 1 calc R U P A 2
H51B H 0.990591 0.687992 0.920274 0.199 Uiso 0.4120(17) 1 calc R U P A 2
C513 C 0.968(3) 0.7154(8) 0.9918(7) 0.165(7) Uani 0.4120(17) 1 d D U P A 2
H51C H 1.005427 0.700551 0.988650 0.198 Uiso 0.4120(17) 1 calc R U P A 2
H51D H 0.935806 0.708350 1.005187 0.198 Uiso 0.4120(17) 1 calc R U P A 2
C514 C 1.0023(16) 0.7567(7) 1.0140(6) 0.176(7) Uani 0.4120(17) 1 d D U P A 2
H51E H 0.966199 0.771465 1.013805 0.211 Uiso 0.4120(17) 1 calc R U P A 2
H51F H 1.039676 0.762875 1.002314 0.211 Uiso 0.4120(17) 1 calc R U P A 2
C515 C 1.0348(12) 0.7673(6) 1.0546(6) 0.181(6) Uani 0.4120(17) 1 d D U P A 2
C516 C 1.0181(14) 0.7957(7) 1.0859(7) 0.179(7) Uani 0.4120(17) 1 d D U P A 2
H516 H 0.985178 0.809754 1.082884 0.215 Uiso 0.4120(17) 1 calc R U P A 2
C517 C 1.0499(15) 0.8028(8) 1.1207(7) 0.179(7) Uani 0.4120(17) 1 d D U P A 2
H517 H 1.038917 0.821939 1.141816 0.215 Uiso 0.4120(17) 1 calc R U P A 2
C518 C 1.0977(13) 0.7827(7) 1.1253(7) 0.183(6) Uani 0.4120(17) 1 d D U P A 2
C519 C 1.1149(16) 0.7561(8) 1.0974(8) 0.186(6) Uani 0.4120(17) 1 d D U P A 2
H519 H 1.148121 0.742989 1.101925 0.223 Uiso 0.4120(17) 1 calc R U P A 2
C520 C 1.0849(16) 0.7465(8) 1.0602(8) 0.186(6) Uani 0.4120(17) 1 d D U P A 2
H520 H 1.097478 0.727216 1.039788 0.223 Uiso 0.4120(17) 1 calc R U P A 2
C521 C 1.1933(18) 0.8040(9) 1.1776(9) 0.206(9) Uani 0.4120(17) 1 d D U P A 2
C522 C 1.202(3) 0.8116(12) 1.2187(10) 0.219(10) Uani 0.4120(17) 1 d D U P A 2
H52A H 1.184610 0.834174 1.233651 0.263 Uiso 0.4120(17) 1 calc R U P A 2
H52B H 1.175000 0.790153 1.219955 0.263 Uiso 0.4120(17) 1 calc R U P A 2
C523 C 1.280(3) 0.8172(13) 1.2330(15) 0.228(11) Uani 0.4120(17) 1 d D U P A 2
H52C H 1.304155 0.803433 1.212830 0.273 Uiso 0.4120(17) 1 calc R U P A 2
H52D H 1.288894 0.809518 1.252508 0.273 Uiso 0.4120(17) 1 calc R U P A 2
C524 C 1.304(3) 0.8608(13) 1.2494(12) 0.253(12) Uani 0.4120(17) 1 d D U P A 2
C525 C 1.318(2) 0.8939(13) 1.2613(18) 0.283(18) Uani 0.4120(17) 1 d D U P A 2
H525 H 1.329254 0.920237 1.270779 0.340 Uiso 0.4120(17) 1 calc R U P A 2
O601 O 0.5676(12) 1.1825(7) 0.8877(8) 0.154(9) Uani 0.4120(17) 1 d D U P A 2
O602 O 0.473(3) 1.1737(12) 0.8482(13) 0.17(2) Uani 0.4120(17) 1 d D U P A 2
N601 N 0.5266(9) 0.7119(5) 0.6430(5) 0.107(4) Uani 0.4120(17) 1 d D U P A 2
N602 N 0.5625(15) 0.9688(6) 0.7775(7) 0.119(6) Uani 0.4120(17) 1 d D U P A 2
H60J H 0.604832 0.969139 0.770511 0.142 Uiso 0.4120(17) 1 calc R U P A 2
H60K H 0.565190 0.960840 0.794880 0.142 Uiso 0.4120(17) 1 calc R U P A 2
C601 C 0.5066(11) 0.7285(6) 0.6228(6) 0.112(4) Uani 0.4120(17) 1 d D U P A 2
H601 H 0.494922 0.714194 0.596498 0.134 Uiso 0.4120(17) 1 calc R U P A 2
C602 C 0.5026(11) 0.7649(6) 0.6387(6) 0.111(4) Uani 0.4120(17) 1 d D U P A 2
H602 H 0.488205 0.775175 0.623165 0.133 Uiso 0.4120(17) 1 calc R U P A 2
C603 C 0.5185(6) 0.7875(5) 0.6764(5) 0.111(5) Uani 0.4120(17) 1 d D U P A 2
C604 C 0.5392(10) 0.7691(5) 0.6965(6) 0.113(5) Uani 0.4120(17) 1 d D U P A 2
H604 H 0.551170 0.782709 0.722834 0.136 Uiso 0.4120(17) 1 calc R U P A 2
C605 C 0.5426(11) 0.7320(5) 0.6793(6) 0.111(5) Uani 0.4120(17) 1 d D U P A 2
H605 H 0.556842 0.720709 0.693904 0.133 Uiso 0.4120(17) 1 calc R U P A 2
C606 C 0.5156(6) 0.8255(5) 0.6948(5) 0.112(4) Uani 0.4120(17) 1 d D U P A 2
C607 C 0.5228(10) 0.8456(6) 0.6761(6) 0.113(5) Uani 0.4120(17) 1 d D U P A 2
H607 H 0.529539 0.833230 0.651445 0.135 Uiso 0.4120(17) 1 calc R U P A 2
C608 C 0.5209(12) 0.8829(6) 0.6913(6) 0.110(5) Uani 0.4120(17) 1 d D U P A 2
H608 H 0.526263 0.895630 0.677050 0.133 Uiso 0.4120(17) 1 calc R U P A 2
C609 C 0.5113(8) 0.9018(5) 0.7271(6) 0.111(4) Uani 0.4120(17) 1 d D U P A 2
C610 C 0.5036(11) 0.8829(6) 0.7473(7) 0.112(5) Uani 0.4120(17) 1 d D U P A 2
H610 H 0.496883 0.895305 0.771994 0.135 Uiso 0.4120(17) 1 calc R U P A 2
C611 C 0.5060(11) 0.8445(6) 0.7303(6) 0.113(5) Uani 0.4120(17) 1 d D U P A 2
H611 H 0.500679 0.831407 0.744208 0.135 Uiso 0.4120(17) 1 calc R U P A 2
C612 C 0.5084(11) 0.9430(5) 0.7460(7) 0.111(6) Uani 0.4120(17) 1 d D U P A 2
H61A H 0.508095 0.951622 0.727154 0.133 Uiso 0.4120(17) 1 calc R U P A 2
H61B H 0.462566 0.944890 0.753795 0.133 Uiso 0.4120(17) 1 calc R U P A 2
C613 C 0.5496(15) 1.0070(6) 0.7942(12) 0.128(7) Uani 0.4120(17) 1 d D U P A 2
H61C H 0.529899 1.011925 0.816465 0.153 Uiso 0.4120(17) 1 calc R U P A 2
H61D H 0.514375 1.009280 0.776218 0.153 Uiso 0.4120(17) 1 calc R U P A 2
C614 C 0.6175(11) 1.0358(6) 0.8049(8) 0.135(7) Uani 0.4120(17) 1 d D U P A 2
H61E H 0.633548 1.033465 0.782309 0.162 Uiso 0.4120(17) 1 calc R U P A 2
H61F H 0.654958 1.031462 0.820088 0.162 Uiso 0.4120(17) 1 calc R U P A 2
C615 C 0.6040(9) 1.0757(6) 0.8274(7) 0.136(6) Uani 0.4120(17) 1 d D U P A 2
C616 C 0.6202(12) 1.1036(7) 0.8169(7) 0.139(6) Uani 0.4120(17) 1 d D U P A 2
H616 H 0.639964 1.098873 0.795716 0.166 Uiso 0.4120(17) 1 calc R U P A 2
C617 C 0.6066(12) 1.1378(8) 0.8382(8) 0.141(6) Uani 0.4120(17) 1 d D U P A 2
H617 H 0.617317 1.156862 0.831473 0.169 Uiso 0.4120(17) 1 calc R U P A 2
C618 C 0.5782(9) 1.1457(7) 0.8689(7) 0.136(6) Uani 0.4120(17) 1 d D U P A 2
C619 C 0.5622(13) 1.1210(8) 0.8799(8) 0.136(6) Uani 0.4120(17) 1 d D U P A 2
H619 H 0.542552 1.127395 0.901311 0.164 Uiso 0.4120(17) 1 calc R U P A 2
C620 C 0.5742(13) 1.0844(8) 0.8597(8) 0.134(6) Uani 0.4120(17) 1 d D U P A 2
H620 H 0.562726 1.066116 0.867362 0.161 Uiso 0.4120(17) 1 calc R U P A 2
C621 C 0.5157(17) 1.1936(9) 0.8759(10) 0.178(10) Uani 0.4120(17) 1 d D U P A 2
C622 C 0.5174(19) 1.2355(9) 0.9021(13) 0.188(10) Uani 0.4120(17) 1 d D U P A 2
H62A H 0.515408 1.239552 0.927473 0.226 Uiso 0.4120(17) 1 calc R U P A 2
H62B H 0.561244 1.251583 0.903338 0.226 Uiso 0.4120(17) 1 calc R U P A 2
C623 C 0.453(2) 1.2442(11) 0.8856(16) 0.193(10) Uani 0.4120(17) 1 d D U P A 2
H62C H 0.455820 1.241925 0.860937 0.231 Uiso 0.4120(17) 1 calc R U P A 2
H62D H 0.446509 1.269447 0.902131 0.231 Uiso 0.4120(17) 1 calc R U P A 2
C624 C 0.393(2) 1.2126(12) 0.8828(11) 0.213(11) Uani 0.4120(17) 1 d D U P A 2
C625 C 0.338(2) 1.1916(14) 0.8776(11) 0.262(17) Uani 0.4120(17) 1 d D U P A 2
H625 H 0.295605 1.174991 0.873427 0.315 Uiso 0.4120(17) 1 calc R U P A 2
Ni1D Ni 0.5252(3) 0.46043(11) 0.60327(13) 0.1086(17) Uani 0.4120(17) 1 d D U P
A 2
Ni2D Ni 0.5856(3) 0.54167(11) 0.66323(12) 0.1166(18) Uani 0.4120(17) 1 d D U P
A 2
Ni3D Ni 0.5829(3) 0.60141(10) 0.63776(10) 0.1049(16) Uani 0.4120(17) 1 d D U P
A 2
Ni4D Ni 0.5676(3) 0.66413(11) 0.61824(11) 0.1017(16) Uani 0.4120(17) 1 d D U P
A 2
Ni5D Ni 0.5367(3) 0.64122(10) 0.53557(11) 0.1030(15) Uani 0.4120(17) 1 d D U P
A 2
Ni6D Ni 0.5230(3) 0.62252(11) 0.45357(11) 0.0993(15) Uani 0.4120(17) 1 d D U P
A 2
Cl1D Cl 0.4738(9) 0.7075(3) 0.7383(4) 0.201(6) Uani 0.4120(17) 1 d D U P A 2
O4D O 0.5515(14) 0.5910(5) 0.6787(5) 0.121(4) Uani 0.4120(17) 1 d D U P A 2
N1D N 0.5151(11) 0.6446(5) 0.7109(6) 0.137(5) Uani 0.4120(17) 1 d D U P A 2
C3D C 0.5365(18) 0.6149(6) 0.7105(6) 0.131(5) Uani 0.4120(17) 1 d D U P A 2
C4D C 0.5382(18) 0.6093(7) 0.7410(6) 0.137(6) Uani 0.4120(17) 1 d D U P A 2
H4DA H 0.549953 0.587281 0.740306 0.165 Uiso 0.4120(17) 1 calc R U P A 2
C5D C 0.5230(19) 0.6355(7) 0.7721(6) 0.155(7) Uani 0.4120(17) 1 d D U P A 2
H5DA H 0.523844 0.631549 0.793112 0.186 Uiso 0.4120(17) 1 calc R U P A 2
C6D C 0.5064(17) 0.6676(7) 0.7738(6) 0.159(8) Uani 0.4120(17) 1 d D U P A 2
H6D H 0.500115 0.687050 0.796230 0.191 Uiso 0.4120(17) 1 calc R U P A 2
C7D C 0.4996(9) 0.6701(5) 0.7426(6) 0.154(7) Uani 0.4120(17) 1 d D U P A 2
Cl2D Cl 0.8172(10) 0.4868(4) 0.6206(5) 0.237(7) Uani 0.4120(17) 1 d D U P A 2
O5D O 0.6420(10) 0.5629(5) 0.6356(6) 0.119(3) Uani 0.4120(17) 1 d D U P A 2
N2D N 0.7263(12) 0.5297(6) 0.6274(6) 0.144(5) Uani 0.4120(17) 1 d D U P A 2
C8D C 0.7043(12) 0.5591(8) 0.6272(10) 0.140(5) Uani 0.4120(17) 1 d D U P A 2
C9D C 0.7455(15) 0.5836(8) 0.6202(10) 0.151(6) Uani 0.4120(17) 1 d D U P A 2
H9DA H 0.733785 0.606934 0.625298 0.182 Uiso 0.4120(17) 1 calc R U P A 2
C10D C 0.8038(17) 0.5748(9) 0.6060(11) 0.174(6) Uani 0.4120(17) 1 d D U P A 2
H10M H 0.826548 0.588976 0.595968 0.209 Uiso 0.4120(17) 1 calc R U P A 2
C11D C 0.8294(16) 0.5455(9) 0.6061(10) 0.174(6) Uani 0.4120(17) 1 d D U P A 2
H11H H 0.872084 0.539870 0.598431 0.209 Uiso 0.4120(17) 1 calc R U P A 2
C12D C 0.7894(13) 0.5249(5) 0.6181(5) 0.169(6) Uani 0.4120(17) 1 d D U P A 2
Cl3D Cl 0.7284(6) 0.7424(3) 0.5247(2) 0.149(4) Uani 0.4120(17) 1 d D U P A 2
O11D O 0.6096(10) 0.6797(4) 0.5823(3) 0.098(4) Uani 0.4120(17) 1 d D U P A 2
N3D N 0.6692(9) 0.7137(5) 0.5599(5) 0.113(5) Uani 0.4120(17) 1 d D U P A 2
C17D C 0.6526(14) 0.7112(5) 0.5894(5) 0.104(5) Uani 0.4120(17) 1 d D U P A 2
C18D C 0.6728(15) 0.7411(5) 0.6238(5) 0.113(6) Uani 0.4120(17) 1 d D U P A 2
H18K H 0.659749 0.739223 0.644380 0.135 Uiso 0.4120(17) 1 calc R U P A 2
C19D C 0.7118(16) 0.7737(6) 0.6287(6) 0.126(8) Uani 0.4120(17) 1 d D U P A 2
H19K H 0.725395 0.794495 0.652804 0.151 Uiso 0.4120(17) 1 calc R U P A 2
C20D C 0.7315(15) 0.7769(6) 0.5997(5) 0.122(8) Uani 0.4120(17) 1 d D U P A 2
H20M H 0.759058 0.799475 0.603002 0.147 Uiso 0.4120(17) 1 calc R U P A 2
C21D C 0.7103(8) 0.7469(5) 0.5665(5) 0.118(7) Uani 0.4120(17) 1 d D U P A 2
Cl4D Cl 0.3092(10) 0.6289(5) 0.6449(4) 0.235(7) Uani 0.4120(17) 1 d D U P A 2
O12D O 0.4816(8) 0.6405(5) 0.5747(3) 0.103(3) Uani 0.4120(17) 1 d D U P A 2
N4D N 0.3959(12) 0.6350(6) 0.6047(6) 0.121(4) Uani 0.4120(17) 1 d D U P A 2
C22D C 0.4139(11) 0.6389(9) 0.5763(7) 0.116(5) Uani 0.4120(17) 1 d D U P A 2
C23D C 0.3657(14) 0.6425(10) 0.5521(8) 0.124(5) Uani 0.4120(17) 1 d D U P A 2
H23K H 0.379040 0.644228 0.531490 0.149 Uiso 0.4120(17) 1 calc R U P A 2
C24D C 0.2986(14) 0.6438(10) 0.5572(8) 0.139(6) Uani 0.4120(17) 1 d D U P A 2
H24K H 0.265227 0.645749 0.539640 0.167 Uiso 0.4120(17) 1 calc R U P A 2
C25D C 0.2782(14) 0.6422(9) 0.5869(8) 0.139(6) Uani 0.4120(17) 1 d D U P A 2
H25K H 0.233256 0.645730 0.592644 0.166 Uiso 0.4120(17) 1 calc R U P A 2
C26D C 0.3278(13) 0.6353(4) 0.6076(5) 0.133(5) Uani 0.4120(17) 1 d D U P A 2
Cl5D Cl 0.2757(8) 0.5327(3) 0.2909(3) 0.209(7) Uani 0.4120(17) 1 d D U P A 2
O18D O 0.4498(12) 0.5893(5) 0.4053(5) 0.102(5) Uani 0.4120(17) 1 d D U P A 2
N5D N 0.3668(10) 0.5670(6) 0.3522(5) 0.133(8) Uani 0.4120(17) 1 d D U P A 2
C31D C 0.4093(15) 0.5965(5) 0.3822(6) 0.118(7) Uani 0.4120(17) 1 d D U P A 2
C32D C 0.4112(16) 0.6326(5) 0.3886(7) 0.125(7) Uani 0.4120(17) 1 d D U P A 2
H32F H 0.439963 0.653263 0.410287 0.150 Uiso 0.4120(17) 1 calc R U P A 2
C33D C 0.3702(17) 0.6373(6) 0.3624(7) 0.143(8) Uani 0.4120(17) 1 d D U P A 2
H33K H 0.368325 0.661847 0.366732 0.171 Uiso 0.4120(17) 1 calc R U P A 2
C34D C 0.3318(15) 0.6078(5) 0.3304(7) 0.150(9) Uani 0.4120(17) 1 d D U P A 2
H34K H 0.309164 0.611244 0.310731 0.181 Uiso 0.4120(17) 1 calc R U P A 2
C35D C 0.3271(9) 0.5739(5) 0.3274(5) 0.144(8) Uani 0.4120(17) 1 d D U P A 2
Cl6D Cl 0.7846(7) 0.6155(3) 0.5204(3) 0.175(5) Uani 0.4120(17) 1 d D U P A 2
O19D O 0.5647(11) 0.5760(4) 0.4309(6) 0.109(5) Uani 0.4120(17) 1 d D U P A 2
N6D N 0.6710(12) 0.5932(6) 0.4702(6) 0.120(5) Uani 0.4120(17) 1 d D U P A 2
C36D C 0.6304(12) 0.5713(8) 0.4360(7) 0.114(5) Uani 0.4120(17) 1 d D U P A 2
C37D C 0.6540(16) 0.5441(8) 0.4095(7) 0.124(6) Uani 0.4120(17) 1 d D U P A 2
H37D H 0.626862 0.531370 0.384839 0.148 Uiso 0.4120(17) 1 calc R U P A 2
C38D C 0.7155(16) 0.5345(8) 0.4172(8) 0.135(6) Uani 0.4120(17) 1 d D U P A 2
H38K H 0.728792 0.513589 0.398923 0.162 Uiso 0.4120(17) 1 calc R U P A 2
C39D C 0.7581(17) 0.5553(9) 0.4517(8) 0.139(7) Uani 0.4120(17) 1 d D U P A 2
H39K H 0.801476 0.549677 0.458479 0.167 Uiso 0.4120(17) 1 calc R U P A 2
C40D C 0.7341(12) 0.5849(6) 0.4758(5) 0.134(6) Uani 0.4120(17) 1 d D U P A 2
O1D O 0.4836(12) 0.4630(5) 0.6464(4) 0.114(5) Uani 0.4120(17) 1 d D U P A 2
O2D O 0.5228(12) 0.5232(5) 0.6900(5) 0.126(4) Uani 0.4120(17) 1 d D U P A 2
C1D C 0.493(2) 0.4914(6) 0.6801(6) 0.126(5) Uani 0.4120(17) 1 d D U P A 2
C2D C 0.461(3) 0.4811(9) 0.7074(8) 0.168(9) Uani 0.4120(17) 1 d D U P A 2
H2DA H 0.439740 0.454328 0.694844 0.253 Uiso 0.4120(17) 1 calc R U P A 2
H2DB H 0.498504 0.486849 0.728661 0.253 Uiso 0.4120(17) 1 calc R U P A 2
H2DC H 0.425069 0.495409 0.716048 0.253 Uiso 0.4120(17) 1 calc R U P A 2
O3D O 0.6179(11) 0.4925(4) 0.6402(5) 0.111(4) Uani 0.4120(17) 1 d D U P A 2
H3DA H 0.631235 0.483904 0.658462 0.167 Uiso 0.4120(17) 1 calc R U P A 2
H3DB H 0.657307 0.493849 0.627606 0.167 Uiso 0.4120(17) 1 calc R U P A 2
O6D O 0.5123(12) 0.5132(3) 0.6146(4) 0.112(4) Uani 0.4120(17) 1 d D U P A 2
O7D O 0.5037(13) 0.5592(5) 0.5994(7) 0.113(4) Uani 0.4120(17) 1 d D U P A 2
C13D C 0.492(3) 0.5266(6) 0.5922(8) 0.108(5) Uani 0.4120(17) 1 d D U P A 2
C14D C 0.4391(17) 0.4992(7) 0.5559(6) 0.116(8) Uani 0.4120(17) 1 d D U P A 2
H14O H 0.433992 0.473887 0.552887 0.174 Uiso 0.4120(17) 1 calc R U P A 2
H14P H 0.393161 0.506319 0.556693 0.174 Uiso 0.4120(17) 1 calc R U P A 2
H14Q H 0.456345 0.499948 0.534868 0.174 Uiso 0.4120(17) 1 calc R U P A 2
O8D O 0.6613(11) 0.6427(4) 0.6752(5) 0.115(5) Uani 0.4120(17) 1 d D U P A 2
O9D O 0.6551(10) 0.6886(5) 0.6608(5) 0.107(4) Uani 0.4120(17) 1 d D U P A 2
C15D C 0.6809(18) 0.6770(6) 0.6801(8) 0.117(5) Uani 0.4120(17) 1 d D U P A 2
C16D C 0.7439(18) 0.7016(7) 0.7131(9) 0.139(10) Uani 0.4120(17) 1 d D U P A 2
H16D H 0.757923 0.687525 0.725730 0.209 Uiso 0.4120(17) 1 calc R U P A 2
H16E H 0.783798 0.709035 0.703878 0.209 Uiso 0.4120(17) 1 calc R U P A 2
H16F H 0.729833 0.723984 0.730540 0.209 Uiso 0.4120(17) 1 calc R U P A 2
O10D O 0.5185(11) 0.6381(5) 0.6437(6) 0.111(4) Uani 0.4120(17) 1 d D U P A 2
H10N H 0.520060 0.655331 0.670019 0.166 Uiso 0.4120(17) 1 calc R U P A 2
H10O H 0.468966 0.625286 0.630563 0.166 Uiso 0.4120(17) 1 calc R U P A 2
O13D O 0.6016(11) 0.6147(4) 0.5972(4) 0.100(3) Uani 0.4120(17) 1 d D U P A 2
O14D O 0.5801(15) 0.6000(5) 0.5371(5) 0.096(4) Uani 0.4120(17) 1 d D U P A 2
C27D C 0.599(3) 0.5929(8) 0.5615(5) 0.101(4) Uani 0.4120(17) 1 d D U P A 2
C28D C 0.6303(16) 0.5580(6) 0.5523(7) 0.107(7) Uani 0.4120(17) 1 d D U P A 2
H28M H 0.643337 0.555868 0.574873 0.160 Uiso 0.4120(17) 1 calc R U P A 2
H28N H 0.594985 0.535726 0.533975 0.160 Uiso 0.4120(17) 1 calc R U P A 2
H28O H 0.672324 0.560064 0.542086 0.160 Uiso 0.4120(17) 1 calc R U P A 2
O15D O 0.4918(11) 0.6818(5) 0.5333(5) 0.102(4) Uani 0.4120(17) 1 d D U P A 2
O16D O 0.4782(12) 0.6679(5) 0.4740(5) 0.104(4) Uani 0.4120(17) 1 d D U P A 2
C29D C 0.475(2) 0.6884(6) 0.5051(6) 0.108(5) Uani 0.4120(17) 1 d D U P A 2
C30D C 0.455(2) 0.7264(7) 0.5158(8) 0.125(8) Uani 0.4120(17) 1 d D U P A 2
H30O H 0.455201 0.739061 0.542448 0.188 Uiso 0.4120(17) 1 calc R U P A 2
H30P H 0.488553 0.741796 0.510069 0.188 Uiso 0.4120(17) 1 calc R U P A 2
H30Q H 0.407159 0.722343 0.501820 0.188 Uiso 0.4120(17) 1 calc R U P A 2
O17D O 0.5992(10) 0.6442(6) 0.5009(3) 0.100(4) Uani 0.4120(17) 1 d D U P A 2
H17A H 0.634920 0.628652 0.498374 0.150 Uiso 0.4120(17) 1 calc R U P A 2
H17B H 0.622923 0.670162 0.508673 0.150 Uiso 0.4120(17) 1 calc R U P A 2
O20D O 0.4745(10) 0.6033(4) 0.4851(3) 0.097(4) Uani 0.4120(17) 1 d D U P A 2
O21D O 0.4356(19) 0.5422(5) 0.4402(6) 0.092(5) Uani 0.4120(17) 1 d D U P A 2
C41D C 0.442(3) 0.5677(6) 0.4712(7) 0.097(5) Uani 0.4120(17) 1 d D U P A 2
C42D C 0.4113(17) 0.5573(7) 0.4987(6) 0.106(7) Uani 0.4120(17) 1 d D U P A 2
H42D H 0.419417 0.579598 0.522795 0.159 Uiso 0.4120(17) 1 calc R U P A 2
H42E H 0.360452 0.546958 0.489198 0.159 Uiso 0.4120(17) 1 calc R U P A 2
H42F H 0.434404 0.538608 0.501426 0.159 Uiso 0.4120(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 F1 1.929(10) . ?
Ni1 F8 1.924(11) . ?
Ni1 O1 1.916(14) . ?
Ni1 O3 1.962(15) . ?
Ni1 O30 1.889(15) . ?
Ni1 O32 1.970(16) . ?
Ni2 F1 1.905(9) . ?
Ni2 F2 1.903(7) . ?
Ni2 O2 1.949(12) . ?
Ni2 O4 1.872(12) . ?
Ni2 O5 1.930(11) . ?
Ni2 O7 1.873(13) . ?
Ni3 F2 1.916(8) . ?
Ni3 F3 1.915(8) . ?
Ni3 O6 1.931(10) . ?
Ni3 O8 1.976(12) . ?
Ni3 O9 1.903(11) . ?
Ni3 O11 1.910(10) . ?
Ni4 F3 1.935(7) . ?
Ni4 F4 1.943(9) . ?
Ni4 O10 1.927(11) . ?
Ni4 O12 1.941(11) . ?
Ni4 O13 1.936(10) . ?
Ni4 O15 1.951(12) . ?
Ni5 F4 1.975(8) . ?
Ni5 F5 1.955(8) . ?
Ni5 O14 1.951(12) . ?
Ni5 O16 1.930(15) . ?
Ni5 O17 1.943(12) . ?
Ni5 O19 1.907(17) . ?
Ni6 F5 1.926(9) . ?
Ni6 F6 1.950(10) . ?
Ni6 O18 1.926(13) . ?
Ni6 O20 1.902(15) . ?
Ni6 O21 1.953(14) . ?
Ni6 O23 1.974(13) . ?
Ni7 F6 1.912(9) . ?
Ni7 F7 1.930(10) . ?
Ni7 O22 1.974(14) . ?
Ni7 O24 1.972(14) . ?
Ni7 O25 1.941(13) . ?
Ni7 O27 1.988(17) . ?
Ni8 F7 1.941(10) . ?
Ni8 F8 1.943(9) . ?
Ni8 O26 1.904(14) . ?
Ni8 O28 1.862(18) . ?
Ni8 O29 1.921(16) . ?
Ni8 O31 1.934(16) . ?
O1 C1 1.229(12) . ?
O2 C1 1.233(13) . ?
C1 C2 1.600(13) . ?
C2 C3 1.450(14) . ?
C2 C4 1.496(14) . ?
C2 C5 1.496(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4D 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5D 0.9800 . ?
O3 C6 1.249(12) . ?
O4 C6 1.254(11) . ?
C6 C7 1.562(12) . ?
C7 C8 1.451(12) . ?
C7 C9 1.510(13) . ?
C7 C10 1.513(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9D 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
O5 C11 1.230(11) . ?
O6 C11 1.219(11) . ?
C11 C12 1.582(12) . ?
C12 C13 1.485(12) . ?
C12 C14 1.498(13) . ?
C12 C15 1.502(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14F 0.9800 . ?
C14 H14G 0.9800 . ?
C14 H14H 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O7 C16 1.226(11) . ?
O8 C16 1.238(12) . ?
C16 C17 1.580(12) . ?
C17 C18 1.447(13) . ?
C17 C19 1.480(13) . ?
C17 C20 1.510(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18D 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19D 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
O9 C21 1.242(11) . ?
O10 C21 1.237(11) . ?
C21 C22 1.572(12) . ?
C22 C23 1.461(13) . ?
C22 C24 1.478(13) . ?
C22 C25 1.489(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23D 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24D 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25D 0.9800 . ?
O11 C26 1.253(11) . ?
O12 C26 1.251(11) . ?
C26 C27 1.581(12) . ?
C27 C28 1.472(12) . ?
C27 C29 1.498(12) . ?
C27 C30 1.514(12) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30F 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
O13 C31 1.217(12) . ?
O14 C31 1.250(12) . ?
C31 C32 1.593(13) . ?
C32 C33 1.459(13) . ?
C32 C34 1.487(13) . ?
C32 C35 1.498(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33D 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34D 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O15 C36 1.238(12) . ?
O16 C36 1.253(12) . ?
C36 C37 1.558(12) . ?
C37 C38 1.469(13) . ?
C37 C39 1.486(14) . ?
C37 C40 1.516(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38D 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39D 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C41 1.230(12) . ?
O18 C41 1.216(12) . ?
C41 C42 1.568(12) . ?
C42 C43 1.450(13) . ?
C42 C44 1.517(13) . ?
C42 C45 1.471(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O19 C46 1.257(13) . ?
O20 C46 1.240(13) . ?
C46 C47 1.594(13) . ?
C47 C48 1.434(14) . ?
C47 C49 1.473(14) . ?
C47 C50 1.500(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O21 C51 1.229(12) . ?
O22 C51 1.237(12) . ?
C51 C52 1.593(13) . ?
C52 C53 1.451(14) . ?
C52 C54 1.501(14) . ?
C52 C55 1.505(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O23 C56 1.222(12) . ?
O24 C56 1.244(11) . ?
C56 C57 1.565(12) . ?
C57 C58 1.457(13) . ?
C57 C59 1.521(13) . ?
C57 C60 1.500(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O25 C61 1.241(13) . ?
O26 C61 1.218(13) . ?
C61 C62 1.611(13) . ?
C62 C63 1.453(14) . ?
C62 C64 1.478(14) . ?
C62 C65 1.487(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O27 C66 1.261(13) . ?
O28 C66 1.217(13) . ?
C66 C67 1.592(13) . ?
C67 C68 1.439(14) . ?
C67 C69 1.494(14) . ?
C67 C70 1.511(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O29 C71 1.226(13) . ?
O30 C71 1.227(13) . ?
C71 C72 1.601(14) . ?
C72 C73 1.485(14) . ?
C72 C74 1.490(14) . ?
C72 C75 1.495(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O31 C76 1.207(12) . ?
O32 C76 1.221(13) . ?
C76 C77 1.601(13) . ?
C77 C78 1.445(13) . ?
C77 C79 1.488(13) . ?
C77 C80 1.519(14) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Ni1A F1A 1.864(11) . ?
Ni1A F8A 1.957(15) . ?
Ni1A O1A 1.956(19) . ?
Ni1A O3A 1.989(14) . ?
Ni1A O30A 1.949(16) . ?
Ni1A O32A 1.943(16) . ?
Cr2A F1A 1.957(14) . ?
Cr2A F2A 1.874(11) . ?
Cr2A O2A 2.015(18) . ?
Cr2A O4A 1.941(15) . ?
Cr2A O5A 1.902(18) . ?
Cr2A O7A 1.895(13) . ?
Cr3A F2A 1.975(12) . ?
Cr3A F3A 1.965(11) . ?
Cr3A O6A 1.936(17) . ?
Cr3A O8A 1.989(13) . ?
Cr3A O9A 1.986(14) . ?
Cr3A O11A 1.970(13) . ?
Cr4A F3A 1.899(10) . ?
Cr4A F4A 1.986(10) . ?
Cr4A O10A 1.974(12) . ?
Cr4A O12A 1.965(11) . ?
Cr4A O13A 2.018(12) . ?
Cr4A O15A 2.012(11) . ?
Cr5A F4A 1.878(10) . ?
Cr5A F5A 1.908(9) . ?
Cr5A O14A 1.895(11) . ?
Cr5A O16A 1.919(11) . ?
Cr5A O17A 1.985(13) . ?
Cr5A O19A 1.962(11) . ?
Cr6A F5A 1.924(11) . ?
Cr6A F6A 1.964(12) . ?
Cr6A O18A 1.921(15) . ?
Cr6A O20A 1.940(12) . ?
Cr6A O21A 1.909(16) . ?
Cr6A O23A 1.920(12) . ?
Cr7A F6A 1.899(10) . ?
Cr7A F7A 2.003(16) . ?
Cr7A O22A 1.965(19) . ?
Cr7A O24A 1.937(13) . ?
Cr7A O25A 1.920(16) . ?
Cr7A O27A 1.967(15) . ?
Cr8A F7A 1.869(13) . ?
Cr8A F8A 1.893(14) . ?
Cr8A O26A 2.030(17) . ?
Cr8A O28A 1.952(16) . ?
Cr8A O29A 2.095(16) . ?
Cr8A O31A 1.986(14) . ?
O1A C1A 1.230(13) . ?
O2A C1A 1.219(13) . ?
C1A C2A 1.598(14) . ?
C2A C3A 1.454(14) . ?
C2A C4A 1.511(14) . ?
C2A C5A 1.486(14) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O3A C6A 1.215(12) . ?
O4A C6A 1.227(13) . ?
C6A C7A 1.623(13) . ?
C7A C8A 1.460(13) . ?
C7A C9A 1.499(14) . ?
C7A C10A 1.496(14) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
O5A C11A 1.240(13) . ?
O6A C11A 1.233(13) . ?
C11A C12A 1.585(13) . ?
C12A C13A 1.459(14) . ?
C12A C14A 1.492(14) . ?
C12A C15A 1.508(14) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14I 0.9800 . ?
C14A H14J 0.9800 . ?
C14A H14K 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O7A C16A 1.231(12) . ?
O8A C16A 1.233(12) . ?
C16A C17A 1.586(13) . ?
C17A C18A 1.461(14) . ?
C17A C19A 1.497(14) . ?
C17A C20A 1.516(14) . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A H18G 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A H19G 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
O9A C21A 1.235(12) . ?
O10A C21A 1.242(12) . ?
C21A C22A 1.593(13) . ?
C22A C23A 1.468(13) . ?
C22A C24A 1.479(13) . ?
C22A C25A 1.511(13) . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C23A H23G 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C24A H24G 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C25A H25G 0.9800 . ?
O11A C26A 1.243(12) . ?
O12A C26A 1.231(12) . ?
C26A C27A 1.607(13) . ?
C27A C28A 1.456(14) . ?
C27A C29A 1.476(13) . ?
C27A C30A 1.510(14) . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30I 0.9800 . ?
C30A H30J 0.9800 . ?
C30A H30K 0.9800 . ?
O13A C31A 1.236(12) . ?
O14A C31A 1.222(12) . ?
C31A C32A 1.606(13) . ?
C32A C33A 1.456(14) . ?
C32A C34A 1.483(14) . ?
C32A C35A 1.489(14) . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A H33G 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C34A H34G 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
O15A C36A 1.217(11) . ?
O16A C36A 1.231(11) . ?
C36A C37A 1.590(12) . ?
C37A C38A 1.472(13) . ?
C37A C39A 1.490(12) . ?
C37A C40A 1.500(13) . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A H38G 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A H39G 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O17A C41A 1.239(12) . ?
O18A C41A 1.228(12) . ?
C41A C42A 1.582(13) . ?
C42A C43A 1.451(14) . ?
C42A C44A 1.486(14) . ?
C42A C45A 1.521(14) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
O19A C46A 1.228(11) . ?
O20A C46A 1.220(11) . ?
C46A C47A 1.591(12) . ?
C47A C48A 1.458(12) . ?
C47A C49A 1.512(13) . ?
C47A C50A 1.513(13) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
O21A C51A 1.249(13) . ?
O22A C51A 1.224(13) . ?
C51A C52A 1.573(13) . ?
C52A C53A 1.463(14) . ?
C52A C54A 1.493(14) . ?
C52A C55A 1.502(14) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
O23A C56A 1.248(12) . ?
O24A C56A 1.240(12) . ?
C56A C57A 1.591(13) . ?
C57A C58A 1.451(13) . ?
C57A C59A 1.493(13) . ?
C57A C60A 1.528(13) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
O25A C61A 1.231(13) . ?
O26A C61A 1.242(13) . ?
C61A C62A 1.591(14) . ?
C62A C63A 1.451(14) . ?
C62A C64A 1.500(15) . ?
C62A C65A 1.507(14) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
O27A C66A 1.233(12) . ?
O28A C66A 1.230(13) . ?
C66A C67A 1.584(13) . ?
C67A C68A 1.480(13) . ?
C67A C69A 1.491(13) . ?
C67A C70A 1.515(14) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
O29A C71A 1.216(13) . ?
O30A C71A 1.217(13) . ?
C71A C72A 1.622(13) . ?
C72A C73A 1.450(13) . ?
C72A C74A 1.484(14) . ?
C72A C75A 1.488(14) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O31A C76A 1.217(13) . ?
O32A C76A 1.245(13) . ?
C76A C77A 1.609(13) . ?
C77A C78A 1.453(14) . ?
C77A C79A 1.496(14) . ?
C77A C80A 1.485(14) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
Ni1B F1B 1.949(8) . ?
Ni1B F8B 1.916(8) . ?
Ni1B O1B 1.962(10) . ?
Ni1B O3B 1.968(11) . ?
Ni1B O30B 1.961(11) . ?
Ni1B O32B 1.955(10) . ?
Ni2B F1B 1.916(8) . ?
Ni2B F2B 1.943(8) . ?
Ni2B O2B 1.927(10) . ?
Ni2B O4B 1.940(12) . ?
Ni2B O5B 1.918(11) . ?
Ni2B O7B 2.017(12) . ?
Ni3B F2B 1.880(8) . ?
Ni3B F3B 1.876(8) . ?
Ni3B O6B 1.931(11) . ?
Ni3B O8B 1.914(10) . ?
Ni3B O9B 1.949(10) . ?
Ni3B O11B 1.938(10) . ?
Ni4B F3B 1.976(7) . ?
Ni4B F4B 1.902(8) . ?
Ni4B O10B 1.959(11) . ?
Ni4B O12B 1.957(9) . ?
Ni4B O13B 1.953(9) . ?
Ni4B O15B 1.957(9) . ?
Ni5B F4B 1.941(8) . ?
Ni5B F5B 1.910(7) . ?
Ni5B O14B 1.971(9) . ?
Ni5B O16B 1.984(9) . ?
Ni5B O17B 1.934(11) . ?
Ni5B O19B 1.907(10) . ?
Ni6B F5B 1.982(8) . ?
Ni6B F6B 1.957(8) . ?
Ni6B O18B 1.969(11) . ?
Ni6B O20B 1.992(11) . ?
Ni6B O21B 1.990(13) . ?
Ni6B O23B 2.007(11) . ?
Ni7B F6B 1.907(8) . ?
Ni7B F7B 1.922(8) . ?
Ni7B O22B 1.936(12) . ?
Ni7B O24B 1.929(11) . ?
Ni7B O25B 1.960(10) . ?
Ni7B O27B 1.999(10) . ?
Cr8B F7B 1.940(8) . ?
Cr8B F8B 1.953(8) . ?
Cr8B O26B 1.915(10) . ?
Cr8B O28B 1.929(9) . ?
Cr8B O29B 1.952(10) . ?
Cr8B O31B 1.950(10) . ?
O1B C1B 1.227(11) . ?
O2B C1B 1.235(11) . ?
C1B C2B 1.577(12) . ?
C2B C3B 1.475(12) . ?
C2B C4B 1.487(13) . ?
C2B C5B 1.502(13) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
O3B C6B 1.229(11) . ?
O4B C6B 1.212(11) . ?
C6B C7B 1.591(12) . ?
C7B C8B 1.462(13) . ?
C7B C9B 1.498(13) . ?
C7B C10B 1.523(13) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10J 0.9800 . ?
C10B H10K 0.9800 . ?
C10B H10L 0.9800 . ?
O5B C11B 1.227(11) . ?
O6B C11B 1.249(11) . ?
C11B C12B 1.601(13) . ?
C12B C13B 1.445(14) . ?
C12B C14B 1.484(14) . ?
C12B C15B 1.506(13) . ?
C13B H13G 0.9800 . ?
C13B H13H 0.9800 . ?
C13B H13I 0.9800 . ?
C14B H14L 0.9800 . ?
C14B H14M 0.9800 . ?
C14B H14N 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
O7B C16B 1.237(12) . ?
O8B C16B 1.252(12) . ?
C16B C17B 1.573(13) . ?
C17B C18B 1.461(13) . ?
C17B C19B 1.525(14) . ?
C17B C20B 1.493(13) . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C18B H18J 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C19B H19J 0.9800 . ?
C20B H20J 0.9800 . ?
C20B H20K 0.9800 . ?
C20B H20L 0.9800 . ?
O9B C21B 1.219(11) . ?
O10B C21B 1.221(11) . ?
C21B C22B 1.561(12) . ?
C22B C23B 1.449(13) . ?
C22B C24B 1.477(13) . ?
C22B C25B 1.504(12) . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C23B H23J 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C24B H24J 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C25B H25J 0.9800 . ?
O11B C26B 1.212(10) . ?
O12B C26B 1.214(11) . ?
C26B C27B 1.561(12) . ?
C27B C28B 1.466(12) . ?
C27B C29B 1.496(13) . ?
C27B C30B 1.511(12) . ?
C28B H28J 0.9800 . ?
C28B H28K 0.9800 . ?
C28B H28L 0.9800 . ?
C29B H29G 0.9800 . ?
C29B H29H 0.9800 . ?
C29B H29I 0.9800 . ?
C30B H30L 0.9800 . ?
C30B H30M 0.9800 . ?
C30B H30N 0.9800 . ?
O13B C31B 1.221(10) . ?
O14B C31B 1.241(10) . ?
C31B C32B 1.570(11) . ?
C32B C33B 1.484(12) . ?
C32B C34B 1.489(12) . ?
C32B C35B 1.485(13) . ?
C33B H33H 0.9800 . ?
C33B H33I 0.9800 . ?
C33B H33J 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C34B H34J 0.9800 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
O15B C36B 1.218(11) . ?
O16B C36B 1.220(11) . ?
C36B C37B 1.598(13) . ?
C37B C38B 1.452(14) . ?
C37B C39B 1.496(14) . ?
C37B C40B 1.487(14) . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C38B H38J 0.9800 . ?
C39B H39H 0.9800 . ?
C39B H39I 0.9800 . ?
C39B H39J 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
O17B C41B 1.220(11) . ?
O18B C41B 1.229(11) . ?
C41B C42B 1.584(12) . ?
C42B C43B 1.469(12) . ?
C42B C44B 1.492(13) . ?
C42B C45B 1.496(12) . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C44B H44G 0.9800 . ?
C44B H44H 0.9800 . ?
C44B H44I 0.9800 . ?
C45B H45G 0.9800 . ?
C45B H45H 0.9800 . ?
C45B H45I 0.9800 . ?
O19B C46B 1.222(11) . ?
O20B C46B 1.226(11) . ?
C46B C47B 1.588(12) . ?
C47B C48B 1.458(12) . ?
C47B C49B 1.513(12) . ?
C47B C50B 1.503(12) . ?
C48B H48G 0.9800 . ?
C48B H48H 0.9800 . ?
C48B H48I 0.9800 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?
C50B H50G 0.9800 . ?
C50B H50H 0.9800 . ?
C50B H50I 0.9800 . ?
O21B C51B 1.214(12) . ?
O22B C51B 1.232(12) . ?
C51B C52B 1.567(13) . ?
C52B C53B 1.469(14) . ?
C52B C54B 1.495(14) . ?
C52B C55B 1.504(13) . ?
C53B H53G 0.9800 . ?
C53B H53H 0.9800 . ?
C53B H53I 0.9800 . ?
C54B H54G 0.9800 . ?
C54B H54H 0.9800 . ?
C54B H54I 0.9800 . ?
C55B H55G 0.9800 . ?
C55B H55H 0.9800 . ?
C55B H55I 0.9800 . ?
O23B C56B 1.238(11) . ?
O24B C56B 1.249(11) . ?
C56B C57B 1.573(12) . ?
C57B C58B 1.460(13) . ?
C57B C59B 1.486(13) . ?
C57B C60B 1.508(13) . ?
C58B H58G 0.9800 . ?
C58B H58H 0.9800 . ?
C58B H58I 0.9800 . ?
C59B H59G 0.9800 . ?
C59B H59H 0.9800 . ?
C59B H59I 0.9800 . ?
C60B H60G 0.9800 . ?
C60B H60H 0.9800 . ?
C60B H60I 0.9800 . ?
O25B C61B 1.251(11) . ?
O26B C61B 1.234(11) . ?
C61B C62B 1.567(12) . ?
C62B C63B 1.496(13) . ?
C62B C64B 1.511(12) . ?
C62B C65B 1.502(12) . ?
C63B H63G 0.9800 . ?
C63B H63H 0.9800 . ?
C63B H63I 0.9800 . ?
C64B H64G 0.9800 . ?
C64B H64H 0.9800 . ?
C64B H64I 0.9800 . ?
C65B H65G 0.9800 . ?
C65B H65H 0.9800 . ?
C65B H65I 0.9800 . ?
O27B C66B 1.224(11) . ?
O28B C66B 1.241(11) . ?
C66B C67B 1.575(12) . ?
C67B C68B 1.478(12) . ?
C67B C69B 1.512(13) . ?
C67B C70B 1.491(13) . ?
C68B H68G 0.9800 . ?
C68B H68H 0.9800 . ?
C68B H68I 0.9800 . ?
C69B H69G 0.9800 . ?
C69B H69H 0.9800 . ?
C69B H69I 0.9800 . ?
C70B H70G 0.9800 . ?
C70B H70H 0.9800 . ?
C70B H70I 0.9800 . ?
O29B C71B 1.218(11) . ?
O30B C71B 1.214(11) . ?
C71B C72B 1.593(12) . ?
C72B C73B 1.481(13) . ?
C72B C74B 1.495(13) . ?
C72B C75B 1.490(12) . ?
C73B H73G 0.9800 . ?
C73B H73H 0.9800 . ?
C73B H73I 0.9800 . ?
C74B H74G 0.9800 . ?
C74B H74H 0.9800 . ?
C74B H74I 0.9800 . ?
C75B H75G 0.9800 . ?
C75B H75H 0.9800 . ?
C75B H75I 0.9800 . ?
O31B C76B 1.236(11) . ?
O32B C76B 1.222(11) . ?
C76B C77B 1.580(12) . ?
C77B C78B 1.476(12) . ?
C77B C79B 1.513(13) . ?
C77B C80B 1.490(12) . ?
C78B H78G 0.9800 . ?
C78B H78H 0.9800 . ?
C78B H78I 0.9800 . ?
C79B H79G 0.9800 . ?
C79B H79H 0.9800 . ?
C79B H79I 0.9800 . ?
C80B H80G 0.9800 . ?
C80B H80H 0.9800 . ?
C80B H80I 0.9800 . ?
O101 C118 1.412(17) . ?
O101 C121 1.30(2) . ?
O102 C121 1.20(2) . ?
N101 C101 1.359(19) . ?
N101 C105 1.297(19) . ?
N101 Ni6C 2.093(16) . ?
N102 H10A 0.9100 . ?
N102 H10B 0.9100 . ?
N102 C112 1.432(12) . ?
N102 C113 1.450(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.344(18) . ?
C102 H102 0.9500 . ?
C102 C103 1.382(18) . ?
C103 C104 1.392(18) . ?
C103 C106 1.403(16) . ?
C104 H104 0.9500 . ?
C104 C105 1.369(17) . ?
C105 H105 0.9500 . ?
C106 C107 1.346(17) . ?
C106 C111 1.391(18) . ?
C107 H107 0.9500 . ?
C107 C108 1.391(18) . ?
C108 H108 0.9500 . ?
C108 C109 1.362(18) . ?
C109 C110 1.393(19) . ?
C109 C112 1.524(12) . ?
C110 H110 0.9500 . ?
C110 C111 1.410(18) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.506(12) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.552(12) . ?
C115 C116 1.402(19) . ?
C115 C120 1.45(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.357(19) . ?
C117 H117 0.9500 . ?
C117 C118 1.36(2) . ?
C118 C119 1.309(19) . ?
C119 H119 0.9500 . ?
C119 C120 1.418(19) . ?
C120 H120 0.9500 . ?
C121 C122 1.56(2) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C123 1.520(13) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C123 C124 1.582(12) . ?
C124 C125 1.195(12) . ?
C125 H125 0.9500 . ?
O201 C218 1.401(16) . ?
O201 C221 1.30(2) . ?
O202 C221 1.20(2) . ?
N201 C201 1.343(19) . ?
N201 C205 1.31(2) . ?
N201 Ni4C 2.083(15) . ?
N202 H20A 0.9100 . ?
N202 H20B 0.9100 . ?
N202 C212 1.422(12) . ?
N202 C213 1.454(12) . ?
C201 H201 0.9500 . ?
C201 C202 1.344(17) . ?
C202 H202 0.9500 . ?
C202 C203 1.371(18) . ?
C203 C204 1.418(18) . ?
C203 C206 1.409(16) . ?
C204 H204 0.9500 . ?
C204 C205 1.376(17) . ?
C205 H205 0.9500 . ?
C206 C207 1.370(17) . ?
C206 C211 1.366(17) . ?
C207 H207 0.9500 . ?
C207 C208 1.357(17) . ?
C208 H208 0.9500 . ?
C208 C209 1.385(17) . ?
C209 C210 1.382(18) . ?
C209 C212 1.514(12) . ?
C210 H210 0.9500 . ?
C210 C211 1.417(17) . ?
C211 H211 0.9500 . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 C214 1.522(13) . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C214 C215 1.555(12) . ?
C215 C216 1.409(19) . ?
C215 C220 1.45(2) . ?
C216 H216 0.9500 . ?
C216 C217 1.370(18) . ?
C217 H217 0.9500 . ?
C217 C218 1.380(19) . ?
C218 C219 1.305(18) . ?
C219 H219 0.9500 . ?
C219 C220 1.428(18) . ?
C220 H220 0.9500 . ?
C221 C222 1.57(2) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C222 C223 1.519(13) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C223 C224 1.588(12) . ?
C224 C225 1.203(12) . ?
C225 H225 0.9500 . ?
O301 C318 1.413(16) . ?
O301 C321 1.301(19) . ?
O302 C321 1.188(19) . ?
N301 C301 1.343(19) . ?
N301 C305 1.286(19) . ?
N301 Ni2C 2.104(15) . ?
N302 H30A 0.9100 . ?
N302 H30B 0.9100 . ?
N302 C312 1.429(12) . ?
N302 C313 1.479(12) . ?
C301 H301 0.9500 . ?
C301 C302 1.350(17) . ?
C302 H302 0.9500 . ?
C302 C303 1.365(17) . ?
C303 C304 1.408(18) . ?
C303 C306 1.401(16) . ?
C304 H304 0.9500 . ?
C304 C305 1.386(17) . ?
C305 H305 0.9500 . ?
C306 C307 1.373(16) . ?
C306 C311 1.369(17) . ?
C307 H307 0.9500 . ?
C307 C308 1.376(16) . ?
C308 H308 0.9500 . ?
C308 C309 1.378(17) . ?
C309 C310 1.385(17) . ?
C309 C312 1.526(12) . ?
C310 H310 0.9500 . ?
C310 C311 1.402(17) . ?
C311 H311 0.9500 . ?
C312 H31A 0.9900 . ?
C312 H31B 0.9900 . ?
C313 H31C 0.9900 . ?
C313 H31D 0.9900 . ?
C313 C314 1.527(13) . ?
C314 H31E 0.9900 . ?
C314 H31F 0.9900 . ?
C314 C315 1.560(12) . ?
C315 C316 1.401(19) . ?
C315 C320 1.438(19) . ?
C316 H316 0.9500 . ?
C316 C317 1.364(18) . ?
C317 H317 0.9500 . ?
C317 C318 1.376(19) . ?
C318 C319 1.295(18) . ?
C319 H319 0.9500 . ?
C319 C320 1.419(17) . ?
C320 H320 0.9500 . ?
C321 C322 1.55(2) . ?
C322 H32A 0.9900 . ?
C322 H32B 0.9900 . ?
C322 C323 1.499(13) . ?
C323 H32C 0.9900 . ?
C323 H32D 0.9900 . ?
C323 C324 1.586(12) . ?
C324 C325 1.192(12) . ?
C325 H325 0.9500 . ?
Ni1C O3C 2.035(12) . ?
Ni1C O4C 2.030(11) . ?
Ni1C O2C 2.031(11) . ?
Ni1C O5C 1.995(11) . ?
Ni1C O7C 2.063(12) . ?
Ni1C O8C 2.067(11) . ?
Ni2C O10C 2.052(11) . ?
Ni2C O11C 2.035(11) . ?
Ni2C O6C 2.038(12) . ?
Ni2C O7C 2.065(12) . ?
Ni2C O8C 2.060(11) . ?
Ni3C O10C 2.032(11) . ?
Ni3C O11C 2.061(11) . ?
Ni3C O9C 2.025(11) . ?
Ni3C O12C 2.005(11) . ?
Ni3C O14C 2.033(12) . ?
Ni3C O15C 2.056(11) . ?
Ni4C O17C 2.049(12) . ?
Ni4C O18C 2.062(12) . ?
Ni4C O13C 2.052(12) . ?
Ni4C O14C 2.072(13) . ?
Ni4C O15C 2.031(11) . ?
Ni5C O17C 2.039(12) . ?
Ni5C O18C 2.048(12) . ?
Ni5C O1C 2.051(11) 2_666 ?
Ni5C O16C 2.030(11) . ?
Ni5C O19C 2.015(11) . ?
Ni5C O21C 2.052(14) . ?
Ni6C O3C 2.022(11) 2_666 ?
Ni6C O4C 2.052(11) 2_666 ?
Ni6C O1C 2.069(12) 2_666 ?
Ni6C O20C 2.041(11) . ?
Ni6C O21C 2.036(13) . ?
Cl1C C7C 1.728(15) . ?
O3C C3C 1.320(11) . ?
N1C C3C 1.328(13) . ?
N1C C7C 1.346(14) . ?
C3C C4C 1.353(13) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.346(14) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.365(13) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.370(13) . ?
Cl2C C12C 1.758(14) . ?
O4C C8C 1.340(11) . ?
N2C C8C 1.330(13) . ?
N2C C12C 1.364(14) . ?
C8C C9C 1.372(13) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.358(13) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.358(13) . ?
C11C H11G 0.9500 . ?
C11C C12C 1.343(13) . ?
Cl3C C21C 1.739(15) . ?
O10C C17C 1.322(11) . ?
N3C C17C 1.339(14) . ?
N3C C21C 1.345(14) . ?
C17C C18C 1.354(13) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.368(14) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.352(13) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.367(13) . ?
Cl4C C26C 1.724(15) . ?
O11C C22C 1.333(11) . ?
N4C C22C 1.324(13) . ?
N4C C26C 1.361(14) . ?
C22C C23C 1.378(13) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.347(13) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.368(13) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.327(13) . ?
Cl5C C35C 1.733(16) . ?
O17C C31C 1.308(11) . ?
N5C C31C 1.336(14) . ?
N5C C35C 1.350(14) . ?
C31C C32C 1.350(13) . ?
C32C H32E 0.9500 . ?
C32C C33C 1.369(14) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.372(14) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.369(14) . ?
Cl6C C40C 1.742(15) . ?
O18C C36C 1.329(11) . ?
N6C C36C 1.335(14) . ?
N6C C40C 1.363(14) . ?
C36C C37C 1.381(13) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.347(13) . ?
C38C H38C 0.9500 . ?
C38C C39C 1.371(14) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.343(13) . ?
O1C C1C 1.320(15) . ?
O2C C1C 1.208(14) . ?
C1C C2C 1.532(12) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
O5C C13C 1.330(14) . ?
O6C C13C 1.210(13) . ?
C13C C14C 1.549(12) . ?
C14C H14A 0.9800 . ?
C14C H14B 0.9800 . ?
C14C H14C 0.9800 . ?
O7C H7CA 0.9900 . ?
O7C H7CB 0.9900 . ?
O8C C15C 1.310(14) . ?
O9C C15C 1.203(13) . ?
C15C C16C 1.541(12) . ?
C16C H16A 0.9800 . ?
C16C H16B 0.9800 . ?
C16C H16C 0.9800 . ?
O12C C27C 1.318(15) . ?
O13C C27C 1.197(14) . ?
C27C C28C 1.553(12) . ?
C28C H28A 0.9800 . ?
C28C H28B 0.9800 . ?
C28C H28C 0.9800 . ?
O14C H14D 0.9900 . ?
O14C H14E 0.9900 . ?
O15C C29C 1.337(15) . ?
O16C C29C 1.200(13) . ?
C29C C30C 1.537(12) . ?
C30C H30C 0.9800 . ?
C30C H30D 0.9800 . ?
C30C H30E 0.9800 . ?
O19C C41C 1.319(15) . ?
O20C C41C 1.224(14) . ?
C41C C42C 1.545(12) . ?
C42C H42A 0.9800 . ?
C42C H42B 0.9800 . ?
C42C H42C 0.9800 . ?
O21C H21G 0.9900 . ?
O21C H21H 0.9900 . ?
O401 C418 1.415(18) . ?
O401 C421 1.30(2) . ?
O402 C421 1.20(2) . ?
N401 C401 1.35(2) . ?
N401 C405 1.31(2) . ?
N401 Ni6D 2.12(2) 2_666 ?
N402 H40J 0.9100 . ?
N402 H40K 0.9100 . ?
N402 C412 1.451(13) . ?
N402 C413 1.469(13) . ?
C401 H401 0.9500 . ?
C401 C402 1.345(18) . ?
C402 H402 0.9500 . ?
C402 C403 1.379(19) . ?
C403 C404 1.400(19) . ?
C403 C406 1.406(17) . ?
C404 H404 0.9500 . ?
C404 C405 1.386(19) . ?
C405 H405 0.9500 . ?
C406 C407 1.369(18) . ?
C406 C411 1.371(18) . ?
C407 H407 0.9500 . ?
C407 C408 1.376(19) . ?
C408 H408 0.9500 . ?
C408 C409 1.391(19) . ?
C409 C410 1.37(2) . ?
C409 C412 1.526(12) . ?
C410 H410 0.9500 . ?
C410 C411 1.426(19) . ?
C411 H411 0.9500 . ?
C412 H41A 0.9900 . ?
C412 H41B 0.9900 . ?
C413 H41C 0.9900 . ?
C413 H41D 0.9900 . ?
C413 C414 1.507(13) . ?
C414 H41E 0.9900 . ?
C414 H41F 0.9900 . ?
C414 C415 1.541(12) . ?
C415 C416 1.42(2) . ?
C415 C420 1.43(2) . ?
C416 H416 0.9500 . ?
C416 C417 1.36(2) . ?
C417 H417 0.9500 . ?
C417 C418 1.38(2) . ?
C418 C419 1.29(2) . ?
C419 H419 0.9500 . ?
C419 C420 1.42(2) . ?
C420 H420 0.9500 . ?
C421 C422 1.55(2) . ?
C422 H42G 0.9900 . ?
C422 H42H 0.9900 . ?
C422 C423 1.519(14) . ?
C423 H42I 0.9900 . ?
C423 H42J 0.9900 . ?
C423 C424 1.581(13) . ?
C424 C425 1.202(12) . ?
C425 H425 0.9500 . ?
O501 C518 1.400(17) . ?
O501 C521 1.30(2) . ?
O502 C521 1.20(2) . ?
N501 C501 1.35(2) . ?
N501 C505 1.30(2) . ?
N501 Ni2D 2.063(18) . ?
N502 H50J 0.9100 . ?
N502 H50K 0.9100 . ?
N502 C512 1.424(13) . ?
N502 C513 1.470(13) . ?
C501 H501 0.9500 . ?
C501 C502 1.355(18) . ?
C502 H502 0.9500 . ?
C502 C503 1.372(19) . ?
C503 C504 1.398(19) . ?
C503 C506 1.409(17) . ?
C504 H504 0.9500 . ?
C504 C505 1.369(18) . ?
C505 H505 0.9500 . ?
C506 C507 1.359(18) . ?
C506 C511 1.370(18) . ?
C507 H507 0.9500 . ?
C507 C508 1.365(18) . ?
C508 H508 0.9500 . ?
C508 C509 1.383(18) . ?
C509 C510 1.386(19) . ?
C509 C512 1.512(12) . ?
C510 H510 0.9500 . ?
C510 C511 1.414(18) . ?
C511 H511 0.9500 . ?
C512 H51A 0.9900 . ?
C512 H51B 0.9900 . ?
C513 H51C 0.9900 . ?
C513 H51D 0.9900 . ?
C513 C514 1.518(13) . ?
C514 H51E 0.9900 . ?
C514 H51F 0.9900 . ?
C514 C515 1.551(12) . ?
C515 C516 1.41(2) . ?
C515 C520 1.44(2) . ?
C516 H516 0.9500 . ?
C516 C517 1.372(19) . ?
C517 H517 0.9500 . ?
C517 C518 1.38(2) . ?
C518 C519 1.303(19) . ?
C519 H519 0.9500 . ?
C519 C520 1.422(19) . ?
C520 H520 0.9500 . ?
C521 C522 1.56(2) . ?
C522 H52A 0.9900 . ?
C522 H52B 0.9900 . ?
C522 C523 1.514(14) . ?
C523 H52C 0.9900 . ?
C523 H52D 0.9900 . ?
C523 C524 1.581(12) . ?
C524 C525 1.196(12) . ?
C525 H525 0.9500 . ?
O601 C618 1.413(17) . ?
O601 C621 1.30(2) . ?
O602 C621 1.19(2) . ?
N601 C601 1.34(2) . ?
N601 C605 1.31(2) . ?
N601 Ni4D 2.090(19) . ?
N602 H60J 0.9100 . ?
N602 H60K 0.9100 . ?
N602 C612 1.429(13) . ?
N602 C613 1.478(13) . ?
C601 H601 0.9500 . ?
C601 C602 1.354(18) . ?
C602 H602 0.9500 . ?
C602 C603 1.370(19) . ?
C603 C604 1.410(19) . ?
C603 C606 1.410(17) . ?
C604 H604 0.9500 . ?
C604 C605 1.377(18) . ?
C605 H605 0.9500 . ?
C606 C607 1.365(18) . ?
C606 C611 1.370(17) . ?
C607 H607 0.9500 . ?
C607 C608 1.380(18) . ?
C608 H608 0.9500 . ?
C608 C609 1.381(18) . ?
C609 C610 1.380(18) . ?
C609 C612 1.524(12) . ?
C610 H610 0.9500 . ?
C610 C611 1.420(18) . ?
C611 H611 0.9500 . ?
C612 H61A 0.9900 . ?
C612 H61B 0.9900 . ?
C613 H61C 0.9900 . ?
C613 H61D 0.9900 . ?
C613 C614 1.521(13) . ?
C614 H61E 0.9900 . ?
C614 H61F 0.9900 . ?
C614 C615 1.558(12) . ?
C615 C616 1.41(2) . ?
C615 C620 1.44(2) . ?
C616 H616 0.9500 . ?
C616 C617 1.364(19) . ?
C617 H617 0.9500 . ?
C617 C618 1.37(2) . ?
C618 C619 1.301(19) . ?
C619 H619 0.9500 . ?
C619 C620 1.424(19) . ?
C620 H620 0.9500 . ?
C621 C622 1.56(2) . ?
C622 H62A 0.9900 . ?
C622 H62B 0.9900 . ?
C622 C623 1.515(13) . ?
C623 H62C 0.9900 . ?
C623 H62D 0.9900 . ?
C623 C624 1.585(12) . ?
C624 C625 1.199(12) . ?
C625 H625 0.9500 . ?
Ni1D O18D 2.05(2) 2_666 ?
Ni1D O19D 2.02(2) 2_666 ?
Ni1D O1D 2.018(14) . ?
Ni1D O3D 2.048(16) . ?
Ni1D O6D 2.059(13) . ?
Ni1D O21D 2.00(2) 2_666 ?
Ni2D O4D 2.064(14) . ?
Ni2D O5D 2.057(14) . ?
Ni2D O2D 2.036(14) . ?
Ni2D O3D 2.036(16) . ?
Ni2D O6D 2.041(13) . ?
Ni3D O4D 2.064(14) . ?
Ni3D O5D 2.057(14) . ?
Ni3D O7D 2.026(13) . ?
Ni3D O8D 1.992(13) . ?
Ni3D O10D 2.040(16) . ?
Ni3D O13D 2.037(13) . ?
Ni4D O11D 2.076(13) . ?
Ni4D O12D 2.058(14) . ?
Ni4D O9D 2.053(13) . ?
Ni4D O10D 2.040(16) . ?
Ni4D O13D 2.057(13) . ?
Ni5D O11D 2.052(13) . ?
Ni5D O12D 2.060(14) . ?
Ni5D O14D 2.013(13) . ?
Ni5D O15D 2.016(13) . ?
Ni5D O17D 2.029(16) . ?
Ni5D O20D 2.046(13) . ?
Ni6D O18D 2.048(13) . ?
Ni6D O19D 2.046(14) . ?
Ni6D O16D 2.041(13) . ?
Ni6D O17D 2.042(15) . ?
Ni6D O20D 2.060(14) . ?
Cl1D C7D 1.753(16) . ?
O4D C3D 1.339(12) . ?
N1D C3D 1.335(14) . ?
N1D C7D 1.361(15) . ?
C3D C4D 1.376(14) . ?
C4D H4DA 0.9500 . ?
C4D C5D 1.354(14) . ?
C5D H5DA 0.9500 . ?
C5D C6D 1.371(14) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.331(14) . ?
Cl2D C12D 1.763(16) . ?
O5D C8D 1.318(12) . ?
N2D C8D 1.337(15) . ?
N2D C12D 1.349(15) . ?
C8D C9D 1.358(14) . ?
C9D H9DA 0.9500 . ?
C9D C10D 1.366(14) . ?
C10D H10M 0.9500 . ?
C10D C11D 1.362(14) . ?
C11D H11H 0.9500 . ?
C11D C12D 1.369(14) . ?
Cl3D C21D 1.739(15) . ?
O11D C17D 1.331(11) . ?
N3D C17D 1.340(14) . ?
N3D C21D 1.377(14) . ?
C17D C18D 1.356(14) . ?
C18D H18K 0.9500 . ?
C18D C19D 1.364(14) . ?
C19D H19K 0.9500 . ?
C19D C20D 1.356(14) . ?
C20D H20M 0.9500 . ?
C20D C21D 1.333(13) . ?
Cl4D C26D 1.746(16) . ?
O12D C22D 1.327(12) . ?
N4D C22D 1.335(14) . ?
N4D C26D 1.352(15) . ?
C22D C23D 1.353(14) . ?
C23D H23K 0.9500 . ?
C23D C24D 1.358(14) . ?
C24D H24K 0.9500 . ?
C24D C25D 1.365(14) . ?
C25D H25K 0.9500 . ?
C25D C26D 1.353(14) . ?
Cl5D C35D 1.738(15) . ?
O18D C31D 1.325(11) . ?
N5D C31D 1.346(14) . ?
N5D C35D 1.361(15) . ?
C31D C32D 1.375(13) . ?
C32D H32F 0.9500 . ?
C32D C33D 1.361(14) . ?
C33D H33K 0.9500 . ?
C33D C34D 1.360(14) . ?
C34D H34K 0.9500 . ?
C34D C35D 1.328(14) . ?
Cl6D C40D 1.754(16) . ?
O19D C36D 1.328(12) . ?
N6D C36D 1.349(14) . ?
N6D C40D 1.339(15) . ?
C36D C37D 1.351(14) . ?
C37D H37D 0.9500 . ?
C37D C38D 1.357(14) . ?
C38D H38K 0.9500 . ?
C38D C39D 1.366(14) . ?
C39D H39K 0.9500 . ?
C39D C40D 1.367(14) . ?
O1D C1D 1.322(16) . ?
O2D C1D 1.209(15) . ?
C1D C2D 1.546(12) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
O3D H3DA 0.9900 . ?
O3D H3DB 0.9900 . ?
O6D C13D 1.320(15) . ?
O7D C13D 1.213(15) . ?
C13D C14D 1.540(12) . ?
C14D H14O 0.9800 . ?
C14D H14P 0.9800 . ?
C14D H14Q 0.9800 . ?
O8D C15D 1.320(16) . ?
O9D C15D 1.193(15) . ?
C15D C16D 1.548(12) . ?
C16D H16D 0.9800 . ?
C16D H16E 0.9800 . ?
C16D H16F 0.9800 . ?
O10D H10N 0.9900 . ?
O10D H10O 0.9900 . ?
O13D C27D 1.328(16) . ?
O14D C27D 1.199(15) . ?
C27D C28D 1.541(12) . ?
C28D H28M 0.9800 . ?
C28D H28N 0.9800 . ?
C28D H28O 0.9800 . ?
O15D C29D 1.318(16) . ?
O16D C29D 1.193(15) . ?
C29D C30D 1.543(12) . ?
C30D H30O 0.9800 . ?
C30D H30P 0.9800 . ?
C30D H30Q 0.9800 . ?
O17D H17A 0.9900 . ?
O17D H17B 0.9900 . ?
O20D C41D 1.333(16) . ?
O21D C41D 1.214(15) . ?
C41D C42D 1.541(12) . ?
C42D H42D 0.9800 . ?
C42D H42E 0.9800 . ?
C42D H42F 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
F1 Ni1 O3 91.0(4) . . ?
F1 Ni1 O32 88.2(6) . . ?
F8 Ni1 F1 89.8(4) . . ?
F8 Ni1 O3 88.8(5) . . ?
F8 Ni1 O32 93.3(5) . . ?
O1 Ni1 F1 90.7(5) . . ?
O1 Ni1 F8 179.3(6) . . ?
O1 Ni1 O3 90.7(6) . . ?
O1 Ni1 O32 87.2(7) . . ?
O3 Ni1 O32 177.7(7) . . ?
O30 Ni1 F1 177.9(6) . . ?
O30 Ni1 F8 92.3(6) . . ?
O30 Ni1 O1 87.2(6) . . ?
O30 Ni1 O3 89.1(7) . . ?
O30 Ni1 O32 91.7(8) . . ?
F1 Ni2 O2 92.0(5) . . ?
F1 Ni2 O5 177.1(5) . . ?
F2 Ni2 F1 90.2(3) . . ?
F2 Ni2 O2 177.7(5) . . ?
F2 Ni2 O5 91.1(4) . . ?
O4 Ni2 F1 91.2(5) . . ?
O4 Ni2 F2 89.5(4) . . ?
O4 Ni2 O2 89.9(6) . . ?
O4 Ni2 O5 86.3(5) . . ?
O4 Ni2 O7 178.8(5) . . ?
O5 Ni2 O2 86.7(5) . . ?
O7 Ni2 F1 88.4(5) . . ?
O7 Ni2 F2 91.6(4) . . ?
O7 Ni2 O2 88.9(6) . . ?
O7 Ni2 O5 94.2(6) . . ?
F2 Ni3 O6 91.9(4) . . ?
F2 Ni3 O8 90.6(4) . . ?
F3 Ni3 F2 89.7(3) . . ?
F3 Ni3 O6 178.3(4) . . ?
F3 Ni3 O8 88.2(4) . . ?
O6 Ni3 O8 91.1(5) . . ?
O9 Ni3 F2 177.9(4) . . ?
O9 Ni3 F3 92.4(4) . . ?
O9 Ni3 O6 86.0(4) . . ?
O9 Ni3 O8 89.5(6) . . ?
O9 Ni3 O11 91.0(5) . . ?
O11 Ni3 F2 89.0(4) . . ?
O11 Ni3 F3 91.5(4) . . ?
O11 Ni3 O6 89.2(5) . . ?
O11 Ni3 O8 179.5(5) . . ?
F3 Ni4 F4 86.4(3) . . ?
F3 Ni4 O12 90.0(4) . . ?
F3 Ni4 O13 177.2(5) . . ?
F3 Ni4 O15 88.8(4) . . ?
F4 Ni4 O15 92.7(4) . . ?
O10 Ni4 F3 93.3(4) . . ?
O10 Ni4 F4 179.7(5) . . ?
O10 Ni4 O12 87.7(4) . . ?
O10 Ni4 O13 88.6(4) . . ?
O10 Ni4 O15 87.3(5) . . ?
O12 Ni4 F4 92.3(4) . . ?
O12 Ni4 O15 174.8(4) . . ?
O13 Ni4 F4 91.7(4) . . ?
O13 Ni4 O12 87.9(5) . . ?
O13 Ni4 O15 93.4(5) . . ?
F5 Ni5 F4 86.9(3) . . ?
O14 Ni5 F4 92.1(4) . . ?
O14 Ni5 F5 177.9(7) . . ?
O16 Ni5 F4 91.6(4) . . ?
O16 Ni5 F5 91.7(4) . . ?
O16 Ni5 O14 90.1(7) . . ?
O16 Ni5 O17 88.9(6) . . ?
O17 Ni5 F4 178.7(5) . . ?
O17 Ni5 F5 91.9(4) . . ?
O17 Ni5 O14 89.1(5) . . ?
O19 Ni5 F4 87.7(5) . . ?
O19 Ni5 F5 91.1(5) . . ?
O19 Ni5 O14 87.0(7) . . ?
O19 Ni5 O16 177.0(5) . . ?
O19 Ni5 O17 91.8(7) . . ?
F5 Ni6 F6 86.9(4) . . ?
F5 Ni6 O21 178.5(6) . . ?
F5 Ni6 O23 91.0(4) . . ?
F6 Ni6 O21 91.8(5) . . ?
F6 Ni6 O23 90.7(5) . . ?
O18 Ni6 F5 93.7(5) . . ?
O18 Ni6 F6 178.2(6) . . ?
O18 Ni6 O21 87.6(6) . . ?
O18 Ni6 O23 87.6(6) . . ?
O20 Ni6 F5 94.3(5) . . ?
O20 Ni6 F6 89.6(6) . . ?
O20 Ni6 O18 92.0(7) . . ?
O20 Ni6 O21 84.9(7) . . ?
O20 Ni6 O23 174.8(6) . . ?
O21 Ni6 O23 89.8(6) . . ?
F6 Ni7 F7 88.4(4) . . ?
F6 Ni7 O22 92.5(5) . . ?
F6 Ni7 O24 90.8(5) . . ?
F6 Ni7 O25 179.0(5) . . ?
F6 Ni7 O27 89.2(5) . . ?
F7 Ni7 O22 177.1(6) . . ?
F7 Ni7 O24 89.4(5) . . ?
F7 Ni7 O25 92.6(5) . . ?
F7 Ni7 O27 89.9(6) . . ?
O22 Ni7 O27 87.4(7) . . ?
O24 Ni7 O22 93.4(7) . . ?
O24 Ni7 O27 179.3(6) . . ?
O25 Ni7 O22 86.5(6) . . ?
O25 Ni7 O24 88.8(6) . . ?
O25 Ni7 O27 91.2(6) . . ?
F7 Ni8 F8 89.3(4) . . ?
O26 Ni8 F7 94.2(5) . . ?
O26 Ni8 F8 175.9(6) . . ?
O26 Ni8 O29 87.1(6) . . ?
O26 Ni8 O31 85.0(7) . . ?
O28 Ni8 F7 90.6(6) . . ?
O28 Ni8 F8 89.1(5) . . ?
O28 Ni8 O26 93.1(7) . . ?
O28 Ni8 O29 85.8(8) . . ?
O28 Ni8 O31 177.3(7) . . ?
O29 Ni8 F7 176.2(8) . . ?
O29 Ni8 F8 89.6(5) . . ?
O29 Ni8 O31 92.2(8) . . ?
O31 Ni8 F7 91.6(6) . . ?
O31 Ni8 F8 92.7(5) . . ?
Ni2 F1 Ni1 125.2(5) . . ?
Ni2 F2 Ni3 123.8(4) . . ?
Ni3 F3 Ni4 122.5(4) . . ?
Ni4 F4 Ni5 120.7(5) . . ?
Ni6 F5 Ni5 120.9(4) . . ?
Ni7 F6 Ni6 124.5(5) . . ?
Ni7 F7 Ni8 123.0(5) . . ?
Ni1 F8 Ni8 120.9(5) . . ?
C1 O1 Ni1 132.1(12) . . ?
C1 O2 Ni2 128.4(12) . . ?
O1 C1 O2 128.4(17) . . ?
O1 C1 C2 111.7(14) . . ?
O2 C1 C2 115.1(14) . . ?
C3 C2 C1 108.2(17) . . ?
C3 C2 C4 113.0(18) . . ?
C3 C2 C5 111.2(18) . . ?
C4 C2 C1 104.3(16) . . ?
C5 C2 C1 109.2(15) . . ?
C5 C2 C4 110.5(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4D 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4D 109.5 . . ?
H4B C4 H4D 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5D 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5D 109.5 . . ?
H5B C5 H5D 109.5 . . ?
C6 O3 Ni1 129.8(12) . . ?
C6 O4 Ni2 136.9(10) . . ?
O3 C6 O4 128.0(14) . . ?
O3 C6 C7 115.2(13) . . ?
O4 C6 C7 116.4(12) . . ?
C8 C7 C6 111.3(12) . . ?
C8 C7 C9 108.7(13) . . ?
C8 C7 C10 113.6(13) . . ?
C9 C7 C6 108.9(12) . . ?
C9 C7 C10 107.1(13) . . ?
C10 C7 C6 107.0(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9D 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9D 109.5 . . ?
H9B C9 H9D 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C11 O5 Ni2 133.1(9) . . ?
C11 O6 Ni3 133.1(9) . . ?
O5 C11 C12 114.9(11) . . ?
O6 C11 O5 128.5(13) . . ?
O6 C11 C12 116.3(12) . . ?
C13 C12 C11 109.0(12) . . ?
C13 C12 C14 110.3(13) . . ?
C13 C12 C15 115.2(14) . . ?
C14 C12 C11 106.9(12) . . ?
C14 C12 C15 107.2(13) . . ?
C15 C12 C11 107.9(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14F 109.5 . . ?
C12 C14 H14G 109.5 . . ?
C12 C14 H14H 109.5 . . ?
H14F C14 H14G 109.5 . . ?
H14F C14 H14H 109.5 . . ?
H14G C14 H14H 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O7 Ni2 137.6(10) . . ?
C16 O8 Ni3 134.0(10) . . ?
O7 C16 O8 124.4(13) . . ?
O7 C16 C17 114.8(12) . . ?
O8 C16 C17 120.7(13) . . ?
C18 C17 C16 108.6(13) . . ?
C18 C17 C19 110.6(14) . . ?
C18 C17 C20 109.1(14) . . ?
C19 C17 C16 109.9(13) . . ?
C19 C17 C20 109.7(15) . . ?
C20 C17 C16 109.0(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18D 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18D 109.5 . . ?
H18B C18 H18D 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19D 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19D 109.5 . . ?
H19B C19 H19D 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C21 O9 Ni3 128.8(10) . . ?
C21 O10 Ni4 134.9(9) . . ?
O9 C21 C22 115.7(11) . . ?
O10 C21 O9 126.9(12) . . ?
O10 C21 C22 117.0(12) . . ?
C23 C22 C21 111.3(13) . . ?
C23 C22 C24 108.6(14) . . ?
C23 C22 C25 110.2(14) . . ?
C24 C22 C21 111.6(13) . . ?
C24 C22 C25 107.2(14) . . ?
C25 C22 C21 107.8(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23D 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23D 109.5 . . ?
H23B C23 H23D 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24D 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24D 109.5 . . ?
H24B C24 H24D 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25D 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25D 109.5 . . ?
H25B C25 H25D 109.5 . . ?
C26 O11 Ni3 135.7(8) . . ?
C26 O12 Ni4 127.6(9) . . ?
O11 C26 C27 113.5(10) . . ?
O12 C26 O11 127.6(11) . . ?
O12 C26 C27 118.8(11) . . ?
C28 C27 C26 108.8(11) . . ?
C28 C27 C29 112.7(12) . . ?
C28 C27 C30 113.9(13) . . ?
C29 C27 C26 108.9(11) . . ?
C29 C27 C30 108.0(12) . . ?
C30 C27 C26 103.9(11) . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30F 109.5 . . ?
C27 C30 H30G 109.5 . . ?
C27 C30 H30H 109.5 . . ?
H30F C30 H30G 109.5 . . ?
H30F C30 H30H 109.5 . . ?
H30G C30 H30H 109.5 . . ?
C31 O13 Ni4 124.6(11) . . ?
C31 O14 Ni5 133.9(10) . . ?
O13 C31 O14 127.5(15) . . ?
O13 C31 C32 113.0(13) . . ?
O14 C31 C32 115.7(13) . . ?
C33 C32 C31 103.5(14) . . ?
C33 C32 C34 112.7(16) . . ?
C33 C32 C35 113.4(16) . . ?
C34 C32 C31 109.8(14) . . ?
C34 C32 C35 107.8(15) . . ?
C35 C32 C31 109.6(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33D 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33D 109.5 . . ?
H33B C33 H33D 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34D 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34D 109.5 . . ?
H34B C34 H34D 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O15 Ni4 135.6(10) . . ?
C36 O16 Ni5 131.4(11) . . ?
O15 C36 O16 126.7(14) . . ?
O15 C36 C37 112.4(13) . . ?
O16 C36 C37 120.1(13) . . ?
C38 C37 C36 112.8(14) . . ?
C38 C37 C39 110.8(16) . . ?
C38 C37 C40 110.3(15) . . ?
C39 C37 C36 108.9(14) . . ?
C39 C37 C40 104.3(15) . . ?
C40 C37 C36 109.4(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38D 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38D 109.5 . . ?
H38B C38 H38D 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39D 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39D 109.5 . . ?
H39B C39 H39D 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O17 Ni5 135.3(11) . . ?
C41 O18 Ni6 130.5(11) . . ?
O17 C41 C42 117.1(13) . . ?
O18 C41 O17 128.8(15) . . ?
O18 C41 C42 114.1(13) . . ?
C43 C42 C41 114.0(15) . . ?
C43 C42 C44 106.0(15) . . ?
C43 C42 C45 110.3(16) . . ?
C44 C42 C41 108.1(13) . . ?
C45 C42 C41 105.3(14) . . ?
C45 C42 C44 113.3(16) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O19 Ni5 131.1(12) . . ?
C46 O20 Ni6 130.0(12) . . ?
O19 C46 C47 113.3(15) . . ?
O20 C46 O19 130.3(17) . . ?
O20 C46 C47 109.7(14) . . ?
C48 C47 C46 108.4(15) . . ?
C48 C47 C49 116.5(17) . . ?
C48 C47 C50 107.0(16) . . ?
C49 C47 C46 110.0(15) . . ?
C49 C47 C50 107.2(16) . . ?
C50 C47 C46 107.3(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O21 Ni6 133.8(13) . . ?
C51 O22 Ni7 128.1(12) . . ?
O21 C51 O22 131.7(17) . . ?
O21 C51 C52 114.8(14) . . ?
O22 C51 C52 112.6(14) . . ?
C53 C52 C51 115.4(16) . . ?
C53 C52 C54 110.7(17) . . ?
C53 C52 C55 111.3(17) . . ?
C54 C52 C51 106.8(16) . . ?
C54 C52 C55 106.4(16) . . ?
C55 C52 C51 105.7(14) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O23 Ni6 130.9(12) . . ?
C56 O24 Ni7 133.4(11) . . ?
O23 C56 O24 129.1(14) . . ?
O23 C56 C57 114.1(13) . . ?
O24 C56 C57 116.4(13) . . ?
C58 C57 C56 111.6(13) . . ?
C58 C57 C59 111.6(14) . . ?
C58 C57 C60 113.4(14) . . ?
C59 C57 C56 104.1(13) . . ?
C60 C57 C56 108.6(13) . . ?
C60 C57 C59 107.0(14) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O25 Ni7 128.7(13) . . ?
C61 O26 Ni8 131.0(13) . . ?
O25 C61 C62 112.8(15) . . ?
O26 C61 O25 132.0(18) . . ?
O26 C61 C62 111.5(15) . . ?
C63 C62 C61 108.2(16) . . ?
C63 C62 C64 115.4(18) . . ?
C63 C62 C65 110.8(17) . . ?
C64 C62 C61 106.3(15) . . ?
C64 C62 C65 108.3(17) . . ?
C65 C62 C61 107.4(15) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O27 Ni7 130.5(13) . . ?
C66 O28 Ni8 133.7(13) . . ?
O27 C66 C67 112.2(15) . . ?
O28 C66 O27 130.3(18) . . ?
O28 C66 C67 113.9(15) . . ?
C68 C67 C66 106.0(16) . . ?
C68 C67 C69 111.9(18) . . ?
C68 C67 C70 116.0(19) . . ?
C69 C67 C66 109.8(17) . . ?
C69 C67 C70 103.2(16) . . ?
C70 C67 C66 109.8(16) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 O29 Ni8 130.0(13) . . ?
C71 O30 Ni1 131.5(15) . . ?
O29 C71 O30 127.5(19) . . ?
O29 C71 C72 110.2(16) . . ?
O30 C71 C72 117.6(16) . . ?
C73 C72 C71 110.0(17) . . ?
C73 C72 C74 107.7(17) . . ?
C73 C72 C75 109.4(18) . . ?
C74 C72 C71 107.2(16) . . ?
C74 C72 C75 115.4(18) . . ?
C75 C72 C71 107.0(16) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O31 Ni8 135.5(12) . . ?
C76 O32 Ni1 126.4(15) . . ?
O31 C76 O32 130.5(17) . . ?
O31 C76 C77 114.9(14) . . ?
O32 C76 C77 114.2(14) . . ?
C78 C77 C76 112.6(15) . . ?
C78 C77 C79 113.3(16) . . ?
C78 C77 C80 114.0(17) . . ?
C79 C77 C76 106.9(14) . . ?
C79 C77 C80 107.8(16) . . ?
C80 C77 C76 101.4(15) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
F1A Ni1A F8A 90.4(6) . . ?
F1A Ni1A O1A 92.3(7) . . ?
F1A Ni1A O3A 91.3(6) . . ?
F1A Ni1A O30A 174.6(8) . . ?
F1A Ni1A O32A 89.2(6) . . ?
F8A Ni1A O3A 91.3(6) . . ?
O1A Ni1A F8A 177.3(6) . . ?
O1A Ni1A O3A 88.8(8) . . ?
O30A Ni1A F8A 94.3(7) . . ?
O30A Ni1A O1A 83.0(8) . . ?
O30A Ni1A O3A 86.0(7) . . ?
O32A Ni1A F8A 93.3(7) . . ?
O32A Ni1A O1A 86.7(8) . . ?
O32A Ni1A O3A 175.4(8) . . ?
O32A Ni1A O30A 93.1(7) . . ?
F1A Cr2A O2A 96.1(7) . . ?
F2A Cr2A F1A 87.4(5) . . ?
F2A Cr2A O2A 176.2(8) . . ?
F2A Cr2A O4A 91.6(7) . . ?
F2A Cr2A O5A 93.7(7) . . ?
F2A Cr2A O7A 93.3(5) . . ?
O4A Cr2A F1A 93.4(6) . . ?
O4A Cr2A O2A 89.7(8) . . ?
O5A Cr2A F1A 177.7(7) . . ?
O5A Cr2A O2A 82.9(8) . . ?
O5A Cr2A O4A 84.6(8) . . ?
O7A Cr2A F1A 90.1(6) . . ?
O7A Cr2A O2A 85.2(7) . . ?
O7A Cr2A O4A 174.1(8) . . ?
O7A Cr2A O5A 91.8(8) . . ?
F2A Cr3A O8A 87.2(5) . . ?
F2A Cr3A O9A 173.9(5) . . ?
F3A Cr3A F2A 87.6(4) . . ?
F3A Cr3A O8A 88.0(5) . . ?
F3A Cr3A O9A 93.8(5) . . ?
F3A Cr3A O11A 92.5(5) . . ?
O6A Cr3A F2A 91.2(6) . . ?
O6A Cr3A F3A 178.1(6) . . ?
O6A Cr3A O8A 93.4(7) . . ?
O6A Cr3A O9A 87.5(7) . . ?
O6A Cr3A O11A 86.1(7) . . ?
O9A Cr3A O8A 86.9(6) . . ?
O11A Cr3A F2A 90.9(5) . . ?
O11A Cr3A O8A 178.0(6) . . ?
O11A Cr3A O9A 94.9(6) . . ?
F3A Cr4A F4A 86.0(4) . . ?
F3A Cr4A O10A 91.2(5) . . ?
F3A Cr4A O12A 91.5(4) . . ?
F3A Cr4A O13A 177.4(5) . . ?
F3A Cr4A O15A 91.7(4) . . ?
F4A Cr4A O13A 92.6(5) . . ?
F4A Cr4A O15A 87.1(4) . . ?
O10A Cr4A F4A 174.2(4) . . ?
O10A Cr4A O13A 90.3(5) . . ?
O10A Cr4A O15A 88.0(5) . . ?
O12A Cr4A F4A 90.6(4) . . ?
O12A Cr4A O10A 94.5(5) . . ?
O12A Cr4A O13A 86.3(5) . . ?
O12A Cr4A O15A 175.9(5) . . ?
O15A Cr4A O13A 90.4(5) . . ?
F4A Cr5A F5A 89.6(4) . . ?
F4A Cr5A O14A 91.9(5) . . ?
F4A Cr5A O16A 92.8(5) . . ?
F4A Cr5A O17A 178.9(5) . . ?
F4A Cr5A O19A 89.8(5) . . ?
F5A Cr5A O16A 89.4(4) . . ?
F5A Cr5A O17A 91.6(5) . . ?
F5A Cr5A O19A 91.3(4) . . ?
O14A Cr5A F5A 176.8(5) . . ?
O14A Cr5A O16A 93.4(5) . . ?
O14A Cr5A O17A 86.9(6) . . ?
O14A Cr5A O19A 85.8(5) . . ?
O16A Cr5A O17A 87.1(5) . . ?
O16A Cr5A O19A 177.3(6) . . ?
O19A Cr5A O17A 90.2(5) . . ?
F5A Cr6A F6A 90.2(5) . . ?
F5A Cr6A O20A 91.6(5) . . ?
O18A Cr6A F5A 91.7(6) . . ?
O18A Cr6A F6A 177.6(5) . . ?
O18A Cr6A O20A 92.7(6) . . ?
O20A Cr6A F6A 88.7(6) . . ?
O21A Cr6A F5A 178.8(7) . . ?
O21A Cr6A F6A 90.1(7) . . ?
O21A Cr6A O18A 88.0(7) . . ?
O21A Cr6A O20A 89.6(6) . . ?
O21A Cr6A O23A 87.2(7) . . ?
O23A Cr6A F5A 91.6(5) . . ?
O23A Cr6A F6A 92.7(5) . . ?
O23A Cr6A O18A 85.7(6) . . ?
O23A Cr6A O20A 176.5(7) . . ?
F6A Cr7A F7A 88.3(5) . . ?
F6A Cr7A O22A 94.2(6) . . ?
F6A Cr7A O24A 92.4(5) . . ?
F6A Cr7A O25A 175.0(9) . . ?
F6A Cr7A O27A 89.3(6) . . ?
O22A Cr7A F7A 176.1(6) . . ?
O22A Cr7A O27A 84.8(7) . . ?
O24A Cr7A F7A 92.6(6) . . ?
O24A Cr7A O22A 90.2(8) . . ?
O24A Cr7A O27A 174.9(8) . . ?
O25A Cr7A F7A 96.7(8) . . ?
O25A Cr7A O22A 80.8(8) . . ?
O25A Cr7A O24A 86.9(7) . . ?
O25A Cr7A O27A 90.9(7) . . ?
O27A Cr7A F7A 92.2(6) . . ?
F7A Cr8A F8A 88.2(6) . . ?
F7A Cr8A O26A 89.5(7) . . ?
F7A Cr8A O28A 94.9(6) . . ?
F7A Cr8A O29A 176.8(7) . . ?
F7A Cr8A O31A 88.8(6) . . ?
F8A Cr8A O26A 177.6(7) . . ?
F8A Cr8A O28A 87.0(7) . . ?
F8A Cr8A O29A 92.0(7) . . ?
F8A Cr8A O31A 91.7(7) . . ?
O26A Cr8A O29A 90.3(7) . . ?
O28A Cr8A O26A 92.4(9) . . ?
O28A Cr8A O29A 88.3(7) . . ?
O28A Cr8A O31A 176.0(8) . . ?
O31A Cr8A O26A 89.1(8) . . ?
O31A Cr8A O29A 88.0(7) . . ?
Ni1A F1A Cr2A 123.0(6) . . ?
Cr2A F2A Cr3A 121.8(6) . . ?
Cr4A F3A Cr3A 122.9(5) . . ?
Cr5A F4A Cr4A 122.9(4) . . ?
Cr5A F5A Cr6A 124.4(5) . . ?
Cr7A F6A Cr6A 122.8(6) . . ?
Cr8A F7A Cr7A 121.2(7) . . ?
Cr8A F8A Ni1A 123.1(6) . . ?
C1A O1A Ni1A 135.1(14) . . ?
C1A O2A Cr2A 123.6(15) . . ?
O1A C1A C2A 112.6(16) . . ?
O2A C1A O1A 133(2) . . ?
O2A C1A C2A 113.3(16) . . ?
C3A C2A C1A 107.9(16) . . ?
C3A C2A C4A 115.6(18) . . ?
C3A C2A C5A 112.0(17) . . ?
C4A C2A C1A 106.4(16) . . ?
C5A C2A C1A 106.8(15) . . ?
C5A C2A C4A 107.8(17) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A O3A Ni1A 131.9(13) . . ?
C6A O4A Cr2A 131.3(14) . . ?
O3A C6A O4A 130.1(18) . . ?
O3A C6A C7A 114.3(14) . . ?
O4A C6A C7A 114.7(14) . . ?
C8A C7A C6A 106.1(14) . . ?
C8A C7A C9A 116.9(18) . . ?
C8A C7A C10A 111.5(17) . . ?
C9A C7A C6A 103.9(15) . . ?
C10A C7A C6A 110.2(16) . . ?
C10A C7A C9A 108.0(16) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10G 109.5 . . ?
C7A C10A H10H 109.5 . . ?
C7A C10A H10I 109.5 . . ?
H10G C10A H10H 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
C11A O5A Cr2A 126.0(14) . . ?
C11A O6A Cr3A 134.5(15) . . ?
O5A C11A C12A 110.5(15) . . ?
O6A C11A O5A 130.0(18) . . ?
O6A C11A C12A 119.2(16) . . ?
C13A C12A C11A 107.2(17) . . ?
C13A C12A C14A 115.2(19) . . ?
C13A C12A C15A 110.0(18) . . ?
C14A C12A C11A 110.2(16) . . ?
C14A C12A C15A 103.9(17) . . ?
C15A C12A C11A 110.3(17) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14I 109.5 . . ?
C12A C14A H14J 109.5 . . ?
C12A C14A H14K 109.5 . . ?
H14I C14A H14J 109.5 . . ?
H14I C14A H14K 109.5 . . ?
H14J C14A H14K 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C16A O7A Cr2A 133.8(13) . . ?
C16A O8A Cr3A 126.9(12) . . ?
O7A C16A O8A 128.1(16) . . ?
O7A C16A C17A 113.9(14) . . ?
O8A C16A C17A 116.7(14) . . ?
C18A C17A C16A 110.9(15) . . ?
C18A C17A C19A 116.1(17) . . ?
C18A C17A C20A 104.2(15) . . ?
C19A C17A C16A 105.2(14) . . ?
C19A C17A C20A 108.8(15) . . ?
C20A C17A C16A 111.9(15) . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
C17A C18A H18G 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H18E C18A H18G 109.5 . . ?
H18F C18A H18G 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
C17A C19A H19G 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H19E C19A H19G 109.5 . . ?
H19F C19A H19G 109.5 . . ?
C17A C20A H20G 109.5 . . ?
C17A C20A H20H 109.5 . . ?
C17A C20A H20I 109.5 . . ?
H20G C20A H20H 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C21A O9A Cr3A 124.9(12) . . ?
C21A O10A Cr4A 134.7(11) . . ?
O9A C21A O10A 132.0(17) . . ?
O9A C21A C22A 110.4(14) . . ?
O10A C21A C22A 116.2(14) . . ?
C23A C22A C21A 107.9(14) . . ?
C23A C22A C24A 115.6(16) . . ?
C23A C22A C25A 112.8(16) . . ?
C24A C22A C21A 107.6(14) . . ?
C24A C22A C25A 105.9(15) . . ?
C25A C22A C21A 106.5(14) . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
C22A C23A H23G 109.5 . . ?
H23E C23A H23F 109.5 . . ?
H23E C23A H23G 109.5 . . ?
H23F C23A H23G 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
C22A C24A H24G 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H24E C24A H24G 109.5 . . ?
H24F C24A H24G 109.5 . . ?
C22A C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
C22A C25A H25G 109.5 . . ?
H25E C25A H25F 109.5 . . ?
H25E C25A H25G 109.5 . . ?
H25F C25A H25G 109.5 . . ?
C26A O11A Cr3A 128.9(11) . . ?
C26A O12A Cr4A 126.3(11) . . ?
O11A C26A C27A 111.1(13) . . ?
O12A C26A O11A 133.4(15) . . ?
O12A C26A C27A 115.5(13) . . ?
C28A C27A C26A 108.8(14) . . ?
C28A C27A C29A 113.9(17) . . ?
C28A C27A C30A 110.4(17) . . ?
C29A C27A C26A 111.0(14) . . ?
C29A C27A C30A 106.2(16) . . ?
C30A C27A C26A 106.2(15) . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
C27A C28A H28I 109.5 . . ?
H28G C28A H28H 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30I 109.5 . . ?
C27A C30A H30J 109.5 . . ?
C27A C30A H30K 109.5 . . ?
H30I C30A H30J 109.5 . . ?
H30I C30A H30K 109.5 . . ?
H30J C30A H30K 109.5 . . ?
C31A O13A Cr4A 129.0(11) . . ?
C31A O14A Cr5A 128.5(12) . . ?
O13A C31A C32A 113.3(13) . . ?
O14A C31A O13A 132.0(16) . . ?
O14A C31A C32A 114.2(14) . . ?
C33A C32A C31A 108.1(17) . . ?
C33A C32A C34A 112.6(18) . . ?
C33A C32A C35A 112.1(18) . . ?
C34A C32A C31A 105.6(15) . . ?
C34A C32A C35A 109.1(17) . . ?
C35A C32A C31A 109.0(15) . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
C32A C33A H33G 109.5 . . ?
H33E C33A H33F 109.5 . . ?
H33E C33A H33G 109.5 . . ?
H33F C33A H33G 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
C32A C34A H34G 109.5 . . ?
H34E C34A H34F 109.5 . . ?
H34E C34A H34G 109.5 . . ?
H34F C34A H34G 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A O15A Cr4A 128.5(10) . . ?
C36A O16A Cr5A 133.8(10) . . ?
O15A C36A O16A 129.3(13) . . ?
O15A C36A C37A 117.1(12) . . ?
O16A C36A C37A 113.3(12) . . ?
C38A C37A C36A 108.9(13) . . ?
C38A C37A C39A 110.4(14) . . ?
C38A C37A C40A 110.7(14) . . ?
C39A C37A C36A 108.5(12) . . ?
C39A C37A C40A 110.9(13) . . ?
C40A C37A C36A 107.4(12) . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
C37A C38A H38G 109.5 . . ?
H38E C38A H38F 109.5 . . ?
H38E C38A H38G 109.5 . . ?
H38F C38A H38G 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
C37A C39A H39G 109.5 . . ?
H39E C39A H39F 109.5 . . ?
H39E C39A H39G 109.5 . . ?
H39F C39A H39G 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41A O17A Cr5A 132.1(11) . . ?
C41A O18A Cr6A 130.5(12) . . ?
O17A C41A C42A 115.4(14) . . ?
O18A C41A O17A 130.3(15) . . ?
O18A C41A C42A 114.2(14) . . ?
C43A C42A C41A 109.6(15) . . ?
C43A C42A C44A 116.9(19) . . ?
C43A C42A C45A 108.6(17) . . ?
C44A C42A C41A 109.9(17) . . ?
C44A C42A C45A 103.2(16) . . ?
C45A C42A C41A 108.1(15) . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C42A C45A H45D 109.5 . . ?
C42A C45A H45E 109.5 . . ?
C42A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C46A O19A Cr5A 128.4(10) . . ?
C46A O20A Cr6A 133.8(10) . . ?
O19A C46A C47A 114.9(12) . . ?
O20A C46A O19A 129.9(13) . . ?
O20A C46A C47A 115.0(12) . . ?
C48A C47A C46A 113.0(12) . . ?
C48A C47A C49A 110.9(14) . . ?
C48A C47A C50A 115.3(13) . . ?
C49A C47A C46A 106.6(13) . . ?
C49A C47A C50A 107.3(14) . . ?
C50A C47A C46A 103.1(12) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C51A O21A Cr6A 135.0(15) . . ?
C51A O22A Cr7A 128.3(15) . . ?
O21A C51A C52A 115.7(15) . . ?
O22A C51A O21A 125.5(18) . . ?
O22A C51A C52A 117.1(16) . . ?
C53A C52A C51A 111.1(17) . . ?
C53A C52A C54A 109.9(18) . . ?
C53A C52A C55A 110.5(18) . . ?
C54A C52A C51A 106.6(16) . . ?
C54A C52A C55A 109.1(18) . . ?
C55A C52A C51A 109.6(16) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C56A O23A Cr6A 133.7(12) . . ?
C56A O24A Cr7A 129.5(12) . . ?
O23A C56A C57A 114.0(13) . . ?
O24A C56A O23A 129.6(15) . . ?
O24A C56A C57A 115.8(13) . . ?
C58A C57A C56A 110.1(14) . . ?
C58A C57A C59A 113.2(15) . . ?
C58A C57A C60A 112.6(14) . . ?
C59A C57A C56A 104.9(13) . . ?
C59A C57A C60A 106.3(14) . . ?
C60A C57A C56A 109.5(13) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C61A O25A Cr7A 125.9(16) . . ?
C61A O26A Cr8A 135.6(13) . . ?
O25A C61A O26A 131.1(19) . . ?
O25A C61A C62A 113.8(16) . . ?
O26A C61A C62A 115.1(16) . . ?
C63A C62A C61A 110.2(16) . . ?
C63A C62A C64A 112.1(19) . . ?
C63A C62A C65A 110.2(18) . . ?
C64A C62A C61A 106.0(18) . . ?
C64A C62A C65A 107.5(18) . . ?
C65A C62A C61A 110.8(16) . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C66A O27A Cr7A 133.9(14) . . ?
C66A O28A Cr8A 130.4(13) . . ?
O27A C66A C67A 116.7(14) . . ?
O28A C66A O27A 128.7(17) . . ?
O28A C66A C67A 113.6(14) . . ?
C68A C67A C66A 109.1(15) . . ?
C68A C67A C69A 115.1(16) . . ?
C68A C67A C70A 108.0(16) . . ?
C69A C67A C66A 110.2(14) . . ?
C69A C67A C70A 108.0(16) . . ?
C70A C67A C66A 105.9(16) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C71A O29A Cr8A 130.1(14) . . ?
C71A O30A Ni1A 127.0(14) . . ?
O29A C71A O30A 133.2(19) . . ?
O29A C71A C72A 111.8(15) . . ?
O30A C71A C72A 114.8(15) . . ?
C73A C72A C71A 106.0(15) . . ?
C73A C72A C74A 112.8(17) . . ?
C73A C72A C75A 116.8(18) . . ?
C74A C72A C71A 108.2(16) . . ?
C74A C72A C75A 106.9(16) . . ?
C75A C72A C71A 105.8(16) . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C72A C74A H74D 109.5 . . ?
C72A C74A H74E 109.5 . . ?
C72A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C76A O31A Cr8A 127.5(13) . . ?
C76A O32A Ni1A 129.8(14) . . ?
O31A C76A O32A 134.5(19) . . ?
O31A C76A C77A 109.6(14) . . ?
O32A C76A C77A 114.1(15) . . ?
C78A C77A C76A 109.6(16) . . ?
C78A C77A C79A 107.2(17) . . ?
C78A C77A C80A 116.8(18) . . ?
C79A C77A C76A 106.8(16) . . ?
C80A C77A C76A 110.0(15) . . ?
C80A C77A C79A 106.0(17) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80D 109.5 . . ?
C77A C80A H80E 109.5 . . ?
C77A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
F1B Ni1B O1B 92.5(4) . . ?
F1B Ni1B O3B 91.3(4) . . ?
F1B Ni1B O30B 177.6(4) . . ?
F1B Ni1B O32B 91.1(4) . . ?
F8B Ni1B F1B 88.9(3) . . ?
F8B Ni1B O1B 178.6(4) . . ?
F8B Ni1B O3B 89.6(4) . . ?
F8B Ni1B O30B 92.9(4) . . ?
F8B Ni1B O32B 91.2(4) . . ?
O1B Ni1B O3B 90.5(5) . . ?
O30B Ni1B O1B 85.6(4) . . ?
O30B Ni1B O3B 87.3(5) . . ?
O32B Ni1B O1B 88.7(4) . . ?
O32B Ni1B O3B 177.5(4) . . ?
O32B Ni1B O30B 90.4(4) . . ?
F1B Ni2B F2B 89.4(3) . . ?
F1B Ni2B O2B 92.4(4) . . ?
F1B Ni2B O4B 92.1(4) . . ?
F1B Ni2B O5B 178.9(5) . . ?
F1B Ni2B O7B 89.6(4) . . ?
F2B Ni2B O7B 89.8(4) . . ?
O2B Ni2B F2B 177.4(5) . . ?
O2B Ni2B O4B 92.3(5) . . ?
O2B Ni2B O7B 88.5(5) . . ?
O4B Ni2B F2B 89.4(4) . . ?
O4B Ni2B O7B 178.1(5) . . ?
O5B Ni2B F2B 91.2(4) . . ?
O5B Ni2B O2B 86.9(5) . . ?
O5B Ni2B O4B 87.0(6) . . ?
O5B Ni2B O7B 91.4(6) . . ?
F2B Ni3B O6B 89.6(4) . . ?
F2B Ni3B O8B 92.9(4) . . ?
F2B Ni3B O9B 176.2(4) . . ?
F2B Ni3B O11B 89.2(4) . . ?
F3B Ni3B F2B 90.7(3) . . ?
F3B Ni3B O6B 179.7(4) . . ?
F3B Ni3B O8B 88.6(4) . . ?
F3B Ni3B O9B 92.7(4) . . ?
F3B Ni3B O11B 91.2(4) . . ?
O6B Ni3B O9B 87.0(4) . . ?
O6B Ni3B O11B 88.9(4) . . ?
O8B Ni3B O6B 91.2(5) . . ?
O8B Ni3B O9B 85.6(4) . . ?
O8B Ni3B O11B 178.0(4) . . ?
O11B Ni3B O9B 92.4(4) . . ?
F4B Ni4B F3B 90.3(3) . . ?
F4B Ni4B O10B 178.9(4) . . ?
F4B Ni4B O12B 89.8(4) . . ?
F4B Ni4B O13B 92.4(4) . . ?
F4B Ni4B O15B 92.2(4) . . ?
O10B Ni4B F3B 90.4(4) . . ?
O12B Ni4B F3B 90.8(3) . . ?
O12B Ni4B O10B 91.1(5) . . ?
O12B Ni4B O15B 177.9(4) . . ?
O13B Ni4B F3B 177.1(4) . . ?
O13B Ni4B O10B 86.9(4) . . ?
O13B Ni4B O12B 88.3(4) . . ?
O13B Ni4B O15B 92.1(4) . . ?
O15B Ni4B F3B 88.7(3) . . ?
O15B Ni4B O10B 86.9(4) . . ?
F4B Ni5B O14B 92.0(3) . . ?
F4B Ni5B O16B 90.3(3) . . ?
F5B Ni5B F4B 88.6(3) . . ?
F5B Ni5B O14B 179.2(4) . . ?
F5B Ni5B O16B 88.5(4) . . ?
F5B Ni5B O17B 91.8(4) . . ?
O14B Ni5B O16B 90.9(4) . . ?
O17B Ni5B F4B 178.3(4) . . ?
O17B Ni5B O14B 87.6(4) . . ?
O17B Ni5B O16B 88.2(4) . . ?
O19B Ni5B F4B 88.6(4) . . ?
O19B Ni5B F5B 94.3(4) . . ?
O19B Ni5B O14B 86.3(4) . . ?
O19B Ni5B O16B 176.9(4) . . ?
O19B Ni5B O17B 93.0(5) . . ?
F5B Ni6B O20B 91.2(4) . . ?
F5B Ni6B O21B 177.6(5) . . ?
F5B Ni6B O23B 88.9(4) . . ?
F6B Ni6B F5B 85.9(3) . . ?
F6B Ni6B O18B 177.9(5) . . ?
F6B Ni6B O20B 90.0(4) . . ?
F6B Ni6B O21B 92.0(4) . . ?
F6B Ni6B O23B 89.3(4) . . ?
O18B Ni6B F5B 92.4(4) . . ?
O18B Ni6B O20B 91.3(5) . . ?
O18B Ni6B O21B 89.7(5) . . ?
O18B Ni6B O23B 89.5(5) . . ?
O20B Ni6B O23B 179.2(4) . . ?
O21B Ni6B O20B 87.6(5) . . ?
O21B Ni6B O23B 92.3(5) . . ?
F6B Ni7B F7B 87.2(3) . . ?
F6B Ni7B O22B 91.1(4) . . ?
F6B Ni7B O24B 94.0(4) . . ?
F6B Ni7B O25B 178.9(4) . . ?
F6B Ni7B O27B 90.3(4) . . ?
F7B Ni7B O22B 177.4(5) . . ?
F7B Ni7B O24B 88.0(4) . . ?
F7B Ni7B O25B 93.3(4) . . ?
F7B Ni7B O27B 90.7(4) . . ?
O22B Ni7B O25B 88.4(4) . . ?
O22B Ni7B O27B 87.3(5) . . ?
O24B Ni7B O22B 94.1(5) . . ?
O24B Ni7B O25B 87.0(4) . . ?
O24B Ni7B O27B 175.4(4) . . ?
O25B Ni7B O27B 88.7(4) . . ?
F7B Cr8B F8B 88.3(3) . . ?
F7B Cr8B O29B 176.9(4) . . ?
F7B Cr8B O31B 91.2(4) . . ?
O26B Cr8B F7B 91.1(4) . . ?
O26B Cr8B F8B 179.2(4) . . ?
O26B Cr8B O28B 89.6(4) . . ?
O26B Cr8B O29B 85.9(4) . . ?
O26B Cr8B O31B 88.8(4) . . ?
O28B Cr8B F7B 92.3(4) . . ?
O28B Cr8B F8B 90.9(4) . . ?
O28B Cr8B O29B 86.6(4) . . ?
O28B Cr8B O31B 176.3(4) . . ?
O29B Cr8B F8B 94.7(4) . . ?
O31B Cr8B F8B 90.7(4) . . ?
O31B Cr8B O29B 89.9(5) . . ?
Ni2B F1B Ni1B 122.3(4) . . ?
Ni3B F2B Ni2B 124.7(4) . . ?
Ni3B F3B Ni4B 123.8(4) . . ?
Ni4B F4B Ni5B 122.6(4) . . ?
Ni5B F5B Ni6B 120.6(4) . . ?
Ni7B F6B Ni6B 121.9(4) . . ?
Ni7B F7B Cr8B 123.1(4) . . ?
Ni1B F8B Cr8B 122.9(4) . . ?
C1B O1B Ni1B 132.9(9) . . ?
C1B O2B Ni2B 129.2(11) . . ?
O1B C1B O2B 130.5(13) . . ?
O1B C1B C2B 114.8(12) . . ?
O2B C1B C2B 114.2(11) . . ?
C3B C2B C1B 111.8(11) . . ?
C3B C2B C4B 113.2(13) . . ?
C3B C2B C5B 109.9(13) . . ?
C4B C2B C1B 105.8(12) . . ?
C4B C2B C5B 108.4(13) . . ?
C5B C2B C1B 107.5(12) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B O3B Ni1B 129.9(10) . . ?
C6B O4B Ni2B 135.8(10) . . ?
O3B C6B C7B 115.5(12) . . ?
O4B C6B O3B 128.5(14) . . ?
O4B C6B C7B 115.9(12) . . ?
C8B C7B C6B 112.4(13) . . ?
C8B C7B C9B 113.9(15) . . ?
C8B C7B C10B 108.8(15) . . ?
C9B C7B C6B 105.8(13) . . ?
C9B C7B C10B 105.3(14) . . ?
C10B C7B C6B 110.4(14) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10J 109.5 . . ?
C7B C10B H10K 109.5 . . ?
C7B C10B H10L 109.5 . . ?
H10J C10B H10K 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C11B O5B Ni2B 131.0(10) . . ?
C11B O6B Ni3B 128.1(9) . . ?
O5B C11B O6B 130.5(14) . . ?
O5B C11B C12B 114.4(12) . . ?
O6B C11B C12B 113.6(12) . . ?
C13B C12B C11B 109.7(15) . . ?
C13B C12B C14B 115.9(17) . . ?
C13B C12B C15B 109.3(16) . . ?
C14B C12B C11B 105.9(15) . . ?
C14B C12B C15B 108.2(16) . . ?
C15B C12B C11B 107.6(14) . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12B C14B H14L 109.5 . . ?
C12B C14B H14M 109.5 . . ?
C12B C14B H14N 109.5 . . ?
H14L C14B H14M 109.5 . . ?
H14L C14B H14N 109.5 . . ?
H14M C14B H14N 109.5 . . ?
C12B C15B H15G 109.5 . . ?
C12B C15B H15H 109.5 . . ?
C12B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C16B O7B Ni2B 126.9(10) . . ?
C16B O8B Ni3B 135.7(10) . . ?
O7B C16B O8B 127.8(14) . . ?
O7B C16B C17B 110.6(12) . . ?
O8B C16B C17B 119.2(13) . . ?
C18B C17B C16B 114.1(15) . . ?
C18B C17B C19B 107.9(17) . . ?
C18B C17B C20B 114.9(16) . . ?
C19B C17B C16B 103.8(16) . . ?
C20B C17B C16B 111.4(14) . . ?
C20B C17B C19B 103.4(16) . . ?
C17B C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
C17B C18B H18J 109.5 . . ?
H18H C18B H18I 109.5 . . ?
H18H C18B H18J 109.5 . . ?
H18I C18B H18J 109.5 . . ?
C17B C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
C17B C19B H19J 109.5 . . ?
H19H C19B H19I 109.5 . . ?
H19H C19B H19J 109.5 . . ?
H19I C19B H19J 109.5 . . ?
C17B C20B H20J 109.5 . . ?
C17B C20B H20K 109.5 . . ?
C17B C20B H20L 109.5 . . ?
H20J C20B H20K 109.5 . . ?
H20J C20B H20L 109.5 . . ?
H20K C20B H20L 109.5 . . ?
C21B O9B Ni3B 133.2(9) . . ?
C21B O10B Ni4B 133.0(9) . . ?
O9B C21B O10B 129.2(12) . . ?
O9B C21B C22B 116.2(12) . . ?
O10B C21B C22B 114.1(11) . . ?
C23B C22B C21B 109.0(13) . . ?
C23B C22B C24B 112.6(15) . . ?
C23B C22B C25B 108.8(14) . . ?
C24B C22B C21B 105.6(13) . . ?
C24B C22B C25B 110.7(14) . . ?
C25B C22B C21B 110.2(12) . . ?
C22B C23B H23H 109.5 . . ?
C22B C23B H23I 109.5 . . ?
C22B C23B H23J 109.5 . . ?
H23H C23B H23I 109.5 . . ?
H23H C23B H23J 109.5 . . ?
H23I C23B H23J 109.5 . . ?
C22B C24B H24H 109.5 . . ?
C22B C24B H24I 109.5 . . ?
C22B C24B H24J 109.5 . . ?
H24H C24B H24I 109.5 . . ?
H24H C24B H24J 109.5 . . ?
H24I C24B H24J 109.5 . . ?
C22B C25B H25H 109.5 . . ?
C22B C25B H25I 109.5 . . ?
C22B C25B H25J 109.5 . . ?
H25H C25B H25I 109.5 . . ?
H25H C25B H25J 109.5 . . ?
H25I C25B H25J 109.5 . . ?
C26B O11B Ni3B 133.0(9) . . ?
C26B O12B Ni4B 133.2(8) . . ?
O11B C26B O12B 129.5(12) . . ?
O11B C26B C27B 115.5(11) . . ?
O12B C26B C27B 114.9(11) . . ?
C28B C27B C26B 114.6(12) . . ?
C28B C27B C29B 110.7(13) . . ?
C28B C27B C30B 112.6(13) . . ?
C29B C27B C26B 109.8(12) . . ?
C29B C27B C30B 103.5(13) . . ?
C30B C27B C26B 104.9(11) . . ?
C27B C28B H28J 109.5 . . ?
C27B C28B H28K 109.5 . . ?
C27B C28B H28L 109.5 . . ?
H28J C28B H28K 109.5 . . ?
H28J C28B H28L 109.5 . . ?
H28K C28B H28L 109.5 . . ?
C27B C29B H29G 109.5 . . ?
C27B C29B H29H 109.5 . . ?
C27B C29B H29I 109.5 . . ?
H29G C29B H29H 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C27B C30B H30L 109.5 . . ?
C27B C30B H30M 109.5 . . ?
C27B C30B H30N 109.5 . . ?
H30L C30B H30M 109.5 . . ?
H30L C30B H30N 109.5 . . ?
H30M C30B H30N 109.5 . . ?
C31B O13B Ni4B 127.3(8) . . ?
C31B O14B Ni5B 133.2(8) . . ?
O13B C31B O14B 129.7(11) . . ?
O13B C31B C32B 114.0(10) . . ?
O14B C31B C32B 116.4(10) . . ?
C33B C32B C31B 106.7(11) . . ?
C33B C32B C34B 109.6(13) . . ?
C33B C32B C35B 109.2(13) . . ?
C34B C32B C31B 110.3(12) . . ?
C35B C32B C31B 108.0(12) . . ?
C35B C32B C34B 112.8(14) . . ?
C32B C33B H33H 109.5 . . ?
C32B C33B H33I 109.5 . . ?
C32B C33B H33J 109.5 . . ?
H33H C33B H33I 109.5 . . ?
H33H C33B H33J 109.5 . . ?
H33I C33B H33J 109.5 . . ?
C32B C34B H34H 109.5 . . ?
C32B C34B H34I 109.5 . . ?
C32B C34B H34J 109.5 . . ?
H34H C34B H34I 109.5 . . ?
H34H C34B H34J 109.5 . . ?
H34I C34B H34J 109.5 . . ?
C32B C35B H35G 109.5 . . ?
C32B C35B H35H 109.5 . . ?
C32B C35B H35I 109.5 . . ?
H35G C35B H35H 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C36B O15B Ni4B 133.7(9) . . ?
C36B O16B Ni5B 126.3(9) . . ?
O15B C36B O16B 130.7(13) . . ?
O15B C36B C37B 113.3(12) . . ?
O16B C36B C37B 115.7(12) . . ?
C38B C37B C36B 108.4(16) . . ?
C38B C37B C39B 116.5(19) . . ?
C38B C37B C40B 111.7(17) . . ?
C39B C37B C36B 106.0(16) . . ?
C40B C37B C36B 112.1(14) . . ?
C40B C37B C39B 102.0(16) . . ?
C37B C38B H38H 109.5 . . ?
C37B C38B H38I 109.5 . . ?
C37B C38B H38J 109.5 . . ?
H38H C38B H38I 109.5 . . ?
H38H C38B H38J 109.5 . . ?
H38I C38B H38J 109.5 . . ?
C37B C39B H39H 109.5 . . ?
C37B C39B H39I 109.5 . . ?
C37B C39B H39J 109.5 . . ?
H39H C39B H39I 109.5 . . ?
H39H C39B H39J 109.5 . . ?
H39I C39B H39J 109.5 . . ?
C37B C40B H40G 109.5 . . ?
C37B C40B H40H 109.5 . . ?
C37B C40B H40I 109.5 . . ?
H40G C40B H40H 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
C41B O17B Ni5B 134.5(9) . . ?
C41B O18B Ni6B 133.7(9) . . ?
O17B C41B O18B 126.5(13) . . ?
O17B C41B C42B 116.7(11) . . ?
O18B C41B C42B 116.0(11) . . ?
C43B C42B C41B 111.1(12) . . ?
C43B C42B C44B 110.2(13) . . ?
C43B C42B C45B 111.3(13) . . ?
C44B C42B C41B 107.2(12) . . ?
C44B C42B C45B 106.3(13) . . ?
C45B C42B C41B 110.6(12) . . ?
C42B C43B H43G 109.5 . . ?
C42B C43B H43H 109.5 . . ?
C42B C43B H43I 109.5 . . ?
H43G C43B H43H 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
C42B C44B H44G 109.5 . . ?
C42B C44B H44H 109.5 . . ?
C42B C44B H44I 109.5 . . ?
H44G C44B H44H 109.5 . . ?
H44G C44B H44I 109.5 . . ?
H44H C44B H44I 109.5 . . ?
C42B C45B H45G 109.5 . . ?
C42B C45B H45H 109.5 . . ?
C42B C45B H45I 109.5 . . ?
H45G C45B H45H 109.5 . . ?
H45G C45B H45I 109.5 . . ?
H45H C45B H45I 109.5 . . ?
C46B O19B Ni5B 135.0(9) . . ?
C46B O20B Ni6B 130.8(9) . . ?
O19B C46B O20B 128.5(12) . . ?
O19B C46B C47B 113.0(11) . . ?
O20B C46B C47B 118.4(12) . . ?
C48B C47B C46B 111.1(12) . . ?
C48B C47B C49B 108.8(12) . . ?
C48B C47B C50B 111.4(13) . . ?
C49B C47B C46B 105.8(12) . . ?
C50B C47B C46B 107.4(12) . . ?
C50B C47B C49B 112.2(13) . . ?
C47B C48B H48G 109.5 . . ?
C47B C48B H48H 109.5 . . ?
C47B C48B H48I 109.5 . . ?
H48G C48B H48H 109.5 . . ?
H48G C48B H48I 109.5 . . ?
H48H C48B H48I 109.5 . . ?
C47B C49B H49G 109.5 . . ?
C47B C49B H49H 109.5 . . ?
C47B C49B H49I 109.5 . . ?
H49G C49B H49H 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?
C47B C50B H50G 109.5 . . ?
C47B C50B H50H 109.5 . . ?
C47B C50B H50I 109.5 . . ?
H50G C50B H50H 109.5 . . ?
H50G C50B H50I 109.5 . . ?
H50H C50B H50I 109.5 . . ?
C51B O21B Ni6B 130.6(11) . . ?
C51B O22B Ni7B 128.7(10) . . ?
O21B C51B O22B 129.4(15) . . ?
O21B C51B C52B 113.6(13) . . ?
O22B C51B C52B 114.5(13) . . ?
C53B C52B C51B 108.9(15) . . ?
C53B C52B C54B 109.7(17) . . ?
C53B C52B C55B 116.2(17) . . ?
C54B C52B C51B 106.2(16) . . ?
C54B C52B C55B 108.0(17) . . ?
C55B C52B C51B 107.5(14) . . ?
C52B C53B H53G 109.5 . . ?
C52B C53B H53H 109.5 . . ?
C52B C53B H53I 109.5 . . ?
H53G C53B H53H 109.5 . . ?
H53G C53B H53I 109.5 . . ?
H53H C53B H53I 109.5 . . ?
C52B C54B H54G 109.5 . . ?
C52B C54B H54H 109.5 . . ?
C52B C54B H54I 109.5 . . ?
H54G C54B H54H 109.5 . . ?
H54G C54B H54I 109.5 . . ?
H54H C54B H54I 109.5 . . ?
C52B C55B H55G 109.5 . . ?
C52B C55B H55H 109.5 . . ?
C52B C55B H55I 109.5 . . ?
H55G C55B H55H 109.5 . . ?
H55G C55B H55I 109.5 . . ?
H55H C55B H55I 109.5 . . ?
C56B O23B Ni6B 125.4(10) . . ?
C56B O24B Ni7B 132.1(9) . . ?
O23B C56B O24B 131.4(13) . . ?
O23B C56B C57B 115.1(12) . . ?
O24B C56B C57B 113.4(12) . . ?
C58B C57B C56B 112.9(15) . . ?
C58B C57B C59B 109.8(16) . . ?
C58B C57B C60B 109.6(13) . . ?
C59B C57B C56B 108.9(14) . . ?
C59B C57B C60B 106.3(15) . . ?
C60B C57B C56B 109.1(12) . . ?
C57B C58B H58G 109.5 . . ?
C57B C58B H58H 109.5 . . ?
C57B C58B H58I 109.5 . . ?
H58G C58B H58H 109.5 . . ?
H58G C58B H58I 109.5 . . ?
H58H C58B H58I 109.5 . . ?
C57B C59B H59G 109.5 . . ?
C57B C59B H59H 109.5 . . ?
C57B C59B H59I 109.5 . . ?
H59G C59B H59H 109.5 . . ?
H59G C59B H59I 109.5 . . ?
H59H C59B H59I 109.5 . . ?
C57B C60B H60G 109.5 . . ?
C57B C60B H60H 109.5 . . ?
C57B C60B H60I 109.5 . . ?
H60G C60B H60H 109.5 . . ?
H60G C60B H60I 109.5 . . ?
H60H C60B H60I 109.5 . . ?
C61B O25B Ni7B 130.4(9) . . ?
C61B O26B Cr8B 129.6(9) . . ?
O25B C61B C62B 112.1(11) . . ?
O26B C61B O25B 130.1(12) . . ?
O26B C61B C62B 117.6(11) . . ?
C63B C62B C61B 106.4(12) . . ?
C63B C62B C64B 108.1(12) . . ?
C63B C62B C65B 111.8(13) . . ?
C64B C62B C61B 111.1(11) . . ?
C65B C62B C61B 109.4(11) . . ?
C65B C62B C64B 110.0(12) . . ?
C62B C63B H63G 109.5 . . ?
C62B C63B H63H 109.5 . . ?
C62B C63B H63I 109.5 . . ?
H63G C63B H63H 109.5 . . ?
H63G C63B H63I 109.5 . . ?
H63H C63B H63I 109.5 . . ?
C62B C64B H64G 109.5 . . ?
C62B C64B H64H 109.5 . . ?
C62B C64B H64I 109.5 . . ?
H64G C64B H64H 109.5 . . ?
H64G C64B H64I 109.5 . . ?
H64H C64B H64I 109.5 . . ?
C62B C65B H65G 109.5 . . ?
C62B C65B H65H 109.5 . . ?
C62B C65B H65I 109.5 . . ?
H65G C65B H65H 109.5 . . ?
H65G C65B H65I 109.5 . . ?
H65H C65B H65I 109.5 . . ?
C66B O27B Ni7B 126.3(9) . . ?
C66B O28B Cr8B 134.8(9) . . ?
O27B C66B O28B 130.0(12) . . ?
O27B C66B C67B 114.7(11) . . ?
O28B C66B C67B 115.0(11) . . ?
C68B C67B C66B 113.0(12) . . ?
C68B C67B C69B 110.5(14) . . ?
C68B C67B C70B 111.9(13) . . ?
C69B C67B C66B 101.5(13) . . ?
C70B C67B C66B 108.5(12) . . ?
C70B C67B C69B 111.0(15) . . ?
C67B C68B H68G 109.5 . . ?
C67B C68B H68H 109.5 . . ?
C67B C68B H68I 109.5 . . ?
H68G C68B H68H 109.5 . . ?
H68G C68B H68I 109.5 . . ?
H68H C68B H68I 109.5 . . ?
C67B C69B H69G 109.5 . . ?
C67B C69B H69H 109.5 . . ?
C67B C69B H69I 109.5 . . ?
H69G C69B H69H 109.5 . . ?
H69G C69B H69I 109.5 . . ?
H69H C69B H69I 109.5 . . ?
C67B C70B H70G 109.5 . . ?
C67B C70B H70H 109.5 . . ?
C67B C70B H70I 109.5 . . ?
H70G C70B H70H 109.5 . . ?
H70G C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C71B O29B Cr8B 128.9(9) . . ?
C71B O30B Ni1B 131.0(9) . . ?
O29B C71B C72B 113.6(11) . . ?
O30B C71B O29B 134.0(13) . . ?
O30B C71B C72B 112.3(12) . . ?
C73B C72B C71B 107.3(12) . . ?
C73B C72B C74B 112.7(13) . . ?
C73B C72B C75B 110.3(13) . . ?
C74B C72B C71B 107.5(12) . . ?
C75B C72B C71B 108.7(12) . . ?
C75B C72B C74B 110.3(13) . . ?
C72B C73B H73G 109.5 . . ?
C72B C73B H73H 109.5 . . ?
C72B C73B H73I 109.5 . . ?
H73G C73B H73H 109.5 . . ?
H73G C73B H73I 109.5 . . ?
H73H C73B H73I 109.5 . . ?
C72B C74B H74G 109.5 . . ?
C72B C74B H74H 109.5 . . ?
C72B C74B H74I 109.5 . . ?
H74G C74B H74H 109.5 . . ?
H74G C74B H74I 109.5 . . ?
H74H C74B H74I 109.5 . . ?
C72B C75B H75G 109.5 . . ?
C72B C75B H75H 109.5 . . ?
C72B C75B H75I 109.5 . . ?
H75G C75B H75H 109.5 . . ?
H75G C75B H75I 109.5 . . ?
H75H C75B H75I 109.5 . . ?
C76B O31B Cr8B 131.8(9) . . ?
C76B O32B Ni1B 132.8(9) . . ?
O31B C76B C77B 114.1(11) . . ?
O32B C76B O31B 128.7(12) . . ?
O32B C76B C77B 117.1(11) . . ?
C78B C77B C76B 110.4(11) . . ?
C78B C77B C79B 110.0(12) . . ?
C78B C77B C80B 110.7(12) . . ?
C79B C77B C76B 106.2(12) . . ?
C80B C77B C76B 110.4(11) . . ?
C80B C77B C79B 109.1(12) . . ?
C77B C78B H78G 109.5 . . ?
C77B C78B H78H 109.5 . . ?
C77B C78B H78I 109.5 . . ?
H78G C78B H78H 109.5 . . ?
H78G C78B H78I 109.5 . . ?
H78H C78B H78I 109.5 . . ?
C77B C79B H79G 109.5 . . ?
C77B C79B H79H 109.5 . . ?
C77B C79B H79I 109.5 . . ?
H79G C79B H79H 109.5 . . ?
H79G C79B H79I 109.5 . . ?
H79H C79B H79I 109.5 . . ?
C77B C80B H80G 109.5 . . ?
C77B C80B H80H 109.5 . . ?
C77B C80B H80I 109.5 . . ?
H80G C80B H80H 109.5 . . ?
H80G C80B H80I 109.5 . . ?
H80H C80B H80I 109.5 . . ?
C121 O101 C118 120.4(15) . . ?
C101 N101 Ni6C 117.1(13) . . ?
C105 N101 C101 117.7(16) . . ?
C105 N101 Ni6C 124.6(12) . . ?
H10A N102 H10B 106.3 . . ?
C112 N102 H10A 106.0 . . ?
C112 N102 H10B 106.0 . . ?
C112 N102 C113 125.1(18) . . ?
C113 N102 H10A 106.0 . . ?
C113 N102 H10B 106.0 . . ?
N101 C101 H101 121.1 . . ?
C102 C101 N101 117.8(18) . . ?
C102 C101 H101 121.1 . . ?
C101 C102 H102 116.0 . . ?
C101 C102 C103 128.0(18) . . ?
C103 C102 H102 116.0 . . ?
C102 C103 C104 110.6(14) . . ?
C102 C103 C106 121.3(13) . . ?
C104 C103 C106 128.1(13) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.1(17) . . ?
C105 C104 H104 119.5 . . ?
N101 C105 C104 124.8(17) . . ?
N101 C105 H105 117.6 . . ?
C104 C105 H105 117.6 . . ?
C107 C106 C103 127.0(14) . . ?
C107 C106 C111 114.8(15) . . ?
C111 C106 C103 118.2(13) . . ?
C106 C107 H107 119.0 . . ?
C106 C107 C108 122.0(18) . . ?
C108 C107 H107 119.0 . . ?
C107 C108 H108 118.7 . . ?
C109 C108 C107 122.6(18) . . ?
C109 C108 H108 118.7 . . ?
C108 C109 C110 118.8(15) . . ?
C108 C109 C112 125.0(19) . . ?
C110 C109 C112 116.2(18) . . ?
C109 C110 H110 122.0 . . ?
C109 C110 C111 116.0(17) . . ?
C111 C110 H110 122.0 . . ?
C106 C111 C110 125.9(18) . . ?
C106 C111 H111 117.1 . . ?
C110 C111 H111 117.1 . . ?
N102 C112 C109 112.3(12) . . ?
N102 C112 H11A 109.1 . . ?
N102 C112 H11B 109.1 . . ?
C109 C112 H11A 109.1 . . ?
C109 C112 H11B 109.1 . . ?
H11A C112 H11B 107.9 . . ?
N102 C113 H11C 109.7 . . ?
N102 C113 H11D 109.7 . . ?
N102 C113 C114 110.0(15) . . ?
H11C C113 H11D 108.2 . . ?
C114 C113 H11C 109.7 . . ?
C114 C113 H11D 109.7 . . ?
C113 C114 H11E 110.1 . . ?
C113 C114 H11F 110.1 . . ?
C113 C114 C115 108.0(11) . . ?
H11E C114 H11F 108.4 . . ?
C115 C114 H11E 110.1 . . ?
C115 C114 H11F 110.1 . . ?
C116 C115 C114 124.3(18) . . ?
C116 C115 C120 120.4(15) . . ?
C120 C115 C114 115.3(17) . . ?
C115 C116 H116 120.8 . . ?
C117 C116 C115 118.4(18) . . ?
C117 C116 H116 120.8 . . ?
C116 C117 H117 119.1 . . ?
C116 C117 C118 122(2) . . ?
C118 C117 H117 119.1 . . ?
C117 C118 O101 117.1(17) . . ?
C119 C118 O101 120.8(17) . . ?
C119 C118 C117 122.1(19) . . ?
C118 C119 H119 119.0 . . ?
C118 C119 C120 121.9(19) . . ?
C120 C119 H119 119.0 . . ?
C115 C120 H120 122.3 . . ?
C119 C120 C115 115.5(17) . . ?
C119 C120 H120 122.3 . . ?
O101 C121 C122 112(2) . . ?
O102 C121 O101 124(2) . . ?
O102 C121 C122 124(2) . . ?
C121 C122 H12A 111.0 . . ?
C121 C122 H12B 111.0 . . ?
H12A C122 H12B 109.0 . . ?
C123 C122 C121 103.6(18) . . ?
C123 C122 H12A 111.0 . . ?
C123 C122 H12B 111.0 . . ?
C122 C123 H12C 111.5 . . ?
C122 C123 H12D 111.5 . . ?
C122 C123 C124 101.1(13) . . ?
H12C C123 H12D 109.4 . . ?
C124 C123 H12C 111.5 . . ?
C124 C123 H12D 111.5 . . ?
C125 C124 C123 173(5) . . ?
C124 C125 H125 180.0 . . ?
C221 O201 C218 124.2(16) . . ?
C201 N201 Ni4C 116.2(12) . . ?
C205 N201 C201 118.8(15) . . ?
C205 N201 Ni4C 123.0(12) . . ?
H20A N202 H20B 107.3 . . ?
C212 N202 H20A 108.0 . . ?
C212 N202 H20B 108.0 . . ?
C212 N202 C213 117.1(17) . . ?
C213 N202 H20A 108.0 . . ?
C213 N202 H20B 108.0 . . ?
N201 C201 H201 120.0 . . ?
N201 C201 C202 120.0(17) . . ?
C202 C201 H201 120.0 . . ?
C201 C202 H202 118.0 . . ?
C201 C202 C203 124.0(17) . . ?
C203 C202 H202 118.0 . . ?
C202 C203 C204 115.0(14) . . ?
C202 C203 C206 125.4(13) . . ?
C206 C203 C204 119.6(12) . . ?
C203 C204 H204 121.0 . . ?
C205 C204 C203 118.0(17) . . ?
C205 C204 H204 121.0 . . ?
N201 C205 C204 124.2(18) . . ?
N201 C205 H205 117.9 . . ?
C204 C205 H205 117.9 . . ?
C207 C206 C203 117.2(12) . . ?
C211 C206 C203 127.1(13) . . ?
C211 C206 C207 115.6(14) . . ?
C206 C207 H207 118.6 . . ?
C208 C207 C206 122.8(17) . . ?
C208 C207 H207 118.6 . . ?
C207 C208 H208 119.8 . . ?
C207 C208 C209 120.4(16) . . ?
C209 C208 H208 119.8 . . ?
C208 C209 C212 123.4(16) . . ?
C210 C209 C208 120.6(14) . . ?
C210 C209 C212 116.0(16) . . ?
C209 C210 H210 122.2 . . ?
C209 C210 C211 115.5(16) . . ?
C211 C210 H210 122.2 . . ?
C206 C211 C210 125.1(17) . . ?
C206 C211 H211 117.5 . . ?
C210 C211 H211 117.5 . . ?
N202 C212 C209 115.9(14) . . ?
N202 C212 H21A 108.3 . . ?
N202 C212 H21B 108.3 . . ?
C209 C212 H21A 108.3 . . ?
C209 C212 H21B 108.3 . . ?
H21A C212 H21B 107.4 . . ?
N202 C213 H21C 108.9 . . ?
N202 C213 H21D 108.9 . . ?
N202 C213 C214 113.4(15) . . ?
H21C C213 H21D 107.7 . . ?
C214 C213 H21C 108.9 . . ?
C214 C213 H21D 108.9 . . ?
C213 C214 H21E 110.7 . . ?
C213 C214 H21F 110.7 . . ?
C213 C214 C215 105.2(10) . . ?
H21E C214 H21F 108.8 . . ?
C215 C214 H21E 110.7 . . ?
C215 C214 H21F 110.7 . . ?
C216 C215 C214 123.3(18) . . ?
C216 C215 C220 119.9(14) . . ?
C220 C215 C214 116.7(17) . . ?
C215 C216 H216 119.9 . . ?
C217 C216 C215 120.1(18) . . ?
C217 C216 H216 119.9 . . ?
C216 C217 H217 120.1 . . ?
C216 C217 C218 119.9(19) . . ?
C218 C217 H217 120.1 . . ?
C217 C218 O201 117.1(16) . . ?
C219 C218 O201 121.2(16) . . ?
C219 C218 C217 121.7(17) . . ?
C218 C219 H219 118.2 . . ?
C218 C219 C220 123.5(19) . . ?
C220 C219 H219 118.2 . . ?
C215 C220 H220 122.6 . . ?
C219 C220 C215 114.9(17) . . ?
C219 C220 H220 122.6 . . ?
O201 C221 C222 111(2) . . ?
O202 C221 O201 119(2) . . ?
O202 C221 C222 131(2) . . ?
C221 C222 H22A 110.5 . . ?
C221 C222 H22B 110.5 . . ?
H22A C222 H22B 108.7 . . ?
C223 C222 C221 106.3(18) . . ?
C223 C222 H22A 110.5 . . ?
C223 C222 H22B 110.5 . . ?
C222 C223 H22C 111.8 . . ?
C222 C223 H22D 111.8 . . ?
C222 C223 C224 99.8(12) . . ?
H22C C223 H22D 109.5 . . ?
C224 C223 H22C 111.8 . . ?
C224 C223 H22D 111.8 . . ?
C225 C224 C223 173(4) . . ?
C224 C225 H225 180.0 . . ?
C321 O301 C318 121.5(12) . . ?
C301 N301 Ni2C 116.9(12) . . ?
C305 N301 C301 118.6(15) . . ?
C305 N301 Ni2C 121.9(13) . . ?
H30A N302 H30B 107.6 . . ?
C312 N302 H30A 108.7 . . ?
C312 N302 H30B 108.7 . . ?
C312 N302 C313 114.4(16) . . ?
C313 N302 H30A 108.7 . . ?
C313 N302 H30B 108.7 . . ?
N301 C301 H301 120.6 . . ?
N301 C301 C302 118.7(16) . . ?
C302 C301 H301 120.6 . . ?
C301 C302 H302 116.9 . . ?
C301 C302 C303 126.3(17) . . ?
C303 C302 H302 116.9 . . ?
C302 C303 C304 112.8(14) . . ?
C302 C303 C306 129.0(13) . . ?
C306 C303 C304 118.2(12) . . ?
C303 C304 H304 120.5 . . ?
C305 C304 C303 119.0(16) . . ?
C305 C304 H304 120.5 . . ?
N301 C305 C304 124.6(18) . . ?
N301 C305 H305 117.7 . . ?
C304 C305 H305 117.7 . . ?
C307 C306 C303 116.3(12) . . ?
C311 C306 C303 127.5(12) . . ?
C311 C306 C307 116.2(14) . . ?
C306 C307 H307 117.6 . . ?
C306 C307 C308 124.7(16) . . ?
C308 C307 H307 117.6 . . ?
C307 C308 H308 120.9 . . ?
C307 C308 C309 118.2(16) . . ?
C309 C308 H308 120.9 . . ?
C308 C309 C310 119.5(14) . . ?
C308 C309 C312 127.4(15) . . ?
C310 C309 C312 113.1(14) . . ?
C309 C310 H310 120.0 . . ?
C309 C310 C311 119.9(16) . . ?
C311 C310 H310 120.0 . . ?
C306 C311 C310 121.5(16) . . ?
C306 C311 H311 119.2 . . ?
C310 C311 H311 119.2 . . ?
N302 C312 C309 115.4(14) . . ?
N302 C312 H31A 108.4 . . ?
N302 C312 H31B 108.4 . . ?
C309 C312 H31A 108.4 . . ?
C309 C312 H31B 108.4 . . ?
H31A C312 H31B 107.5 . . ?
N302 C313 H31C 109.9 . . ?
N302 C313 H31D 109.9 . . ?
N302 C313 C314 108.9(14) . . ?
H31C C313 H31D 108.3 . . ?
C314 C313 H31C 109.9 . . ?
C314 C313 H31D 109.9 . . ?
C313 C314 H31E 110.3 . . ?
C313 C314 H31F 110.3 . . ?
C313 C314 C315 107.2(10) . . ?
H31E C314 H31F 108.5 . . ?
C315 C314 H31E 110.3 . . ?
C315 C314 H31F 110.3 . . ?
C316 C315 C314 124.2(17) . . ?
C316 C315 C320 118.9(14) . . ?
C320 C315 C314 116.9(17) . . ?
C315 C316 H316 120.4 . . ?
C317 C316 C315 119.3(17) . . ?
C317 C316 H316 120.4 . . ?
C316 C317 H317 119.7 . . ?
C316 C317 C318 120.7(18) . . ?
C318 C317 H317 119.7 . . ?
C317 C318 O301 115.2(14) . . ?
C319 C318 O301 122.0(15) . . ?
C319 C318 C317 122.9(17) . . ?
C318 C319 H319 119.7 . . ?
C318 C319 C320 120.5(18) . . ?
C320 C319 H319 119.7 . . ?
C315 C320 H320 121.1 . . ?
C319 C320 C315 117.7(16) . . ?
C319 C320 H320 121.1 . . ?
O301 C321 C322 110.3(18) . . ?
O302 C321 O301 124(2) . . ?
O302 C321 C322 125(2) . . ?
C321 C322 H32A 109.8 . . ?
C321 C322 H32B 109.8 . . ?
H32A C322 H32B 108.3 . . ?
C323 C322 C321 109.2(18) . . ?
C323 C322 H32A 109.8 . . ?
C323 C322 H32B 109.8 . . ?
C322 C323 H32C 111.5 . . ?
C322 C323 H32D 111.5 . . ?
C322 C323 C324 101.4(13) . . ?
H32C C323 H32D 109.3 . . ?
C324 C323 H32C 111.5 . . ?
C324 C323 H32D 111.5 . . ?
C325 C324 C323 171(4) . . ?
C324 C325 H325 180.0 . . ?
O3C Ni1C O7C 173.9(6) . . ?
O3C Ni1C O8C 107.5(5) . . ?
O4C Ni1C O3C 79.1(5) . . ?
O4C Ni1C O2C 90.0(7) . . ?
O4C Ni1C O7C 95.3(5) . . ?
O4C Ni1C O8C 172.9(6) . . ?
O2C Ni1C O3C 91.3(7) . . ?
O2C Ni1C O7C 91.0(7) . . ?
O2C Ni1C O8C 87.1(7) . . ?
O5C Ni1C O3C 88.1(6) . . ?
O5C Ni1C O4C 89.0(6) . . ?
O5C Ni1C O2C 178.9(6) . . ?
O5C Ni1C O7C 89.5(6) . . ?
O5C Ni1C O8C 93.9(6) . . ?
O7C Ni1C O8C 78.3(5) . . ?
O10C Ni2C N301 92.9(6) . . ?
O10C Ni2C O7C 90.9(5) . . ?
O10C Ni2C O8C 87.7(6) . . ?
O11C Ni2C N301 93.1(6) . . ?
O11C Ni2C O10C 80.3(5) . . ?
O11C Ni2C O6C 95.1(6) . . ?
O11C Ni2C O7C 170.1(5) . . ?
O11C Ni2C O8C 96.4(6) . . ?
O6C Ni2C N301 88.7(6) . . ?
O6C Ni2C O10C 175.3(6) . . ?
O6C Ni2C O7C 93.4(6) . . ?
O6C Ni2C O8C 91.5(6) . . ?
O7C Ni2C N301 92.1(5) . . ?
O8C Ni2C N301 170.4(5) . . ?
O8C Ni2C O7C 78.4(5) . . ?
O10C Ni3C O11C 80.2(5) . . ?
O10C Ni3C O14C 173.4(6) . . ?
O10C Ni3C O15C 107.1(5) . . ?
O9C Ni3C O10C 88.7(6) . . ?
O9C Ni3C O11C 90.2(7) . . ?
O9C Ni3C O14C 88.8(7) . . ?
O9C Ni3C O15C 88.6(7) . . ?
O12C Ni3C O10C 92.0(7) . . ?
O12C Ni3C O11C 88.3(7) . . ?
O12C Ni3C O9C 178.2(9) . . ?
O12C Ni3C O14C 90.3(7) . . ?
O12C Ni3C O15C 92.8(6) . . ?
O14C Ni3C O11C 93.7(5) . . ?
O14C Ni3C O15C 79.0(5) . . ?
O15C Ni3C O11C 172.6(6) . . ?
O17C Ni4C N201 87.7(6) . . ?
O17C Ni4C O18C 80.1(6) . . ?
O17C Ni4C O13C 176.6(6) . . ?
O17C Ni4C O14C 87.9(6) . . ?
O18C Ni4C N201 95.0(7) . . ?
O18C Ni4C O14C 165.0(6) . . ?
O13C Ni4C N201 91.0(7) . . ?
O13C Ni4C O18C 96.9(6) . . ?
O13C Ni4C O14C 95.4(7) . . ?
O14C Ni4C N201 93.3(6) . . ?
O15C Ni4C N201 171.9(6) . . ?
O15C Ni4C O17C 92.9(6) . . ?
O15C Ni4C O18C 93.0(6) . . ?
O15C Ni4C O13C 88.8(6) . . ?
O15C Ni4C O14C 78.6(5) . . ?
O17C Ni5C O18C 80.6(6) . . ?
O17C Ni5C O1C 106.4(6) . 2_666 ?
O17C Ni5C O21C 174.9(6) . . ?
O18C Ni5C O1C 172.7(6) . 2_666 ?
O18C Ni5C O21C 94.4(6) . . ?
O1C Ni5C O21C 78.6(5) 2_666 . ?
O16C Ni5C O17C 91.0(7) . . ?
O16C Ni5C O18C 90.2(7) . . ?
O16C Ni5C O1C 87.6(6) . 2_666 ?
O16C Ni5C O21C 88.1(7) . . ?
O19C Ni5C O17C 90.4(6) . . ?
O19C Ni5C O18C 89.1(6) . . ?
O19C Ni5C O1C 92.9(6) . 2_666 ?
O19C Ni5C O16C 178.3(9) . . ?
O19C Ni5C O21C 90.4(6) . . ?
O3C Ni6C N101 91.1(6) 2_666 . ?
O3C Ni6C O4C 78.8(5) 2_666 2_666 ?
O3C Ni6C O1C 89.1(6) 2_666 2_666 ?
O3C Ni6C O20C 178.9(6) 2_666 . ?
O3C Ni6C O21C 88.3(6) 2_666 . ?
O4C Ni6C N101 93.8(6) 2_666 . ?
O4C Ni6C O1C 92.9(6) 2_666 2_666 ?
O1C Ni6C N101 173.2(6) 2_666 . ?
O20C Ni6C N101 88.8(6) . . ?
O20C Ni6C O4C 100.1(6) . 2_666 ?
O20C Ni6C O1C 91.1(6) . 2_666 ?
O21C Ni6C N101 94.7(6) . . ?
O21C Ni6C O4C 164.7(6) . 2_666 ?
O21C Ni6C O1C 78.5(6) . 2_666 ?
O21C Ni6C O20C 92.8(6) . . ?
Ni6C O3C Ni1C 98.3(6) 2_666 . ?
C3C O3C Ni1C 128.9(10) . . ?
C3C O3C Ni6C 132.4(11) . 2_666 ?
C3C N1C C7C 116.2(14) . . ?
O3C C3C N1C 115.2(14) . . ?
O3C C3C C4C 123.5(15) . . ?
N1C C3C C4C 121.3(14) . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.1(16) . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C H5C 118.9 . . ?
C4C C5C C6C 122.1(17) . . ?
C6C C5C H5C 118.9 . . ?
C5C C6C H6C 123.4 . . ?
C5C C6C C7C 113.3(15) . . ?
C7C C6C H6C 123.4 . . ?
N1C C7C Cl1C 113.7(13) . . ?
N1C C7C C6C 126.6(15) . . ?
C6C C7C Cl1C 119.6(15) . . ?
Ni1C O4C Ni6C 97.5(5) . 2_666 ?
C8C O4C Ni1C 130.1(10) . . ?
C8C O4C Ni6C 130.5(10) . 2_666 ?
C8C N2C C12C 117.8(14) . . ?
O4C C8C C9C 121.7(14) . . ?
N2C C8C O4C 116.2(13) . . ?
N2C C8C C9C 122.0(13) . . ?
C8C C9C H9C 121.1 . . ?
C10C C9C C8C 117.8(15) . . ?
C10C C9C H9C 121.1 . . ?
C9C C10C H10C 119.1 . . ?
C9C C10C C11C 121.7(16) . . ?
C11C C10C H10C 119.1 . . ?
C10C C11C H11G 121.2 . . ?
C12C C11C C10C 117.5(15) . . ?
C12C C11C H11G 121.2 . . ?
N2C C12C Cl2C 113.5(12) . . ?
C11C C12C Cl2C 123.6(13) . . ?
C11C C12C N2C 122.9(14) . . ?
Ni3C O10C Ni2C 96.7(5) . . ?
C17C O10C Ni2C 127.0(11) . . ?
C17C O10C Ni3C 133.3(10) . . ?
C17C N3C C21C 117.1(15) . . ?
O10C C17C N3C 116.8(15) . . ?
O10C C17C C18C 122.8(15) . . ?
N3C C17C C18C 120.4(14) . . ?
C17C C18C H18C 120.2 . . ?
C17C C18C C19C 119.7(17) . . ?
C19C C18C H18C 120.2 . . ?
C18C C19C H19C 119.1 . . ?
C20C C19C C18C 121.9(18) . . ?
C20C C19C H19C 119.1 . . ?
C19C C20C H20C 123.1 . . ?
C19C C20C C21C 113.8(16) . . ?
C21C C20C H20C 123.1 . . ?
N3C C21C Cl3C 113.0(14) . . ?
N3C C21C C20C 126.1(15) . . ?
C20C C21C Cl3C 120.9(15) . . ?
Ni2C O11C Ni3C 96.4(5) . . ?
C22C O11C Ni2C 134.8(10) . . ?
C22C O11C Ni3C 127.3(10) . . ?
C22C N4C C26C 118.6(14) . . ?
O11C C22C C23C 121.4(13) . . ?
N4C C22C O11C 118.7(13) . . ?
N4C C22C C23C 119.5(13) . . ?
C22C C23C H23C 120.5 . . ?
C24C C23C C22C 118.9(14) . . ?
C24C C23C H23C 120.5 . . ?
C23C C24C H24C 118.4 . . ?
C23C C24C C25C 123.1(16) . . ?
C25C C24C H24C 118.4 . . ?
C24C C25C H25C 122.8 . . ?
C26C C25C C24C 114.4(15) . . ?
C26C C25C H25C 122.8 . . ?
N4C C26C Cl4C 112.7(13) . . ?
C25C C26C Cl4C 122.0(13) . . ?
C25C C26C N4C 125.2(14) . . ?
Ni5C O17C Ni4C 96.3(6) . . ?
C31C O17C Ni4C 128.7(11) . . ?
C31C O17C Ni5C 133.9(11) . . ?
C31C N5C C35C 116.3(16) . . ?
O17C C31C N5C 117.8(17) . . ?
O17C C31C C32C 121.6(17) . . ?
N5C C31C C32C 120.6(15) . . ?
C31C C32C H32E 120.0 . . ?
C31C C32C C33C 119.9(18) . . ?
C33C C32C H32E 120.0 . . ?
C32C C33C H33C 118.8 . . ?
C32C C33C C34C 122.3(19) . . ?
C34C C33C H33C 118.8 . . ?
C33C C34C H34C 123.9 . . ?
C35C C34C C33C 112.1(17) . . ?
C35C C34C H34C 123.9 . . ?
N5C C35C Cl5C 114.2(16) . . ?
N5C C35C C34C 127.7(17) . . ?
C34C C35C Cl5C 118.0(17) . . ?
Ni5C O18C Ni4C 95.6(6) . . ?
C36C O18C Ni4C 130.2(10) . . ?
C36C O18C Ni5C 130.4(11) . . ?
C36C N6C C40C 117.7(14) . . ?
O18C C36C N6C 116.9(14) . . ?
O18C C36C C37C 123.8(15) . . ?
N6C C36C C37C 119.3(14) . . ?
C36C C37C H37C 119.6 . . ?
C38C C37C C36C 120.9(16) . . ?
C38C C37C H37C 119.6 . . ?
C37C C38C H38C 119.4 . . ?
C37C C38C C39C 121.2(17) . . ?
C39C C38C H38C 119.4 . . ?
C38C C39C H39C 122.4 . . ?
C40C C39C C38C 115.3(16) . . ?
C40C C39C H39C 122.4 . . ?
N6C C40C Cl6C 110.6(13) . . ?
C39C C40C Cl6C 123.8(15) . . ?
C39C C40C N6C 125.6(15) . . ?
Ni5C O1C Ni6C 96.7(6) 2_666 2_666 ?
C1C O1C Ni5C 132.2(15) . 2_666 ?
C1C O1C Ni6C 124.4(10) . 2_666 ?
C1C O2C Ni1C 129.1(13) . . ?
O1C C1C C2C 114.3(13) . . ?
O2C C1C O1C 128.4(16) . . ?
O2C C1C C2C 117.2(14) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C13C O5C Ni1C 129.3(11) . . ?
C13C O6C Ni2C 127.8(12) . . ?
O5C C13C C14C 114.7(14) . . ?
O6C C13C O5C 124.9(15) . . ?
O6C C13C C14C 120.2(14) . . ?
C13C C14C H14A 109.5 . . ?
C13C C14C H14B 109.5 . . ?
C13C C14C H14C 109.5 . . ?
H14A C14C H14B 109.5 . . ?
H14A C14C H14C 109.5 . . ?
H14B C14C H14C 109.5 . . ?
Ni1C O7C Ni2C 97.1(6) . . ?
Ni1C O7C H7CA 112.3 . . ?
Ni1C O7C H7CB 112.3 . . ?
Ni2C O7C H7CA 112.3 . . ?
Ni2C O7C H7CB 112.3 . . ?
H7CA O7C H7CB 109.9 . . ?
Ni2C O8C Ni1C 97.1(5) . . ?
C15C O8C Ni1C 133.2(12) . . ?
C15C O8C Ni2C 122.5(10) . . ?
C15C O9C Ni3C 130.0(13) . . ?
O8C C15C C16C 115.3(13) . . ?
O9C C15C O8C 127.3(15) . . ?
O9C C15C C16C 116.7(13) . . ?
C15C C16C H16A 109.5 . . ?
C15C C16C H16B 109.5 . . ?
C15C C16C H16C 109.5 . . ?
H16A C16C H16B 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
C27C O12C Ni3C 129.1(11) . . ?
C27C O13C Ni4C 127.3(14) . . ?
O12C C27C C28C 112.0(14) . . ?
O13C C27C O12C 125.3(16) . . ?
O13C C27C C28C 122.7(16) . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
Ni3C O14C Ni4C 96.6(6) . . ?
Ni3C O14C H14D 112.4 . . ?
Ni3C O14C H14E 112.4 . . ?
Ni4C O14C H14D 112.4 . . ?
Ni4C O14C H14E 112.4 . . ?
H14D O14C H14E 110.0 . . ?
Ni4C O15C Ni3C 97.2(5) . . ?
C29C O15C Ni3C 128.4(14) . . ?
C29C O15C Ni4C 124.8(9) . . ?
C29C O16C Ni5C 132.3(11) . . ?
O15C C29C C30C 115.3(13) . . ?
O16C C29C O15C 125.2(14) . . ?
O16C C29C C30C 119.1(14) . . ?
C29C C30C H30C 109.5 . . ?
C29C C30C H30D 109.5 . . ?
C29C C30C H30E 109.5 . . ?
H30C C30C H30D 109.5 . . ?
H30C C30C H30E 109.5 . . ?
H30D C30C H30E 109.5 . . ?
C41C O19C Ni5C 130.2(10) . . ?
C41C O20C Ni6C 130.5(12) . . ?
O19C C41C C42C 112.7(13) . . ?
O20C C41C O19C 122.9(15) . . ?
O20C C41C C42C 124.4(15) . . ?
C41C C42C H42A 109.5 . . ?
C41C C42C H42B 109.5 . . ?
C41C C42C H42C 109.5 . . ?
H42A C42C H42B 109.5 . . ?
H42A C42C H42C 109.5 . . ?
H42B C42C H42C 109.5 . . ?
Ni5C O21C H21G 112.2 . . ?
Ni5C O21C H21H 112.2 . . ?
Ni6C O21C Ni5C 97.7(7) . . ?
Ni6C O21C H21G 112.2 . . ?
Ni6C O21C H21H 112.2 . . ?
H21G O21C H21H 109.8 . . ?
C421 O401 C418 118.2(16) . . ?
C405 N401 C401 120.2(19) . . ?
H40J N402 H40K 107.4 . . ?
C412 N402 H40J 108.3 . . ?
C412 N402 H40K 108.3 . . ?
C412 N402 C413 116(2) . . ?
C413 N402 H40J 108.3 . . ?
C413 N402 H40K 108.3 . . ?
N401 C401 H401 121.2 . . ?
C402 C401 N401 117.5(19) . . ?
C402 C401 H401 121.2 . . ?
C401 C402 H402 116.6 . . ?
C401 C402 C403 127(2) . . ?
C403 C402 H402 116.6 . . ?
C402 C403 C404 112.7(16) . . ?
C402 C403 C406 121.2(16) . . ?
C404 C403 C406 126.1(16) . . ?
C403 C404 H404 120.0 . . ?
C405 C404 C403 120(2) . . ?
C405 C404 H404 120.0 . . ?
N401 C405 C404 123(2) . . ?
N401 C405 H405 118.6 . . ?
C404 C405 H405 118.6 . . ?
C407 C406 C403 116.0(16) . . ?
C407 C406 C411 115.3(17) . . ?
C411 C406 C403 128.7(17) . . ?
C406 C407 H407 117.6 . . ?
C406 C407 C408 125(2) . . ?
C408 C407 H407 117.6 . . ?
C407 C408 H408 120.8 . . ?
C407 C408 C409 118.3(19) . . ?
C409 C408 H408 120.8 . . ?
C408 C409 C412 125(2) . . ?
C410 C409 C408 120.5(17) . . ?
C410 C409 C412 114.2(19) . . ?
C409 C410 H410 121.2 . . ?
C409 C410 C411 117.6(19) . . ?
C411 C410 H410 121.2 . . ?
C406 C411 C410 123(2) . . ?
C406 C411 H411 118.3 . . ?
C410 C411 H411 118.3 . . ?
N402 C412 C409 111.8(15) . . ?
N402 C412 H41A 109.2 . . ?
N402 C412 H41B 109.2 . . ?
C409 C412 H41A 109.2 . . ?
C409 C412 H41B 109.2 . . ?
H41A C412 H41B 107.9 . . ?
N402 C413 H41C 110.3 . . ?
N402 C413 H41D 110.3 . . ?
N402 C413 C414 107.2(18) . . ?
H41C C413 H41D 108.5 . . ?
C414 C413 H41C 110.3 . . ?
C414 C413 H41D 110.3 . . ?
C413 C414 H41E 108.7 . . ?
C413 C414 H41F 108.7 . . ?
C413 C414 C415 114.4(14) . . ?
H41E C414 H41F 107.6 . . ?
C415 C414 H41E 108.7 . . ?
C415 C414 H41F 108.7 . . ?
C416 C415 C414 122.0(19) . . ?
C416 C415 C420 119.8(16) . . ?
C420 C415 C414 118.2(19) . . ?
C415 C416 H416 120.6 . . ?
C417 C416 C415 118.8(19) . . ?
C417 C416 H416 120.6 . . ?
C416 C417 H417 119.8 . . ?
C416 C417 C418 120(2) . . ?
C418 C417 H417 119.8 . . ?
C417 C418 O401 113.4(18) . . ?
C419 C418 O401 123.7(19) . . ?
C419 C418 C417 123(2) . . ?
C418 C419 H419 119.1 . . ?
C418 C419 C420 122(2) . . ?
C420 C419 H419 119.1 . . ?
C415 C420 H420 121.8 . . ?
C419 C420 C415 116.4(19) . . ?
C419 C420 H420 121.8 . . ?
O401 C421 C422 112(2) . . ?
O402 C421 O401 117(2) . . ?
O402 C421 C422 131(3) . . ?
C421 C422 H42G 110.7 . . ?
C421 C422 H42H 110.7 . . ?
H42G C422 H42H 108.8 . . ?
C423 C422 C421 105(2) . . ?
C423 C422 H42G 110.7 . . ?
C423 C422 H42H 110.7 . . ?
C422 C423 H42I 111.4 . . ?
C422 C423 H42J 111.4 . . ?
C422 C423 C424 101.9(13) . . ?
H42I C423 H42J 109.2 . . ?
C424 C423 H42I 111.4 . . ?
C424 C423 H42J 111.4 . . ?
C425 C424 C423 165(5) . . ?
C424 C425 H425 180.0 . . ?
C521 O501 C518 125.9(19) . . ?
C501 N501 Ni2D 120.2(15) . . ?
C505 N501 C501 118.5(17) . . ?
C505 N501 Ni2D 120.4(14) . . ?
H50J N502 H50K 107.2 . . ?
C512 N502 H50J 107.9 . . ?
C512 N502 H50K 107.9 . . ?
C512 N502 C513 117(2) . . ?
C513 N502 H50J 107.9 . . ?
C513 N502 H50K 107.9 . . ?
N501 C501 H501 119.9 . . ?
N501 C501 C502 120(2) . . ?
C502 C501 H501 119.9 . . ?
C501 C502 H502 118.0 . . ?
C501 C502 C503 124(2) . . ?
C503 C502 H502 118.0 . . ?
C502 C503 C504 113.3(16) . . ?
C502 C503 C506 125.4(15) . . ?
C504 C503 C506 121.3(15) . . ?
C503 C504 H504 119.4 . . ?
C505 C504 C503 121(2) . . ?
C505 C504 H504 119.4 . . ?
N501 C505 C504 123(2) . . ?
N501 C505 H505 118.6 . . ?
C504 C505 H505 118.6 . . ?
C507 C506 C503 119.9(15) . . ?
C507 C506 C511 114.2(15) . . ?
C511 C506 C503 125.9(15) . . ?
C506 C507 H507 117.4 . . ?
C506 C507 C508 125.2(19) . . ?
C508 C507 H507 117.4 . . ?
C507 C508 H508 119.9 . . ?
C507 C508 C509 120.2(18) . . ?
C509 C508 H508 119.9 . . ?
C508 C509 C510 117.9(15) . . ?
C508 C509 C512 126.0(18) . . ?
C510 C509 C512 116.2(17) . . ?
C509 C510 H510 120.7 . . ?
C509 C510 C511 118.7(18) . . ?
C511 C510 H510 120.7 . . ?
C506 C511 C510 123.9(19) . . ?
C506 C511 H511 118.1 . . ?
C510 C511 H511 118.1 . . ?
N502 C512 C509 122.5(17) . . ?
N502 C512 H51A 106.7 . . ?
N502 C512 H51B 106.7 . . ?
C509 C512 H51A 106.7 . . ?
C509 C512 H51B 106.7 . . ?
H51A C512 H51B 106.6 . . ?
N502 C513 H51C 109.8 . . ?
N502 C513 H51D 109.8 . . ?
N502 C513 C514 109.4(18) . . ?
H51C C513 H51D 108.3 . . ?
C514 C513 H51C 109.8 . . ?
C514 C513 H51D 109.8 . . ?
C513 C514 H51E 109.5 . . ?
C513 C514 H51F 109.5 . . ?
C513 C514 C515 110.9(14) . . ?
H51E C514 H51F 108.0 . . ?
C515 C514 H51E 109.5 . . ?
C515 C514 H51F 109.5 . . ?
C516 C515 C514 124(2) . . ?
C516 C515 C520 118.9(16) . . ?
C520 C515 C514 117.2(18) . . ?
C515 C516 H516 120.4 . . ?
C517 C516 C515 119.2(19) . . ?
C517 C516 H516 120.4 . . ?
C516 C517 H517 119.6 . . ?
C516 C517 C518 121(2) . . ?
C518 C517 H517 119.6 . . ?
C517 C518 O501 115.7(18) . . ?
C519 C518 O501 121.8(18) . . ?
C519 C518 C517 122.5(19) . . ?
C518 C519 H519 119.4 . . ?
C518 C519 C520 121(2) . . ?
C520 C519 H519 119.4 . . ?
C515 C520 H520 121.3 . . ?
C519 C520 C515 117.4(19) . . ?
C519 C520 H520 121.3 . . ?
O501 C521 C522 109(2) . . ?
O502 C521 O501 121(3) . . ?
O502 C521 C522 130(3) . . ?
C521 C522 H52A 110.4 . . ?
C521 C522 H52B 110.4 . . ?
H52A C522 H52B 108.6 . . ?
C523 C522 C521 106(2) . . ?
C523 C522 H52A 110.4 . . ?
C523 C522 H52B 110.4 . . ?
C522 C523 H52C 111.7 . . ?
C522 C523 H52D 111.7 . . ?
C522 C523 C524 100.6(12) . . ?
H52C C523 H52D 109.4 . . ?
C524 C523 H52C 111.7 . . ?
C524 C523 H52D 111.7 . . ?
C525 C524 C523 176(5) . . ?
C524 C525 H525 180.0 . . ?
C621 O601 C618 123.0(15) . . ?
C601 N601 Ni4D 118.8(14) . . ?
C605 N601 C601 118.3(17) . . ?
C605 N601 Ni4D 118.8(14) . . ?
H60J N602 H60K 107.8 . . ?
C612 N602 H60J 109.1 . . ?
C612 N602 H60K 109.1 . . ?
C612 N602 C613 112.5(18) . . ?
C613 N602 H60J 109.1 . . ?
C613 N602 H60K 109.1 . . ?
N601 C601 H601 119.1 . . ?
N601 C601 C602 122(2) . . ?
C602 C601 H601 119.1 . . ?
C601 C602 H602 118.5 . . ?
C601 C602 C603 123(2) . . ?
C603 C602 H602 118.5 . . ?
C602 C603 C604 113.3(15) . . ?
C602 C603 C606 126.0(15) . . ?
C606 C603 C604 120.7(14) . . ?
C603 C604 H604 119.0 . . ?
C605 C604 C603 122.0(18) . . ?
C605 C604 H604 119.0 . . ?
N601 C605 C604 121.5(18) . . ?
N601 C605 H605 119.3 . . ?
C604 C605 H605 119.3 . . ?
C607 C606 C603 118.1(15) . . ?
C607 C606 C611 116.3(16) . . ?
C611 C606 C603 125.6(16) . . ?
C606 C607 H607 118.3 . . ?
C606 C607 C608 123.4(19) . . ?
C608 C607 H607 118.3 . . ?
C607 C608 H608 120.1 . . ?
C607 C608 C609 119.9(18) . . ?
C609 C608 H608 120.1 . . ?
C608 C609 C612 123.5(18) . . ?
C610 C609 C608 119.2(15) . . ?
C610 C609 C612 117.3(17) . . ?
C609 C610 H610 120.7 . . ?
C609 C610 C611 118.5(17) . . ?
C611 C610 H610 120.7 . . ?
C606 C611 C610 122.7(17) . . ?
C606 C611 H611 118.7 . . ?
C610 C611 H611 118.7 . . ?
N602 C612 C609 119.2(14) . . ?
N602 C612 H61A 107.5 . . ?
N602 C612 H61B 107.5 . . ?
C609 C612 H61A 107.5 . . ?
C609 C612 H61B 107.5 . . ?
H61A C612 H61B 107.0 . . ?
N602 C613 H61C 109.4 . . ?
N602 C613 H61D 109.4 . . ?
N602 C613 C614 111.1(18) . . ?
H61C C613 H61D 108.0 . . ?
C614 C613 H61C 109.4 . . ?
C614 C613 H61D 109.4 . . ?
C613 C614 H61E 109.8 . . ?
C613 C614 H61F 109.8 . . ?
C613 C614 C615 109.5(14) . . ?
H61E C614 H61F 108.2 . . ?
C615 C614 H61E 109.8 . . ?
C615 C614 H61F 109.8 . . ?
C616 C615 C614 121.6(19) . . ?
C616 C615 C620 119.0(16) . . ?
C620 C615 C614 119.4(19) . . ?
C615 C616 H616 121.2 . . ?
C617 C616 C615 117.6(19) . . ?
C617 C616 H616 121.2 . . ?
C616 C617 H617 118.5 . . ?
C616 C617 C618 123(2) . . ?
C618 C617 H617 118.5 . . ?
C617 C618 O601 115.3(17) . . ?
C619 C618 O601 122.5(18) . . ?
C619 C618 C617 122.1(19) . . ?
C618 C619 H619 120.1 . . ?
C618 C619 C620 120(2) . . ?
C620 C619 H619 120.1 . . ?
C615 C620 H620 120.7 . . ?
C619 C620 C615 118.7(19) . . ?
C619 C620 H620 120.7 . . ?
O601 C621 C622 112(2) . . ?
O602 C621 O601 123(2) . . ?
O602 C621 C622 126(2) . . ?
C621 C622 H62A 110.6 . . ?
C621 C622 H62B 110.6 . . ?
H62A C622 H62B 108.7 . . ?
C623 C622 C621 105.9(19) . . ?
C623 C622 H62A 110.6 . . ?
C623 C622 H62B 110.6 . . ?
C622 C623 H62C 111.6 . . ?
C622 C623 H62D 111.6 . . ?
C622 C623 C624 100.6(13) . . ?
H62C C623 H62D 109.4 . . ?
C624 C623 H62C 111.6 . . ?
C624 C623 H62D 111.6 . . ?
C625 C624 C623 167(4) . . ?
C624 C625 H625 180.0 . . ?
O18D Ni1D O3D 94.8(7) 2_666 . ?
O18D Ni1D O6D 173.4(9) 2_666 . ?
O19D Ni1D O3D 172.8(8) 2_666 . ?
O19D Ni1D O6D 107.6(7) 2_666 . ?
O1D Ni1D O3D 88.3(9) . . ?
O1D Ni1D O6D 92.0(9) . . ?
O3D Ni1D O6D 78.8(7) . . ?
O21D Ni1D O1D 178.7(14) 2_666 . ?
O21D Ni1D O3D 92.8(11) 2_666 . ?
O21D Ni1D O6D 87.6(10) 2_666 . ?
N501 Ni2D O4D 92.0(9) . . ?
O5D Ni2D N501 92.7(9) . . ?
O5D Ni2D O4D 80.8(7) . . ?
O2D Ni2D N501 90.0(9) . . ?
O2D Ni2D O4D 94.7(8) . . ?
O2D Ni2D O5D 174.8(9) . . ?
O2D Ni2D O6D 91.8(10) . . ?
O3D Ni2D N501 94.0(8) . . ?
O3D Ni2D O4D 171.2(8) . . ?
O3D Ni2D O5D 92.5(8) . . ?
O3D Ni2D O2D 91.7(9) . . ?
O3D Ni2D O6D 79.5(7) . . ?
O6D Ni2D N501 173.3(9) . . ?
O6D Ni2D O4D 94.3(9) . . ?
O6D Ni2D O5D 86.0(9) . . ?
O5D Ni3D O4D 80.8(7) . . ?
O7D Ni3D O4D 90.0(11) . . ?
O7D Ni3D O5D 89.2(9) . . ?
O7D Ni3D O10D 89.7(10) . . ?
O7D Ni3D O13D 87.7(9) . . ?
O8D Ni3D O4D 90.3(10) . . ?
O8D Ni3D O5D 90.5(9) . . ?
O8D Ni3D O7D 179.5(15) . . ?
O8D Ni3D O10D 90.7(9) . . ?
O8D Ni3D O13D 92.1(8) . . ?
O10D Ni3D O4D 92.9(7) . . ?
O10D Ni3D O5D 173.6(7) . . ?
O13D Ni3D O4D 172.0(8) . . ?
O13D Ni3D O5D 106.9(7) . . ?
O13D Ni3D O10D 79.4(7) . . ?
O11D Ni4D N601 94.1(8) . . ?
O12D Ni4D N601 89.9(8) . . ?
O12D Ni4D O11D 81.1(6) . . ?
O9D Ni4D N601 89.9(8) . . ?
O9D Ni4D O11D 97.0(8) . . ?
O9D Ni4D O12D 178.0(8) . . ?
O9D Ni4D O13D 90.3(8) . . ?
O10D Ni4D N601 94.3(8) . . ?
O10D Ni4D O11D 167.8(8) . . ?
O10D Ni4D O12D 90.0(8) . . ?
O10D Ni4D O9D 91.9(9) . . ?
O10D Ni4D O13D 79.0(7) . . ?
O13D Ni4D N601 173.3(8) . . ?
O13D Ni4D O11D 92.6(7) . . ?
O13D Ni4D O12D 90.0(8) . . ?
O11D Ni5D O12D 81.6(7) . . ?
O14D Ni5D O11D 90.1(9) . . ?
O14D Ni5D O12D 89.2(9) . . ?
O14D Ni5D O15D 178.9(10) . . ?
O14D Ni5D O17D 89.2(10) . . ?
O14D Ni5D O20D 89.1(8) . . ?
O15D Ni5D O11D 91.0(8) . . ?
O15D Ni5D O12D 90.9(8) . . ?
O15D Ni5D O17D 90.8(9) . . ?
O15D Ni5D O20D 89.9(8) . . ?
O17D Ni5D O11D 93.3(7) . . ?
O17D Ni5D O12D 174.7(6) . . ?
O17D Ni5D O20D 78.8(7) . . ?
O20D Ni5D O11D 172.1(7) . . ?
O20D Ni5D O12D 106.3(6) . . ?
O18D Ni6D O20D 95.4(8) . . ?
O19D Ni6D O18D 78.3(9) . . ?
O19D Ni6D O20D 91.4(9) . . ?
O16D Ni6D O18D 99.1(9) . . ?
O16D Ni6D O19D 177.4(8) . . ?
O16D Ni6D O17D 92.4(8) . . ?
O16D Ni6D O20D 89.1(8) . . ?
O17D Ni6D O18D 166.7(8) . . ?
O17D Ni6D O19D 90.2(8) . . ?
O17D Ni6D O20D 78.2(7) . . ?
Ni3D O4D Ni2D 96.3(7) . . ?
C3D O4D Ni2D 132.0(12) . . ?
C3D O4D Ni3D 128.4(13) . . ?
C3D N1D C7D 118.8(16) . . ?
O4D C3D C4D 123.8(17) . . ?
N1D C3D O4D 116.2(16) . . ?
N1D C3D C4D 119.9(15) . . ?
C3D C4D H4DA 120.4 . . ?
C5D C4D C3D 119.2(17) . . ?
C5D C4D H4DA 120.4 . . ?
C4D C5D H5DA 119.3 . . ?
C4D C5D C6D 121.4(19) . . ?
C6D C5D H5DA 119.3 . . ?
C5D C6D H6D 121.6 . . ?
C7D C6D C5D 116.7(17) . . ?
C7D C6D H6D 121.6 . . ?
N1D C7D Cl1D 112.5(15) . . ?
C6D C7D Cl1D 123.9(16) . . ?
C6D C7D N1D 123.6(17) . . ?
Ni2D O5D Ni3D 96.8(7) . . ?
C8D O5D Ni2D 130.7(14) . . ?
C8D O5D Ni3D 130.9(12) . . ?
C8D N2D C12D 115.9(17) . . ?
O5D C8D N2D 114.9(17) . . ?
O5D C8D C9D 123.7(18) . . ?
N2D C8D C9D 121.4(17) . . ?
C8D C9D H9DA 120.1 . . ?
C8D C9D C10D 119.9(19) . . ?
C10D C9D H9DA 120.1 . . ?
C9D C10D H10M 120.0 . . ?
C11D C10D C9D 120(2) . . ?
C11D C10D H10M 120.0 . . ?
C10D C11D H11H 122.3 . . ?
C10D C11D C12D 115.4(18) . . ?
C12D C11D H11H 122.3 . . ?
N2D C12D Cl2D 113.9(16) . . ?
N2D C12D C11D 125.8(17) . . ?
C11D C12D Cl2D 120.2(18) . . ?
Ni5D O11D Ni4D 95.6(6) . . ?
C17D O11D Ni4D 129.9(11) . . ?
C17D O11D Ni5D 131.1(12) . . ?
C17D N3D C21D 117.1(15) . . ?
O11D C17D N3D 116.3(15) . . ?
O11D C17D C18D 122.7(16) . . ?
N3D C17D C18D 120.7(14) . . ?
C17D C18D H18K 120.1 . . ?
C17D C18D C19D 119.9(16) . . ?
C19D C18D H18K 120.1 . . ?
C18D C19D H19K 119.4 . . ?
C20D C19D C18D 121.2(17) . . ?
C20D C19D H19K 119.4 . . ?
C19D C20D H20M 121.6 . . ?
C21D C20D C19D 116.7(17) . . ?
C21D C20D H20M 121.6 . . ?
N3D C21D Cl3D 108.5(13) . . ?
C20D C21D Cl3D 127.2(15) . . ?
C20D C21D N3D 124.3(16) . . ?
Ni4D O12D Ni5D 95.9(7) . . ?
C22D O12D Ni4D 127.7(14) . . ?
C22D O12D Ni5D 132.5(12) . . ?
C22D N4D C26D 115.9(17) . . ?
O12D C22D N4D 115.4(17) . . ?
O12D C22D C23D 123.6(18) . . ?
N4D C22D C23D 121.0(16) . . ?
C22D C23D H23K 119.7 . . ?
C22D C23D C24D 120.5(19) . . ?
C24D C23D H23K 119.7 . . ?
C23D C24D H24K 119.4 . . ?
C23D C24D C25D 121.2(19) . . ?
C25D C24D H24K 119.4 . . ?
C24D C25D H25K 123.0 . . ?
C26D C25D C24D 113.9(18) . . ?
C26D C25D H25K 123.0 . . ?
N4D C26D Cl4D 112.2(16) . . ?
N4D C26D C25D 126.9(17) . . ?
C25D C26D Cl4D 120.7(17) . . ?
Ni1D O18D Ni6D 97.0(7) 2_666 . ?
C31D O18D Ni6D 133.0(14) . . ?
C31D N5D C35D 117.3(16) . . ?
O18D C31D N5D 116.7(15) . . ?
O18D C31D C32D 121.2(16) . . ?
N5D C31D C32D 122.2(15) . . ?
C31D C32D H32F 121.5 . . ?
C33D C32D C31D 117.1(16) . . ?
C33D C32D H32F 121.5 . . ?
C32D C33D H33K 119.1 . . ?
C34D C33D C32D 121.9(17) . . ?
C34D C33D H33K 119.1 . . ?
C33D C34D H34K 121.2 . . ?
C35D C34D C33D 117.7(17) . . ?
C35D C34D H34K 121.2 . . ?
N5D C35D Cl5D 110.8(14) . . ?
C34D C35D Cl5D 125.9(16) . . ?
C34D C35D N5D 123.1(16) . . ?
Ni1D O19D Ni6D 97.9(8) 2_666 . ?
C36D O19D Ni6D 131.3(16) . . ?
C40D N6D C36D 115.0(16) . . ?
O19D C36D N6D 116.4(17) . . ?
O19D C36D C37D 122.2(18) . . ?
N6D C36D C37D 121.2(16) . . ?
C36D C37D H37D 119.2 . . ?
C36D C37D C38D 121.7(19) . . ?
C38D C37D H37D 119.2 . . ?
C37D C38D H38K 120.5 . . ?
C37D C38D C39D 119.1(19) . . ?
C39D C38D H38K 120.5 . . ?
C38D C39D H39K 122.2 . . ?
C38D C39D C40D 115.6(17) . . ?
C40D C39D H39K 122.2 . . ?
N6D C40D Cl6D 112.1(15) . . ?
N6D C40D C39D 126.8(17) . . ?
C39D C40D Cl6D 120.9(17) . . ?
C1D O1D Ni1D 128.7(14) . . ?
C1D O2D Ni2D 127.3(16) . . ?
O1D C1D C2D 113.6(17) . . ?
O2D C1D O1D 126.0(19) . . ?
O2D C1D C2D 120.4(18) . . ?
C1D C2D H2DA 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
C1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
Ni1D O3D H3DA 112.2 . . ?
Ni1D O3D H3DB 112.2 . . ?
Ni2D O3D Ni1D 97.6(9) . . ?
Ni2D O3D H3DA 112.2 . . ?
Ni2D O3D H3DB 112.2 . . ?
H3DA O3D H3DB 109.8 . . ?
Ni2D O6D Ni1D 97.1(7) . . ?
C13D O6D Ni1D 130.8(17) . . ?
C13D O6D Ni2D 125.4(12) . . ?
C13D O7D Ni3D 128.2(16) . . ?
O6D C13D C14D 116.2(16) . . ?
O7D C13D O6D 126.5(18) . . ?
O7D C13D C14D 116.5(17) . . ?
C13D C14D H14O 109.5 . . ?
C13D C14D H14P 109.5 . . ?
C13D C14D H14Q 109.5 . . ?
H14O C14D H14P 109.5 . . ?
H14O C14D H14Q 109.5 . . ?
H14P C14D H14Q 109.5 . . ?
C15D O8D Ni3D 129.4(13) . . ?
C15D O9D Ni4D 129.4(14) . . ?
O8D C15D C16D 114.3(16) . . ?
O9D C15D O8D 124.7(17) . . ?
O9D C15D C16D 120.9(17) . . ?
C15D C16D H16D 109.5 . . ?
C15D C16D H16E 109.5 . . ?
C15D C16D H16F 109.5 . . ?
H16D C16D H16E 109.5 . . ?
H16D C16D H16F 109.5 . . ?
H16E C16D H16F 109.5 . . ?
Ni3D O10D Ni4D 97.3(9) . . ?
Ni3D O10D H10N 112.3 . . ?
Ni3D O10D H10O 112.3 . . ?
Ni4D O10D H10N 112.3 . . ?
Ni4D O10D H10O 112.3 . . ?
H10N O10D H10O 109.9 . . ?
Ni3D O13D Ni4D 96.8(7) . . ?
C27D O13D Ni3D 130.4(19) . . ?
C27D O13D Ni4D 124.8(11) . . ?
C27D O14D Ni5D 133.1(15) . . ?
O13D C27D C28D 115.8(15) . . ?
O14D C27D O13D 125.0(17) . . ?
O14D C27D C28D 118.9(16) . . ?
C27D C28D H28M 109.5 . . ?
C27D C28D H28N 109.5 . . ?
C27D C28D H28O 109.5 . . ?
H28M C28D H28N 109.5 . . ?
H28M C28D H28O 109.5 . . ?
H28N C28D H28O 109.5 . . ?
C29D O15D Ni5D 129.6(13) . . ?
C29D O16D Ni6D 130.2(15) . . ?
O15D C29D C30D 114.3(16) . . ?
O16D C29D O15D 124.1(18) . . ?
O16D C29D C30D 121.5(18) . . ?
C29D C30D H30O 109.5 . . ?
C29D C30D H30P 109.5 . . ?
C29D C30D H30Q 109.5 . . ?
H30O C30D H30P 109.5 . . ?
H30O C30D H30Q 109.5 . . ?
H30P C30D H30Q 109.5 . . ?
Ni5D O17D Ni6D 98.5(8) . . ?
Ni5D O17D H17A 112.1 . . ?
Ni5D O17D H17B 112.1 . . ?
Ni6D O17D H17A 112.1 . . ?
Ni6D O17D H17B 112.1 . . ?
H17A O17D H17B 109.7 . . ?
Ni5D O20D Ni6D 97.4(7) . . ?
C41D O20D Ni5D 132.4(19) . . ?
C41D O20D Ni6D 121.6(12) . . ?
O20D C41D C42D 115.6(16) . . ?
O21D C41D O20D 128.8(19) . . ?
O21D C41D C42D 115.6(17) . . ?
C41D C42D H42D 109.5 . . ?
C41D C42D H42E 109.5 . . ?
C41D C42D H42F 109.5 . . ?
H42D C42D H42E 109.5 . . ?
H42D C42D H42F 109.5 . . ?
H42E C42D H42F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 O2 -38(4) . . . . ?
Ni1 O1 C1 C2 168.4(14) . . . . ?
Ni1 O3 C6 O4 -10(3) . . . . ?
Ni1 O3 C6 C7 161.9(10) . . . . ?
Ni1 O30 C71 O29 -38(5) . . . . ?
Ni1 O30 C71 C72 168.6(15) . . . . ?
Ni1 O32 C76 O31 -10(5) . . . . ?
Ni1 O32 C76 C77 161.2(12) . . . . ?
Ni2 O2 C1 O1 30(4) . . . . ?
Ni2 O2 C1 C2 -177.2(13) . . . . ?
Ni2 O4 C6 O3 1(3) . . . . ?
Ni2 O4 C6 C7 -170.5(10) . . . . ?
Ni2 O5 C11 O6 4(3) . . . . ?
Ni2 O5 C11 C12 178.0(10) . . . . ?
Ni2 O7 C16 O8 3(3) . . . . ?
Ni2 O7 C16 C17 179.7(12) . . . . ?
Ni3 O6 C11 O5 -9(3) . . . . ?
Ni3 O6 C11 C12 177.0(10) . . . . ?
Ni3 O8 C16 O7 -2(3) . . . . ?
Ni3 O8 C16 C17 -178.4(11) . . . . ?
Ni3 O9 C21 O10 20(3) . . . . ?
Ni3 O9 C21 C22 -166.7(10) . . . . ?
Ni3 O11 C26 O12 3(3) . . . . ?
Ni3 O11 C26 C27 -180.0(9) . . . . ?
Ni4 O10 C21 O9 12(3) . . . . ?
Ni4 O10 C21 C22 -161.4(10) . . . . ?
Ni4 O12 C26 O11 21(2) . . . . ?
Ni4 O12 C26 C27 -155.5(9) . . . . ?
Ni4 O13 C31 O14 -45(3) . . . . ?
Ni4 O13 C31 C32 157.8(11) . . . . ?
Ni4 O15 C36 O16 -4(3) . . . . ?
Ni4 O15 C36 C37 -173.3(11) . . . . ?
Ni5 O14 C31 O13 24(4) . . . . ?
Ni5 O14 C31 C32 -179.5(15) . . . . ?
Ni5 O16 C36 O15 -14(3) . . . . ?
Ni5 O16 C36 C37 154.5(12) . . . . ?
Ni5 O17 C41 O18 -2(4) . . . . ?
Ni5 O17 C41 C42 -178.4(13) . . . . ?
Ni5 O19 C46 O20 10(4) . . . . ?
Ni5 O19 C46 C47 158.1(12) . . . . ?
Ni6 O18 C41 O17 -10(4) . . . . ?
Ni6 O18 C41 C42 167.1(12) . . . . ?
Ni6 O20 C46 O19 -23(4) . . . . ?
Ni6 O20 C46 C47 -172.2(12) . . . . ?
Ni6 O21 C51 O22 -1(5) . . . . ?
Ni6 O21 C51 C52 -169.2(15) . . . . ?
Ni6 O23 C56 O24 20(3) . . . . ?
Ni6 O23 C56 C57 -152.1(11) . . . . ?
Ni7 O22 C51 O21 14(5) . . . . ?
Ni7 O22 C51 C52 -178.0(13) . . . . ?
Ni7 O24 C56 O23 -14(3) . . . . ?
Ni7 O24 C56 C57 158.0(11) . . . . ?
Ni7 O25 C61 O26 27(5) . . . . ?
Ni7 O25 C61 C62 -177.1(13) . . . . ?
Ni7 O27 C66 O28 9(5) . . . . ?
Ni7 O27 C66 C67 165.8(12) . . . . ?
Ni8 O26 C61 O25 -20(5) . . . . ?
Ni8 O26 C61 C62 -176.5(14) . . . . ?
Ni8 O28 C66 O27 0(5) . . . . ?
Ni8 O28 C66 C67 -156.4(13) . . . . ?
Ni8 O29 C71 O30 12(5) . . . . ?
Ni8 O29 C71 C72 166.9(16) . . . . ?
Ni8 O31 C76 O32 -13(5) . . . . ?
Ni8 O31 C76 C77 176.0(13) . . . . ?
F1 Ni2 O4 C6 -16.3(18) . . . . ?
F1 Ni2 O7 C16 -113(2) . . . . ?
F2 Ni2 O4 C6 -106.6(18) . . . . ?
F2 Ni2 O7 C16 -23(2) . . . . ?
F7 Ni8 O28 C66 -27(2) . . . . ?
F8 Ni1 O30 C71 8(3) . . . . ?
F8 Ni8 O28 C66 -117(2) . . . . ?
O1 Ni1 O30 C71 -172(3) . . . . ?
O1 C1 C2 C3 -74(3) . . . . ?
O1 C1 C2 C4 47(2) . . . . ?
O1 C1 C2 C5 165(2) . . . . ?
O2 Ni2 O4 C6 75.7(19) . . . . ?
O2 Ni2 O7 C16 155(2) . . . . ?
O2 C1 C2 C3 128(2) . . . . ?
O2 C1 C2 C4 -111(2) . . . . ?
O2 C1 C2 C5 7(3) . . . . ?
O3 Ni1 O30 C71 -81(3) . . . . ?
O3 C6 C7 C8 7(2) . . . . ?
O3 C6 C7 C9 -112.7(18) . . . . ?
O3 C6 C7 C10 131.8(18) . . . . ?
O4 C6 C7 C8 -179.9(17) . . . . ?
O4 C6 C7 C9 60(2) . . . . ?
O4 C6 C7 C10 -55(2) . . . . ?
O5 Ni2 O4 C6 162.3(19) . . . . ?
O5 Ni2 O7 C16 68(2) . . . . ?
O5 C11 C12 C13 32(2) . . . . ?
O5 C11 C12 C14 -87.0(18) . . . . ?
O5 C11 C12 C15 158.0(16) . . . . ?
O6 C11 C12 C13 -153.0(16) . . . . ?
O6 C11 C12 C14 87.8(18) . . . . ?
O6 C11 C12 C15 -27(2) . . . . ?
O7 C16 C17 C18 72(2) . . . . ?
O7 C16 C17 C19 -167.4(17) . . . . ?
O7 C16 C17 C20 -47(2) . . . . ?
O8 C16 C17 C18 -112(2) . . . . ?
O8 C16 C17 C19 9(2) . . . . ?
O8 C16 C17 C20 129.4(19) . . . . ?
O9 C21 C22 C23 -67.5(19) . . . . ?
O9 C21 C22 C24 171.0(16) . . . . ?
O9 C21 C22 C25 53.5(19) . . . . ?
O10 C21 C22 C23 106.9(17) . . . . ?
O10 C21 C22 C24 -15(2) . . . . ?
O10 C21 C22 C25 -132.1(16) . . . . ?
O11 C26 C27 C28 179.9(13) . . . . ?
O11 C26 C27 C29 56.6(16) . . . . ?
O11 C26 C27 C30 -58.4(16) . . . . ?
O12 C26 C27 C28 -3.2(19) . . . . ?
O12 C26 C27 C29 -126.4(15) . . . . ?
O12 C26 C27 C30 118.6(15) . . . . ?
O13 C31 C32 C33 59(2) . . . . ?
O13 C31 C32 C34 -62(2) . . . . ?
O13 C31 C32 C35 -179.8(19) . . . . ?
O14 C31 C32 C33 -101(2) . . . . ?
O14 C31 C32 C34 139(2) . . . . ?
O14 C31 C32 C35 21(3) . . . . ?
O15 C36 C37 C38 -175.3(18) . . . . ?
O15 C36 C37 C39 -52(2) . . . . ?
O15 C36 C37 C40 62(2) . . . . ?
O16 C36 C37 C38 14(3) . . . . ?
O16 C36 C37 C39 138(2) . . . . ?
O16 C36 C37 C40 -109(2) . . . . ?
O17 C41 C42 C43 36(3) . . . . ?
O17 C41 C42 C44 154(2) . . . . ?
O17 C41 C42 C45 -85(2) . . . . ?
O18 C41 C42 C43 -141(2) . . . . ?
O18 C41 C42 C44 -24(2) . . . . ?
O18 C41 C42 C45 98(2) . . . . ?
O19 C46 C47 C48 82(2) . . . . ?
O19 C46 C47 C49 -46(2) . . . . ?
O19 C46 C47 C50 -163(2) . . . . ?
O20 C46 C47 C48 -124(2) . . . . ?
O20 C46 C47 C49 108(2) . . . . ?
O20 C46 C47 C50 -8(2) . . . . ?
O21 C51 C52 C53 17(3) . . . . ?
O21 C51 C52 C54 -107(3) . . . . ?
O21 C51 C52 C55 140(2) . . . . ?
O22 C51 C52 C53 -153(2) . . . . ?
O22 C51 C52 C54 83(3) . . . . ?
O22 C51 C52 C55 -30(3) . . . . ?
O23 C56 C57 C58 -24(2) . . . . ?
O23 C56 C57 C59 96.9(19) . . . . ?
O23 C56 C57 C60 -149.4(17) . . . . ?
O24 C56 C57 C58 163.5(17) . . . . ?
O24 C56 C57 C59 -75.9(19) . . . . ?
O24 C56 C57 C60 38(2) . . . . ?
O25 C61 C62 C63 -88(3) . . . . ?
O25 C61 C62 C64 36(3) . . . . ?
O25 C61 C62 C65 152(2) . . . . ?
O26 Ni8 O28 C66 67(2) . . . . ?
O26 C61 C62 C63 73(3) . . . . ?
O26 C61 C62 C64 -163(2) . . . . ?
O26 C61 C62 C65 -47(3) . . . . ?
O27 C66 C67 C68 45(3) . . . . ?
O27 C66 C67 C69 -76(3) . . . . ?
O27 C66 C67 C70 171(2) . . . . ?
O28 C66 C67 C68 -154(3) . . . . ?
O28 C66 C67 C69 85(3) . . . . ?
O28 C66 C67 C70 -28(3) . . . . ?
O29 Ni8 O28 C66 154(2) . . . . ?
O29 C71 C72 C73 7(3) . . . . ?
O29 C71 C72 C74 123(3) . . . . ?
O29 C71 C72 C75 -112(3) . . . . ?
O30 C71 C72 C73 164(3) . . . . ?
O30 C71 C72 C74 -79(3) . . . . ?
O30 C71 C72 C75 46(3) . . . . ?
O31 C76 C77 C78 -156(2) . . . . ?
O31 C76 C77 C79 -31(3) . . . . ?
O31 C76 C77 C80 82(3) . . . . ?
O32 Ni1 O30 C71 101(3) . . . . ?
O32 C76 C77 C78 31(3) . . . . ?
O32 C76 C77 C79 156(2) . . . . ?
O32 C76 C77 C80 -91(3) . . . . ?
Ni1A O1A C1A O2A 19(7) . . . . ?
Ni1A O1A C1A C2A -176.1(16) . . . . ?
Ni1A O3A C6A O4A -1(5) . . . . ?
Ni1A O3A C6A C7A -168.7(13) . . . . ?
Ni1A O30A C71A O29A -2(7) . . . . ?
Ni1A O30A C71A C72A 172.9(14) . . . . ?
Ni1A O32A C76A O31A -12(6) . . . . ?
Ni1A O32A C76A C77A -174.6(12) . . . . ?
Cr2A O2A C1A O1A -11(6) . . . . ?
Cr2A O2A C1A C2A -176.5(13) . . . . ?
Cr2A O4A C6A O3A 9(5) . . . . ?
Cr2A O4A C6A C7A 177.5(15) . . . . ?
Cr2A O5A C11A O6A 13(6) . . . . ?
Cr2A O5A C11A C12A -161.5(15) . . . . ?
Cr2A O7A C16A O8A 20(4) . . . . ?
Cr2A O7A C16A C17A -146.8(15) . . . . ?
Cr3A O6A C11A O5A 15(6) . . . . ?
Cr3A O6A C11A C12A -170.9(15) . . . . ?
Cr3A O8A C16A O7A 16(4) . . . . ?
Cr3A O8A C16A C17A -178.0(12) . . . . ?
Cr3A O9A C21A O10A -19(4) . . . . ?
Cr3A O9A C21A C22A 175.3(11) . . . . ?
Cr3A O11A C26A O12A 20(4) . . . . ?
Cr3A O11A C26A C27A -159.1(13) . . . . ?
Cr4A O10A C21A O9A 9(4) . . . . ?
Cr4A O10A C21A C22A 174.7(11) . . . . ?
Cr4A O12A C26A O11A -32(4) . . . . ?
Cr4A O12A C26A C27A 146.8(12) . . . . ?
Cr4A O13A C31A O14A -9(4) . . . . ?
Cr4A O13A C31A C32A 162.3(12) . . . . ?
Cr4A O15A C36A O16A -15(3) . . . . ?
Cr4A O15A C36A C37A 159.0(10) . . . . ?
Cr5A O14A C31A O13A -21(4) . . . . ?
Cr5A O14A C31A C32A 166.8(12) . . . . ?
Cr5A O16A C36A O15A -13(3) . . . . ?
Cr5A O16A C36A C37A 172.7(10) . . . . ?
Cr5A O17A C41A O18A 11(4) . . . . ?
Cr5A O17A C41A C42A -171.8(11) . . . . ?
Cr5A O19A C46A O20A 25(3) . . . . ?
Cr5A O19A C46A C47A -159.1(10) . . . . ?
Cr6A O18A C41A O17A 6(4) . . . . ?
Cr6A O18A C41A C42A -171.5(12) . . . . ?
Cr6A O20A C46A O19A -13(3) . . . . ?
Cr6A O20A C46A C47A 170.7(12) . . . . ?
Cr6A O21A C51A O22A -28(5) . . . . ?
Cr6A O21A C51A C52A 167.8(15) . . . . ?
Cr6A O23A C56A O24A -2(4) . . . . ?
Cr6A O23A C56A C57A 169.7(12) . . . . ?
Cr7A O22A C51A O21A 38(5) . . . . ?
Cr7A O22A C51A C52A -158.1(14) . . . . ?
Cr7A O24A C56A O23A 17(4) . . . . ?
Cr7A O24A C56A C57A -154.2(12) . . . . ?
Cr7A O25A C61A O26A -9(7) . . . . ?
Cr7A O25A C61A C62A 170.1(15) . . . . ?
Cr7A O27A C66A O28A -16(5) . . . . ?
Cr7A O27A C66A C67A 176.2(13) . . . . ?
Cr8A O26A C61A O25A 6(8) . . . . ?
Cr8A O26A C61A C62A -172.9(18) . . . . ?
Cr8A O28A C66A O27A 4(5) . . . . ?
Cr8A O28A C66A C67A 172.1(13) . . . . ?
Cr8A O29A C71A O30A -20(7) . . . . ?
Cr8A O29A C71A C72A 164.8(14) . . . . ?
Cr8A O31A C76A O32A -4(5) . . . . ?
Cr8A O31A C76A C77A 159.7(12) . . . . ?
F1A Cr2A F2A Cr3A -129.8(6) . . . . ?
F1A Cr2A O7A C16A 82(2) . . . . ?
F2A Cr2A O7A C16A -6(2) . . . . ?
F4A Cr4A F3A Cr3A -141.8(5) . . . . ?
F4A Cr5A O14A C31A 46.9(19) . . . . ?
F5A Cr5A F4A Cr4A 131.8(5) . . . . ?
F7A Cr7A F6A Cr6A 141.2(6) . . . . ?
F7A Cr8A F8A Ni1A -139.2(6) . . . . ?
F8A Ni1A F1A Cr2A 139.4(7) . . . . ?
F8A Cr8A F7A Cr7A -134.3(7) . . . . ?
O1A Ni1A F1A Cr2A -40.7(9) . . . . ?
O1A C1A C2A C3A 162(3) . . . . ?
O1A C1A C2A C4A -74(3) . . . . ?
O1A C1A C2A C5A 41(3) . . . . ?
O2A Cr2A O7A C16A 178(2) . . . . ?
O2A C1A C2A C3A -30(3) . . . . ?
O2A C1A C2A C4A 95(3) . . . . ?
O2A C1A C2A C5A -151(3) . . . . ?
O3A Ni1A F1A Cr2A 48.1(9) . . . . ?
O3A C6A C7A C8A -21(3) . . . . ?
O3A C6A C7A C9A -145(2) . . . . ?
O3A C6A C7A C10A 100(3) . . . . ?
O4A Cr2A F2A Cr3A 136.9(7) . . . . ?
O4A C6A C7A C8A 169(2) . . . . ?
O4A C6A C7A C9A 45(3) . . . . ?
O4A C6A C7A C10A -70(3) . . . . ?
O5A Cr2A F2A Cr3A 52.2(8) . . . . ?
O5A Cr2A O7A C16A -100(2) . . . . ?
O5A C11A C12A C13A -61(3) . . . . ?
O5A C11A C12A C14A 172(3) . . . . ?
O5A C11A C12A C15A 58(3) . . . . ?
O6A C11A C12A C13A 123(3) . . . . ?
O6A C11A C12A C14A -3(4) . . . . ?
O6A C11A C12A C15A -117(3) . . . . ?
O7A Cr2A F2A Cr3A -39.8(8) . . . . ?
O7A C16A C17A C18A -171(2) . . . . ?
O7A C16A C17A C19A -45(2) . . . . ?
O7A C16A C17A C20A 73(2) . . . . ?
O8A C16A C17A C18A 21(3) . . . . ?
O8A C16A C17A C19A 147(2) . . . . ?
O8A C16A C17A C20A -95(2) . . . . ?
O9A C21A C22A C23A 95(2) . . . . ?
O9A C21A C22A C24A -140(2) . . . . ?
O9A C21A C22A C25A -27(2) . . . . ?
O10A Cr4A F3A Cr3A 43.3(6) . . . . ?
O10A C21A C22A C23A -74(2) . . . . ?
O10A C21A C22A C24A 52(2) . . . . ?
O10A C21A C22A C25A 165(2) . . . . ?
O11A C26A C27A C28A -31(2) . . . . ?
O11A C26A C27A C29A -157(2) . . . . ?
O11A C26A C27A C30A 88(2) . . . . ?
O12A Cr4A F3A Cr3A -51.3(6) . . . . ?
O12A C26A C27A C28A 150(2) . . . . ?
O12A C26A C27A C29A 24(2) . . . . ?
O12A C26A C27A C30A -91(2) . . . . ?
O13A C31A C32A C33A -116(2) . . . . ?
O13A C31A C32A C34A 123(2) . . . . ?
O13A C31A C32A C35A 6(3) . . . . ?
O14A Cr5A F4A Cr4A -51.1(6) . . . . ?
O14A C31A C32A C33A 57(3) . . . . ?
O14A C31A C32A C34A -64(2) . . . . ?
O14A C31A C32A C35A 179(2) . . . . ?
O15A Cr4A F3A Cr3A 131.3(5) . . . . ?
O15A C36A C37A C38A -119.1(17) . . . . ?
O15A C36A C37A C39A 1(2) . . . . ?
O15A C36A C37A C40A 121.0(17) . . . . ?
O16A Cr5A F4A Cr4A 42.4(6) . . . . ?
O16A Cr5A O14A C31A -46(2) . . . . ?
O16A C36A C37A C38A 56.0(19) . . . . ?
O16A C36A C37A C39A 176.2(15) . . . . ?
O16A C36A C37A C40A -63.9(18) . . . . ?
O17A Cr5A O14A C31A -133.0(19) . . . . ?
O17A C41A C42A C43A -24(2) . . . . ?
O17A C41A C42A C44A 106(2) . . . . ?
O17A C41A C42A C45A -142(2) . . . . ?
O18A C41A C42A C43A 154(2) . . . . ?
O18A C41A C42A C44A -76(2) . . . . ?
O18A C41A C42A C45A 36(2) . . . . ?
O19A Cr5A F4A Cr4A -136.9(5) . . . . ?
O19A Cr5A O14A C31A 137(2) . . . . ?
O19A C46A C47A C48A -11(2) . . . . ?
O19A C46A C47A C49A -133.3(17) . . . . ?
O19A C46A C47A C50A 113.9(17) . . . . ?
O20A C46A C47A C48A 165.4(16) . . . . ?
O20A C46A C47A C49A 43(2) . . . . ?
O20A C46A C47A C50A -69.5(19) . . . . ?
O21A C51A C52A C53A -69(3) . . . . ?
O21A C51A C52A C54A 50(3) . . . . ?
O21A C51A C52A C55A 168(3) . . . . ?
O22A Cr7A F6A Cr6A -41.8(8) . . . . ?
O22A C51A C52A C53A 125(3) . . . . ?
O22A C51A C52A C54A -115(3) . . . . ?
O22A C51A C52A C55A 3(3) . . . . ?
O23A C56A C57A C58A -60(2) . . . . ?
O23A C56A C57A C59A 62(2) . . . . ?
O23A C56A C57A C60A 175.4(19) . . . . ?
O24A Cr7A F6A Cr6A 48.6(8) . . . . ?
O24A C56A C57A C58A 112(2) . . . . ?
O24A C56A C57A C59A -125(2) . . . . ?
O24A C56A C57A C60A -12(3) . . . . ?
O25A C61A C62A C63A 147(4) . . . . ?
O25A C61A C62A C64A -92(4) . . . . ?
O25A C61A C62A C65A 25(4) . . . . ?
O26A Cr8A F7A Cr7A 44.9(8) . . . . ?
O26A C61A C62A C63A -34(4) . . . . ?
O26A C61A C62A C64A 87(4) . . . . ?
O26A C61A C62A C65A -156(4) . . . . ?
O27A Cr7A F6A Cr6A -126.6(8) . . . . ?
O27A C66A C67A C68A -45(3) . . . . ?
O27A C66A C67A C69A -172(2) . . . . ?
O27A C66A C67A C70A 71(3) . . . . ?
O28A Cr8A F7A Cr7A -47.5(8) . . . . ?
O28A Cr8A F8A Ni1A 125.8(7) . . . . ?
O28A C66A C67A C68A 146(2) . . . . ?
O28A C66A C67A C69A 18(3) . . . . ?
O28A C66A C67A C70A -98(3) . . . . ?
O29A Cr8A F8A Ni1A 37.6(8) . . . . ?
O29A C71A C72A C73A 0(3) . . . . ?
O29A C71A C72A C74A 121(3) . . . . ?
O29A C71A C72A C75A -125(3) . . . . ?
O30A C71A C72A C73A -177(3) . . . . ?
O30A C71A C72A C74A -55(3) . . . . ?
O30A C71A C72A C75A 59(3) . . . . ?
O31A Cr8A F7A Cr7A 134.0(8) . . . . ?
O31A Cr8A F8A Ni1A -50.5(7) . . . . ?
O31A C76A C77A C78A -47(3) . . . . ?
O31A C76A C77A C79A 69(3) . . . . ?
O31A C76A C77A C80A -177(3) . . . . ?
O32A Ni1A F1A Cr2A -127.3(8) . . . . ?
O32A C76A C77A C78A 120(3) . . . . ?
O32A C76A C77A C79A -124(3) . . . . ?
O32A C76A C77A C80A -10(3) . . . . ?
Ni1B O1B C1B O2B 1(3) . . . . ?
Ni1B O1B C1B C2B -170.3(10) . . . . ?
Ni1B O3B C6B O4B 14(3) . . . . ?
Ni1B O3B C6B C7B -162.6(10) . . . . ?
Ni1B O30B C71B O29B 6(3) . . . . ?
Ni1B O30B C71B C72B -176.8(10) . . . . ?
Ni1B O32B C76B O31B 17(3) . . . . ?
Ni1B O32B C76B C77B -159.3(9) . . . . ?
Ni2B O2B C1B O1B 16(3) . . . . ?
Ni2B O2B C1B C2B -172.1(10) . . . . ?
Ni2B O4B C6B O3B 1(3) . . . . ?
Ni2B O4B C6B C7B 177.3(10) . . . . ?
Ni2B O5B C11B O6B -29(3) . . . . ?
Ni2B O5B C11B C12B 166.2(12) . . . . ?
Ni2B O7B C16B O8B -15(3) . . . . ?
Ni2B O7B C16B C17B 146.8(12) . . . . ?
Ni3B O6B C11B O5B 1(3) . . . . ?
Ni3B O6B C11B C12B 165.3(11) . . . . ?
Ni3B O8B C16B O7B -14(3) . . . . ?
Ni3B O8B C16B C17B -174.9(12) . . . . ?
Ni3B O9B C21B O10B 1(3) . . . . ?
Ni3B O9B C21B C22B -169.7(9) . . . . ?
Ni3B O11B C26B O12B 6(3) . . . . ?
Ni3B O11B C26B C27B -170.5(9) . . . . ?
Ni4B O10B C21B O9B 5(3) . . . . ?
Ni4B O10B C21B C22B 175.5(9) . . . . ?
Ni4B O12B C26B O11B 2(3) . . . . ?
Ni4B O12B C26B C27B 178.5(9) . . . . ?
Ni4B O13B C31B O14B 9(2) . . . . ?
Ni4B O13B C31B C32B -172.3(8) . . . . ?
Ni4B O15B C36B O16B 11(3) . . . . ?
Ni4B O15B C36B C37B -174.6(11) . . . . ?
Ni5B O14B C31B O13B 20(2) . . . . ?
Ni5B O14B C31B C32B -158.9(9) . . . . ?
Ni5B O16B C36B O15B 16(3) . . . . ?
Ni5B O16B C36B C37B -158.2(12) . . . . ?
Ni5B O17B C41B O18B -2(3) . . . . ?
Ni5B O17B C41B C42B 167.1(10) . . . . ?
Ni5B O19B C46B O20B 2(3) . . . . ?
Ni5B O19B C46B C47B -173.5(10) . . . . ?
Ni6B O18B C41B O17B -12(3) . . . . ?
Ni6B O18B C41B C42B 179.0(10) . . . . ?
Ni6B O20B C46B O19B -13(3) . . . . ?
Ni6B O20B C46B C47B 162.7(9) . . . . ?
Ni6B O21B C51B O22B -31(3) . . . . ?
Ni6B O21B C51B C52B 167.9(12) . . . . ?
Ni6B O23B C56B O24B -21(3) . . . . ?
Ni6B O23B C56B C57B 159.0(10) . . . . ?
Ni7B O22B C51B O21B -1(3) . . . . ?
Ni7B O22B C51B C52B 160.2(12) . . . . ?
Ni7B O24B C56B O23B -8(3) . . . . ?
Ni7B O24B C56B C57B 172.7(10) . . . . ?
Ni7B O25B C61B O26B 24(3) . . . . ?
Ni7B O25B C61B C62B -162.8(9) . . . . ?
Ni7B O27B C66B O28B 18(3) . . . . ?
Ni7B O27B C66B C67B -154.4(9) . . . . ?
Cr8B O26B C61B O25B 5(3) . . . . ?
Cr8B O26B C61B C62B -168.2(9) . . . . ?
Cr8B O28B C66B O27B 8(3) . . . . ?
Cr8B O28B C66B C67B -178.8(10) . . . . ?
Cr8B O29B C71B O30B -11(3) . . . . ?
Cr8B O29B C71B C72B 172.2(9) . . . . ?
Cr8B O31B C76B O32B -20(3) . . . . ?
Cr8B O31B C76B C77B 156.9(10) . . . . ?
F2B Ni3B F3B Ni4B 137.2(5) . . . . ?
F3B Ni3B F2B Ni2B 126.0(5) . . . . ?
O1B C1B C2B C3B 11(2) . . . . ?
O1B C1B C2B C4B -113.1(17) . . . . ?
O1B C1B C2B C5B 131.2(16) . . . . ?
O2B C1B C2B C3B -162.3(16) . . . . ?
O2B C1B C2B C4B 74.0(18) . . . . ?
O2B C1B C2B C5B -41.6(19) . . . . ?
O3B C6B C7B C8B -18(2) . . . . ?
O3B C6B C7B C9B 107.2(17) . . . . ?
O3B C6B C7B C10B -139.3(17) . . . . ?
O4B C6B C7B C8B 165.3(16) . . . . ?
O4B C6B C7B C9B -69.8(19) . . . . ?
O4B C6B C7B C10B 44(2) . . . . ?
O5B C11B C12B C13B -156(2) . . . . ?
O5B C11B C12B C14B 78(2) . . . . ?
O5B C11B C12B C15B -37(2) . . . . ?
O6B Ni3B F2B Ni2B -53.9(6) . . . . ?
O6B C11B C12B C13B 36(2) . . . . ?
O6B C11B C12B C14B -89(2) . . . . ?
O6B C11B C12B C15B 155.3(18) . . . . ?
O7B C16B C17B C18B 46(2) . . . . ?
O7B C16B C17B C19B -71(2) . . . . ?
O7B C16B C17B C20B 178.2(18) . . . . ?
O8B Ni3B F2B Ni2B 37.4(6) . . . . ?
O8B Ni3B F3B Ni4B -130.0(5) . . . . ?
O8B C16B C17B C18B -150.2(19) . . . . ?
O8B C16B C17B C19B 93(2) . . . . ?
O8B C16B C17B C20B -18(2) . . . . ?
O9B Ni3B F3B Ni4B -44.5(5) . . . . ?
O9B C21B C22B C23B 83.1(18) . . . . ?
O9B C21B C22B C24B -38.1(19) . . . . ?
O9B C21B C22B C25B -157.7(15) . . . . ?
O10B C21B C22B C23B -89.0(18) . . . . ?
O10B C21B C22B C24B 149.8(16) . . . . ?
O10B C21B C22B C25B 30.2(19) . . . . ?
O11B Ni3B F2B Ni2B -142.8(5) . . . . ?
O11B Ni3B F3B Ni4B 48.0(5) . . . . ?
O11B C26B C27B C28B -153.6(14) . . . . ?
O11B C26B C27B C29B -28.3(18) . . . . ?
O11B C26B C27B C30B 82.4(16) . . . . ?
O12B C26B C27B C28B 29.4(18) . . . . ?
O12B C26B C27B C29B 154.7(15) . . . . ?
O12B C26B C27B C30B -94.6(15) . . . . ?
O13B C31B C32B C33B -75.5(15) . . . . ?
O13B C31B C32B C34B 43.5(18) . . . . ?
O13B C31B C32B C35B 167.2(15) . . . . ?
O14B C31B C32B C33B 103.2(14) . . . . ?
O14B C31B C32B C34B -137.8(15) . . . . ?
O14B C31B C32B C35B -14.0(18) . . . . ?
O15B C36B C37B C38B -141(2) . . . . ?
O15B C36B C37B C39B 93(2) . . . . ?
O15B C36B C37B C40B -18(2) . . . . ?
O16B C36B C37B C38B 34(2) . . . . ?
O16B C36B C37B C39B -92(2) . . . . ?
O16B C36B C37B C40B 157.6(17) . . . . ?
O17B C41B C42B C43B -109.4(16) . . . . ?
O17B C41B C42B C44B 130.2(15) . . . . ?
O17B C41B C42B C45B 14.8(19) . . . . ?
O18B C41B C42B C43B 60.6(18) . . . . ?
O18B C41B C42B C44B -59.8(18) . . . . ?
O18B C41B C42B C45B -175.2(15) . . . . ?
O19B C46B C47B C48B -48.3(18) . . . . ?
O19B C46B C47B C49B 69.6(17) . . . . ?
O19B C46B C47B C50B -170.4(15) . . . . ?
O20B C46B C47B C48B 135.4(15) . . . . ?
O20B C46B C47B C49B -106.6(16) . . . . ?
O20B C46B C47B C50B 13.4(19) . . . . ?
O21B C51B C52B C53B 96(2) . . . . ?
O21B C51B C52B C54B -146(2) . . . . ?
O21B C51B C52B C55B -31(2) . . . . ?
O22B C51B C52B C53B -68(2) . . . . ?
O22B C51B C52B C54B 50(2) . . . . ?
O22B C51B C52B C55B 164.9(19) . . . . ?
O23B C56B C57B C58B 89.6(19) . . . . ?
O23B C56B C57B C59B -33(2) . . . . ?
O23B C56B C57B C60B -148.2(16) . . . . ?
O24B C56B C57B C58B -90.7(19) . . . . ?
O24B C56B C57B C59B 147.0(17) . . . . ?
O24B C56B C57B C60B 31.4(19) . . . . ?
O25B C61B C62B C63B 69.8(17) . . . . ?
O25B C61B C62B C64B -47.6(17) . . . . ?
O25B C61B C62B C65B -169.3(14) . . . . ?
O26B C61B C62B C63B -115.9(16) . . . . ?
O26B C61B C62B C64B 126.8(15) . . . . ?
O26B C61B C62B C65B 5.1(19) . . . . ?
O27B C66B C67B C68B -20.8(19) . . . . ?
O27B C66B C67B C69B 97.5(17) . . . . ?
O27B C66B C67B C70B -145.5(15) . . . . ?
O28B C66B C67B C68B 165.3(14) . . . . ?
O28B C66B C67B C69B -76.4(17) . . . . ?
O28B C66B C67B C70B 40.6(18) . . . . ?
O29B C71B C72B C73B -82.1(17) . . . . ?
O29B C71B C72B C74B 39.4(18) . . . . ?
O29B C71B C72B C75B 158.7(15) . . . . ?
O30B C71B C72B C73B 100.4(16) . . . . ?
O30B C71B C72B C74B -138.2(15) . . . . ?
O30B C71B C72B C75B -18.8(18) . . . . ?
O31B C76B C77B C78B 48.0(17) . . . . ?
O31B C76B C77B C79B -71.2(17) . . . . ?
O31B C76B C77B C80B 170.7(14) . . . . ?
O32B C76B C77B C78B -135.1(15) . . . . ?
O32B C76B C77B C79B 105.7(16) . . . . ?
O32B C76B C77B C80B -12.4(19) . . . . ?
O101 C118 C119 C120 179.99(12) . . . . ?
O101 C121 C122 C123 142(3) . . . . ?
O102 C121 C122 C123 -38(3) . . . . ?
N101 C101 C102 C103 0.0(3) . . . . ?
N102 C113 C114 C115 -168(2) . . . . ?
C101 N101 C105 C104 0.0(3) . . . . ?
C101 C102 C103 C104 0.1(3) . . . . ?
C101 C102 C103 C106 179.89(16) . . . . ?
C102 C103 C104 C105 -0.1(3) . . . . ?
C102 C103 C106 C107 35.9(11) . . . . ?
C102 C103 C106 C111 -144.0(11) . . . . ?
C103 C104 C105 N101 0.1(3) . . . . ?
C103 C106 C107 C108 -179.94(15) . . . . ?
C103 C106 C111 C110 179.96(19) . . . . ?
C104 C103 C106 C107 -144.3(11) . . . . ?
C104 C103 C106 C111 35.8(11) . . . . ?
C105 N101 C101 C102 -0.03(15) . . . . ?
C106 C103 C104 C105 -179.91(19) . . . . ?
C106 C107 C108 C109 0.0(2) . . . . ?
C107 C106 C111 C110 0.0(2) . . . . ?
C107 C108 C109 C110 0.0(3) . . . . ?
C107 C108 C109 C112 179.99(14) . . . . ?
C108 C109 C110 C111 0.0(3) . . . . ?
C108 C109 C112 N102 -92(2) . . . . ?
C109 C110 C111 C106 0.0(3) . . . . ?
C110 C109 C112 N102 88(2) . . . . ?
C111 C106 C107 C108 -0.01(14) . . . . ?
C112 N102 C113 C114 -32(4) . . . . ?
C112 C109 C110 C111 -179.97(16) . . . . ?
C113 N102 C112 C109 -160(3) . . . . ?
C113 C114 C115 C116 96(2) . . . . ?
C113 C114 C115 C120 -84(2) . . . . ?
C114 C115 C116 C117 180.00(10) . . . . ?
C114 C115 C120 C119 180.00(11) . . . . ?
C115 C116 C117 C118 0.00(18) . . . . ?
C116 C115 C120 C119 0.0(2) . . . . ?
C116 C117 C118 O101 -179.99(10) . . . . ?
C116 C117 C118 C119 0.0(2) . . . . ?
C117 C118 C119 C120 0.0(2) . . . . ?
C118 O101 C121 O102 0.1(4) . . . . ?
C118 O101 C121 C122 -179.8(5) . . . . ?
C118 C119 C120 C115 0.0(2) . . . . ?
C120 C115 C116 C117 0.01(17) . . . . ?
C121 O101 C118 C117 -131.0(14) . . . . ?
C121 O101 C118 C119 49.0(14) . . . . ?
C121 C122 C123 C124 166(2) . . . . ?
O201 C218 C219 C220 179.98(13) . . . . ?
O201 C221 C222 C223 176(2) . . . . ?
O202 C221 C222 C223 -4(2) . . . . ?
N201 C201 C202 C203 0.0(3) . . . . ?
N202 C213 C214 C215 169(2) . . . . ?
C201 N201 C205 C204 0.0(3) . . . . ?
C201 C202 C203 C204 0.0(3) . . . . ?
C201 C202 C203 C206 -179.98(15) . . . . ?
C202 C203 C204 C205 0.0(3) . . . . ?
C202 C203 C206 C207 37.3(11) . . . . ?
C202 C203 C206 C211 -142.7(11) . . . . ?
C203 C204 C205 N201 0.0(3) . . . . ?
C203 C206 C207 C208 179.98(14) . . . . ?
C203 C206 C211 C210 -179.96(18) . . . . ?
C204 C203 C206 C207 -142.6(11) . . . . ?
C204 C203 C206 C211 37.4(11) . . . . ?
C205 N201 C201 C202 0.00(15) . . . . ?
C206 C203 C204 C205 179.97(18) . . . . ?
C206 C207 C208 C209 0.0(2) . . . . ?
C207 C206 C211 C210 0.0(2) . . . . ?
C207 C208 C209 C210 0.0(3) . . . . ?
C207 C208 C209 C212 179.98(14) . . . . ?
C208 C209 C210 C211 0.0(3) . . . . ?
C208 C209 C212 N202 32(2) . . . . ?
C209 C210 C211 C206 0.0(3) . . . . ?
C210 C209 C212 N202 -148(2) . . . . ?
C211 C206 C207 C208 -0.02(15) . . . . ?
C212 N202 C213 C214 56(4) . . . . ?
C212 C209 C210 C211 -179.97(16) . . . . ?
C213 N202 C212 C209 -176.3(18) . . . . ?
C213 C214 C215 C216 -95(2) . . . . ?
C213 C214 C215 C220 85(2) . . . . ?
C214 C215 C216 C217 -179.99(10) . . . . ?
C214 C215 C220 C219 179.99(12) . . . . ?
C215 C216 C217 C218 0.00(18) . . . . ?
C216 C215 C220 C219 0.0(2) . . . . ?
C216 C217 C218 O201 -179.99(10) . . . . ?
C216 C217 C218 C219 0.0(2) . . . . ?
C217 C218 C219 C220 0.0(2) . . . . ?
C218 O201 C221 O202 0.1(4) . . . . ?
C218 O201 C221 C222 -179.9(5) . . . . ?
C218 C219 C220 C215 0.0(2) . . . . ?
C220 C215 C216 C217 0.01(17) . . . . ?
C221 O201 C218 C217 -126.3(18) . . . . ?
C221 O201 C218 C219 53.7(19) . . . . ?
C221 C222 C223 C224 93(2) . . . . ?
O301 C318 C319 C320 179.99(12) . . . . ?
O301 C321 C322 C323 -171(2) . . . . ?
O302 C321 C322 C323 9(2) . . . . ?
N301 C301 C302 C303 0.0(3) . . . . ?
N302 C313 C314 C315 176.1(19) . . . . ?
C301 N301 C305 C304 0.0(3) . . . . ?
C301 C302 C303 C304 0.0(3) . . . . ?
C301 C302 C303 C306 179.92(16) . . . . ?
C302 C303 C304 C305 0.0(3) . . . . ?
C302 C303 C306 C307 -37.8(9) . . . . ?
C302 C303 C306 C311 142.2(9) . . . . ?
C303 C304 C305 N301 0.0(3) . . . . ?
C303 C306 C307 C308 -179.97(14) . . . . ?
C303 C306 C311 C310 179.98(17) . . . . ?
C304 C303 C306 C307 142.0(9) . . . . ?
C304 C303 C306 C311 -37.9(9) . . . . ?
C305 N301 C301 C302 -0.03(15) . . . . ?
C306 C303 C304 C305 -179.92(18) . . . . ?
C306 C307 C308 C309 0.0(2) . . . . ?
C307 C306 C311 C310 0.0(2) . . . . ?
C307 C308 C309 C310 0.0(3) . . . . ?
C307 C308 C309 C312 -179.98(14) . . . . ?
C308 C309 C310 C311 0.1(3) . . . . ?
C308 C309 C312 N302 -16.8(17) . . . . ?
C309 C310 C311 C306 0.0(3) . . . . ?
C310 C309 C312 N302 163.3(17) . . . . ?
C311 C306 C307 C308 0.00(14) . . . . ?
C312 N302 C313 C314 118(2) . . . . ?
C312 C309 C310 C311 180.00(16) . . . . ?
C313 N302 C312 C309 166.8(14) . . . . ?
C313 C314 C315 C316 -94(2) . . . . ?
C313 C314 C315 C320 86(2) . . . . ?
C314 C315 C316 C317 180.00(11) . . . . ?
C314 C315 C320 C319 179.99(12) . . . . ?
C315 C316 C317 C318 -0.01(18) . . . . ?
C316 C315 C320 C319 0.0(2) . . . . ?
C316 C317 C318 O301 180.00(10) . . . . ?
C316 C317 C318 C319 0.0(2) . . . . ?
C317 C318 C319 C320 0.0(2) . . . . ?
C318 O301 C321 O302 0.1(4) . . . . ?
C318 O301 C321 C322 -179.8(5) . . . . ?
C318 C319 C320 C315 0.0(2) . . . . ?
C320 C315 C316 C317 0.01(17) . . . . ?
C321 O301 C318 C317 90(2) . . . . ?
C321 O301 C318 C319 -90(2) . . . . ?
C321 C322 C323 C324 88(2) . . . . ?
Ni1C O3C C3C N1C 163.9(13) . . . . ?
Ni1C O3C C3C C4C -14(3) . . . . ?
Ni1C O4C C8C N2C -14(3) . . . . ?
Ni1C O4C C8C C9C 163.3(17) . . . . ?
Ni1C O2C C1C O1C -8(6) . . . . ?
Ni1C O2C C1C C2C 168(3) . . . . ?
Ni1C O5C C13C O6C 11(4) . . . . ?
Ni1C O5C C13C C14C -174.0(17) . . . . ?
Ni1C O8C C15C O9C -157(2) . . . . ?
Ni1C O8C C15C C16C 33(4) . . . . ?
Ni2C N301 C301 C302 -162.4(7) . . . . ?
Ni2C N301 C305 C304 161.5(8) . . . . ?
Ni2C O10C C17C N3C 35(3) . . . . ?
Ni2C O10C C17C C18C -146.8(18) . . . . ?
Ni2C O11C C22C N4C -178.2(14) . . . . ?
Ni2C O11C C22C C23C -5(4) . . . . ?
Ni2C O6C C13C O5C -20(4) . . . . ?
Ni2C O6C C13C C14C 165.2(18) . . . . ?
Ni2C O8C C15C O9C -14(4) . . . . ?
Ni2C O8C C15C C16C 175.8(16) . . . . ?
Ni3C O10C C17C N3C -169.2(12) . . . . ?
Ni3C O10C C17C C18C 9(3) . . . . ?
Ni3C O11C C22C N4C 19(3) . . . . ?
Ni3C O11C C22C C23C -167.5(19) . . . . ?
Ni3C O9C C15C O8C 25(5) . . . . ?
Ni3C O9C C15C C16C -165.3(19) . . . . ?
Ni3C O12C C27C O13C -6(5) . . . . ?
Ni3C O12C C27C C28C 174.0(19) . . . . ?
Ni3C O15C C29C O16C 142(3) . . . . ?
Ni3C O15C C29C C30C -46(4) . . . . ?
Ni4C N201 C201 C202 164.3(8) . . . . ?
Ni4C N201 C205 C204 -163.1(9) . . . . ?
Ni4C O17C C31C N5C -33(3) . . . . ?
Ni4C O17C C31C C32C 146.2(18) . . . . ?
Ni4C O18C C36C N6C -178.3(13) . . . . ?
Ni4C O18C C36C C37C -1(4) . . . . ?
Ni4C O13C C27C O12C 19(5) . . . . ?
Ni4C O13C C27C C28C -161(2) . . . . ?
Ni4C O15C C29C O16C 4(5) . . . . ?
Ni4C O15C C29C C30C 176.0(19) . . . . ?
Ni5C O17C C31C N5C 161.2(12) . . . . ?
Ni5C O17C C31C C32C -19(3) . . . . ?
Ni5C O18C C36C N6C -26(3) . . . . ?
Ni5C O18C C36C C37C 152(2) . . . . ?
Ni5C O1C C1C O2C 145(3) 2_666 . . . ?
Ni5C O1C C1C C2C -31(5) 2_666 . . . ?
Ni5C O16C C29C O15C -5(5) . . . . ?
Ni5C O16C C29C C30C -177(2) . . . . ?
Ni5C O19C C41C O20C 4(5) . . . . ?
Ni5C O19C C41C C42C -174.8(18) . . . . ?
Ni6C N101 C101 C102 -171.4(7) . . . . ?
Ni6C N101 C105 C104 170.7(8) . . . . ?
Ni6C O3C C3C N1C -24(3) 2_666 . . . ?
Ni6C O3C C3C C4C 157.8(16) 2_666 . . . ?
Ni6C O4C C8C N2C -174.9(12) 2_666 . . . ?
Ni6C O4C C8C C9C 3(3) 2_666 . . . ?
Ni6C O1C C1C O2C 1(6) 2_666 . . . ?
Ni6C O1C C1C C2C -175(2) 2_666 . . . ?
Ni6C O20C C41C O19C -9(4) . . . . ?
Ni6C O20C C41C C42C 169(2) . . . . ?
O3C C3C C4C C5C 173(2) . . . . ?
N1C C3C C4C C5C -5(3) . . . . ?
C3C N1C C7C Cl1C 179.1(13) . . . . ?
C3C N1C C7C C6C 2(2) . . . . ?
C3C C4C C5C C6C 1(4) . . . . ?
C4C C5C C6C C7C 4(4) . . . . ?
C5C C6C C7C Cl1C 177.2(17) . . . . ?
C5C C6C C7C N1C -6(3) . . . . ?
C7C N1C C3C O3C -174.5(17) . . . . ?
C7C N1C C3C C4C 4(3) . . . . ?
O4C C8C C9C C10C 179(2) . . . . ?
N2C C8C C9C C10C -4(4) . . . . ?
C8C N2C C12C Cl2C 178.7(14) . . . . ?
C8C N2C C12C C11C -1(2) . . . . ?
C8C C9C C10C C11C 5(4) . . . . ?
C9C C10C C11C C12C -4(4) . . . . ?
C10C C11C C12C Cl2C -177.7(17) . . . . ?
C10C C11C C12C N2C 2(3) . . . . ?
C12C N2C C8C O4C 179.5(16) . . . . ?
C12C N2C C8C C9C 2(3) . . . . ?
O10C C17C C18C C19C -171(2) . . . . ?
N3C C17C C18C C19C 7(3) . . . . ?
C17C N3C C21C Cl3C 179.4(13) . . . . ?
C17C N3C C21C C20C 2(2) . . . . ?
C17C C18C C19C C20C -12(4) . . . . ?
C18C C19C C20C C21C 11(3) . . . . ?
C19C C20C C21C Cl3C 176.2(15) . . . . ?
C19C C20C C21C N3C -6(3) . . . . ?
C21C N3C C17C O10C 176.3(16) . . . . ?
C21C N3C C17C C18C -2(3) . . . . ?
O11C C22C C23C C24C -175(2) . . . . ?
N4C C22C C23C C24C -2(4) . . . . ?
C22C N4C C26C Cl4C 179.5(15) . . . . ?
C22C N4C C26C C25C 0(2) . . . . ?
C22C C23C C24C C25C -2(4) . . . . ?
C23C C24C C25C C26C 4(3) . . . . ?
C24C C25C C26C Cl4C 177.1(15) . . . . ?
C24C C25C C26C N4C -4(3) . . . . ?
C26C N4C C22C O11C 176.2(18) . . . . ?
C26C N4C C22C C23C 3(3) . . . . ?
O17C C31C C32C C33C -171(2) . . . . ?
N5C C31C C32C C33C 9(4) . . . . ?
C31C N5C C35C Cl5C 176.1(13) . . . . ?
C31C N5C C35C C34C -7(2) . . . . ?
C31C C32C C33C C34C -11(4) . . . . ?
C32C C33C C34C C35C 4(4) . . . . ?
C33C C34C C35C Cl5C -178.3(18) . . . . ?
C33C C34C C35C N5C 5(3) . . . . ?
C35C N5C C31C O17C 179.2(15) . . . . ?
C35C N5C C31C C32C 0(3) . . . . ?
O18C C36C C37C C38C -178(3) . . . . ?
N6C C36C C37C C38C -1(4) . . . . ?
C36C N6C C40C Cl6C 178.9(15) . . . . ?
C36C N6C C40C C39C 0(2) . . . . ?
C36C C37C C38C C39C -1(5) . . . . ?
C37C C38C C39C C40C 2(4) . . . . ?
C38C C39C C40C Cl6C 179.8(19) . . . . ?
C38C C39C C40C N6C -1(3) . . . . ?
C40C N6C C36C O18C 178.4(18) . . . . ?
C40C N6C C36C C37C 1(3) . . . . ?
O401 C418 C419 C420 -179.99(13) . . . . ?
O401 C421 C422 C423 149(4) . . . . ?
O402 C421 C422 C423 -31(4) . . . . ?
N401 C401 C402 C403 -0.1(3) . . . . ?
N402 C413 C414 C415 -180(2) . . . . ?
C401 N401 C405 C404 0.0(2) . . . . ?
C401 C402 C403 C404 0.1(3) . . . . ?
C401 C402 C403 C406 179.90(16) . . . . ?
C402 C403 C404 C405 -0.1(3) . . . . ?
C402 C403 C406 C407 -159.2(13) . . . . ?
C402 C403 C406 C411 20.8(13) . . . . ?
C403 C404 C405 N401 0.0(3) . . . . ?
C403 C406 C407 C408 179.94(14) . . . . ?
C403 C406 C411 C410 -179.94(17) . . . . ?
C404 C403 C406 C407 20.6(13) . . . . ?
C404 C403 C406 C411 -159.5(13) . . . . ?
C405 N401 C401 C402 -0.03(15) . . . . ?
C406 C403 C404 C405 -179.87(19) . . . . ?
C406 C407 C408 C409 0.0(2) . . . . ?
C407 C406 C411 C410 0.0(2) . . . . ?
C407 C408 C409 C410 0.0(3) . . . . ?
C407 C408 C409 C412 -179.99(14) . . . . ?
C408 C409 C410 C411 0.0(3) . . . . ?
C408 C409 C412 N402 122(3) . . . . ?
C409 C410 C411 C406 0.0(3) . . . . ?
C410 C409 C412 N402 -58(3) . . . . ?
C411 C406 C407 C408 0.00(14) . . . . ?
C412 N402 C413 C414 -84(4) . . . . ?
C412 C409 C410 C411 179.99(16) . . . . ?
C413 N402 C412 C409 -149(2) . . . . ?
C413 C414 C415 C416 -90(3) . . . . ?
C413 C414 C415 C420 90(3) . . . . ?
C414 C415 C416 C417 -179.99(10) . . . . ?
C414 C415 C420 C419 180.00(12) . . . . ?
C415 C416 C417 C418 0.01(18) . . . . ?
C416 C415 C420 C419 0.0(2) . . . . ?
C416 C417 C418 O401 180.00(10) . . . . ?
C416 C417 C418 C419 0.0(2) . . . . ?
C417 C418 C419 C420 0.0(3) . . . . ?
C418 O401 C421 O402 0.1(3) . . . . ?
C418 O401 C421 C422 -179.8(5) . . . . ?
C418 C419 C420 C415 0.0(2) . . . . ?
C420 C415 C416 C417 -0.02(17) . . . . ?
C421 O401 C418 C417 118.4(19) . . . . ?
C421 O401 C418 C419 -61.6(19) . . . . ?
C421 C422 C423 C424 167(3) . . . . ?
C422 C423 C424 C425 -179(100) . . . . ?
O501 C518 C519 C520 179.99(13) . . . . ?
O501 C521 C522 C523 169(3) . . . . ?
O502 C521 C522 C523 -11(3) . . . . ?
N501 C501 C502 C503 0.0(2) . . . . ?
N502 C513 C514 C515 172(3) . . . . ?
C501 N501 C505 C504 0.0(2) . . . . ?
C501 C502 C503 C504 0.0(3) . . . . ?
C501 C502 C503 C506 -179.98(15) . . . . ?
C502 C503 C504 C505 0.0(3) . . . . ?
C502 C503 C506 C507 30.1(14) . . . . ?
C502 C503 C506 C511 -149.9(14) . . . . ?
C503 C504 C505 N501 0.0(3) . . . . ?
C503 C506 C507 C508 179.99(15) . . . . ?
C503 C506 C511 C510 -179.98(18) . . . . ?
C504 C503 C506 C507 -149.9(14) . . . . ?
C504 C503 C506 C511 30.1(14) . . . . ?
C505 N501 C501 C502 0.00(15) . . . . ?
C506 C503 C504 C505 179.98(18) . . . . ?
C506 C507 C508 C509 0.0(2) . . . . ?
C507 C506 C511 C510 0.0(2) . . . . ?
C507 C508 C509 C510 0.0(3) . . . . ?
C507 C508 C509 C512 179.98(14) . . . . ?
C508 C509 C510 C511 0.0(3) . . . . ?
C508 C509 C512 N502 38(3) . . . . ?
C509 C510 C511 C506 0.0(3) . . . . ?
C510 C509 C512 N502 -142(3) . . . . ?
C511 C506 C507 C508 -0.01(15) . . . . ?
C512 N502 C513 C514 128(4) . . . . ?
C512 C509 C510 C511 -179.97(17) . . . . ?
C513 N502 C512 C509 162(2) . . . . ?
C513 C514 C515 C516 -125(3) . . . . ?
C513 C514 C515 C520 55(3) . . . . ?
C514 C515 C516 C517 -179.99(11) . . . . ?
C514 C515 C520 C519 179.99(12) . . . . ?
C515 C516 C517 C518 0.00(18) . . . . ?
C516 C515 C520 C519 0.0(2) . . . . ?
C516 C517 C518 O501 -179.99(11) . . . . ?
C516 C517 C518 C519 0.0(2) . . . . ?
C517 C518 C519 C520 0.0(2) . . . . ?
C518 O501 C521 O502 0.0(4) . . . . ?
C518 O501 C521 C522 180.0(5) . . . . ?
C518 C519 C520 C515 0.0(2) . . . . ?
C520 C515 C516 C517 0.00(17) . . . . ?
C521 O501 C518 C517 -121(2) . . . . ?
C521 O501 C518 C519 59(2) . . . . ?
C521 C522 C523 C524 90(3) . . . . ?
O601 C618 C619 C620 180.00(13) . . . . ?
O601 C621 C622 C623 -178(3) . . . . ?
O602 C621 C622 C623 2(3) . . . . ?
N601 C601 C602 C603 0.0(3) . . . . ?
N602 C613 C614 C615 -172(2) . . . . ?
C601 N601 C605 C604 0.0(2) . . . . ?
C601 C602 C603 C604 0.0(3) . . . . ?
C601 C602 C603 C606 179.94(16) . . . . ?
C602 C603 C604 C605 0.0(3) . . . . ?
C602 C603 C606 C607 -25.2(12) . . . . ?
C602 C603 C606 C611 154.9(12) . . . . ?
C603 C604 C605 N601 0.0(3) . . . . ?
C603 C606 C607 C608 -179.97(14) . . . . ?
C603 C606 C611 C610 179.95(17) . . . . ?
C604 C603 C606 C607 154.7(12) . . . . ?
C604 C603 C606 C611 -25.2(12) . . . . ?
C605 N601 C601 C602 -0.02(15) . . . . ?
C606 C603 C604 C605 -179.93(18) . . . . ?
C606 C607 C608 C609 0.0(2) . . . . ?
C607 C606 C611 C610 0.0(2) . . . . ?
C607 C608 C609 C610 0.0(3) . . . . ?
C607 C608 C609 C612 -179.97(14) . . . . ?
C608 C609 C610 C611 0.0(3) . . . . ?
C608 C609 C612 N602 -115(3) . . . . ?
C609 C610 C611 C606 0.0(3) . . . . ?
C610 C609 C612 N602 65(3) . . . . ?
C611 C606 C607 C608 0.02(14) . . . . ?
C612 N602 C613 C614 -138(3) . . . . ?
C612 C609 C610 C611 179.96(16) . . . . ?
C613 N602 C612 C609 -176(2) . . . . ?
C613 C614 C615 C616 -126(3) . . . . ?
C613 C614 C615 C620 54(3) . . . . ?
C614 C615 C616 C617 180.00(11) . . . . ?
C614 C615 C620 C619 180.00(12) . . . . ?
C615 C616 C617 C618 0.00(19) . . . . ?
C616 C615 C620 C619 0.0(2) . . . . ?
C616 C617 C618 O601 180.00(11) . . . . ?
C616 C617 C618 C619 0.0(2) . . . . ?
C617 C618 C619 C620 0.0(2) . . . . ?
C618 O601 C621 O602 0.1(4) . . . . ?
C618 O601 C621 C622 -179.8(5) . . . . ?
C618 C619 C620 C615 0.0(2) . . . . ?
C620 C615 C616 C617 0.00(17) . . . . ?
C621 O601 C618 C617 77(3) . . . . ?
C621 O601 C618 C619 -103(3) . . . . ?
C621 C622 C623 C624 54(3) . . . . ?
C622 C623 C624 C625 -177(100) . . . . ?
Ni1D O18D C31D N5D 16(4) 2_666 . . . ?
Ni1D O18D C31D C32D -164(3) 2_666 . . . ?
Ni1D O19D C36D N6D -149.7(18) 2_666 . . . ?
Ni1D O19D C36D C37D 25(5) 2_666 . . . ?
Ni1D O1D C1D O2D 10(6) . . . . ?
Ni1D O1D C1D C2D -171(3) . . . . ?
Ni1D O6D C13D O7D -158(4) . . . . ?
Ni1D O6D C13D C14D 32(6) . . . . ?
Ni1D O21D C41D O20D 6(8) 2_666 . . . ?
Ni1D O21D C41D C42D -172(3) 2_666 . . . ?
Ni2D N501 C501 C502 169.1(10) . . . . ?
Ni2D N501 C505 C504 -169.1(10) . . . . ?
Ni2D O4D C3D N1D -179.7(17) . . . . ?
Ni2D O4D C3D C4D -3(5) . . . . ?
Ni2D O5D C8D N2D 20(4) . . . . ?
Ni2D O5D C8D C9D -157(2) . . . . ?
Ni2D O2D C1D O1D -15(6) . . . . ?
Ni2D O2D C1D C2D 167(3) . . . . ?
Ni2D O6D C13D O7D -14(7) . . . . ?
Ni2D O6D C13D C14D 177(3) . . . . ?
Ni3D O4D C3D N1D 26(4) . . . . ?
Ni3D O4D C3D C4D -158(3) . . . . ?
Ni3D O5D C8D N2D -177.9(15) . . . . ?
Ni3D O5D C8D C9D 5(5) . . . . ?
Ni3D O7D C13D O6D 25(7) . . . . ?
Ni3D O7D C13D C14D -166(3) . . . . ?
Ni3D O8D C15D O9D -4(6) . . . . ?
Ni3D O8D C15D C16D 179(3) . . . . ?
Ni3D O13D C27D O14D 145(4) . . . . ?
Ni3D O13D C27D C28D -41(6) . . . . ?
Ni4D N601 C601 C602 -157.1(9) . . . . ?
Ni4D N601 C605 C604 157.2(9) . . . . ?
Ni4D O11D C17D N3D -178.0(14) . . . . ?
Ni4D O11D C17D C18D -5(4) . . . . ?
Ni4D O12D C22D N4D -35(4) . . . . ?
Ni4D O12D C22D C23D 143(2) . . . . ?
Ni4D O9D C15D O8D 8(6) . . . . ?
Ni4D O9D C15D C16D -175(3) . . . . ?
Ni4D O13D C27D O14D 4(7) . . . . ?
Ni4D O13D C27D C28D 178(2) . . . . ?
Ni5D O11D C17D N3D -24(4) . . . . ?
Ni5D O11D C17D C18D 149(2) . . . . ?
Ni5D O12D C22D N4D 173.2(14) . . . . ?
Ni5D O12D C22D C23D -10(5) . . . . ?
Ni5D O14D C27D O13D -7(7) . . . . ?
Ni5D O14D C27D C28D 180(3) . . . . ?
Ni5D O15D C29D O16D 8(6) . . . . ?
Ni5D O15D C29D C30D -169(2) . . . . ?
Ni5D O20D C41D O21D -141(4) . . . . ?
Ni5D O20D C41D C42D 37(6) . . . . ?
Ni6D N401 C401 C402 -160.3(9) 2_666 . . . ?
Ni6D N401 C405 C404 160.1(9) 2_666 . . . ?
Ni6D O18D C31D N5D 179.3(18) . . . . ?
Ni6D O18D C31D C32D 0(5) . . . . ?
Ni6D O19D C36D N6D 33(4) . . . . ?
Ni6D O19D C36D C37D -152(2) . . . . ?
Ni6D O16D C29D O15D -12(6) . . . . ?
Ni6D O16D C29D C30D 165(3) . . . . ?
Ni6D O20D C41D O21D -1(7) . . . . ?
Ni6D O20D C41D C42D 177(3) . . . . ?
O4D C3D C4D C5D 179(3) . . . . ?
N1D C3D C4D C5D -5(5) . . . . ?
C3D N1D C7D Cl1D 179.1(18) . . . . ?
C3D N1D C7D C6D 2(3) . . . . ?
C3D C4D C5D C6D 0(5) . . . . ?
C4D C5D C6D C7D 6(5) . . . . ?
C5D C6D C7D Cl1D 176(2) . . . . ?
C5D C6D C7D N1D -7(4) . . . . ?
C7D N1D C3D O4D -180(2) . . . . ?
C7D N1D C3D C4D 4(4) . . . . ?
O5D C8D C9D C10D -170(3) . . . . ?
N2D C8D C9D C10D 13(5) . . . . ?
C8D N2D C12D Cl2D 177.7(17) . . . . ?
C8D N2D C12D C11D -5(3) . . . . ?
C8D C9D C10D C11D -14(5) . . . . ?
C9D C10D C11D C12D 6(5) . . . . ?
C10D C11D C12D Cl2D -179(2) . . . . ?
C10D C11D C12D N2D 4(4) . . . . ?
C12D N2D C8D O5D 179(2) . . . . ?
C12D N2D C8D C9D -4(4) . . . . ?
O11D C17D C18D C19D -174(3) . . . . ?
N3D C17D C18D C19D -2(4) . . . . ?
C17D N3D C21D Cl3D 176.9(16) . . . . ?
C17D N3D C21D C20D -3(2) . . . . ?
C17D C18D C19D C20D -1(5) . . . . ?
C18D C19D C20D C21D 1(4) . . . . ?
C19D C20D C21D Cl3D -178.9(19) . . . . ?
C19D C20D C21D N3D 1(3) . . . . ?
C21D N3D C17D O11D 176.4(19) . . . . ?
C21D N3D C17D C18D 3(3) . . . . ?
O12D C22D C23D C24D -174(3) . . . . ?
N4D C22D C23D C24D 3(5) . . . . ?
C22D N4D C26D Cl4D 178.6(16) . . . . ?
C22D N4D C26D C25D -6(2) . . . . ?
C22D C23D C24D C25D 1(5) . . . . ?
C23D C24D C25D C26D -7(4) . . . . ?
C24D C25D C26D Cl4D -175(2) . . . . ?
C24D C25D C26D N4D 10(3) . . . . ?
C26D N4D C22D O12D 177(2) . . . . ?
C26D N4D C22D C23D -1(3) . . . . ?
O18D C31D C32D C33D 177(3) . . . . ?
N5D C31D C32D C33D -3(5) . . . . ?
C31D N5D C35D Cl5D -179.9(17) . . . . ?
C31D N5D C35D C34D 4(3) . . . . ?
C31D C32D C33D C34D -4(5) . . . . ?
C32D C33D C34D C35D 10(5) . . . . ?
C33D C34D C35D Cl5D 175(2) . . . . ?
C33D C34D C35D N5D -10(4) . . . . ?
C35D N5D C31D O18D -177(2) . . . . ?
C35D N5D C31D C32D 2(4) . . . . ?
O19D C36D C37D C38D -166(3) . . . . ?
N6D C36D C37D C38D 8(5) . . . . ?
C36D N6D C40D Cl6D 178.2(16) . . . . ?
C36D N6D C40D C39D -6(3) . . . . ?
C36D C37D C38D C39D -7(5) . . . . ?
C37D C38D C39D C40D 0(5) . . . . ?
C38D C39D C40D Cl6D -177(2) . . . . ?
C38D C39D C40D N6D 7(4) . . . . ?
C40D N6D C36D O19D 173(2) . . . . ?
C40D N6D C36D C37D -2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1551 electrons were 
found in a volume of 8756Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
70[C2H3N] per Asymmetric Unit 
which account for 1540 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.788 -0.485 -0.729 8706.0 1551.1 '70 acetonitrile'
2 0.167 0.245 0.523 9.8 0.0 ?
3 0.276 0.133 0.320 15.2 0.0 ?
4 0.724 0.867 0.680 15.2 0.0 ?
5 0.833 0.755 0.477 9.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.791
_vrf_PLAT084_tb095_c2_col11_0    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: The data are weak and the structure poorly defined, which results
in a poor fit to weak reflections.
;
_vrf_PLAT202_tb095_c2_col11_0    
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........        240 Check 
RESPONSE: In order to maintain a reasonable data-to-parameter ratio for the 
low resolution data-set, it was decided to refine the pivalate carbon atoms 
isotropically in order to reduce the number of parameters.
;
_vrf_PLAT241_tb095_c2_col11_0    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O14 Check 
RESPONSE: There is some localised disorder around the edges of the rings, 
which is not uncommon with these systems. Adequate modelling this disorder 
would result in overparameterisation of the model due to the low resolution of 
the data. Therefore, the average position for these disordered atoms was 
taken and the atomic displacement parameters refined with large apparent 
thermal motion to account for these poorly defined regions of electron density
;
_vrf_PLAT242_tb095_c2_col11_0    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: Pivot atoms for the t-butyl moieties of the pivalate groups have 
a low Ueq compared to their neighbours as the neighbours are methyl groups
of the t-butyl moieties and have been modelled with large atomic 
displacement parameters, indicative of statistical disorder of these groups 
within the crystal.
;
_vrf_PLAT341_tb095_c2_col11_0    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03117 Ang.  
RESPONSE: There is a large amount of noise in the residual electron density 
map around the disordered pivalate moieties. This results in a low average 
precision for all C-C bonds. However, the validity of the model is not 
impinged by this low precision.
;
_vrf_PLAT910_tb095_c2_col11_0    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note  
RESPONSE: These reflections were masked by the beamstop region on the detector.
Further experiments were not performed to measure these missing reflections due
to the high completeness for the data already achieved.
;
_vrf_PLAT934_tb095_c2_col11_0    
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          5 Check 
RESPONSE: While PLATON calculates outliers with (Iobs-Icalc)/Sigma(W) > 10,
these are not readily identified from the SHELX LST output (with no reflections
calculated to be (Iobs-Icalc)/Sigma(W) > 9). Therefore, they were not omitted
from the refinement.
;
_vrf_THETM01_tb095_c2_col11_0    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the sample are very weakly diffracting. The data were 
truncated to the observable limit.
;
####################################################################### 
# 
# 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_rrepw297
_audit_block_doi                 10.5517/ccdc.csd.cc2fxq47
_database_code_depnum_ccdc_archive 'CCDC 2261919'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-h8jrr 2023
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C180 H210 Cl12 N24 Ni12 O42 S6, 6(C80 H144 Cr7 F8 Ni O32)'
_chemical_formula_sum            'C660 H1074 Cl12 Cr42 F48 N24 Ni18 O234 S6'
_chemical_formula_weight         17859.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr7Ni12N2C100H200F8O40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   30.4038(11)
_cell_length_b                   32.5701(12)
_cell_length_c                   33.5359(13)
_cell_angle_alpha                64.809(4)
_cell_angle_beta                 75.396(3)
_cell_angle_gamma                78.083(3)
_cell_volume                     28893(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19469
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      34.6830
_cell_measurement_theta_min      1.5960
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9318
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        38.441
_diffrn_reflns_theta_max         38.441
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  30.00   1.00    6.00    --    5.00  37.00  -3.00   25
  2  ω    -44.00 -19.00   1.00    6.00    --    5.00 -37.00-159.00   25
  3  ω    -55.00  -7.00   1.00    6.00    --  -46.20 -37.00-159.00   48
  4  ω    -16.00   9.00   1.00    6.00    --  -46.20  37.00  -3.00   25
  5  ω    -24.00  37.00   1.00    6.00    --  -46.20  76.00 120.00   61
  6  ω    -79.00 -24.00   1.00    6.00    --  -46.20  60.00  39.79   55
  7  ω     18.00  43.00   1.00    6.00    --  -46.20  60.00  39.79   25
  8  ω    -37.00  -7.00   1.00    6.00    --  -46.20 -76.00-180.00   30
  9  ω    -13.00  42.00   1.00    6.00    --  -46.20  76.00  90.00   55
 10  ω    -46.00 -19.00   1.00    6.00    --  -46.20 -76.00-120.00   27
 11  ω    -15.00  12.00   1.00    6.00    --  -46.20  76.00-180.00   27
 12  ω    -86.00  43.00   1.00    6.00    --  -46.20  76.00-150.00  129
 13  ω    -85.00 -14.00   1.00    6.00    --  -46.20 -63.00 -82.97   71
 14  ω    -85.00 -54.00   1.00    6.00    --  -46.20  76.00   0.00   31
 15  ω    -50.00 -23.00   1.00    6.00    --  -46.20  76.00   0.00   27
 16  ω    -66.00 -33.00   1.00    6.00    --  -46.20 -38.00  60.00   33
 17  ω    -37.00  42.00   1.00    6.00    --  -46.20  60.00-109.52   79
 18  ω    -87.00 -54.00   1.00    6.00    --  -46.20  76.00 -90.00   33
 19  ω    -18.00   7.00   1.00    6.00    --  -46.20  76.00 -90.00   25
 20  ω    -22.00  38.00   1.00    6.00    --  -46.20  57.00-180.00   60
 21  ω    -82.00   3.00   1.00    6.00    --  -46.20  38.00  90.00   85
 22  ω    -78.00 -44.00   1.00    6.00    --  -46.20  57.00-150.00   34
 23  ω    -70.00 -45.00   1.00    6.00    --  -46.20  57.00 -60.00   25
 24  ω   -109.00 -82.00   1.00    6.00    --  -46.20 -57.00 150.00   27
 25  ω    -80.00   8.00   1.00    6.00    --  -46.20  76.00  60.00   88
 26  ω    -86.00  36.00   1.00    6.00    --  -46.20  76.00 150.00  122
 27  ω    -82.00 -34.00   1.00    6.00    --  -46.20  76.00 120.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470721000
_diffrn_orient_matrix_UB_12      -0.0072611000
_diffrn_orient_matrix_UB_13      -0.0036857000
_diffrn_orient_matrix_UB_21      0.0113637000
_diffrn_orient_matrix_UB_22      -0.0520133000
_diffrn_orient_matrix_UB_23      0.0238661000
_diffrn_orient_matrix_UB_31      -0.0207959000
_diffrn_orient_matrix_UB_32      0.0031135000
_diffrn_orient_matrix_UB_33      0.0456713000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17172
_reflns_number_total             31738
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     46.05
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3463
_refine_ls_number_reflns         31738
_refine_ls_number_restraints     23682
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.1270
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3628
_refine_ls_wR_factor_ref         0.4048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{Cr1A, Ni1A}
{Cr2A, Ni2A}
{Cr3A, Ni3A}
{Cr4A, Ni4A}
{Cr5A, Ni5A}
{Cr6A, Ni6A}
{Cr7A, Ni7A}
{Cr8A, Ni8A}
{Cr1B, Ni1B}
{Cr2B, Ni2B}
{Cr3B, Ni3B}
{Cr4B, Ni4B}
{Cr5B, Ni5B}
{Cr6B, Ni6B}
{Cr7B, Ni7B}
{Cr8B, Ni8B}
{Cr1C, Ni1C}
{Cr2C, Ni2C}
{Cr3C, Ni3C}
{Cr4C, Ni4C}
{Cr5C, Ni5C}
{Cr6C, Ni6C}
{Cr7C, Ni7C}
{Cr8C, Ni8C}
3. Restrained distances
 C116-C113
 2.78 with sigma of 0.02
 S101-C113
 1.78 with sigma of 0.02
 S101-C116
 1.76 with sigma of 0.02
 C216-C213
 2.78 with sigma of 0.02
 S201-C213
 1.78 with sigma of 0.02
 S201-C216
 1.76 with sigma of 0.02
 C316-C313
 2.78 with sigma of 0.02
 S301-C313
 1.78 with sigma of 0.02
 S301-C316
 1.76 with sigma of 0.02
4. Restrained planarity
 Cl1D, O1D, N1D, C1D, C2D, C3D, C4D, C5D
 with sigma of 0.1
 Cl2D, O2D, N2D, C6D, C7D, C8D, C9D, C10D
 with sigma of 0.1
 Cl3D, O8D, N3D, C15D, C16D, C17D, C18D, C19D
 with sigma of 0.1
 Cl4D, O9D, N4D, C20D, C21D, C22D, C23D, C24D
 with sigma of 0.1
 Cl5D, O15D, N5D, C29D, C30D, C31D, C32D, C33D
 with sigma of 0.1
 Cl6D, O16D, N6D, C34D, C35D, C36D, C37D, C38D
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cr1A) = Uanis(Ni1A)
Uanis(Cr2A) = Uanis(Ni2A)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Cr7A) = Uanis(Ni7A)
Uanis(Cr8A) = Uanis(Ni8A)
Uanis(Cr1B) = Uanis(Ni1B)
Uanis(Cr2B) = Uanis(Ni2B)
Uanis(Cr3B) = Uanis(Ni3B)
Uanis(Cr4B) = Uanis(Ni4B)
Uanis(Cr5B) = Uanis(Ni5B)
Uanis(Cr6B) = Uanis(Ni6B)
Uanis(Cr7B) = Uanis(Ni7B)
Uanis(Cr8B) = Uanis(Ni8B)
Uanis(Cr1C) = Uanis(Ni1C)
Uanis(Cr2C) = Uanis(Ni2C)
Uanis(Cr3C) = Uanis(Ni3C)
Uanis(Cr4C) = Uanis(Ni4C)
Uanis(Cr5C) = Uanis(Ni5C)
Uanis(Cr6C) = Uanis(Ni6C)
Uanis(Cr7C) = Uanis(Ni7C)
Uanis(Cr8C) = Uanis(Ni8C)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{S101, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109, C110,
C111, C112, C113, C114, C115, C116} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S201, N201, N202, C201, C202, C203, C204, C205, C206, C207, C208, C209, C210,
C211, C212, C213, C214, C215, C216}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C6A, C7A, C8A, C9A, C10A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C36A, C37A, C38A, C39A, C40A}
{S101, N101, N102, C101, C102, C103, C104, C105, C106, C107, C108, C109, C110,
C111, C112, C113, C114, C115, C116} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S301, N301, N302, C301, C302, C303, C304, C305, C306, C307, C308, C309, C310,
C311, C312, C313, C314, C315, C316}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C21A, C22A, C23A, C24A, C25A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C11A, C12A, C13A, C14A, C15A}
{O3D, O4D, C11D, C12D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19D, O20D, C41D, C42D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C16A, C17A, C18A, C19A, C20A}
{O3D, O4D, C11D, C12D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5D, O6D, C13D, C14D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C26A, C27A, C28A, C29A, C30A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C51A, C52A, C53A, C54A, C55A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C31A, C32A, C33A, C34A, C35A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31B, O32B, C76B, C77B, C78B, C79B, C80B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C41A, C42A, C43A, C44A, C45A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7B, O8B, C16B, C17B, C18B, C19B, C20B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C46A, C47A, C48A, C49A, C50A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, O2B, C1B, C2B, C3B, C4B, C5B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23A, O24A, C56A, C57A, C58A, C59A, C60A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19B, O20B, C46B, C47B, C48B, C49B, C50B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C61A, C62A, C63A, C64A, C65A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11C, O12C, C26C, C27C, C28C, C29C, C30C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C71A, C72A, C73A, C74A, C75A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13B, O14B, C31B, C32B, C33B, C34B, C35B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C76A, C77A, C78A, C79A, C80A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27C, O28C, C66C, C67C, C68C, C69C, C70C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3B, O4B, C6B, C7B, C8B, C9B, C10B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31C, O32C, C76C, C77C, C78C, C79C, C80C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5B, O6B, C11B, C12B, C13B, C14B, C15B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25B, O26B, C61B, C62B, C63B, C64B, C65B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9B, O10B, C21B, C22B, C23B, C24B, C25B}
{O3D, O4D, C11D, C12D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O12D, O13D, C27D, C28D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11B, O12B, C26B, C27B, C28B, C29B, C30B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23C, O24C, C56C, C57C, C58C, C59C, C60C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15B, O16B, C36B, C37B, C38B, C39B, C40B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5C, O6C, C11C, C12C, C13C, C14C, C15C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17B, O18B, C41B, C42B, C43B, C44B, C45B}
{Cl1D, O1D, N1D, C1D, C2D, C3D, C4D, C5D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl3D, O8D, N3D, C15D, C16D, C17D, C18D, C19D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21B, O22B, C51B, C52B, C53B, C54B, C55B}
{Cl1D, O1D, N1D, C1D, C2D, C3D, C4D, C5D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5D, O15D, N5D, C29D, C30D, C31D, C32D, C33D}
{O3D, O4D, C11D, C12D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17D, O18D, C39D, C40D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17C, O18C, C41C, C42C, C43C, C44C, C45C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27B, O28B, C66B, C67B, C68B, C69B, C70B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21C, O22C, C51C, C52C, C53C, C54C, C55C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29B, O30B, C71B, C72B, C73B, C74B, C75B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25C, O26C, C61C, C62C, C63C, C64C, C65C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1C, O2C, C1C, C2C, C3C, C4C, C5C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29C, O30C, C71C, C72C, C73C, C74C, C75C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3C, O4C, C6C, C7C, C8C, C9C, C10C}
{Cl1D, O1D, N1D, C1D, C2D, C3D, C4D, C5D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl2D, O2D, N2D, C6D, C7D, C8D, C9D, C10D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7C, O8C, C16C, C17C, C18C, C19C, C20C}
{Cl1D, O1D, N1D, C1D, C2D, C3D, C4D, C5D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4D, O9D, N4D, C20D, C21D, C22D, C23D, C24D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9C, O10C, C21C, C22C, C23C, C24C, C25C}
{Cl1D, O1D, N1D, C1D, C2D, C3D, C4D, C5D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl6D, O16D, N6D, C34D, C35D, C36D, C37D, C38D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13C, O14C, C31C, C32C, C33C, C34C, C35C}
{O3D, O4D, C11D, C12D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10D, O11D, C25D, C26D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15C, O16C, C36C, C37C, C38C, C39C, C40C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19C, O20C, C46C, C47C, C48C, C49C, C50C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23B, O24B, C56B, C57B, C58B, C59B, C60B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27A, O28A, C66A, C67A, C68A, C69A, C70A}
8. Others
 Fixed Sof: Cr1A(0.875) Cr2A(0.875) Cr3A(0.875) Cr4A(0.875) Cr5A(0.875)
 Cr6A(0.875) Cr7A(0.875) Cr8A(0.875) Ni1A(0.125) Ni2A(0.125) Ni3A(0.125)
 Ni4A(0.125) Ni5A(0.125) Ni6A(0.125) Ni7A(0.125) Ni8A(0.125) Cr1B(0.875)
 Cr2B(0.875) Cr3B(0.875) Cr4B(0.875) Cr5B(0.875) Cr6B(0.875) Cr7B(0.875)
 Cr8B(0.875) Ni1B(0.125) Ni2B(0.125) Ni3B(0.125) Ni4B(0.125) Ni5B(0.125)
 Ni6B(0.125) Ni7B(0.125) Ni8B(0.125) Cr1C(0.875) Cr2C(0.875) Cr3C(0.875)
 Cr4C(0.875) Cr5C(0.875) Cr6C(0.875) Cr7C(0.875) Cr8C(0.875) Ni1C(0.125)
 Ni2C(0.125) Ni3C(0.125) Ni4C(0.125) Ni5C(0.125) Ni6C(0.125) Ni7C(0.125)
 Ni8C(0.125)
9.a Secondary CH2 refined with riding coordinates:
 N102(H10J,H10K), C106(H10L,H10M), C107(H10N,H10O), C108(H10P,H10Q), C109(H10R,
 H10S), N202(H20J,H20K), C206(H20L,H20M), C207(H20N,H20O), C208(H20P,H20Q),
 C209(H20R,H20S), N302(H30J,H30K), C306(H30L,H30M), C307(H30N,H30O), C308(H30P,
 H30Q), C309(H30R,H30S), O7D(H7DA,H7DB), O14D(H14J,H14K), O21D(H21D,H21E)
9.b Me refined with riding coordinates:
 C116(H11A,H11B,H11C), C216(H21A,H21B,H21C), C316(H31A,H31B,H31C), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C15A(H15A,H15B,H15C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C),
 C20A(H20A,H20B,H20C), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C25A(H25A,
 H25B,H25C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C38A(H38A,
 H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C43A(H43A,H43B,H43C),
 C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C48A(H48A,H48B,H48C), C49A(H49A,
 H49B,H49C), C50A(H50A,H50B,H50C), C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C),
 C55A(H55A,H55B,H55C), C58A(H58A,H58B,H58C), C59A(H59A,H59B,H59C), C60A(H60A,
 H60B,H60C), C63A(H63A,H63B,H63C), C64A(H64A,H64B,H64C), C65A(H65A,H65B,H65C),
 C68A(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C73A(H73A,
 H73B,H73C), C74A(H74A,H74B,H74C), C75A(H75A,H75B,H75C), C78A(H78A,H78B,H78C),
 C79A(H79A,H79B,H79C), C80A(H80A,H80B,H80C), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,
 H4BC), C5B(H5BA,H5BB,H5BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C10B(H10D,H10E,H10F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,
 H15E,H15F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C28B(H28D,
 H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C33B(H33D,H33E,H33F),
 C34B(H34D,H34E,H34F), C35B(H35D,H35E,H35F), C38B(H38D,H38E,H38F), C39B(H39D,
 H39E,H39F), C40B(H40D,H40E,H40F), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F),
 C45B(H45D,H45E,H45F), C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C50B(H50D,
 H50E,H50F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F),
 C58B(H58D,H58E,H58F), C59B(H59D,H59E,H59F), C60B(H60D,H60E,H60F), C63B(H63D,
 H63E,H63F), C64B(H64D,H64E,H64F), C65B(H65D,H65E,H65F), C68B(H68D,H68E,H68F),
 C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F), C73B(H73D,H73E,H73F), C74B(H74D,
 H74E,H74F), C75B(H75D,H75E,H75F), C78B(H78D,H78E,H78F), C79B(H79D,H79E,H79F),
 C80B(H80D,H80E,H80F), C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,
 H5CC), C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I),
 C13C(H13G,H13H,H13I), C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I), C18C(H18G,
 H18H,H18I), C19C(H19G,H19H,H19I), C20C(H20G,H20H,H20I), C23C(H23G,H23H,H23I),
 C24C(H24G,H24H,H24I), C25C(H25G,H25H,H25I), C28C(H28G,H28H,H28I), C29C(H29G,
 H29H,H29I), C30C(H30G,H30H,H30I), C33C(H33G,H33H,H33I), C34C(H34G,H34H,H34I),
 C35C(H35G,H35H,H35I), C38C(H38G,H38H,H38I), C39C(H39G,H39H,H39I), C40C(H40G,
 H40H,H40I), C43C(H43G,H43H,H43I), C44C(H44G,H44H,H44I), C45C(H45G,H45H,H45I),
 C48C(H48G,H48H,H48I), C49C(H49G,H49H,H49I), C50C(H50G,H50H,H50I), C53C(H53G,
 H53H,H53I), C54C(H54G,H54H,H54I), C55C(H55G,H55H,H55I), C58C(H58G,H58H,H58I),
 C59C(H59G,H59H,H59I), C60C(H60G,H60H,H60I), C63C(H63G,H63H,H63I), C64C(H64G,
 H64H,H64I), C65C(H65G,H65H,H65I), C68C(H68G,H68H,H68I), C69C(H69G,H69H,H69I),
 C70C(H70G,H70H,H70I), C73C(H73G,H73H,H73I), C74C(H74G,H74H,H74I), C75C(H75G,
 H75H,H75I), C78C(H78G,H78H,H78I), C79C(H79G,H79H,H79I), C80C(H80G,H80H,H80I),
 C12D(H12A,H12B,H12C), C14D(H14L,H14M,H14N), C26D(H26A,H26B,H26C), C28D(H28J,
 H28K,H28L), C40D(H40J,H40K,H40L), C42D(H42A,H42B,H42C)
9.c Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C104(H104), C105(H105), C111(H111), C112(H112),
 C114(H114), C115(H115), C201(H201), C202(H202), C204(H204), C205(H205),
 C211(H211), C212(H212), C214(H214), C215(H215), C301(H301), C302(H302),
 C304(H304), C305(H305), C311(H311), C312(H312), C314(H314), C315(H315),
 C2D(H2D), C3D(H3D), C4D(H4D), C7D(H7D), C8D(H8D), C9D(H9D), C16D(H16D),
 C17D(H17D), C18D(H18J), C21D(H21F), C22D(H22D), C23D(H23J), C30D(H30T),
 C31D(H31D), C32D(H32D), C35D(H35J), C36D(H36D), C37D(H37D)
9.d Fitted hexagon refined as free rotating group:
 C110(C111,C112,C113,C114,C115), C210(C211,C212,C213,C214,C215), C310(C311,
 C312,C313,C314,C315)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
S101 S 0.4224(4) 0.9085(4) 0.1440(5) 0.313(7) Uani 1 1 d D U . . .
N101 N 0.8028(6) 0.6605(6) 0.3687(6) 0.117(5) Uani 1 1 d D U . . .
N102 N 0.6050(5) 0.7657(6) 0.2378(6) 0.132(6) Uani 1 1 d D U . . .
H10J H 0.617486 0.792053 0.228719 0.158 Uiso 1 1 calc R U . . .
H10K H 0.583885 0.762940 0.263202 0.158 Uiso 1 1 calc R U . . .
C101 C 0.7614(7) 0.6765(8) 0.3805(7) 0.137(6) Uani 1 1 d D U . . .
H101 H 0.753818 0.681279 0.407615 0.164 Uiso 1 1 calc R U . . .
C102 C 0.7275(7) 0.6872(8) 0.3557(7) 0.136(6) Uani 1 1 d D U . . .
H102 H 0.699035 0.703362 0.363043 0.163 Uiso 1 1 calc R U . . .
C103 C 0.7355(7) 0.6741(8) 0.3206(8) 0.136(6) Uani 1 1 d D U . . .
C104 C 0.7787(6) 0.6557(7) 0.3085(7) 0.121(6) Uani 1 1 d D U . . .
H104 H 0.786443 0.646288 0.284141 0.145 Uiso 1 1 calc R U . . .
C105 C 0.8100(7) 0.6516(7) 0.3325(6) 0.125(6) Uani 1 1 d D U . . .
H105 H 0.840525 0.641224 0.322264 0.150 Uiso 1 1 calc R U . . .
C106 C 0.6992(7) 0.6831(7) 0.2944(8) 0.149(7) Uani 1 1 d D U . . .
H10L H 0.714989 0.679620 0.266150 0.179 Uiso 1 1 calc R U . . .
H10M H 0.680116 0.657626 0.311271 0.179 Uiso 1 1 calc R U . . .
C107 C 0.6679(7) 0.7238(7) 0.2817(7) 0.130(6) Uani 1 1 d D U . . .
H10N H 0.685481 0.750386 0.268776 0.156 Uiso 1 1 calc R U . . .
H10O H 0.646779 0.724886 0.309080 0.156 Uiso 1 1 calc R U . . .
C108 C 0.6401(6) 0.7286(7) 0.2488(7) 0.128(6) Uani 1 1 d D U . . .
H10P H 0.661492 0.730499 0.220546 0.154 Uiso 1 1 calc R U . . .
H10Q H 0.625773 0.700034 0.260366 0.154 Uiso 1 1 calc R U . . .
C109 C 0.5817(7) 0.7698(8) 0.2038(8) 0.154(7) Uani 1 1 d D U . . .
H10R H 0.571750 0.739725 0.211983 0.185 Uiso 1 1 calc R U . . .
H10S H 0.604244 0.776394 0.175383 0.185 Uiso 1 1 calc R U . . .
C110 C 0.5418(6) 0.8042(7) 0.1948(8) 0.219(9) Uani 1 1 d DG U . . .
C111 C 0.5484(5) 0.8460(8) 0.1590(8) 0.281(11) Uani 1 1 d DG U . . .
H111 H 0.578497 0.853110 0.143864 0.337 Uiso 1 1 calc R U . . .
C112 C 0.5110(6) 0.8774(6) 0.1455(7) 0.309(12) Uani 1 1 d DG U . . .
H112 H 0.515468 0.905943 0.121046 0.371 Uiso 1 1 calc R U . . .
C113 C 0.4669(5) 0.8670(6) 0.1677(7) 0.300(10) Uani 1 1 d DG U . . .
C114 C 0.4603(5) 0.8252(7) 0.2034(7) 0.297(11) Uani 1 1 d DG U . . .
H114 H 0.430200 0.818106 0.218596 0.357 Uiso 1 1 calc R U . . .
C115 C 0.4977(7) 0.7938(6) 0.2170(7) 0.275(11) Uani 1 1 d DG U . . .
H115 H 0.493229 0.765273 0.241414 0.330 Uiso 1 1 calc R U . . .
C116 C 0.3733(6) 0.8880(12) 0.1849(10) 0.347(18) Uani 1 1 d D U . . .
H11A H 0.345923 0.908464 0.175457 0.520 Uiso 1 1 calc R U . . .
H11B H 0.370411 0.857241 0.188164 0.520 Uiso 1 1 calc R U . . .
H11C H 0.376336 0.886934 0.213759 0.520 Uiso 1 1 calc R U . . .
S201 S 0.5630(6) 0.9564(6) 0.8214(5) 0.390(8) Uani 1 1 d D U . . .
N201 N 0.8310(5) 0.6586(6) 0.6129(6) 0.112(5) Uani 1 1 d D U . . .
N202 N 0.7018(6) 0.8459(6) 0.6906(5) 0.149(6) Uani 1 1 d D U . . .
H20J H 0.711159 0.828915 0.717200 0.179 Uiso 1 1 calc R U . . .
H20K H 0.674979 0.836523 0.692030 0.179 Uiso 1 1 calc R U . . .
C201 C 0.8185(6) 0.6949(7) 0.5793(6) 0.111(6) Uani 1 1 d D U . . .
H201 H 0.818620 0.692120 0.552203 0.133 Uiso 1 1 calc R U . . .
C202 C 0.8054(7) 0.7369(7) 0.5816(6) 0.122(6) Uani 1 1 d D U . . .
H202 H 0.796896 0.762645 0.556351 0.147 Uiso 1 1 calc R U . . .
C203 C 0.8046(7) 0.7413(7) 0.6206(7) 0.123(6) Uani 1 1 d D U . . .
C204 C 0.8145(7) 0.7025(7) 0.6559(6) 0.129(6) Uani 1 1 d D U . . .
H204 H 0.810860 0.702964 0.684681 0.154 Uiso 1 1 calc R U . . .
C205 C 0.8294(7) 0.6633(7) 0.6499(6) 0.121(6) Uani 1 1 d D U . . .
H205 H 0.839443 0.637364 0.674155 0.145 Uiso 1 1 calc R U . . .
C206 C 0.7865(7) 0.7851(6) 0.6258(6) 0.135(7) Uani 1 1 d D U . . .
H20L H 0.811623 0.794416 0.632917 0.162 Uiso 1 1 calc R U . . .
H20M H 0.781637 0.807892 0.595796 0.162 Uiso 1 1 calc R U . . .
C207 C 0.7457(7) 0.7908(7) 0.6572(6) 0.132(7) Uani 1 1 d D U . . .
H20N H 0.749758 0.769219 0.687899 0.158 Uiso 1 1 calc R U . . .
H20O H 0.719522 0.782760 0.650490 0.158 Uiso 1 1 calc R U . . .
C208 C 0.7348(7) 0.8378(7) 0.6560(7) 0.140(7) Uani 1 1 d D U . . .
H20P H 0.763618 0.847932 0.655252 0.168 Uiso 1 1 calc R U . . .
H20Q H 0.724659 0.857776 0.627282 0.168 Uiso 1 1 calc R U . . .
C209 C 0.6936(9) 0.8939(8) 0.6842(7) 0.187(8) Uani 1 1 d D U . . .
H20R H 0.683424 0.911565 0.655112 0.224 Uiso 1 1 calc R U . . .
H20S H 0.723444 0.903637 0.681226 0.224 Uiso 1 1 calc R U . . .
C210 C 0.6609(7) 0.9082(8) 0.7177(6) 0.235(8) Uani 1 1 d DG U . . .
C211 C 0.6740(6) 0.8999(8) 0.7576(8) 0.276(9) Uani 1 1 d DG U . . .
H211 H 0.703307 0.884458 0.763137 0.332 Uiso 1 1 calc R U . . .
C212 C 0.6441(8) 0.9141(9) 0.7894(6) 0.301(10) Uani 1 1 d DG U . . .
H212 H 0.653012 0.908402 0.816594 0.362 Uiso 1 1 calc R U . . .
C213 C 0.6011(7) 0.9367(8) 0.7813(7) 0.324(10) Uani 1 1 d DG U . . .
C214 C 0.5880(6) 0.9450(8) 0.7414(8) 0.295(10) Uani 1 1 d DG U . . .
H214 H 0.558694 0.960473 0.735867 0.354 Uiso 1 1 calc R U . . .
C215 C 0.6179(8) 0.9308(8) 0.7096(6) 0.270(10) Uani 1 1 d DG U . . .
H215 H 0.608988 0.936529 0.682410 0.323 Uiso 1 1 calc R U . . .
C216 C 0.5881(16) 1.0061(13) 0.8093(16) 0.44(2) Uani 1 1 d D U . . .
H21A H 0.570635 1.021283 0.829044 0.656 Uiso 1 1 calc R U . . .
H21B H 0.619750 0.997360 0.814150 0.656 Uiso 1 1 calc R U . . .
H21C H 0.587761 1.026968 0.777951 0.656 Uiso 1 1 calc R U . . .
S301 S 0.8089(7) 0.0943(6) 1.2231(4) 0.461(11) Uani 1 1 d D U . . .
N301 N 0.9331(5) 0.3926(6) 0.7670(5) 0.116(5) Uani 1 1 d D U . . .
N302 N 0.8218(7) 0.2614(7) 1.0095(5) 0.156(6) Uani 1 1 d D U . . .
H30J H 0.842649 0.270181 1.018646 0.187 Uiso 1 1 calc R U . . .
H30K H 0.835060 0.235862 1.004406 0.187 Uiso 1 1 calc R U . . .
C301 C 0.9457(7) 0.3547(8) 0.7984(7) 0.140(8) Uani 1 1 d D U . . .
H301 H 0.976378 0.341094 0.794310 0.168 Uiso 1 1 calc R U . . .
C302 C 0.9159(7) 0.3334(8) 0.8375(7) 0.161(8) Uani 1 1 d D U . . .
H302 H 0.924883 0.304018 0.858618 0.193 Uiso 1 1 calc R U . . .
C303 C 0.8730(7) 0.3556(9) 0.8454(7) 0.156(7) Uani 1 1 d D U . . .
C304 C 0.8610(7) 0.3949(7) 0.8113(7) 0.135(7) Uani 1 1 d D U . . .
H304 H 0.830875 0.409986 0.814235 0.162 Uiso 1 1 calc R U . . .
C305 C 0.8916(6) 0.4126(7) 0.7733(6) 0.112(6) Uani 1 1 d D U . . .
H305 H 0.882594 0.440592 0.750318 0.134 Uiso 1 1 calc R U . . .
C306 C 0.8404(7) 0.3382(9) 0.8877(6) 0.184(9) Uani 1 1 d D U . . .
H30L H 0.821628 0.365471 0.891521 0.221 Uiso 1 1 calc R U . . .
H30M H 0.819615 0.322067 0.882422 0.221 Uiso 1 1 calc R U . . .
C307 C 0.8518(7) 0.3093(8) 0.9303(6) 0.129(7) Uani 1 1 d D U . . .
H30N H 0.871914 0.324796 0.937194 0.155 Uiso 1 1 calc R U . . .
H30O H 0.869845 0.281075 0.928046 0.155 Uiso 1 1 calc R U . . .
C308 C 0.8131(7) 0.2960(7) 0.9684(6) 0.128(7) Uani 1 1 d D U . . .
H30P H 0.798856 0.323707 0.974094 0.154 Uiso 1 1 calc R U . . .
H30Q H 0.790109 0.286462 0.958822 0.154 Uiso 1 1 calc R U . . .
C309 C 0.7827(8) 0.2489(8) 1.0463(6) 0.186(8) Uani 1 1 d D U . . .
H30R H 0.760682 0.238026 1.036683 0.224 Uiso 1 1 calc R U . . .
H30S H 0.767509 0.276919 1.050792 0.224 Uiso 1 1 calc R U . . .
C310 C 0.7918(8) 0.2138(7) 1.0900(5) 0.259(10) Uani 1 1 d DG U . . .
C311 C 0.7966(8) 0.2229(6) 1.1255(7) 0.288(10) Uani 1 1 d DG U . . .
H311 H 0.795181 0.253621 1.122183 0.345 Uiso 1 1 calc R U . . .
C312 C 0.8036(9) 0.1872(7) 1.1658(6) 0.334(11) Uani 1 1 d DG U . . .
H312 H 0.806849 0.193417 1.190088 0.401 Uiso 1 1 calc R U . . .
C313 C 0.8057(9) 0.1423(6) 1.1707(5) 0.362(11) Uani 1 1 d DG U . . .
C314 C 0.8009(8) 0.1332(6) 1.1352(6) 0.342(11) Uani 1 1 d DG U . . .
H314 H 0.802304 0.102472 1.138557 0.410 Uiso 1 1 calc R U . . .
C315 C 0.7939(8) 0.1689(8) 1.0949(5) 0.299(10) Uani 1 1 d DG U . . .
H315 H 0.790635 0.162675 1.070651 0.358 Uiso 1 1 calc R U . . .
C316 C 0.8051(19) 0.1247(11) 1.2581(8) 0.45(2) Uani 1 1 d D U . . .
H31A H 0.806372 0.102825 1.288928 0.672 Uiso 1 1 calc R U . . .
H31B H 0.830653 0.143180 1.246834 0.672 Uiso 1 1 calc R U . . .
H31C H 0.776122 0.144708 1.257569 0.672 Uiso 1 1 calc R U . . .
Cr1A Cr 0.71120(15) 0.84984(15) 0.13739(15) 0.1404(15) Uani 0.875 1 d . U P . .
Cr2A Cr 0.70865(16) 0.76834(16) 0.10202(15) 0.1499(16) Uani 0.875 1 d . U P . .
Cr3A Cr 0.65573(14) 0.67385(15) 0.14427(16) 0.1443(15) Uani 0.875 1 d . U P . .
Cr4A Cr 0.58260(16) 0.62183(17) 0.23979(18) 0.1630(17) Uani 0.875 1 d . U P . .
Cr5A Cr 0.51787(16) 0.65431(19) 0.32217(18) 0.1703(17) Uani 0.875 1 d . U P . .
Cr6A Cr 0.52682(16) 0.73332(19) 0.36040(17) 0.1629(17) Uani 0.875 1 d . U P . .
Cr7A Cr 0.57195(13) 0.83449(15) 0.31493(15) 0.1368(15) Uani 0.875 1 d . U P . .
Cr8A Cr 0.65444(14) 0.87888(14) 0.22334(14) 0.1291(14) Uani 0.875 1 d . U P . .
Ni1A Ni 0.71120(15) 0.84984(15) 0.13739(15) 0.1404(15) Uani 0.125 1 d . U P . .
Ni2A Ni 0.70865(16) 0.76834(16) 0.10202(15) 0.1499(16) Uani 0.125 1 d . U P . .
Ni3A Ni 0.65573(14) 0.67385(15) 0.14427(16) 0.1443(15) Uani 0.125 1 d . U P . .
Ni4A Ni 0.58260(16) 0.62183(17) 0.23979(18) 0.1630(17) Uani 0.125 1 d . U P . .
Ni5A Ni 0.51787(16) 0.65431(19) 0.32217(18) 0.1703(17) Uani 0.125 1 d . U P . .
Ni6A Ni 0.52682(16) 0.73332(19) 0.36040(17) 0.1629(17) Uani 0.125 1 d . U P . .
Ni7A Ni 0.57195(13) 0.83449(15) 0.31493(15) 0.1368(15) Uani 0.125 1 d . U P . .
Ni8A Ni 0.65444(14) 0.87888(14) 0.22334(14) 0.1291(14) Uani 0.125 1 d . U P . .
F1A F 0.6782(4) 0.8079(4) 0.1334(4) 0.131(3) Uani 1 1 d . U . . .
F2A F 0.6822(4) 0.7170(4) 0.1517(4) 0.135(3) Uani 1 1 d . U . . .
F3A F 0.6064(4) 0.6755(4) 0.1907(4) 0.141(3) Uani 1 1 d . U . . .
F4A F 0.5744(4) 0.6507(5) 0.2808(4) 0.151(3) Uani 1 1 d . U . . .
F5A F 0.5285(4) 0.7147(5) 0.3137(5) 0.163(3) Uani 1 1 d . U . . .
F6A F 0.5734(4) 0.7691(4) 0.3241(4) 0.132(3) Uani 1 1 d . U . . .
F7A F 0.6024(4) 0.8462(4) 0.2506(4) 0.117(3) Uani 1 1 d . U . . .
F8A F 0.6788(4) 0.8328(4) 0.1991(4) 0.122(3) Uani 1 1 d . U . . .
O1A O 0.7430(6) 0.8683(6) 0.0734(6) 0.180(6) Uani 1 1 d D U . . .
O2A O 0.7323(6) 0.8208(6) 0.0504(5) 0.170(5) Uani 1 1 d D U . . .
C1A C 0.7530(8) 0.8506(8) 0.0469(7) 0.160(7) Uiso 1 1 d D U . . .
C2A C 0.7795(7) 0.8825(7) -0.0009(6) 0.198(10) Uiso 1 1 d D U . . .
C3A C 0.7514(10) 0.9257(9) -0.0190(11) 0.318(19) Uiso 1 1 d D U . . .
H3AA H 0.745636 0.941550 0.001202 0.477 Uiso 1 1 calc R U . . .
H3AB H 0.767500 0.944662 -0.048555 0.477 Uiso 1 1 calc R U . . .
H3AC H 0.722302 0.919892 -0.022029 0.477 Uiso 1 1 calc R U . . .
C4A C 0.8221(8) 0.8905(9) 0.0085(9) 0.220(13) Uiso 1 1 d D U . . .
H4AA H 0.813649 0.907653 0.027778 0.330 Uiso 1 1 calc R U . . .
H4AB H 0.839193 0.861096 0.023618 0.330 Uiso 1 1 calc R U . . .
H4AC H 0.841094 0.908031 -0.019829 0.330 Uiso 1 1 calc R U . . .
C5A C 0.7894(11) 0.8572(10) -0.0294(9) 0.292(18) Uiso 1 1 d D U . . .
H5AA H 0.808304 0.828433 -0.015876 0.438 Uiso 1 1 calc R U . . .
H5AB H 0.760675 0.850632 -0.032475 0.438 Uiso 1 1 calc R U . . .
H5AC H 0.805873 0.875401 -0.059001 0.438 Uiso 1 1 calc R U . . .
O3A O 0.7617(5) 0.8025(6) 0.1583(5) 0.151(4) Uani 1 1 d D U . . .
O4A O 0.7608(5) 0.7525(5) 0.1307(6) 0.161(5) Uani 1 1 d D U . . .
C6A C 0.7752(7) 0.7676(7) 0.1518(8) 0.152(7) Uiso 1 1 d D U . . .
C7A C 0.8276(6) 0.7477(8) 0.1611(8) 0.213(11) Uiso 1 1 d D U . . .
C8A C 0.8584(10) 0.7795(10) 0.1270(10) 0.312(19) Uiso 1 1 d D U . . .
H8AA H 0.850532 0.809210 0.129464 0.467 Uiso 1 1 calc R U . . .
H8AB H 0.889978 0.767750 0.131455 0.467 Uiso 1 1 calc R U . . .
H8AC H 0.855579 0.783071 0.097247 0.467 Uiso 1 1 calc R U . . .
C9A C 0.8272(10) 0.7473(11) 0.2059(8) 0.282(17) Uiso 1 1 d D U . . .
H9AA H 0.821473 0.778739 0.204201 0.423 Uiso 1 1 calc R U . . .
H9AB H 0.803035 0.729699 0.228207 0.423 Uiso 1 1 calc R U . . .
H9AC H 0.856894 0.733332 0.214810 0.423 Uiso 1 1 calc R U . . .
C10A C 0.8359(9) 0.7026(8) 0.1609(9) 0.214(13) Uiso 1 1 d D U . . .
H10A H 0.813733 0.683404 0.184684 0.321 Uiso 1 1 calc R U . . .
H10B H 0.832547 0.704572 0.131769 0.321 Uiso 1 1 calc R U . . .
H10C H 0.866946 0.689250 0.165977 0.321 Uiso 1 1 calc R U . . .
O5A O 0.7412(6) 0.7280(6) 0.0703(6) 0.183(5) Uani 1 1 d D U . . .
O6A O 0.7047(5) 0.6683(5) 0.0976(5) 0.155(5) Uani 1 1 d D U . . .
C11A C 0.7347(7) 0.6908(7) 0.0736(8) 0.162(7) Uiso 1 1 d D U . . .
C12A C 0.7752(7) 0.6691(8) 0.0442(8) 0.223(11) Uiso 1 1 d D U . . .
C13A C 0.8008(9) 0.7047(9) 0.0106(9) 0.248(15) Uiso 1 1 d D U . . .
H13A H 0.780444 0.728357 -0.008158 0.373 Uiso 1 1 calc R U . . .
H13B H 0.814665 0.718120 0.025077 0.373 Uiso 1 1 calc R U . . .
H13C H 0.824949 0.692154 -0.008033 0.373 Uiso 1 1 calc R U . . .
C14A C 0.7524(11) 0.6480(11) 0.0237(11) 0.305(19) Uiso 1 1 d D U . . .
H14A H 0.735184 0.623724 0.047520 0.457 Uiso 1 1 calc R U . . .
H14B H 0.731564 0.671408 0.005374 0.457 Uiso 1 1 calc R U . . .
H14C H 0.775801 0.635040 0.004778 0.457 Uiso 1 1 calc R U . . .
C15A C 0.8029(11) 0.6323(11) 0.0738(11) 0.37(2) Uiso 1 1 d D U . . .
H15A H 0.783487 0.609016 0.095993 0.558 Uiso 1 1 calc R U . . .
H15B H 0.827004 0.618661 0.056088 0.558 Uiso 1 1 calc R U . . .
H15C H 0.816720 0.644627 0.089198 0.558 Uiso 1 1 calc R U . . .
O7A O 0.6584(6) 0.7831(5) 0.0704(5) 0.160(4) Uani 1 1 d D U . . .
O8A O 0.6208(5) 0.7224(5) 0.1011(5) 0.150(4) Uani 1 1 d D U . . .
C16A C 0.6271(7) 0.7617(7) 0.0764(8) 0.156(7) Uiso 1 1 d D U . . .
C17A C 0.5898(8) 0.7889(8) 0.0438(8) 0.224(11) Uiso 1 1 d D U . . .
C18A C 0.5936(12) 0.8374(8) 0.0249(11) 0.33(2) Uiso 1 1 d D U . . .
H18A H 0.624804 0.843029 0.008511 0.496 Uiso 1 1 calc R U . . .
H18B H 0.572007 0.853591 0.004259 0.496 Uiso 1 1 calc R U . . .
H18C H 0.586389 0.848469 0.049029 0.496 Uiso 1 1 calc R U . . .
C19A C 0.6010(13) 0.7707(13) 0.0076(11) 0.39(2) Uiso 1 1 d D U . . .
H19A H 0.631076 0.778773 -0.010705 0.578 Uiso 1 1 calc R U . . .
H19B H 0.601489 0.737382 0.021313 0.578 Uiso 1 1 calc R U . . .
H19C H 0.577744 0.784014 -0.011433 0.578 Uiso 1 1 calc R U . . .
C20A C 0.5454(8) 0.7756(12) 0.0690(11) 0.34(2) Uiso 1 1 d D U . . .
H20A H 0.546238 0.742363 0.080334 0.505 Uiso 1 1 calc R U . . .
H20B H 0.537005 0.785154 0.094189 0.505 Uiso 1 1 calc R U . . .
H20C H 0.522622 0.790276 0.049419 0.505 Uiso 1 1 calc R U . . .
O9A O 0.6297(5) 0.6315(6) 0.1336(5) 0.156(4) Uani 1 1 d D U . . .
O10A O 0.5885(6) 0.5926(6) 0.1988(6) 0.173(5) Uani 1 1 d D U . . .
C21A C 0.6038(9) 0.6032(8) 0.1586(7) 0.164(7) Uiso 1 1 d D U . . .
C22A C 0.5933(8) 0.5720(7) 0.1360(7) 0.181(10) Uiso 1 1 d D U . . .
C23A C 0.6058(9) 0.5935(9) 0.0875(7) 0.222(13) Uiso 1 1 d D U . . .
H23A H 0.587350 0.623164 0.076516 0.332 Uiso 1 1 calc R U . . .
H23B H 0.638264 0.597895 0.079005 0.332 Uiso 1 1 calc R U . . .
H23C H 0.600046 0.573936 0.074200 0.332 Uiso 1 1 calc R U . . .
C24A C 0.5427(8) 0.5691(11) 0.1504(10) 0.299(18) Uiso 1 1 d D U . . .
H24A H 0.526239 0.599349 0.136316 0.448 Uiso 1 1 calc R U . . .
H24B H 0.534356 0.547456 0.141073 0.448 Uiso 1 1 calc R U . . .
H24C H 0.534393 0.558788 0.183048 0.448 Uiso 1 1 calc R U . . .
C25A C 0.6183(10) 0.5276(8) 0.1564(10) 0.276(17) Uiso 1 1 d D U . . .
H25A H 0.607850 0.515581 0.188977 0.414 Uiso 1 1 calc R U . . .
H25B H 0.612868 0.506601 0.144602 0.414 Uiso 1 1 calc R U . . .
H25C H 0.651086 0.530560 0.149407 0.414 Uiso 1 1 calc R U . . .
O11A O 0.6906(5) 0.6252(5) 0.1858(5) 0.147(4) Uani 1 1 d D U . . .
O12A O 0.6446(5) 0.5965(6) 0.2510(5) 0.173(5) Uani 1 1 d D U . . .
C26A C 0.6814(6) 0.6024(7) 0.2258(7) 0.156(7) Uiso 1 1 d D U . . .
C27A C 0.7238(6) 0.5656(7) 0.2458(7) 0.189(10) Uiso 1 1 d D U . . .
C28A C 0.7657(7) 0.5872(8) 0.2263(8) 0.207(12) Uiso 1 1 d D U . . .
H28A H 0.770615 0.598375 0.193557 0.310 Uiso 1 1 calc R U . . .
H28B H 0.763179 0.612969 0.234930 0.310 Uiso 1 1 calc R U . . .
H28C H 0.791536 0.565038 0.237251 0.310 Uiso 1 1 calc R U . . .
C29A C 0.7236(10) 0.5280(8) 0.2305(9) 0.240(14) Uiso 1 1 d D U . . .
H29A H 0.730269 0.540082 0.197690 0.360 Uiso 1 1 calc R U . . .
H29B H 0.746926 0.502831 0.242451 0.360 Uiso 1 1 calc R U . . .
H29C H 0.693435 0.516947 0.241572 0.360 Uiso 1 1 calc R U . . .
C30A C 0.7140(10) 0.5481(10) 0.2942(7) 0.267(16) Uiso 1 1 d D U . . .
H30A H 0.685513 0.533936 0.305471 0.401 Uiso 1 1 calc R U . . .
H30B H 0.739140 0.525380 0.306096 0.401 Uiso 1 1 calc R U . . .
H30C H 0.710783 0.573312 0.303775 0.401 Uiso 1 1 calc R U . . .
O13A O 0.5581(6) 0.5680(6) 0.2878(6) 0.180(5) Uani 1 1 d D U . . .
O14A O 0.5054(5) 0.5939(6) 0.3328(6) 0.170(5) Uani 1 1 d D U . . .
C31A C 0.5277(9) 0.5639(6) 0.3213(8) 0.191(7) Uiso 1 1 d D U . . .
C32A C 0.5187(8) 0.5113(7) 0.3521(8) 0.250(12) Uiso 1 1 d D U . . .
C33A C 0.5615(10) 0.4835(10) 0.3610(12) 0.34(2) Uiso 1 1 d D U . . .
H33A H 0.582157 0.486080 0.332606 0.506 Uiso 1 1 calc R U . . .
H33B H 0.575599 0.493891 0.377843 0.506 Uiso 1 1 calc R U . . .
H33C H 0.555918 0.451525 0.378708 0.506 Uiso 1 1 calc R U . . .
C34A C 0.4976(12) 0.4964(11) 0.3250(11) 0.33(2) Uiso 1 1 d D U . . .
H34A H 0.519117 0.498381 0.297158 0.499 Uiso 1 1 calc R U . . .
H34B H 0.490678 0.464826 0.342398 0.499 Uiso 1 1 calc R U . . .
H34C H 0.469330 0.516352 0.317729 0.499 Uiso 1 1 calc R U . . .
C35A C 0.4873(11) 0.5085(11) 0.3930(9) 0.316(19) Uiso 1 1 d D U . . .
H35A H 0.458663 0.527757 0.385801 0.474 Uiso 1 1 calc R U . . .
H35B H 0.481100 0.476798 0.410889 0.474 Uiso 1 1 calc R U . . .
H35C H 0.500782 0.519163 0.410024 0.474 Uiso 1 1 calc R U . . .
O15A O 0.5216(6) 0.6466(6) 0.2268(6) 0.169(5) Uani 1 1 d D U . . .
O16A O 0.4825(5) 0.6792(6) 0.2736(6) 0.167(5) Uani 1 1 d D U . . .
C36A C 0.4891(7) 0.6691(10) 0.2414(8) 0.195(7) Uiso 1 1 d D U . . .
C37A C 0.4445(8) 0.6806(9) 0.2183(9) 0.295(14) Uiso 1 1 d D U . . .
C38A C 0.4581(12) 0.6941(13) 0.1702(8) 0.35(2) Uiso 1 1 d D U . . .
H38A H 0.479273 0.669577 0.163842 0.526 Uiso 1 1 calc R U . . .
H38B H 0.430926 0.699781 0.157066 0.526 Uiso 1 1 calc R U . . .
H38C H 0.473181 0.721952 0.157209 0.526 Uiso 1 1 calc R U . . .
C39A C 0.4238(13) 0.6359(11) 0.2385(13) 0.39(2) Uiso 1 1 d D U . . .
H39A H 0.414572 0.626562 0.270998 0.591 Uiso 1 1 calc R U . . .
H39B H 0.396978 0.639885 0.225435 0.591 Uiso 1 1 calc R U . . .
H39C H 0.446481 0.612293 0.231975 0.591 Uiso 1 1 calc R U . . .
C40A C 0.4129(10) 0.7140(11) 0.2325(12) 0.34(2) Uiso 1 1 d D U . . .
H40A H 0.405691 0.702049 0.265290 0.511 Uiso 1 1 calc R U . . .
H40B H 0.426969 0.742370 0.220884 0.511 Uiso 1 1 calc R U . . .
H40C H 0.384714 0.720199 0.220742 0.511 Uiso 1 1 calc R U . . .
O17A O 0.4633(6) 0.6550(7) 0.3647(6) 0.196(5) Uani 1 1 d D U . . .
O18A O 0.4777(6) 0.6936(7) 0.3993(6) 0.189(5) Uani 1 1 d D U . . .
C41A C 0.4546(8) 0.6708(11) 0.3936(9) 0.217(8) Uiso 1 1 d D U . . .
C42A C 0.4074(8) 0.6567(9) 0.4297(8) 0.302(14) Uiso 1 1 d D U . . .
C43A C 0.3954(12) 0.6857(13) 0.4551(12) 0.39(2) Uiso 1 1 d D U . . .
H43A H 0.420345 0.681789 0.470507 0.581 Uiso 1 1 calc R U . . .
H43B H 0.390412 0.717677 0.434578 0.581 Uiso 1 1 calc R U . . .
H43C H 0.367364 0.676959 0.477267 0.581 Uiso 1 1 calc R U . . .
C44A C 0.4176(13) 0.6071(10) 0.4599(12) 0.39(2) Uiso 1 1 d D U . . .
H44A H 0.441290 0.604248 0.476406 0.578 Uiso 1 1 calc R U . . .
H44B H 0.389739 0.596088 0.481226 0.578 Uiso 1 1 calc R U . . .
H44C H 0.428460 0.588905 0.441700 0.578 Uiso 1 1 calc R U . . .
C45A C 0.3724(9) 0.6602(12) 0.4057(11) 0.302(18) Uiso 1 1 d D U . . .
H45A H 0.382496 0.640030 0.389407 0.453 Uiso 1 1 calc R U . . .
H45B H 0.343989 0.651065 0.427056 0.453 Uiso 1 1 calc R U . . .
H45C H 0.367038 0.691783 0.384366 0.453 Uiso 1 1 calc R U . . .
O19A O 0.5507(5) 0.6253(6) 0.3712(6) 0.162(5) Uani 1 1 d D U . . .
O20A O 0.5725(6) 0.6771(6) 0.3854(6) 0.171(5) Uani 1 1 d D U . . .
C46A C 0.5718(9) 0.6382(6) 0.3892(8) 0.172(7) Uiso 1 1 d D U . . .
C47A C 0.6015(8) 0.5981(7) 0.4240(7) 0.219(11) Uiso 1 1 d D U . . .
C48A C 0.6352(10) 0.5708(10) 0.4032(11) 0.314(19) Uiso 1 1 d D U . . .
H48A H 0.619767 0.557358 0.390023 0.471 Uiso 1 1 calc R U . . .
H48B H 0.657299 0.590274 0.379689 0.471 Uiso 1 1 calc R U . . .
H48C H 0.651138 0.546389 0.425947 0.471 Uiso 1 1 calc R U . . .
C49A C 0.5671(10) 0.5665(9) 0.4577(9) 0.275(17) Uiso 1 1 d D U . . .
H49A H 0.553757 0.553576 0.442489 0.412 Uiso 1 1 calc R U . . .
H49B H 0.582421 0.541750 0.480776 0.412 Uiso 1 1 calc R U . . .
H49C H 0.542803 0.583695 0.471808 0.412 Uiso 1 1 calc R U . . .
C50A C 0.6226(10) 0.6184(10) 0.4437(9) 0.255(15) Uiso 1 1 d D U . . .
H50A H 0.599060 0.636517 0.457435 0.382 Uiso 1 1 calc R U . . .
H50B H 0.638442 0.594360 0.466785 0.382 Uiso 1 1 calc R U . . .
H50C H 0.644602 0.638244 0.420527 0.382 Uiso 1 1 calc R U . . .
O21A O 0.5271(6) 0.7505(6) 0.4111(5) 0.179(6) Uani 1 1 d D U . . .
O22A O 0.5424(5) 0.8222(5) 0.3778(5) 0.141(4) Uani 1 1 d D U . . .
C51A C 0.5334(9) 0.7873(7) 0.4096(6) 0.153(7) Uiso 1 1 d D U . . .
C52A C 0.5293(7) 0.7839(7) 0.4597(6) 0.170(9) Uiso 1 1 d D U . . .
C53A C 0.5582(8) 0.7435(7) 0.4833(8) 0.199(12) Uiso 1 1 d D U . . .
H53A H 0.549426 0.716518 0.482503 0.298 Uiso 1 1 calc R U . . .
H53B H 0.590248 0.746893 0.468706 0.298 Uiso 1 1 calc R U . . .
H53C H 0.554309 0.739709 0.514505 0.298 Uiso 1 1 calc R U . . .
C54A C 0.4794(7) 0.7768(9) 0.4801(9) 0.235(14) Uiso 1 1 d D U . . .
H54A H 0.473376 0.748073 0.480895 0.353 Uiso 1 1 calc R U . . .
H54B H 0.472874 0.775681 0.510716 0.353 Uiso 1 1 calc R U . . .
H54C H 0.459849 0.802217 0.461943 0.353 Uiso 1 1 calc R U . . .
C55A C 0.5387(8) 0.8262(7) 0.4584(8) 0.193(11) Uiso 1 1 d D U . . .
H55A H 0.517778 0.851420 0.441963 0.289 Uiso 1 1 calc R U . . .
H55B H 0.534416 0.824303 0.489056 0.289 Uiso 1 1 calc R U . . .
H55C H 0.570355 0.831488 0.443257 0.289 Uiso 1 1 calc R U . . .
O23A O 0.4768(5) 0.7832(6) 0.3410(6) 0.172(5) Uani 1 1 d D U . . .
O24A O 0.5080(5) 0.8492(5) 0.2994(6) 0.158(5) Uani 1 1 d D U . . .
C56A C 0.4775(6) 0.8246(7) 0.3186(9) 0.172(8) Uiso 1 1 d D U . . .
C57A C 0.4260(6) 0.8517(7) 0.3223(7) 0.181(9) Uiso 1 1 d D U . . .
C58A C 0.4285(9) 0.8969(7) 0.2873(7) 0.202(12) Uiso 1 1 d D U . . .
H58A H 0.450171 0.912299 0.291938 0.303 Uiso 1 1 calc R U . . .
H58B H 0.438932 0.894758 0.258079 0.303 Uiso 1 1 calc R U . . .
H58C H 0.398214 0.914489 0.288226 0.303 Uiso 1 1 calc R U . . .
C59A C 0.4162(10) 0.8507(10) 0.3693(7) 0.244(14) Uiso 1 1 d D U . . .
H59A H 0.414987 0.819028 0.391206 0.366 Uiso 1 1 calc R U . . .
H59B H 0.440578 0.863643 0.372941 0.366 Uiso 1 1 calc R U . . .
H59C H 0.386830 0.868653 0.374137 0.366 Uiso 1 1 calc R U . . .
C60A C 0.3958(8) 0.8232(9) 0.3216(9) 0.229(14) Uiso 1 1 d D U . . .
H60A H 0.397520 0.793633 0.347065 0.343 Uiso 1 1 calc R U . . .
H60B H 0.364333 0.838135 0.323693 0.343 Uiso 1 1 calc R U . . .
H60C H 0.405050 0.818404 0.293546 0.343 Uiso 1 1 calc R U . . .
O25A O 0.5717(5) 0.8999(5) 0.3031(5) 0.142(4) Uani 1 1 d D U . . .
O26A O 0.6295(5) 0.9260(5) 0.2468(5) 0.142(4) Uani 1 1 d D U . . .
C61A C 0.5958(7) 0.9294(6) 0.2745(7) 0.150(7) Uiso 1 1 d D U . . .
C62A C 0.5829(8) 0.9794(7) 0.2765(8) 0.214(11) Uiso 1 1 d D U . . .
C63A C 0.5891(11) 0.9773(11) 0.3185(9) 0.297(18) Uiso 1 1 d D U . . .
H63A H 0.571582 0.953922 0.343325 0.446 Uiso 1 1 calc R U . . .
H63B H 0.621658 0.969449 0.320446 0.446 Uiso 1 1 calc R U . . .
H63C H 0.578424 1.007017 0.320466 0.446 Uiso 1 1 calc R U . . .
C64A C 0.5326(8) 0.9918(11) 0.2744(11) 0.308(19) Uiso 1 1 d D U . . .
H64A H 0.515002 0.969465 0.300425 0.461 Uiso 1 1 calc R U . . .
H64B H 0.522707 1.022301 0.274763 0.461 Uiso 1 1 calc R U . . .
H64C H 0.527338 0.991714 0.246817 0.461 Uiso 1 1 calc R U . . .
C65A C 0.6074(10) 1.0129(9) 0.2379(9) 0.260(16) Uiso 1 1 d D U . . .
H65A H 0.601743 1.012578 0.210579 0.390 Uiso 1 1 calc R U . . .
H65B H 0.597025 1.043213 0.238497 0.390 Uiso 1 1 calc R U . . .
H65C H 0.640260 1.005645 0.238476 0.390 Uiso 1 1 calc R U . . .
O27A O 0.6318(5) 0.8203(5) 0.3357(4) 0.124(4) Uani 1 1 d D U . . .
O28A O 0.6855(4) 0.8417(5) 0.2749(5) 0.132(4) Uani 1 1 d D U . . .
C66A C 0.6707(6) 0.8280(7) 0.3147(6) 0.118(6) Uiso 1 1 d D U . . .
C67A C 0.7060(6) 0.8235(7) 0.3452(6) 0.142(8) Uiso 1 1 d D U . . .
C68A C 0.6905(8) 0.7919(7) 0.3907(6) 0.181(11) Uiso 1 1 d D U . . .
H68A H 0.659627 0.803305 0.402152 0.272 Uiso 1 1 calc R U . . .
H68B H 0.689852 0.761871 0.390764 0.272 Uiso 1 1 calc R U . . .
H68C H 0.711372 0.789051 0.409936 0.272 Uiso 1 1 calc R U . . .
C69A C 0.7045(8) 0.8718(6) 0.3410(7) 0.165(10) Uiso 1 1 d D U . . .
H69A H 0.715335 0.891340 0.309707 0.248 Uiso 1 1 calc R U . . .
H69B H 0.672927 0.883157 0.350724 0.248 Uiso 1 1 calc R U . . .
H69C H 0.724079 0.872231 0.359941 0.248 Uiso 1 1 calc R U . . .
C70A C 0.7519(6) 0.8083(7) 0.3263(7) 0.150(9) Uiso 1 1 d D U . . .
H70A H 0.761048 0.830536 0.295714 0.226 Uiso 1 1 calc R U . . .
H70B H 0.773445 0.805696 0.344815 0.226 Uiso 1 1 calc R U . . .
H70C H 0.751924 0.778516 0.325643 0.226 Uiso 1 1 calc R U . . .
O29A O 0.7087(5) 0.9115(5) 0.1939(5) 0.136(4) Uani 1 1 d D U . . .
O30A O 0.7468(6) 0.8875(6) 0.1426(6) 0.174(5) Uani 1 1 d D U . . .
C71A C 0.7415(7) 0.9104(8) 0.1647(8) 0.159(7) Uiso 1 1 d D U . . .
C72A C 0.7830(7) 0.9378(8) 0.1582(8) 0.204(11) Uiso 1 1 d D U . . .
C73A C 0.7964(11) 0.9256(11) 0.2011(9) 0.308(19) Uiso 1 1 d D U . . .
H73A H 0.769477 0.930196 0.222688 0.462 Uiso 1 1 calc R U . . .
H73B H 0.809384 0.893521 0.212349 0.462 Uiso 1 1 calc R U . . .
H73C H 0.819293 0.945006 0.196879 0.462 Uiso 1 1 calc R U . . .
C74A C 0.7620(10) 0.9875(8) 0.1419(10) 0.266(16) Uiso 1 1 d D U . . .
H74A H 0.736060 0.991473 0.164674 0.399 Uiso 1 1 calc R U . . .
H74B H 0.785006 1.007173 0.136572 0.399 Uiso 1 1 calc R U . . .
H74C H 0.751285 0.995709 0.113906 0.399 Uiso 1 1 calc R U . . .
C75A C 0.8210(9) 0.9318(11) 0.1248(10) 0.301(18) Uiso 1 1 d D U . . .
H75A H 0.810397 0.940342 0.096695 0.451 Uiso 1 1 calc R U . . .
H75B H 0.844201 0.951277 0.119673 0.451 Uiso 1 1 calc R U . . .
H75C H 0.834291 0.899792 0.135143 0.451 Uiso 1 1 calc R U . . .
O31A O 0.6260(5) 0.9181(5) 0.1699(5) 0.143(4) Uani 1 1 d D U . . .
O32A O 0.6638(6) 0.8992(6) 0.1134(5) 0.169(5) Uani 1 1 d D U . . .
C76A C 0.6348(8) 0.9214(7) 0.1312(6) 0.164(7) Uiso 1 1 d D U . . .
C77A C 0.6116(8) 0.9674(7) 0.0952(7) 0.228(11) Uiso 1 1 d D U . . .
C78A C 0.5754(9) 0.9899(9) 0.1175(9) 0.252(15) Uiso 1 1 d D U . . .
H78A H 0.587258 0.997395 0.137905 0.378 Uiso 1 1 calc R U . . .
H78B H 0.562722 1.018007 0.095319 0.378 Uiso 1 1 calc R U . . .
H78C H 0.551375 0.969739 0.134690 0.378 Uiso 1 1 calc R U . . .
C79A C 0.6506(10) 0.9965(10) 0.0697(10) 0.34(2) Uiso 1 1 d D U . . .
H79A H 0.674869 0.980180 0.054716 0.505 Uiso 1 1 calc R U . . .
H79B H 0.639335 1.025354 0.047258 0.505 Uiso 1 1 calc R U . . .
H79C H 0.662678 1.002880 0.090701 0.505 Uiso 1 1 calc R U . . .
C80A C 0.5980(9) 0.9545(10) 0.0638(8) 0.296(18) Uiso 1 1 d D U . . .
H80A H 0.624630 0.939263 0.049923 0.444 Uiso 1 1 calc R U . . .
H80B H 0.574415 0.933623 0.079932 0.444 Uiso 1 1 calc R U . . .
H80C H 0.585762 0.981890 0.040561 0.444 Uiso 1 1 calc R U . . .
Cr1B Cr 0.60487(18) 0.89556(18) 0.59283(19) 0.1753(18) Uani 0.875 1 d . U P . .
Cr2B Cr 0.58711(17) 0.80089(19) 0.68820(19) 0.1788(18) Uani 0.875 1 d . U P . .
Cr3B Cr 0.63170(18) 0.74942(17) 0.78322(17) 0.1704(18) Uani 0.875 1 d . U P . .
Cr4B Cr 0.7358(2) 0.74579(18) 0.80491(16) 0.1810(19) Uani 0.875 1 d . U P . .
Cr5B Cr 0.8221(3) 0.8122(2) 0.7490(2) 0.239(2) Uani 0.875 1 d . U P . .
Cr6B Cr 0.8346(2) 0.9136(2) 0.6601(2) 0.216(2) Uani 0.875 1 d . U P . .
Cr7B Cr 0.78696(19) 0.96842(19) 0.56723(18) 0.1818(19) Uani 0.875 1 d . U P . .
Cr8B Cr 0.69802(18) 0.95108(18) 0.53621(17) 0.1671(17) Uani 0.875 1 d . U P . .
Ni1B Ni 0.60487(18) 0.89556(18) 0.59283(19) 0.1753(18) Uani 0.125 1 d . U P . .
Ni2B Ni 0.58711(17) 0.80089(19) 0.68820(19) 0.1788(18) Uani 0.125 1 d . U P . .
Ni3B Ni 0.63170(18) 0.74942(17) 0.78322(17) 0.1704(18) Uani 0.125 1 d . U P . .
Ni4B Ni 0.7358(2) 0.74579(18) 0.80491(16) 0.1810(19) Uani 0.125 1 d . U P . .
Ni5B Ni 0.8221(3) 0.8122(2) 0.7490(2) 0.239(2) Uani 0.125 1 d . U P . .
Ni6B Ni 0.8346(2) 0.9136(2) 0.6601(2) 0.216(2) Uani 0.125 1 d . U P . .
Ni7B Ni 0.78696(19) 0.96842(19) 0.56723(18) 0.1818(19) Uani 0.125 1 d . U P . .
Ni8B Ni 0.69802(18) 0.95108(18) 0.53621(17) 0.1671(17) Uani 0.125 1 d . U P . .
F1B F 0.6692(5) 0.8992(5) 0.5818(5) 0.160(4) Uani 1 1 d . U . . .
F2B F 0.6112(4) 0.8596(5) 0.6547(5) 0.163(4) Uani 1 1 d . U . . .
F3B F 0.6386(5) 0.7803(5) 0.7192(5) 0.162(4) Uani 1 1 d . U . . .
F4B F 0.6810(5) 0.7818(5) 0.7778(4) 0.165(4) Uani 1 1 d . U . . .
F5B F 0.7709(6) 0.7870(5) 0.7499(5) 0.189(4) Uani 1 1 d . U . . .
F6B F 0.7969(6) 0.8711(6) 0.7052(6) 0.212(4) Uani 1 1 d . U . . .
F7B F 0.8019(5) 0.9136(5) 0.6182(5) 0.185(4) Uani 1 1 d . U . . .
F8B F 0.7270(5) 0.9517(5) 0.5798(4) 0.158(4) Uani 1 1 d . U . . .
O1B O 0.6675(6) 0.9510(6) 0.4924(5) 0.177(5) Uani 1 1 d D U . . .
O2B O 0.5997(6) 0.9293(7) 0.5303(6) 0.194(5) Uani 1 1 d D U . . .
C1B C 0.6295(8) 0.9410(10) 0.4970(7) 0.190(8) Uiso 1 1 d D U . . .
C2B C 0.6115(8) 0.9504(9) 0.4516(7) 0.251(12) Uiso 1 1 d D U . . .
C3B C 0.6284(11) 0.9119(10) 0.4390(11) 0.303(18) Uiso 1 1 d D U . . .
H3BA H 0.661895 0.908482 0.432810 0.454 Uiso 1 1 calc R U . . .
H3BB H 0.617463 0.884127 0.463548 0.454 Uiso 1 1 calc R U . . .
H3BC H 0.617212 0.917148 0.412055 0.454 Uiso 1 1 calc R U . . .
C4B C 0.6309(11) 0.9930(9) 0.4172(9) 0.270(16) Uiso 1 1 d D U . . .
H4BA H 0.618703 1.018317 0.426803 0.405 Uiso 1 1 calc R U . . .
H4BB H 0.664264 0.988388 0.413732 0.405 Uiso 1 1 calc R U . . .
H4BC H 0.622286 1.000248 0.388437 0.405 Uiso 1 1 calc R U . . .
C5B C 0.5617(8) 0.9561(13) 0.4609(12) 0.35(2) Uiso 1 1 d D U . . .
H5BA H 0.550749 0.982310 0.469444 0.520 Uiso 1 1 calc R U . . .
H5BB H 0.550336 0.961503 0.434080 0.520 Uiso 1 1 calc R U . . .
H5BC H 0.550587 0.928483 0.485573 0.520 Uiso 1 1 calc R U . . .
O3B O 0.6475(6) 0.9921(5) 0.5507(6) 0.173(5) Uani 1 1 d D U . . .
O4B O 0.5921(6) 0.9537(6) 0.6014(6) 0.175(5) Uani 1 1 d D U . . .
C6B C 0.6120(7) 0.9869(7) 0.5783(9) 0.175(7) Uiso 1 1 d D U . . .
C7B C 0.5842(8) 1.0351(7) 0.5787(8) 0.218(11) Uiso 1 1 d D U . . .
C8B C 0.6149(10) 1.0701(9) 0.5605(10) 0.271(16) Uiso 1 1 d D U . . .
H8BA H 0.630276 1.073299 0.530075 0.407 Uiso 1 1 calc R U . . .
H8BB H 0.597376 1.099242 0.559633 0.407 Uiso 1 1 calc R U . . .
H8BC H 0.637786 1.061419 0.579533 0.407 Uiso 1 1 calc R U . . .
C9B C 0.5497(11) 1.0443(12) 0.5496(11) 0.36(2) Uiso 1 1 d D U . . .
H9BA H 0.565759 1.048584 0.519018 0.546 Uiso 1 1 calc R U . . .
H9BB H 0.531899 1.018295 0.561798 0.546 Uiso 1 1 calc R U . . .
H9BC H 0.529140 1.071931 0.548937 0.546 Uiso 1 1 calc R U . . .
C10B C 0.5606(10) 1.0289(10) 0.6234(8) 0.277(17) Uiso 1 1 d D U . . .
H10D H 0.540228 1.005031 0.634422 0.416 Uiso 1 1 calc R U . . .
H10E H 0.582867 1.019742 0.643113 0.416 Uiso 1 1 calc R U . . .
H10F H 0.542456 1.057565 0.623213 0.416 Uiso 1 1 calc R U . . .
O5B O 0.5414(6) 0.8919(6) 0.6093(7) 0.195(5) Uani 1 1 d D U . . .
O6B O 0.5334(6) 0.8213(7) 0.6581(7) 0.215(6) Uani 1 1 d D U . . .
C11B C 0.5210(7) 0.8586(8) 0.6305(10) 0.213(8) Uiso 1 1 d D U . . .
C12B C 0.4674(7) 0.8660(9) 0.6259(10) 0.327(15) Uiso 1 1 d D U . . .
C13B C 0.4634(14) 0.8844(15) 0.5793(10) 0.42(3) Uiso 1 1 d D U . . .
H13D H 0.476252 0.913617 0.563442 0.629 Uiso 1 1 calc R U . . .
H13E H 0.480151 0.862916 0.565772 0.629 Uiso 1 1 calc R U . . .
H13F H 0.431070 0.889061 0.577102 0.629 Uiso 1 1 calc R U . . .
C14B C 0.4457(12) 0.9006(13) 0.6464(14) 0.40(2) Uiso 1 1 d D U . . .
H14D H 0.448665 0.887664 0.678024 0.595 Uiso 1 1 calc R U . . .
H14E H 0.461083 0.928355 0.630231 0.595 Uiso 1 1 calc R U . . .
H14F H 0.413194 0.908134 0.644324 0.595 Uiso 1 1 calc R U . . .
C15B C 0.4495(13) 0.8225(11) 0.6530(14) 0.43(3) Uiso 1 1 d D U . . .
H15D H 0.453543 0.812471 0.683986 0.645 Uiso 1 1 calc R U . . .
H15E H 0.416882 0.825917 0.652324 0.645 Uiso 1 1 calc R U . . .
H15F H 0.465963 0.799771 0.640994 0.645 Uiso 1 1 calc R U . . .
O7B O 0.6185(6) 0.8424(6) 0.5779(6) 0.177(5) Uani 1 1 d D U . . .
O8B O 0.6235(6) 0.7789(5) 0.6404(6) 0.171(5) Uani 1 1 d D U . . .
C16B C 0.6326(9) 0.8031(7) 0.6010(7) 0.179(8) Uiso 1 1 d D U . . .
C17B C 0.6608(8) 0.7755(7) 0.5701(7) 0.214(11) Uiso 1 1 d D U . . .
C18B C 0.6265(9) 0.7658(10) 0.5534(9) 0.253(15) Uiso 1 1 d D U . . .
H18D H 0.605677 0.746272 0.578620 0.379 Uiso 1 1 calc R U . . .
H18E H 0.609201 0.794493 0.536855 0.379 Uiso 1 1 calc R U . . .
H18F H 0.641387 0.750134 0.533363 0.379 Uiso 1 1 calc R U . . .
C19B C 0.6852(9) 0.7328(8) 0.5999(8) 0.218(13) Uiso 1 1 d D U . . .
H19D H 0.708100 0.740788 0.610497 0.326 Uiso 1 1 calc R U . . .
H19E H 0.663030 0.715705 0.625656 0.326 Uiso 1 1 calc R U . . .
H19F H 0.700304 0.713828 0.583021 0.326 Uiso 1 1 calc R U . . .
C20B C 0.6940(10) 0.8044(10) 0.5357(9) 0.300(18) Uiso 1 1 d D U . . .
H20D H 0.715927 0.809236 0.549767 0.450 Uiso 1 1 calc R U . . .
H20E H 0.710284 0.789514 0.515245 0.450 Uiso 1 1 calc R U . . .
H20F H 0.678099 0.833874 0.518737 0.450 Uiso 1 1 calc R U . . .
O9B O 0.5653(6) 0.7404(6) 0.7194(6) 0.182(5) Uani 1 1 d D U . . .
O10B O 0.5816(6) 0.7165(6) 0.7870(6) 0.182(5) Uani 1 1 d D U . . .
C21B C 0.5629(9) 0.7163(7) 0.7588(7) 0.165(7) Uiso 1 1 d D U . . .
C22B C 0.5364(8) 0.6723(7) 0.7742(8) 0.229(11) Uiso 1 1 d D U . . .
C23B C 0.4917(8) 0.6876(9) 0.7621(9) 0.222(13) Uiso 1 1 d D U . . .
H23D H 0.473671 0.705859 0.778774 0.333 Uiso 1 1 calc R U . . .
H23E H 0.494999 0.706269 0.729850 0.333 Uiso 1 1 calc R U . . .
H23F H 0.476116 0.661077 0.769472 0.333 Uiso 1 1 calc R U . . .
C24B C 0.5351(11) 0.6466(10) 0.8238(8) 0.289(18) Uiso 1 1 d D U . . .
H24D H 0.566442 0.637238 0.829573 0.434 Uiso 1 1 calc R U . . .
H24E H 0.518817 0.666279 0.839482 0.434 Uiso 1 1 calc R U . . .
H24F H 0.519279 0.619421 0.834560 0.434 Uiso 1 1 calc R U . . .
C25B C 0.5657(11) 0.6447(10) 0.7510(11) 0.33(2) Uiso 1 1 d D U . . .
H25D H 0.595424 0.635434 0.760556 0.498 Uiso 1 1 calc R U . . .
H25E H 0.551316 0.617546 0.758161 0.498 Uiso 1 1 calc R U . . .
H25F H 0.570200 0.662738 0.718539 0.498 Uiso 1 1 calc R U . . .
O11B O 0.5480(6) 0.8199(7) 0.7372(6) 0.201(6) Uani 1 1 d D U . . .
O12B O 0.5857(6) 0.7985(6) 0.7932(6) 0.188(5) Uani 1 1 d D U . . .
C26B C 0.5538(7) 0.8155(11) 0.7738(8) 0.193(8) Uiso 1 1 d D U . . .
C27B C 0.5075(7) 0.8318(8) 0.8034(8) 0.245(12) Uiso 1 1 d D U . . .
C28B C 0.4869(10) 0.8741(9) 0.7737(10) 0.289(17) Uiso 1 1 d D U . . .
H28D H 0.480757 0.869657 0.748557 0.434 Uiso 1 1 calc R U . . .
H28E H 0.458132 0.883872 0.790082 0.434 Uiso 1 1 calc R U . . .
H28F H 0.507783 0.897511 0.762240 0.434 Uiso 1 1 calc R U . . .
C29B C 0.4795(10) 0.7929(10) 0.8178(10) 0.281(17) Uiso 1 1 d D U . . .
H29D H 0.472966 0.791486 0.791259 0.421 Uiso 1 1 calc R U . . .
H29E H 0.496657 0.764067 0.834298 0.421 Uiso 1 1 calc R U . . .
H29F H 0.450664 0.797824 0.837188 0.421 Uiso 1 1 calc R U . . .
C30B C 0.5178(11) 0.8350(12) 0.8414(9) 0.302(18) Uiso 1 1 d D U . . .
H30D H 0.531698 0.805200 0.860195 0.453 Uiso 1 1 calc R U . . .
H30E H 0.539196 0.857748 0.831067 0.453 Uiso 1 1 calc R U . . .
H30F H 0.489544 0.844110 0.858909 0.453 Uiso 1 1 calc R U . . .
O13B O 0.6255(6) 0.7191(6) 0.8504(5) 0.197(6) Uani 1 1 d D U . . .
O14B O 0.6980(7) 0.7048(7) 0.8617(6) 0.205(6) Uani 1 1 d D U . . .
C31B C 0.6571(8) 0.7008(10) 0.8708(7) 0.205(8) Uiso 1 1 d D U . . .
C32B C 0.6378(8) 0.6719(8) 0.9241(7) 0.252(12) Uiso 1 1 d D U . . .
C33B C 0.6221(11) 0.7039(10) 0.9460(10) 0.292(18) Uiso 1 1 d D U . . .
H33D H 0.596293 0.724923 0.933416 0.439 Uiso 1 1 calc R U . . .
H33E H 0.612325 0.687052 0.978235 0.439 Uiso 1 1 calc R U . . .
H33F H 0.647098 0.721350 0.940954 0.439 Uiso 1 1 calc R U . . .
C34B C 0.5974(9) 0.6500(9) 0.9270(9) 0.241(14) Uiso 1 1 d D U . . .
H34D H 0.572451 0.673799 0.916326 0.362 Uiso 1 1 calc R U . . .
H34E H 0.606310 0.632237 0.908263 0.362 Uiso 1 1 calc R U . . .
H34F H 0.587066 0.629774 0.958168 0.362 Uiso 1 1 calc R U . . .
C35B C 0.6760(10) 0.6387(10) 0.9393(10) 0.307(18) Uiso 1 1 d D U . . .
H35D H 0.684009 0.618807 0.922724 0.460 Uiso 1 1 calc R U . . .
H35E H 0.702359 0.654458 0.934158 0.460 Uiso 1 1 calc R U . . .
H35F H 0.667586 0.620160 0.971439 0.460 Uiso 1 1 calc R U . . .
O15B O 0.6730(6) 0.6962(5) 0.7750(5) 0.162(5) Uani 1 1 d D U . . .
O16B O 0.7441(5) 0.7007(6) 0.7764(6) 0.168(6) Uani 1 1 d D U . . .
C36B C 0.7137(7) 0.6828(6) 0.7748(9) 0.157(7) Uiso 1 1 d D U . . .
C37B C 0.7276(6) 0.6340(6) 0.7708(7) 0.156(9) Uiso 1 1 d D U . . .
C38B C 0.7161(8) 0.6375(8) 0.7295(7) 0.174(10) Uiso 1 1 d D U . . .
H38D H 0.683250 0.646679 0.730153 0.261 Uiso 1 1 calc R U . . .
H38E H 0.733228 0.660385 0.703575 0.261 Uiso 1 1 calc R U . . .
H38F H 0.724247 0.607839 0.727012 0.261 Uiso 1 1 calc R U . . .
C39B C 0.6984(8) 0.6021(7) 0.8110(7) 0.183(11) Uiso 1 1 d D U . . .
H39D H 0.666066 0.611726 0.808655 0.275 Uiso 1 1 calc R U . . .
H39E H 0.706574 0.570925 0.812126 0.275 Uiso 1 1 calc R U . . .
H39F H 0.703456 0.602818 0.838404 0.275 Uiso 1 1 calc R U . . .
C40B C 0.7756(6) 0.6206(8) 0.7733(7) 0.167(10) Uiso 1 1 d D U . . .
H40D H 0.780671 0.618922 0.801714 0.251 Uiso 1 1 calc R U . . .
H40E H 0.784853 0.590569 0.771691 0.251 Uiso 1 1 calc R U . . .
H40F H 0.793833 0.643116 0.748255 0.251 Uiso 1 1 calc R U . . .
O17B O 0.7866(7) 0.7148(7) 0.8309(6) 0.206(5) Uani 1 1 d D U . . .
O18B O 0.8473(8) 0.7530(8) 0.7918(7) 0.257(6) Uani 1 1 d D U . . .
C41B C 0.8260(8) 0.7227(9) 0.8216(9) 0.234(8) Uiso 1 1 d D U . . .
C42B C 0.8551(8) 0.6820(8) 0.8572(8) 0.301(14) Uiso 1 1 d D U . . .
C43B C 0.8231(12) 0.6537(12) 0.8944(10) 0.38(2) Uiso 1 1 d D U . . .
H43D H 0.802655 0.672293 0.909512 0.576 Uiso 1 1 calc R U . . .
H43E H 0.804963 0.641004 0.882809 0.576 Uiso 1 1 calc R U . . .
H43F H 0.840141 0.628659 0.915688 0.576 Uiso 1 1 calc R U . . .
C44B C 0.8775(11) 0.7066(11) 0.8740(11) 0.296(18) Uiso 1 1 d D U . . .
H44D H 0.853961 0.723085 0.889529 0.444 Uiso 1 1 calc R U . . .
H44E H 0.896887 0.684541 0.894944 0.444 Uiso 1 1 calc R U . . .
H44F H 0.896294 0.728387 0.848729 0.444 Uiso 1 1 calc R U . . .
C45B C 0.8856(11) 0.6567(11) 0.8340(11) 0.32(2) Uiso 1 1 d D U . . .
H45D H 0.906513 0.676758 0.809346 0.480 Uiso 1 1 calc R U . . .
H45E H 0.903310 0.631685 0.854691 0.480 Uiso 1 1 calc R U . . .
H45F H 0.868132 0.644030 0.821812 0.480 Uiso 1 1 calc R U . . .
O19B O 0.7306(7) 0.7923(7) 0.8346(6) 0.216(7) Uani 1 1 d D U . . .
O20B O 0.7942(8) 0.8251(8) 0.7986(7) 0.245(6) Uani 1 1 d D U . . .
C46B C 0.7555(9) 0.8227(10) 0.8230(8) 0.239(9) Uiso 1 1 d D U . . .
C47B C 0.7541(9) 0.8354(9) 0.8656(8) 0.285(13) Uiso 1 1 d D U . . .
C48B C 0.7102(9) 0.8269(11) 0.8949(9) 0.279(17) Uiso 1 1 d D U . . .
H48D H 0.685876 0.845858 0.878380 0.418 Uiso 1 1 calc R U . . .
H48E H 0.706128 0.794583 0.905543 0.418 Uiso 1 1 calc R U . . .
H48F H 0.708693 0.834415 0.920567 0.418 Uiso 1 1 calc R U . . .
C49B C 0.7610(12) 0.8852(9) 0.8440(11) 0.300(18) Uiso 1 1 d D U . . .
H49D H 0.791196 0.889123 0.824587 0.450 Uiso 1 1 calc R U . . .
H49E H 0.737290 0.902506 0.826065 0.450 Uiso 1 1 calc R U . . .
H49F H 0.758934 0.896542 0.867306 0.450 Uiso 1 1 calc R U . . .
C50B C 0.7922(11) 0.8081(12) 0.8881(11) 0.36(2) Uiso 1 1 d D U . . .
H50D H 0.821137 0.815050 0.866964 0.535 Uiso 1 1 calc R U . . .
H50E H 0.791713 0.815405 0.913700 0.535 Uiso 1 1 calc R U . . .
H50F H 0.789147 0.775573 0.898676 0.535 Uiso 1 1 calc R U . . .
O21B O 0.8763(8) 0.8405(8) 0.7449(8) 0.266(6) Uani 1 1 d D U . . .
O22B O 0.8702(8) 0.9139(7) 0.6994(8) 0.258(6) Uani 1 1 d D U . . .
C51B C 0.8910(9) 0.8782(8) 0.7232(10) 0.278(8) Uiso 1 1 d D U . . .
C52B C 0.9339(8) 0.8849(9) 0.7398(9) 0.335(15) Uiso 1 1 d D U . . .
C53B C 0.9609(12) 0.9185(13) 0.7028(11) 0.38(2) Uiso 1 1 d D U . . .
H53D H 0.971324 0.908810 0.677704 0.571 Uiso 1 1 calc R U . . .
H53E H 0.942140 0.948125 0.693188 0.571 Uiso 1 1 calc R U . . .
H53F H 0.987503 0.921336 0.712636 0.571 Uiso 1 1 calc R U . . .
C54B C 0.9642(12) 0.8393(11) 0.7516(13) 0.42(3) Uiso 1 1 d D U . . .
H54D H 0.976417 0.832979 0.724507 0.631 Uiso 1 1 calc R U . . .
H54E H 0.989598 0.840643 0.763939 0.631 Uiso 1 1 calc R U . . .
H54F H 0.946115 0.814879 0.773868 0.631 Uiso 1 1 calc R U . . .
C55B C 0.9160(12) 0.8942(13) 0.7795(10) 0.33(2) Uiso 1 1 d D U . . .
H55D H 0.898476 0.869422 0.802091 0.499 Uiso 1 1 calc R U . . .
H55E H 0.941312 0.896300 0.791477 0.499 Uiso 1 1 calc R U . . .
H55F H 0.895949 0.923089 0.772029 0.499 Uiso 1 1 calc R U . . .
O23B O 0.8598(7) 0.7958(8) 0.7009(7) 0.246(6) Uani 1 1 d D U . . .
O24B O 0.8818(7) 0.8617(7) 0.6526(8) 0.252(7) Uani 1 1 d D U . . .
C56B C 0.8822(9) 0.8205(8) 0.6659(9) 0.251(9) Uiso 1 1 d D U . . .
C57B C 0.9276(8) 0.7947(9) 0.6453(9) 0.337(15) Uiso 1 1 d D U . . .
C58B C 0.9289(14) 0.7451(9) 0.6672(13) 0.41(3) Uiso 1 1 d D U . . .
H58D H 0.926842 0.735356 0.699468 0.615 Uiso 1 1 calc R U . . .
H58E H 0.903149 0.735514 0.661856 0.615 Uiso 1 1 calc R U . . .
H58F H 0.957717 0.730986 0.654817 0.615 Uiso 1 1 calc R U . . .
C59B C 0.9651(11) 0.8106(13) 0.6557(13) 0.38(2) Uiso 1 1 d D U . . .
H59D H 0.961939 0.799975 0.688281 0.564 Uiso 1 1 calc R U . . .
H59E H 0.995014 0.798025 0.643533 0.564 Uiso 1 1 calc R U . . .
H59F H 0.962789 0.844004 0.642085 0.564 Uiso 1 1 calc R U . . .
C60B C 0.9306(13) 0.8093(14) 0.5976(9) 0.38(2) Uiso 1 1 d D U . . .
H60D H 0.929674 0.842671 0.583203 0.571 Uiso 1 1 calc R U . . .
H60E H 0.959406 0.795398 0.585166 0.571 Uiso 1 1 calc R U . . .
H60F H 0.904838 0.799926 0.592204 0.571 Uiso 1 1 calc R U . . .
O25B O 0.8742(7) 0.9566(8) 0.6166(7) 0.241(6) Uani 1 1 d D U . . .
O26B O 0.8463(7) 0.9891(7) 0.5544(6) 0.200(5) Uani 1 1 d D U . . .
C61B C 0.8767(8) 0.9772(10) 0.5757(8) 0.223(8) Uiso 1 1 d D U . . .
C62B C 0.9168(8) 1.0113(9) 0.5547(9) 0.340(15) Uiso 1 1 d D U . . .
C63B C 0.9074(15) 1.0406(13) 0.5795(14) 0.46(3) Uiso 1 1 d D U . . .
H63D H 0.906651 1.021669 0.611417 0.690 Uiso 1 1 calc R U . . .
H63E H 0.931488 1.060800 0.568350 0.690 Uiso 1 1 calc R U . . .
H63F H 0.877769 1.059028 0.575269 0.690 Uiso 1 1 calc R U . . .
C64B C 0.9599(10) 0.9790(13) 0.5651(14) 0.42(3) Uiso 1 1 d D U . . .
H64D H 0.957131 0.962539 0.597676 0.625 Uiso 1 1 calc R U . . .
H64E H 0.964041 0.957058 0.551204 0.625 Uiso 1 1 calc R U . . .
H64F H 0.986263 0.996427 0.553246 0.625 Uiso 1 1 calc R U . . .
C65B C 0.9184(11) 1.0366(11) 0.5074(9) 0.303(18) Uiso 1 1 d D U . . .
H65D H 0.924806 1.015396 0.492432 0.455 Uiso 1 1 calc R U . . .
H65E H 0.888946 1.055015 0.502230 0.455 Uiso 1 1 calc R U . . .
H65F H 0.942665 1.056787 0.495311 0.455 Uiso 1 1 calc R U . . .
O27B O 0.7895(8) 0.9653(7) 0.6681(6) 0.219(6) Uani 1 1 d D U . . .
O28B O 0.7672(7) 1.0049(6) 0.6038(6) 0.191(5) Uani 1 1 d D U . . .
C66B C 0.7666(11) 0.9958(9) 0.6428(8) 0.220(8) Uiso 1 1 d D U . . .
C67B C 0.7418(10) 1.0360(9) 0.6603(9) 0.335(15) Uiso 1 1 d D U . . .
C68B C 0.7389(14) 1.0789(10) 0.6216(12) 0.40(2) Uiso 1 1 d D U . . .
H68D H 0.721936 1.076105 0.601783 0.596 Uiso 1 1 calc R U . . .
H68E H 0.723060 1.103238 0.631568 0.596 Uiso 1 1 calc R U . . .
H68F H 0.769821 1.086177 0.605377 0.596 Uiso 1 1 calc R U . . .
C69B C 0.6945(11) 1.0232(14) 0.6844(14) 0.41(3) Uiso 1 1 d D U . . .
H69D H 0.676971 1.024618 0.662910 0.617 Uiso 1 1 calc R U . . .
H69E H 0.696756 0.992085 0.707485 0.617 Uiso 1 1 calc R U . . .
H69F H 0.678961 1.044496 0.698534 0.617 Uiso 1 1 calc R U . . .
C70B C 0.7657(15) 1.0333(15) 0.6937(13) 0.44(3) Uiso 1 1 d D U . . .
H70D H 0.765113 1.002717 0.717881 0.666 Uiso 1 1 calc R U . . .
H70E H 0.797520 1.039071 0.679878 0.666 Uiso 1 1 calc R U . . .
H70F H 0.750760 1.056132 0.706070 0.666 Uiso 1 1 calc R U . . .
O29B O 0.7739(6) 1.0220(6) 0.5150(6) 0.192(5) Uani 1 1 d D U . . .
O30B O 0.7242(7) 1.0040(6) 0.4894(6) 0.191(5) Uani 1 1 d D U . . .
C71B C 0.7507(10) 1.0283(8) 0.4877(8) 0.198(7) Uiso 1 1 d D U . . .
C72B C 0.7481(9) 1.0780(7) 0.4463(8) 0.292(13) Uiso 1 1 d D U . . .
C73B C 0.7523(13) 1.1135(10) 0.4601(12) 0.35(2) Uiso 1 1 d D U . . .
H73D H 0.781574 1.107106 0.470061 0.531 Uiso 1 1 calc R U . . .
H73E H 0.751127 1.143149 0.434698 0.531 Uiso 1 1 calc R U . . .
H73F H 0.727159 1.114126 0.484778 0.531 Uiso 1 1 calc R U . . .
C74B C 0.7872(12) 1.0727(14) 0.4097(11) 0.39(2) Uiso 1 1 d D U . . .
H74D H 0.782373 1.048346 0.401926 0.591 Uiso 1 1 calc R U . . .
H74E H 0.788252 1.101422 0.383148 0.591 Uiso 1 1 calc R U . . .
H74F H 0.816146 1.064731 0.420527 0.591 Uiso 1 1 calc R U . . .
C75B C 0.7049(11) 1.0861(12) 0.4312(12) 0.37(2) Uiso 1 1 d D U . . .
H75D H 0.703091 1.061683 0.422124 0.556 Uiso 1 1 calc R U . . .
H75E H 0.679380 1.086535 0.455616 0.556 Uiso 1 1 calc R U . . .
H75F H 0.703348 1.115558 0.405536 0.556 Uiso 1 1 calc R U . . .
O31B O 0.8086(6) 0.9340(6) 0.5258(6) 0.186(6) Uani 1 1 d D U . . .
O32B O 0.7484(6) 0.9112(6) 0.5186(5) 0.165(5) Uani 1 1 d D U . . .
C76B C 0.7889(7) 0.9138(9) 0.5129(9) 0.173(7) Uiso 1 1 d D U . . .
C77B C 0.8251(7) 0.8884(8) 0.4835(7) 0.205(10) Uiso 1 1 d D U . . .
C78B C 0.8612(9) 0.8608(9) 0.5083(9) 0.258(15) Uiso 1 1 d D U . . .
H78D H 0.875857 0.880228 0.515553 0.387 Uiso 1 1 calc R U . . .
H78E H 0.847987 0.836841 0.536083 0.387 Uiso 1 1 calc R U . . .
H78F H 0.883979 0.846794 0.489962 0.387 Uiso 1 1 calc R U . . .
C79B C 0.8451(9) 0.9276(9) 0.4422(8) 0.252(15) Uiso 1 1 d D U . . .
H79D H 0.862542 0.943565 0.451021 0.378 Uiso 1 1 calc R U . . .
H79E H 0.865452 0.915620 0.420898 0.378 Uiso 1 1 calc R U . . .
H79F H 0.820311 0.948956 0.428084 0.378 Uiso 1 1 calc R U . . .
C80B C 0.7997(9) 0.8654(9) 0.4699(9) 0.241(14) Uiso 1 1 d D U . . .
H80D H 0.776615 0.887482 0.453624 0.361 Uiso 1 1 calc R U . . .
H80E H 0.820634 0.851532 0.450423 0.361 Uiso 1 1 calc R U . . .
H80F H 0.784642 0.841579 0.496544 0.361 Uiso 1 1 calc R U . . .
Cr1C Cr 0.94943(14) 0.20578(15) 1.00483(15) 0.1351(15) Uani 0.875 1 d . U P . .
Cr2C Cr 0.92717(17) 0.29654(18) 1.03538(17) 0.1640(17) Uani 0.875 1 d . U P . .
Cr3C Cr 0.84217(19) 0.38181(18) 1.02742(17) 0.1721(18) Uani 0.875 1 d . U P . .
Cr4C Cr 0.73021(19) 0.39691(19) 1.02100(19) 0.1882(19) Uani 0.875 1 d . U P . .
Cr5C Cr 0.67089(18) 0.35388(18) 0.9771(2) 0.1919(19) Uani 0.875 1 d . U P . .
Cr6C Cr 0.68367(15) 0.25422(17) 0.96531(17) 0.1579(16) Uani 0.875 1 d . U P . .
Cr7C Cr 0.77249(14) 0.17144(16) 0.96519(16) 0.1416(15) Uani 0.875 1 d . U P . .
Cr8C Cr 0.88513(14) 0.15850(14) 0.96977(14) 0.1283(14) Uani 0.875 1 d . U P . .
Ni1C Ni 0.94943(14) 0.20578(15) 1.00483(15) 0.1351(15) Uani 0.125 1 d . U P . .
Ni2C Ni 0.92717(17) 0.29654(18) 1.03538(17) 0.1640(17) Uani 0.125 1 d . U P . .
Ni3C Ni 0.84217(19) 0.38181(18) 1.02742(17) 0.1721(18) Uani 0.125 1 d . U P . .
Ni4C Ni 0.73021(19) 0.39691(19) 1.02100(19) 0.1882(19) Uani 0.125 1 d . U P . .
Ni5C Ni 0.67089(18) 0.35388(18) 0.9771(2) 0.1919(19) Uani 0.125 1 d . U P . .
Ni6C Ni 0.68367(15) 0.25422(17) 0.96531(17) 0.1579(16) Uani 0.125 1 d . U P . .
Ni7C Ni 0.77249(14) 0.17144(16) 0.96519(16) 0.1416(15) Uani 0.125 1 d . U P . .
Ni8C Ni 0.88513(14) 0.15850(14) 0.96977(14) 0.1283(14) Uani 0.125 1 d . U P . .
F1C F 0.9065(4) 0.2456(5) 1.0331(4) 0.155(4) Uani 1 1 d . U . . .
F2C F 0.8752(5) 0.3324(5) 1.0111(4) 0.159(3) Uani 1 1 d . U . . .
F3C F 0.7860(5) 0.3587(5) 1.0350(4) 0.165(3) Uani 1 1 d . U . . .
F4C F 0.7256(5) 0.3661(5) 0.9845(5) 0.165(4) Uani 1 1 d . U . . .
F5C F 0.6963(4) 0.2903(5) 0.9924(5) 0.156(4) Uani 1 1 d . U . . .
F6C F 0.7475(4) 0.2338(4) 0.9552(4) 0.142(3) Uani 1 1 d . U . . .
F7C F 0.8203(4) 0.1784(4) 0.9891(4) 0.130(3) Uani 1 1 d . U . . .
F8C F 0.8991(4) 0.2099(4) 0.9754(4) 0.132(3) Uani 1 1 d . U . . .
O1C O 1.0003(6) 0.2003(6) 1.0361(6) 0.173(6) Uani 1 1 d D U . . .
O2C O 0.9812(6) 0.2553(7) 1.0602(6) 0.198(6) Uani 1 1 d D U . . .
C1C C 1.0061(8) 0.2224(9) 1.0554(10) 0.202(8) Uiso 1 1 d D U . . .
C2C C 1.0523(7) 0.2071(9) 1.0759(8) 0.253(12) Uiso 1 1 d D U . . .
C3C C 1.0714(11) 0.1605(9) 1.0817(11) 0.302(18) Uiso 1 1 d D U . . .
H3CA H 1.078450 0.158012 1.052582 0.453 Uiso 1 1 calc R U . . .
H3CB H 1.099450 0.152766 1.093947 0.453 Uiso 1 1 calc R U . . .
H3CC H 1.049109 0.139483 1.102367 0.453 Uiso 1 1 calc R U . . .
C4C C 1.0855(10) 0.2397(11) 1.0433(11) 0.303(18) Uiso 1 1 d D U . . .
H4CA H 1.072443 0.270988 1.039601 0.455 Uiso 1 1 calc R U . . .
H4CB H 1.114089 0.232419 1.054618 0.455 Uiso 1 1 calc R U . . .
H4CC H 1.091706 0.237106 1.014290 0.455 Uiso 1 1 calc R U . . .
C5C C 1.0412(13) 0.2126(14) 1.1184(10) 0.39(2) Uiso 1 1 d D U . . .
H5CA H 1.028496 0.244283 1.113334 0.588 Uiso 1 1 calc R U . . .
H5CB H 1.018679 0.192033 1.139380 0.588 Uiso 1 1 calc R U . . .
H5CC H 1.069020 0.205316 1.130961 0.588 Uiso 1 1 calc R U . . .
O3C O 0.9741(5) 0.2597(5) 0.9515(5) 0.146(5) Uani 1 1 d D U . . .
O4C O 0.9654(6) 0.3152(6) 0.9745(6) 0.184(5) Uani 1 1 d D U . . .
C6C C 0.9808(8) 0.2962(7) 0.9493(7) 0.157(7) Uiso 1 1 d D U . . .
C7C C 1.0148(7) 0.3252(7) 0.9042(6) 0.198(10) Uiso 1 1 d D U . . .
C8C C 1.0270(7) 0.3010(7) 0.8745(7) 0.160(10) Uiso 1 1 d D U . . .
H8CA H 1.042120 0.270474 0.889834 0.240 Uiso 1 1 calc R U . . .
H8CB H 0.999332 0.298351 0.866270 0.240 Uiso 1 1 calc R U . . .
H8CC H 1.047884 0.317947 0.847370 0.240 Uiso 1 1 calc R U . . .
C9C C 1.0546(8) 0.3285(10) 0.9216(9) 0.247(15) Uiso 1 1 d D U . . .
H9CA H 1.043811 0.345136 0.941274 0.370 Uiso 1 1 calc R U . . .
H9CB H 1.068200 0.297699 0.938473 0.370 Uiso 1 1 calc R U . . .
H9CC H 1.077609 0.344726 0.896298 0.370 Uiso 1 1 calc R U . . .
C10C C 0.9919(8) 0.3714(7) 0.8861(8) 0.203(12) Uiso 1 1 d D U . . .
H10G H 0.985137 0.384599 0.908625 0.305 Uiso 1 1 calc R U . . .
H10H H 1.011803 0.390211 0.859229 0.305 Uiso 1 1 calc R U . . .
H10I H 0.963251 0.370615 0.878129 0.305 Uiso 1 1 calc R U . . .
O5C O 0.9510(6) 0.3467(7) 1.0366(7) 0.204(5) Uani 1 1 d D U . . .
O6C O 0.8991(6) 0.4059(6) 1.0177(6) 0.186(5) Uani 1 1 d D U . . .
C11C C 0.9358(8) 0.3865(7) 1.0274(12) 0.222(8) Uiso 1 1 d D U . . .
C12C C 0.9734(8) 0.4171(9) 1.0249(10) 0.333(14) Uiso 1 1 d D U . . .
C13C C 0.9498(12) 0.4510(11) 1.0432(12) 0.35(2) Uiso 1 1 d D U . . .
H13G H 0.925969 0.469965 1.026053 0.530 Uiso 1 1 calc R U . . .
H13H H 0.935871 0.435437 1.074678 0.530 Uiso 1 1 calc R U . . .
H13I H 0.971836 0.470340 1.041004 0.530 Uiso 1 1 calc R U . . .
C14C C 0.9930(11) 0.4390(11) 0.9757(9) 0.314(19) Uiso 1 1 d D U . . .
H14G H 0.968752 0.458824 0.959540 0.471 Uiso 1 1 calc R U . . .
H14H H 1.017040 0.457302 0.971346 0.471 Uiso 1 1 calc R U . . .
H14I H 1.006065 0.415280 0.964023 0.471 Uiso 1 1 calc R U . . .
C15C C 1.0092(11) 0.3879(13) 1.0488(13) 0.42(3) Uiso 1 1 d D U . . .
H15G H 1.024030 0.365724 1.035475 0.626 Uiso 1 1 calc R U . . .
H15H H 1.031888 0.406468 1.046695 0.626 Uiso 1 1 calc R U . . .
H15I H 0.995923 0.371566 1.080369 0.626 Uiso 1 1 calc R U . . .
O7C O 0.8870(7) 0.2832(6) 1.0998(6) 0.202(6) Uani 1 1 d D U . . .
O8C O 0.8418(7) 0.3475(6) 1.0909(5) 0.183(5) Uani 1 1 d D U . . .
C16C C 0.8643(10) 0.3131(8) 1.1112(7) 0.211(8) Uiso 1 1 d D U . . .
C17C C 0.8574(9) 0.3015(8) 1.1646(6) 0.264(12) Uiso 1 1 d D U . . .
C18C C 0.8749(11) 0.2545(8) 1.1868(9) 0.297(18) Uiso 1 1 d D U . . .
H18G H 0.907567 0.249913 1.174613 0.445 Uiso 1 1 calc R U . . .
H18H H 0.870785 0.246841 1.219059 0.445 Uiso 1 1 calc R U . . .
H18I H 0.858348 0.234700 1.182000 0.445 Uiso 1 1 calc R U . . .
C19C C 0.8838(11) 0.3361(11) 1.1642(11) 0.311(19) Uiso 1 1 d D U . . .
H19G H 0.869577 0.366978 1.148478 0.467 Uiso 1 1 calc R U . . .
H19H H 0.883636 0.331453 1.195129 0.467 Uiso 1 1 calc R U . . .
H19I H 0.915470 0.332442 1.148830 0.467 Uiso 1 1 calc R U . . .
C20C C 0.8094(9) 0.3123(12) 1.1800(11) 0.32(2) Uiso 1 1 d D U . . .
H20G H 0.800183 0.344716 1.163306 0.484 Uiso 1 1 calc R U . . .
H20H H 0.791535 0.293672 1.174973 0.484 Uiso 1 1 calc R U . . .
H20I H 0.803972 0.305813 1.212032 0.484 Uiso 1 1 calc R U . . .
O9C O 0.8099(6) 0.4313(6) 1.0477(6) 0.196(5) Uani 1 1 d D U . . .
O10C O 0.7339(6) 0.4279(6) 1.0591(7) 0.198(5) Uani 1 1 d D U . . .
C21C C 0.7687(7) 0.4425(9) 1.0571(11) 0.208(8) Uiso 1 1 d D U . . .
C22C C 0.7589(8) 0.4826(8) 1.0765(8) 0.256(12) Uiso 1 1 d D U . . .
C23C C 0.7287(11) 0.5197(10) 1.0502(11) 0.33(2) Uiso 1 1 d D U . . .
H23G H 0.743833 0.531769 1.018627 0.493 Uiso 1 1 calc R U . . .
H23H H 0.700308 0.508106 1.052735 0.493 Uiso 1 1 calc R U . . .
H23I H 0.721484 0.544019 1.061387 0.493 Uiso 1 1 calc R U . . .
C24C C 0.8060(9) 0.4959(11) 1.0688(11) 0.304(18) Uiso 1 1 d D U . . .
H24G H 0.818340 0.508664 1.036585 0.456 Uiso 1 1 calc R U . . .
H24H H 0.804011 0.518785 1.081123 0.456 Uiso 1 1 calc R U . . .
H24I H 0.826159 0.468841 1.083812 0.456 Uiso 1 1 calc R U . . .
C25C C 0.7382(10) 0.4634(10) 1.1234(8) 0.250(15) Uiso 1 1 d D U . . .
H25G H 0.759528 0.438707 1.139906 0.376 Uiso 1 1 calc R U . . .
H25H H 0.731156 0.487211 1.135337 0.376 Uiso 1 1 calc R U . . .
H25I H 0.709980 0.451297 1.126684 0.376 Uiso 1 1 calc R U . . .
O11C O 0.8375(6) 0.4219(6) 0.9635(5) 0.180(6) Uani 1 1 d D U . . .
O12C O 0.7635(6) 0.4416(6) 0.9681(6) 0.192(5) Uani 1 1 d D U . . .
C26C C 0.8031(7) 0.4431(9) 0.9486(7) 0.184(8) Uiso 1 1 d D U . . .
C27C C 0.8119(8) 0.4815(7) 0.8978(6) 0.229(11) Uiso 1 1 d D U . . .
C28C C 0.8587(8) 0.4733(10) 0.8764(9) 0.262(16) Uiso 1 1 d D U . . .
H28G H 0.879695 0.475507 0.893193 0.393 Uiso 1 1 calc R U . . .
H28H H 0.864039 0.442718 0.876142 0.393 Uiso 1 1 calc R U . . .
H28I H 0.864113 0.496151 0.845591 0.393 Uiso 1 1 calc R U . . .
C29C C 0.8024(11) 0.5270(8) 0.9021(10) 0.278(17) Uiso 1 1 d D U . . .
H29G H 0.824310 0.528606 0.918277 0.417 Uiso 1 1 calc R U . . .
H29H H 0.805458 0.551753 0.872201 0.417 Uiso 1 1 calc R U . . .
H29I H 0.771232 0.530191 0.918730 0.417 Uiso 1 1 calc R U . . .
C30C C 0.7799(9) 0.4786(10) 0.8740(9) 0.244(15) Uiso 1 1 d D U . . .
H30G H 0.748547 0.484284 0.889106 0.365 Uiso 1 1 calc R U . . .
H30H H 0.784685 0.501477 0.843157 0.365 Uiso 1 1 calc R U . . .
H30I H 0.784611 0.448043 0.873708 0.365 Uiso 1 1 calc R U . . .
O13C O 0.6737(7) 0.4368(6) 1.0075(6) 0.207(5) Uani 1 1 d D U . . .
O14C O 0.6460(6) 0.4183(6) 0.9622(7) 0.208(6) Uani 1 1 d D U . . .
C31C C 0.6504(9) 0.4423(8) 0.9803(10) 0.211(8) Uiso 1 1 d D U . . .
C32C C 0.6150(8) 0.4894(7) 0.9697(8) 0.251(12) Uiso 1 1 d D U . . .
C33C C 0.6183(11) 0.5108(10) 0.9986(10) 0.286(17) Uiso 1 1 d D U . . .
H33G H 0.649890 0.517153 0.993311 0.429 Uiso 1 1 calc R U . . .
H33H H 0.597899 0.539479 0.992174 0.429 Uiso 1 1 calc R U . . .
H33I H 0.609388 0.490294 1.030025 0.429 Uiso 1 1 calc R U . . .
C34C C 0.6336(11) 0.5158(10) 0.9211(8) 0.280(17) Uiso 1 1 d D U . . .
H34G H 0.664469 0.522718 0.918019 0.420 Uiso 1 1 calc R U . . .
H34H H 0.634798 0.497581 0.903866 0.420 Uiso 1 1 calc R U . . .
H34I H 0.613669 0.544389 0.909697 0.420 Uiso 1 1 calc R U . . .
C35C C 0.5696(8) 0.4788(10) 0.9752(10) 0.252(15) Uiso 1 1 d D U . . .
H35G H 0.569613 0.464416 0.954771 0.378 Uiso 1 1 calc R U . . .
H35H H 0.559892 0.457744 1.006213 0.378 Uiso 1 1 calc R U . . .
H35I H 0.548403 0.506929 0.968362 0.378 Uiso 1 1 calc R U . . .
O15C O 0.6951(6) 0.3509(6) 1.0728(6) 0.195(5) Uani 1 1 d D U . . .
O16C O 0.6467(6) 0.3378(6) 1.0421(7) 0.199(5) Uani 1 1 d D U . . .
C36C C 0.6660(9) 0.3300(10) 1.0730(7) 0.202(8) Uiso 1 1 d D U . . .
C37C C 0.6409(9) 0.2975(9) 1.1221(7) 0.285(13) Uiso 1 1 d D U . . .
C38C C 0.5920(9) 0.3106(14) 1.1242(13) 0.39(2) Uiso 1 1 d D U . . .
H38G H 0.582988 0.308939 1.098879 0.587 Uiso 1 1 calc R U . . .
H38H H 0.575514 0.289726 1.152393 0.587 Uiso 1 1 calc R U . . .
H38I H 0.584423 0.341851 1.122770 0.587 Uiso 1 1 calc R U . . .
C39C C 0.6517(15) 0.2500(9) 1.1219(13) 0.40(2) Uiso 1 1 d D U . . .
H39G H 0.638486 0.249185 1.098441 0.602 Uiso 1 1 calc R U . . .
H39H H 0.684925 0.242325 1.115891 0.602 Uiso 1 1 calc R U . . .
H39I H 0.638624 0.227841 1.151117 0.602 Uiso 1 1 calc R U . . .
C40C C 0.6605(11) 0.2978(11) 1.1565(9) 0.296(18) Uiso 1 1 d D U . . .
H40G H 0.693472 0.288393 1.151241 0.444 Uiso 1 1 calc R U . . .
H40H H 0.655178 0.328674 1.156178 0.444 Uiso 1 1 calc R U . . .
H40I H 0.646268 0.276549 1.185801 0.444 Uiso 1 1 calc R U . . .
O17C O 0.6107(6) 0.3438(6) 0.9719(7) 0.205(5) Uani 1 1 d D U . . .
O18C O 0.6185(5) 0.2724(6) 0.9780(6) 0.181(5) Uani 1 1 d D U . . .
C41C C 0.5959(6) 0.3073(7) 0.9817(10) 0.206(8) Uiso 1 1 d D U . . .
C42C C 0.5410(6) 0.3105(8) 0.9847(8) 0.238(12) Uiso 1 1 d D U . . .
C43C C 0.5344(11) 0.2995(11) 0.9491(10) 0.293(18) Uiso 1 1 d D U . . .
H43G H 0.550110 0.269088 0.952280 0.440 Uiso 1 1 calc R U . . .
H43H H 0.501662 0.299849 0.950952 0.440 Uiso 1 1 calc R U . . .
H43I H 0.547050 0.322153 0.919930 0.440 Uiso 1 1 calc R U . . .
C44C C 0.5233(10) 0.2740(10) 1.0291(9) 0.285(17) Uiso 1 1 d D U . . .
H44G H 0.537794 0.243935 1.029766 0.428 Uiso 1 1 calc R U . . .
H44H H 0.530509 0.278966 1.053462 0.428 Uiso 1 1 calc R U . . .
H44I H 0.490075 0.275285 1.032883 0.428 Uiso 1 1 calc R U . . .
C45C C 0.5196(9) 0.3546(9) 0.9839(10) 0.269(16) Uiso 1 1 d D U . . .
H45G H 0.525818 0.359043 1.009049 0.403 Uiso 1 1 calc R U . . .
H45H H 0.531848 0.378562 0.955620 0.403 Uiso 1 1 calc R U . . .
H45I H 0.486460 0.356258 0.986643 0.403 Uiso 1 1 calc R U . . .
O19C O 0.6938(6) 0.3680(6) 0.9120(6) 0.177(5) Uani 1 1 d D U . . .
O20C O 0.6905(6) 0.3042(6) 0.9056(6) 0.175(5) Uani 1 1 d D U . . .
C46C C 0.6945(10) 0.3440(7) 0.8926(6) 0.169(7) Uiso 1 1 d D U . . .
C47C C 0.7045(9) 0.3690(8) 0.8382(6) 0.250(12) Uiso 1 1 d D U . . .
C48C C 0.7417(11) 0.3407(11) 0.8223(11) 0.36(2) Uiso 1 1 d D U . . .
H48G H 0.732511 0.310316 0.831952 0.538 Uiso 1 1 calc R U . . .
H48H H 0.749212 0.354675 0.789468 0.538 Uiso 1 1 calc R U . . .
H48I H 0.768589 0.338083 0.834696 0.538 Uiso 1 1 calc R U . . .
C49C C 0.6619(10) 0.3669(12) 0.8241(11) 0.32(2) Uiso 1 1 d D U . . .
H49G H 0.658019 0.334906 0.832537 0.484 Uiso 1 1 calc R U . . .
H49H H 0.635184 0.381030 0.839104 0.484 Uiso 1 1 calc R U . . .
H49I H 0.664700 0.383277 0.791538 0.484 Uiso 1 1 calc R U . . .
C50C C 0.7123(10) 0.4152(8) 0.8268(9) 0.251(15) Uiso 1 1 d D U . . .
H50G H 0.685001 0.431020 0.839233 0.376 Uiso 1 1 calc R U . . .
H50H H 0.738379 0.414729 0.839342 0.376 Uiso 1 1 calc R U . . .
H50I H 0.719003 0.431322 0.794113 0.376 Uiso 1 1 calc R U . . .
O21C O 0.6690(5) 0.2189(6) 0.9377(6) 0.172(5) Uani 1 1 d D U . . .
O22C O 0.7248(5) 0.1616(6) 0.9409(6) 0.167(4) Uani 1 1 d D U . . .
C51C C 0.6906(8) 0.1874(8) 0.9281(9) 0.183(7) Uiso 1 1 d D U . . .
C52C C 0.6623(7) 0.1717(8) 0.9025(8) 0.219(11) Uiso 1 1 d D U . . .
C53C C 0.6154(8) 0.1943(10) 0.9046(10) 0.250(15) Uiso 1 1 d D U . . .
H53G H 0.615952 0.227431 0.889793 0.376 Uiso 1 1 calc R U . . .
H53H H 0.598616 0.184459 0.889393 0.376 Uiso 1 1 calc R U . . .
H53I H 0.600299 0.186044 0.936025 0.376 Uiso 1 1 calc R U . . .
C54C C 0.6886(11) 0.1882(12) 0.8552(8) 0.35(2) Uiso 1 1 d D U . . .
H54G H 0.686372 0.221588 0.842429 0.526 Uiso 1 1 calc R U . . .
H54H H 0.720761 0.175487 0.855156 0.526 Uiso 1 1 calc R U . . .
H54I H 0.675802 0.178187 0.837169 0.526 Uiso 1 1 calc R U . . .
C55C C 0.6638(9) 0.1226(8) 0.9238(9) 0.231(14) Uiso 1 1 d D U . . .
H55G H 0.695751 0.108858 0.921578 0.346 Uiso 1 1 calc R U . . .
H55H H 0.649227 0.113576 0.955410 0.346 Uiso 1 1 calc R U . . .
H55I H 0.647544 0.111991 0.908778 0.346 Uiso 1 1 calc R U . . .
O23C O 0.6734(5) 0.2021(6) 1.0249(6) 0.162(5) Uani 1 1 d D U . . .
O24C O 0.7334(5) 0.1505(5) 1.0230(6) 0.165(5) Uani 1 1 d D U . . .
C56C C 0.6966(7) 0.1655(7) 1.0399(7) 0.164(7) Uiso 1 1 d D U . . .
C57C C 0.6692(8) 0.1292(7) 1.0847(7) 0.234(12) Uiso 1 1 d D U . . .
C58C C 0.6369(10) 0.1535(11) 1.1092(10) 0.299(18) Uiso 1 1 d D U . . .
H58G H 0.616132 0.175597 1.089848 0.449 Uiso 1 1 calc R U . . .
H58H H 0.619294 0.131699 1.135651 0.449 Uiso 1 1 calc R U . . .
H58I H 0.653527 0.169565 1.118610 0.449 Uiso 1 1 calc R U . . .
C59C C 0.6436(12) 0.1082(12) 1.0661(12) 0.39(2) Uiso 1 1 d D U . . .
H59G H 0.621256 0.131522 1.049691 0.585 Uiso 1 1 calc R U . . .
H59H H 0.665312 0.095857 1.045683 0.585 Uiso 1 1 calc R U . . .
H59I H 0.627633 0.083451 1.090792 0.585 Uiso 1 1 calc R U . . .
C60C C 0.7020(10) 0.0955(10) 1.1088(10) 0.304(18) Uiso 1 1 d D U . . .
H60G H 0.722168 0.081107 1.089345 0.456 Uiso 1 1 calc R U . . .
H60H H 0.720288 0.110083 1.118239 0.456 Uiso 1 1 calc R U . . .
H60I H 0.686055 0.072218 1.135280 0.456 Uiso 1 1 calc R U . . .
O25C O 0.7963(5) 0.1074(5) 0.9773(5) 0.148(4) Uani 1 1 d D U . . .
O26C O 0.8706(5) 0.1075(5) 0.9638(5) 0.144(4) Uani 1 1 d D U . . .
C61C C 0.8359(6) 0.0909(7) 0.9710(9) 0.153(7) Uiso 1 1 d D U . . .
C62C C 0.8420(8) 0.0422(7) 0.9667(8) 0.215(11) Uiso 1 1 d D U . . .
C63C C 0.8257(10) 0.0472(11) 0.9276(9) 0.273(17) Uiso 1 1 d D U . . .
H63G H 0.793683 0.060664 0.929362 0.409 Uiso 1 1 calc R U . . .
H63H H 0.844312 0.067181 0.900471 0.409 Uiso 1 1 calc R U . . .
H63I H 0.828125 0.017179 0.926610 0.409 Uiso 1 1 calc R U . . .
C64C C 0.8130(12) 0.0134(11) 1.0095(10) 0.39(2) Uiso 1 1 d D U . . .
H64G H 0.781051 0.027022 1.010490 0.584 Uiso 1 1 calc R U . . .
H64H H 0.815286 -0.017524 1.010646 0.584 Uiso 1 1 calc R U . . .
H64I H 0.823856 0.011963 1.035291 0.584 Uiso 1 1 calc R U . . .
C65C C 0.8892(8) 0.0224(10) 0.9650(11) 0.290(18) Uiso 1 1 d D U . . .
H65G H 0.899608 0.019208 0.991598 0.435 Uiso 1 1 calc R U . . .
H65H H 0.891886 -0.007774 0.964111 0.435 Uiso 1 1 calc R U . . .
H65I H 0.908072 0.042228 0.937972 0.435 Uiso 1 1 calc R U . . .
O27C O 0.8079(5) 0.1923(5) 0.9044(5) 0.143(4) Uani 1 1 d D U . . .
O28C O 0.8784(5) 0.1961(5) 0.9078(5) 0.136(4) Uani 1 1 d D U . . .
C66C C 0.8474(7) 0.2017(9) 0.8878(6) 0.148(7) Uiso 1 1 d D U . . .
C67C C 0.8633(8) 0.2143(8) 0.8345(6) 0.223(11) Uiso 1 1 d D U . . .
C68C C 0.9074(9) 0.1888(12) 0.8242(11) 0.32(2) Uiso 1 1 d D U . . .
H68G H 0.930469 0.194571 0.836404 0.486 Uiso 1 1 calc R U . . .
H68H H 0.904231 0.156081 0.837655 0.486 Uiso 1 1 calc R U . . .
H68I H 0.916886 0.198790 0.791597 0.486 Uiso 1 1 calc R U . . .
C69C C 0.8698(13) 0.2645(9) 0.8139(11) 0.36(2) Uiso 1 1 d D U . . .
H69G H 0.894011 0.269130 0.825633 0.544 Uiso 1 1 calc R U . . .
H69H H 0.878356 0.274806 0.781267 0.544 Uiso 1 1 calc R U . . .
H69I H 0.841136 0.282139 0.821630 0.544 Uiso 1 1 calc R U . . .
C70C C 0.8278(10) 0.2073(12) 0.8174(10) 0.312(19) Uiso 1 1 d D U . . .
H70G H 0.799113 0.224920 0.825085 0.468 Uiso 1 1 calc R U . . .
H70H H 0.836343 0.217514 0.784762 0.468 Uiso 1 1 calc R U . . .
H70I H 0.823688 0.174805 0.830820 0.468 Uiso 1 1 calc R U . . .
O29C O 0.9485(5) 0.1395(5) 0.9504(5) 0.149(4) Uani 1 1 d D U . . .
O30C O 0.9904(5) 0.1645(6) 0.9782(5) 0.155(4) Uani 1 1 d D U . . .
C71C C 0.9846(6) 0.1452(8) 0.9562(8) 0.154(7) Uiso 1 1 d D U . . .
C72C C 1.0296(6) 0.1184(7) 0.9373(7) 0.196(10) Uiso 1 1 d D U . . .
C73C C 1.0231(9) 0.0706(7) 0.9509(9) 0.241(14) Uiso 1 1 d D U . . .
H73G H 1.015952 0.055912 0.983685 0.361 Uiso 1 1 calc R U . . .
H73H H 0.997905 0.069265 0.938348 0.361 Uiso 1 1 calc R U . . .
H73I H 1.051271 0.054711 0.939729 0.361 Uiso 1 1 calc R U . . .
C74C C 1.0681(8) 0.1191(9) 0.9586(9) 0.230(14) Uiso 1 1 d D U . . .
H74G H 1.060777 0.102414 0.991124 0.346 Uiso 1 1 calc R U . . .
H74H H 1.096771 0.104651 0.946445 0.346 Uiso 1 1 calc R U . . .
H74I H 1.071610 0.150817 0.951733 0.346 Uiso 1 1 calc R U . . .
C75C C 1.0403(9) 0.1427(9) 0.8899(7) 0.211(12) Uiso 1 1 d D U . . .
H75G H 1.044125 0.174288 0.883037 0.316 Uiso 1 1 calc R U . . .
H75H H 1.068663 0.127988 0.877687 0.316 Uiso 1 1 calc R U . . .
H75I H 1.015297 0.142542 0.876305 0.316 Uiso 1 1 calc R U . . .
O31C O 0.8910(5) 0.1176(5) 1.0298(5) 0.152(4) Uani 1 1 d D U . . .
O32C O 0.9278(5) 0.1475(5) 1.0571(5) 0.148(5) Uani 1 1 d D U . . .
C76C C 0.9090(8) 0.1164(6) 1.0594(7) 0.152(7) Uiso 1 1 d D U . . .
C77C C 0.9202(7) 0.0655(6) 1.0962(6) 0.179(9) Uiso 1 1 d D U . . .
C78C C 0.9605(8) 0.0425(9) 1.0772(9) 0.245(15) Uiso 1 1 d D U . . .
H78G H 0.986282 0.060490 1.067687 0.367 Uiso 1 1 calc R U . . .
H78H H 0.968030 0.012187 1.099878 0.367 Uiso 1 1 calc R U . . .
H78I H 0.954600 0.039407 1.051323 0.367 Uiso 1 1 calc R U . . .
C79C C 0.9268(10) 0.0724(10) 1.1360(8) 0.252(15) Uiso 1 1 d D U . . .
H79G H 0.952948 0.089712 1.127057 0.378 Uiso 1 1 calc R U . . .
H79H H 0.899183 0.089376 1.146491 0.378 Uiso 1 1 calc R U . . .
H79I H 0.932602 0.042647 1.160136 0.378 Uiso 1 1 calc R U . . .
C80C C 0.8816(7) 0.0400(8) 1.1107(9) 0.231(14) Uiso 1 1 d D U . . .
H80G H 0.854780 0.056159 1.123336 0.346 Uiso 1 1 calc R U . . .
H80H H 0.875127 0.036855 1.084960 0.346 Uiso 1 1 calc R U . . .
H80I H 0.888558 0.009635 1.133515 0.346 Uiso 1 1 calc R U . . .
Ni1D Ni 0.93664(11) 0.60697(12) 0.35367(11) 0.1039(13) Uani 1 1 d . U . . .
Ni2D Ni 0.85367(11) 0.64888(12) 0.40483(11) 0.1079(13) Uani 1 1 d . . . . .
Ni3D Ni 0.85796(11) 0.62153(12) 0.50493(11) 0.1056(13) Uani 1 1 d . . . . .
O7D O 0.8164(4) 0.6153(5) 0.4687(4) 0.118(4) Uani 1 1 d . . . . .
H7DA H 0.785199 0.631156 0.473374 0.177 Uiso 1 1 calc R U . . .
H7DB H 0.814566 0.583056 0.475127 0.177 Uiso 1 1 calc R U . . .
Ni4D Ni 0.85307(11) 0.59528(12) 0.60604(11) 0.1073(13) Uani 1 1 d . . . . .
Ni5D Ni 0.91712(11) 0.50891(13) 0.65184(11) 0.1086(13) Uani 1 1 d . U . . .
O14D O 0.9082(4) 0.5785(4) 0.6399(4) 0.111(4) Uani 1 1 d . . . . .
H14J H 0.935225 0.594206 0.620567 0.167 Uiso 1 1 calc R U . . .
H14K H 0.899525 0.583939 0.667873 0.167 Uiso 1 1 calc R U . . .
Ni6D Ni 0.97861(11) 0.42516(12) 0.70551(10) 0.1058(13) Uani 1 1 d . . . . .
O21D O 1.0052(4) 0.3667(4) 0.6918(4) 0.112(4) Uani 1 1 d . . . . .
H21D H 1.012700 0.339899 0.718706 0.168 Uiso 1 1 calc R U . . .
H21E H 0.984622 0.359015 0.677934 0.168 Uiso 1 1 calc R U . . .
Cl1D Cl 0.9904(2) 0.7512(2) 0.2007(2) 0.175(3) Uani 1 1 d D U . . .
O1D O 0.9005(4) 0.6694(4) 0.3469(4) 0.107(4) Uani 1 1 d D U . . .
N1D N 0.9392(4) 0.7109(5) 0.2784(4) 0.105(5) Uani 1 1 d D U . . .
C1D C 0.9021(6) 0.7091(6) 0.3120(6) 0.108(6) Uani 1 1 d D U . . .
C2D C 0.8681(6) 0.7460(6) 0.3116(6) 0.125(7) Uani 1 1 d D U . . .
H2D H 0.842826 0.744323 0.335383 0.150 Uiso 1 1 calc R U . . .
C3D C 0.8754(7) 0.7842(7) 0.2735(7) 0.152(8) Uani 1 1 d D U . . .
H3D H 0.854236 0.810563 0.271755 0.183 Uiso 1 1 calc R U . . .
C4D C 0.9120(7) 0.7886(7) 0.2357(7) 0.159(8) Uani 1 1 d D U . . .
H4D H 0.914174 0.814980 0.208400 0.191 Uiso 1 1 calc R U . . .
C5D C 0.9435(6) 0.7504(7) 0.2434(6) 0.135(7) Uani 1 1 d D U . . .
Cl2D Cl 0.7332(3) 0.5282(3) 0.4821(3) 0.207(3) Uani 1 1 d D U . . .
O2D O 0.8759(4) 0.5879(4) 0.3979(4) 0.098(4) Uani 1 1 d D U . . .
N2D N 0.8101(5) 0.5575(4) 0.4347(4) 0.141(6) Uani 1 1 d D U . . .
C6D C 0.8501(6) 0.5562(6) 0.4055(6) 0.120(5) Uani 1 1 d D U . . .
C7D C 0.8577(7) 0.5333(7) 0.3765(7) 0.135(6) Uani 1 1 d D U . . .
H7D H 0.884803 0.534799 0.354585 0.162 Uiso 1 1 calc R U . . .
C8D C 0.8235(7) 0.5087(8) 0.3819(7) 0.151(7) Uani 1 1 d D U . . .
H8D H 0.827389 0.492981 0.362784 0.181 Uiso 1 1 calc R U . . .
C9D C 0.7819(7) 0.5054(8) 0.4149(7) 0.159(7) Uani 1 1 d D U . . .
H9D H 0.757753 0.489225 0.418046 0.191 Uiso 1 1 calc R U . . .
C10D C 0.7814(7) 0.5285(8) 0.4412(7) 0.153(7) Uani 1 1 d D U . . .
Cl3D Cl 0.6815(2) 0.6631(3) 0.4847(2) 0.191(3) Uani 1 1 d D U . . .
O8D O 0.8095(4) 0.6087(4) 0.5628(4) 0.116(4) Uani 1 1 d D U . . .
N3D N 0.7480(5) 0.6338(3) 0.5285(5) 0.129(6) Uani 1 1 d D U . . .
C15D C 0.7644(6) 0.6203(8) 0.5669(6) 0.126(6) Uani 1 1 d D U . . .
C16D C 0.7364(6) 0.6141(8) 0.6084(6) 0.130(6) Uani 1 1 d D U . . .
H16D H 0.749110 0.603353 0.634711 0.156 Uiso 1 1 calc R U . . .
C17D C 0.6900(6) 0.6239(9) 0.6104(6) 0.155(7) Uani 1 1 d D U . . .
H17D H 0.670549 0.621052 0.638287 0.186 Uiso 1 1 calc R U . . .
C18D C 0.6700(6) 0.6384(9) 0.5712(6) 0.151(7) Uani 1 1 d D U . . .
H18J H 0.638075 0.642428 0.571724 0.182 Uiso 1 1 calc R U . . .
C19D C 0.7028(6) 0.6457(9) 0.5331(6) 0.142(7) Uani 1 1 d D U . . .
Cl4D Cl 0.9956(3) 0.6682(3) 0.6117(2) 0.220(4) Uani 1 1 d D U . . .
O9D O 0.8950(4) 0.6294(4) 0.5448(4) 0.108(4) Uani 1 1 d D U . . .
N4D N 0.9423(4) 0.6508(5) 0.5728(5) 0.120(5) Uani 1 1 d D U . . .
C20D C 0.9221(6) 0.6602(7) 0.5374(6) 0.113(5) Uani 1 1 d D U . . .
C21D C 0.9254(7) 0.7004(7) 0.4988(6) 0.120(6) Uani 1 1 d D U . . .
H21F H 0.910713 0.705811 0.474808 0.144 Uiso 1 1 calc R U . . .
C22D C 0.9506(8) 0.7318(7) 0.4969(7) 0.145(7) Uani 1 1 d D U . . .
H22D H 0.953198 0.759726 0.471183 0.174 Uiso 1 1 calc R U . . .
C23D C 0.9734(8) 0.7235(7) 0.5331(7) 0.153(7) Uani 1 1 d D U . . .
H23J H 0.990058 0.745051 0.533248 0.184 Uiso 1 1 calc R U . . .
C24D C 0.9684(8) 0.6812(8) 0.5671(7) 0.148(7) Uani 1 1 d D U . . .
Cl5D Cl 0.9031(2) 0.6301(2) 0.7278(2) 0.168(3) Uani 1 1 d D U . . .
O15D O 0.9515(4) 0.4891(4) 0.7038(4) 0.106(4) Uani 1 1 d D U . . .
N5D N 0.9299(3) 0.5532(5) 0.7188(4) 0.136(6) Uani 1 1 d D U . . .
C29D C 0.9481(7) 0.5080(7) 0.7330(6) 0.121(5) Uani 1 1 d D U . . .
C30D C 0.9639(7) 0.4837(7) 0.7736(6) 0.125(6) Uani 1 1 d D U . . .
H30T H 0.976912 0.452718 0.782464 0.150 Uiso 1 1 calc R U . . .
C31D C 0.9593(8) 0.5078(7) 0.7997(7) 0.141(7) Uani 1 1 d D U . . .
H31D H 0.969482 0.492340 0.827511 0.169 Uiso 1 1 calc R U . . .
C32D C 0.9402(8) 0.5545(7) 0.7882(6) 0.148(7) Uani 1 1 d D U . . .
H32D H 0.939142 0.571471 0.805649 0.177 Uiso 1 1 calc R U . . .
C33D C 0.9234(8) 0.5722(6) 0.7485(7) 0.151(6) Uani 1 1 d D U . . .
Cl6D Cl 0.9252(2) 0.2806(2) 0.6956(2) 0.163(3) Uani 1 1 d D U . . .
O16D O 0.9277(4) 0.4384(4) 0.6692(4) 0.100(4) Uani 1 1 d D U . . .
N6D N 0.9219(5) 0.3658(5) 0.6814(3) 0.112(5) Uani 1 1 d D U . . .
C34D C 0.9004(6) 0.4091(6) 0.6745(7) 0.110(5) Uani 1 1 d D U . . .
C35D C 0.8542(6) 0.4212(7) 0.6716(7) 0.126(6) Uani 1 1 d D U . . .
H35J H 0.840153 0.451782 0.664090 0.151 Uiso 1 1 calc R U . . .
C36D C 0.8302(7) 0.3858(7) 0.6804(8) 0.139(7) Uani 1 1 d D U . . .
H36D H 0.797850 0.391867 0.683624 0.167 Uiso 1 1 calc R U . . .
C37D C 0.8502(6) 0.3407(7) 0.6852(7) 0.138(7) Uani 1 1 d D U . . .
H37D H 0.834124 0.317620 0.687084 0.165 Uiso 1 1 calc R U . . .
C38D C 0.8962(7) 0.3351(6) 0.6866(8) 0.131(6) Uani 1 1 d D U . . .
O3D O 0.9622(4) 0.6052(4) 0.4037(4) 0.098(4) Uani 1 1 d D U . . .
O4D O 0.9036(4) 0.6330(4) 0.4439(4) 0.094(4) Uani 1 1 d D U . . .
C11D C 0.9447(6) 0.6149(7) 0.4363(6) 0.101(6) Uani 1 1 d D U . . .
C12D C 0.9744(6) 0.6046(7) 0.4703(6) 0.113(7) Uani 1 1 d D U . . .
H12A H 0.956696 0.613858 0.494493 0.169 Uiso 1 1 calc R U . . .
H12B H 0.984467 0.571814 0.482673 0.169 Uiso 1 1 calc R U . . .
H12C H 1.001110 0.621570 0.455595 0.169 Uiso 1 1 calc R U . . .
O5D O 0.8323(5) 0.7097(4) 0.4106(4) 0.113(4) Uani 1 1 d D U . . .
O6D O 0.8331(4) 0.6892(5) 0.4833(4) 0.110(4) Uani 1 1 d D U . . .
C13D C 0.8243(8) 0.7163(7) 0.4452(6) 0.112(6) Uani 1 1 d D U . . .
C14D C 0.8068(7) 0.7645(6) 0.4411(6) 0.133(8) Uani 1 1 d D U . . .
H14L H 0.801644 0.765818 0.470605 0.199 Uiso 1 1 calc R U . . .
H14M H 0.829461 0.785021 0.420204 0.199 Uiso 1 1 calc R U . . .
H14N H 0.778011 0.773911 0.429882 0.199 Uiso 1 1 calc R U . . .
O10D O 0.8822(4) 0.5547(5) 0.5263(4) 0.103(4) Uani 1 1 d D U . . .
O11D O 0.8809(4) 0.5326(4) 0.6001(4) 0.106(4) Uani 1 1 d D U . . .
C25D C 0.8901(7) 0.5275(7) 0.5634(6) 0.104(6) Uani 1 1 d D U . . .
C26D C 0.9154(7) 0.4819(6) 0.5633(6) 0.121(7) Uani 1 1 d D U . . .
H26A H 0.920717 0.461736 0.593562 0.181 Uiso 1 1 calc R U . . .
H26B H 0.896962 0.467686 0.553635 0.181 Uiso 1 1 calc R U . . .
H26C H 0.944818 0.487080 0.542543 0.181 Uiso 1 1 calc R U . . .
O12D O 0.8104(4) 0.5640(5) 0.6639(4) 0.125(5) Uani 1 1 d D U . . .
O13D O 0.8581(4) 0.5035(5) 0.6982(4) 0.123(5) Uani 1 1 d D U . . .
C27D C 0.8202(7) 0.5276(7) 0.6948(7) 0.119(7) Uani 1 1 d D U . . .
C28D C 0.7841(6) 0.5110(6) 0.7372(6) 0.115(7) Uani 1 1 d D U . . .
H28J H 0.796354 0.482037 0.758765 0.172 Uiso 1 1 calc R U . . .
H28K H 0.775821 0.533778 0.750467 0.172 Uiso 1 1 calc R U . . .
H28L H 0.756893 0.506378 0.729637 0.172 Uiso 1 1 calc R U . . .
O17D O 0.9760(4) 0.5155(4) 0.6078(4) 0.102(4) Uani 1 1 d D U . . .
O18D O 1.0227(4) 0.4543(5) 0.6422(4) 0.101(4) Uani 1 1 d D U . . .
C39D C 1.0117(6) 0.4898(7) 0.6097(6) 0.099(6) Uani 1 1 d D U . . .
C40D C 1.0463(6) 0.5026(7) 0.5658(6) 0.126(8) Uani 1 1 d D U . . .
H40J H 1.073896 0.480710 0.569809 0.189 Uiso 1 1 calc R U . . .
H40K H 1.032913 0.502063 0.542331 0.189 Uiso 1 1 calc R U . . .
H40L H 1.054282 0.533373 0.556934 0.189 Uiso 1 1 calc R U . . .
O19D O 1.0278(4) 0.4148(5) 0.7402(4) 0.111(4) Uani 1 1 d D U . . .
O20D O 1.0885(4) 0.3917(5) 0.6972(4) 0.121(5) Uani 1 1 d D U . . .
C41D C 1.0687(6) 0.4020(8) 0.7296(7) 0.119(6) Uani 1 1 d D U . . .
C42D C 1.1005(6) 0.4024(7) 0.7580(6) 0.130(8) Uani 1 1 d D U . . .
H42A H 1.131884 0.391835 0.747094 0.195 Uiso 1 1 calc R U . . .
H42B H 1.099237 0.433585 0.755971 0.195 Uiso 1 1 calc R U . . .
H42C H 1.090763 0.382171 0.789371 0.195 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S101 C113 1.778(10) . ?
S101 C116 1.779(14) . ?
N101 C101 1.292(16) . ?
N101 C105 1.322(16) . ?
N101 Ni2D 2.077(15) . ?
N102 H10J 0.9100 . ?
N102 H10K 0.9100 . ?
N102 C108 1.422(16) . ?
N102 C109 1.435(17) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(18) . ?
C102 H102 0.9500 . ?
C102 C103 1.367(19) . ?
C103 C104 1.366(19) . ?
C103 C106 1.487(19) . ?
C104 H104 0.9500 . ?
C104 C105 1.345(17) . ?
C105 H105 0.9500 . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 C107 1.428(17) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 C108 1.491(17) . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C109 C110 1.468(16) . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
S201 C213 1.791(11) . ?
S201 C216 1.778(15) . ?
N201 C201 1.307(16) . ?
N201 C205 1.298(16) . ?
N201 Ni4D 2.125(16) . ?
N202 H20J 0.9100 . ?
N202 H20K 0.9100 . ?
N202 C208 1.410(16) . ?
N202 C209 1.462(18) . ?
C201 H201 0.9500 . ?
C201 C202 1.372(18) . ?
C202 H202 0.9500 . ?
C202 C203 1.369(18) . ?
C203 C204 1.356(19) . ?
C203 C206 1.486(19) . ?
C204 H204 0.9500 . ?
C204 C205 1.347(18) . ?
C205 H205 0.9500 . ?
C206 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C206 C207 1.448(17) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C207 C208 1.483(18) . ?
C208 H20P 0.9900 . ?
C208 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 H20S 0.9900 . ?
C209 C210 1.470(17) . ?
C210 C211 1.3900 . ?
C210 C215 1.3900 . ?
C211 H211 0.9500 . ?
C211 C212 1.3900 . ?
C212 H212 0.9500 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 H214 0.9500 . ?
C214 C215 1.3900 . ?
C215 H215 0.9500 . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
S301 C313 1.796(12) . ?
S301 C316 1.799(14) . ?
N301 C301 1.296(17) . ?
N301 C305 1.306(16) . ?
N301 Ni6D 2.144(16) . ?
N302 H30J 0.9100 . ?
N302 H30K 0.9100 . ?
N302 C308 1.405(17) . ?
N302 C309 1.460(18) . ?
C301 H301 0.9500 . ?
C301 C302 1.382(18) . ?
C302 H302 0.9500 . ?
C302 C303 1.376(19) . ?
C303 C304 1.360(19) . ?
C303 C306 1.470(19) . ?
C304 H304 0.9500 . ?
C304 C305 1.348(18) . ?
C305 H305 0.9500 . ?
C306 H30L 0.9900 . ?
C306 H30M 0.9900 . ?
C306 C307 1.420(17) . ?
C307 H30N 0.9900 . ?
C307 H30O 0.9900 . ?
C307 C308 1.479(18) . ?
C308 H30P 0.9900 . ?
C308 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 H30S 0.9900 . ?
C309 C310 1.477(17) . ?
C310 C311 1.3900 . ?
C310 C315 1.3900 . ?
C311 H311 0.9500 . ?
C311 C312 1.3900 . ?
C312 H312 0.9500 . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C314 H314 0.9500 . ?
C314 C315 1.3900 . ?
C315 H315 0.9500 . ?
C316 H31A 0.9800 . ?
C316 H31B 0.9800 . ?
C316 H31C 0.9800 . ?
Cr1A F1A 1.917(13) . ?
Cr1A F8A 1.945(12) . ?
Cr1A O1A 1.999(17) . ?
Cr1A O3A 1.968(15) . ?
Cr1A O30A 1.881(16) . ?
Cr1A O32A 1.958(16) . ?
Cr2A F1A 1.949(12) . ?
Cr2A F2A 1.931(14) . ?
Cr2A O2A 1.948(17) . ?
Cr2A O4A 1.928(16) . ?
Cr2A O5A 1.991(16) . ?
Cr2A O7A 1.941(16) . ?
Cr3A F2A 1.883(13) . ?
Cr3A F3A 1.881(13) . ?
Cr3A O6A 1.911(15) . ?
Cr3A O8A 1.963(15) . ?
Cr3A O9A 1.916(16) . ?
Cr3A O11A 1.936(15) . ?
Cr4A F3A 1.940(14) . ?
Cr4A F4A 1.914(13) . ?
Cr4A O10A 1.938(16) . ?
Cr4A O12A 1.957(16) . ?
Cr4A O13A 1.937(17) . ?
Cr4A O15A 1.943(16) . ?
Cr5A F4A 1.936(13) . ?
Cr5A F5A 1.947(14) . ?
Cr5A O14A 1.947(17) . ?
Cr5A O16A 1.966(16) . ?
Cr5A O17A 1.899(17) . ?
Cr5A O19A 1.925(17) . ?
Cr6A F5A 1.893(14) . ?
Cr6A F6A 1.859(13) . ?
Cr6A O18A 1.997(18) . ?
Cr6A O20A 2.053(17) . ?
Cr6A O21A 2.005(16) . ?
Cr6A O23A 1.988(17) . ?
Cr7A F6A 2.010(13) . ?
Cr7A F7A 2.023(11) . ?
Cr7A O22A 1.973(14) . ?
Cr7A O24A 2.048(15) . ?
Cr7A O25A 1.993(15) . ?
Cr7A O27A 2.008(14) . ?
Cr8A F7A 1.900(13) . ?
Cr8A F8A 1.932(10) . ?
Cr8A O26A 1.947(14) . ?
Cr8A O28A 1.980(13) . ?
Cr8A O29A 1.958(16) . ?
Cr8A O31A 1.992(14) . ?
O1A C1A 1.201(13) . ?
O2A C1A 1.212(13) . ?
C1A C2A 1.603(14) . ?
C2A C3A 1.454(14) . ?
C2A C4A 1.501(14) . ?
C2A C5A 1.452(14) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O3A C6A 1.216(13) . ?
O4A C6A 1.215(13) . ?
C6A C7A 1.645(14) . ?
C7A C8A 1.453(14) . ?
C7A C9A 1.497(14) . ?
C7A C10A 1.440(14) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
O5A C11A 1.220(13) . ?
O6A C11A 1.192(13) . ?
C11A C12A 1.615(14) . ?
C12A C13A 1.430(14) . ?
C12A C14A 1.504(14) . ?
C12A C15A 1.456(15) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
O7A C16A 1.220(13) . ?
O8A C16A 1.218(13) . ?
C16A C17A 1.629(14) . ?
C17A C18A 1.447(14) . ?
C17A C19A 1.505(15) . ?
C17A C20A 1.444(14) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
O9A C21A 1.216(13) . ?
O10A C21A 1.228(13) . ?
C21A C22A 1.620(14) . ?
C22A C23A 1.452(14) . ?
C22A C24A 1.503(14) . ?
C22A C25A 1.450(14) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O11A C26A 1.216(13) . ?
O12A C26A 1.214(13) . ?
C26A C27A 1.631(14) . ?
C27A C28A 1.450(14) . ?
C27A C29A 1.515(14) . ?
C27A C30A 1.444(14) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
O13A C31A 1.242(13) . ?
O14A C31A 1.214(13) . ?
C31A C32A 1.617(14) . ?
C32A C33A 1.445(15) . ?
C32A C34A 1.508(15) . ?
C32A C35A 1.438(14) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
O15A C36A 1.232(13) . ?
O16A C36A 1.218(13) . ?
C36A C37A 1.626(14) . ?
C37A C38A 1.449(15) . ?
C37A C39A 1.516(15) . ?
C37A C40A 1.454(14) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
O17A C41A 1.230(13) . ?
O18A C41A 1.219(13) . ?
C41A C42A 1.630(14) . ?
C42A C43A 1.460(14) . ?
C42A C44A 1.513(15) . ?
C42A C45A 1.450(15) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
O19A C46A 1.215(13) . ?
O20A C46A 1.224(13) . ?
C46A C47A 1.621(14) . ?
C47A C48A 1.454(14) . ?
C47A C49A 1.512(14) . ?
C47A C50A 1.433(14) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
O21A C51A 1.232(13) . ?
O22A C51A 1.206(13) . ?
C51A C52A 1.609(13) . ?
C52A C53A 1.454(14) . ?
C52A C54A 1.519(14) . ?
C52A C55A 1.444(14) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O23A C56A 1.234(13) . ?
O24A C56A 1.217(13) . ?
C56A C57A 1.634(14) . ?
C57A C58A 1.443(14) . ?
C57A C59A 1.517(14) . ?
C57A C60A 1.444(14) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
O25A C61A 1.238(13) . ?
O26A C61A 1.219(13) . ?
C61A C62A 1.623(14) . ?
C62A C63A 1.442(14) . ?
C62A C64A 1.511(15) . ?
C62A C65A 1.436(14) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
O27A C66A 1.227(12) . ?
O28A C66A 1.205(12) . ?
C66A C67A 1.610(13) . ?
C67A C68A 1.455(13) . ?
C67A C69A 1.509(14) . ?
C67A C70A 1.458(13) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
O29A C71A 1.216(13) . ?
O30A C71A 1.220(13) . ?
C71A C72A 1.610(14) . ?
C72A C73A 1.461(14) . ?
C72A C74A 1.525(14) . ?
C72A C75A 1.438(14) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
O31A C76A 1.218(13) . ?
O32A C76A 1.226(13) . ?
C76A C77A 1.629(14) . ?
C77A C78A 1.423(14) . ?
C77A C79A 1.517(15) . ?
C77A C80A 1.455(14) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
Cr1B F1B 1.917(15) . ?
Cr1B F2B 1.937(15) . ?
Cr1B O2B 1.940(18) . ?
Cr1B O4B 1.980(16) . ?
Cr1B O5B 1.882(18) . ?
Cr1B O7B 1.938(16) . ?
Cr2B F2B 1.947(15) . ?
Cr2B F3B 1.942(15) . ?
Cr2B O6B 1.984(19) . ?
Cr2B O8B 2.014(16) . ?
Cr2B O9B 1.963(18) . ?
Cr2B O11B 2.019(17) . ?
Cr3B F3B 1.921(15) . ?
Cr3B F4B 1.935(16) . ?
Cr3B O10B 1.987(19) . ?
Cr3B O12B 1.979(16) . ?
Cr3B O13B 2.013(17) . ?
Cr3B O15B 1.998(15) . ?
Cr4B F4B 2.006(16) . ?
Cr4B F5B 1.958(16) . ?
Cr4B O14B 2.024(18) . ?
Cr4B O16B 2.013(15) . ?
Cr4B O17B 1.857(19) . ?
Cr4B O19B 2.101(18) . ?
Cr5B F5B 1.892(16) . ?
Cr5B F6B 1.995(17) . ?
Cr5B O18B 1.99(2) . ?
Cr5B O20B 1.84(2) . ?
Cr5B O21B 2.00(2) . ?
Cr5B O23B 1.94(2) . ?
Cr6B F6B 1.876(18) . ?
Cr6B F7B 1.914(16) . ?
Cr6B O22B 1.91(2) . ?
Cr6B O24B 2.04(2) . ?
Cr6B O25B 1.90(2) . ?
Cr6B O27B 2.01(2) . ?
Cr7B F7B 1.944(15) . ?
Cr7B F8B 1.904(15) . ?
Cr7B O26B 1.937(19) . ?
Cr7B O28B 1.961(17) . ?
Cr7B O29B 1.934(18) . ?
Cr7B O31B 2.046(17) . ?
Cr8B F1B 1.922(15) . ?
Cr8B F8B 1.896(14) . ?
Cr8B O1B 1.929(17) . ?
Cr8B O3B 1.925(16) . ?
Cr8B O30B 1.923(19) . ?
Cr8B O32B 1.939(15) . ?
O1B C1B 1.218(13) . ?
O2B C1B 1.219(13) . ?
C1B C2B 1.632(14) . ?
C2B C3B 1.446(15) . ?
C2B C4B 1.495(14) . ?
C2B C5B 1.454(14) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
O3B C6B 1.220(13) . ?
O4B C6B 1.208(13) . ?
C6B C7B 1.627(14) . ?
C7B C8B 1.449(14) . ?
C7B C9B 1.510(15) . ?
C7B C10B 1.437(14) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O5B C11B 1.210(13) . ?
O6B C11B 1.226(13) . ?
C11B C12B 1.633(14) . ?
C12B C13B 1.444(15) . ?
C12B C14B 1.519(15) . ?
C12B C15B 1.449(15) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
O7B C16B 1.235(13) . ?
O8B C16B 1.210(13) . ?
C16B C17B 1.625(14) . ?
C17B C18B 1.442(14) . ?
C17B C19B 1.499(14) . ?
C17B C20B 1.455(14) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O9B C21B 1.208(13) . ?
O10B C21B 1.222(13) . ?
C21B C22B 1.615(14) . ?
C22B C23B 1.445(14) . ?
C22B C24B 1.503(14) . ?
C22B C25B 1.457(15) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O11B C26B 1.229(13) . ?
O12B C26B 1.208(13) . ?
C26B C27B 1.637(14) . ?
C27B C28B 1.439(14) . ?
C27B C29B 1.511(15) . ?
C27B C30B 1.436(14) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
O13B C31B 1.222(13) . ?
O14B C31B 1.226(13) . ?
C31B C32B 1.640(14) . ?
C32B C33B 1.457(14) . ?
C32B C34B 1.508(14) . ?
C32B C35B 1.446(14) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
O15B C36B 1.225(13) . ?
O16B C36B 1.212(13) . ?
C36B C37B 1.613(13) . ?
C37B C38B 1.466(13) . ?
C37B C39B 1.508(14) . ?
C37B C40B 1.447(13) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O17B C41B 1.212(14) . ?
O18B C41B 1.220(13) . ?
C41B C42B 1.634(14) . ?
C42B C43B 1.461(15) . ?
C42B C44B 1.494(15) . ?
C42B C45B 1.419(15) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
O19B C46B 1.242(14) . ?
O20B C46B 1.248(14) . ?
C46B C47B 1.638(14) . ?
C47B C48B 1.443(14) . ?
C47B C49B 1.506(15) . ?
C47B C50B 1.464(15) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
O21B C51B 1.239(14) . ?
O22B C51B 1.244(14) . ?
C51B C52B 1.628(14) . ?
C52B C53B 1.453(15) . ?
C52B C54B 1.526(15) . ?
C52B C55B 1.441(15) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O23B C56B 1.228(14) . ?
O24B C56B 1.220(14) . ?
C56B C57B 1.619(14) . ?
C57B C58B 1.459(15) . ?
C57B C59B 1.516(15) . ?
C57B C60B 1.444(15) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
O25B C61B 1.232(14) . ?
O26B C61B 1.211(14) . ?
C61B C62B 1.637(14) . ?
C62B C63B 1.457(15) . ?
C62B C64B 1.515(15) . ?
C62B C65B 1.435(14) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
O27B C66B 1.220(14) . ?
O28B C66B 1.209(13) . ?
C66B C67B 1.630(14) . ?
C67B C68B 1.450(15) . ?
C67B C69B 1.507(15) . ?
C67B C70B 1.447(15) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
O29B C71B 1.217(13) . ?
O30B C71B 1.217(13) . ?
C71B C72B 1.626(14) . ?
C72B C73B 1.452(15) . ?
C72B C74B 1.521(15) . ?
C72B C75B 1.459(15) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
O31B C76B 1.228(13) . ?
O32B C76B 1.214(13) . ?
C76B C77B 1.625(14) . ?
C77B C78B 1.455(14) . ?
C77B C79B 1.519(14) . ?
C77B C80B 1.438(14) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
Cr1C F1C 2.001(13) . ?
Cr1C F8C 1.973(11) . ?
Cr1C O1C 2.017(16) . ?
Cr1C O3C 2.009(16) . ?
Cr1C O30C 1.981(16) . ?
Cr1C O32C 2.052(16) . ?
Cr2C F1C 1.929(13) . ?
Cr2C F2C 1.898(15) . ?
Cr2C O2C 2.006(18) . ?
Cr2C O4C 1.982(17) . ?
Cr2C O5C 1.941(18) . ?
Cr2C O7C 2.107(19) . ?
Cr3C F2C 1.925(14) . ?
Cr3C F3C 1.923(15) . ?
Cr3C O6C 1.946(18) . ?
Cr3C O8C 1.936(17) . ?
Cr3C O9C 1.991(17) . ?
Cr3C O11C 2.005(17) . ?
Cr4C F3C 1.917(16) . ?
Cr4C F4C 1.928(14) . ?
Cr4C O10C 1.971(17) . ?
Cr4C O12C 1.947(18) . ?
Cr4C O13C 1.954(18) . ?
Cr4C O15C 1.978(18) . ?
Cr5C F4C 1.885(14) . ?
Cr5C F5C 1.946(13) . ?
Cr5C O14C 1.965(18) . ?
Cr5C O16C 1.986(19) . ?
Cr5C O17C 1.986(18) . ?
Cr5C O19C 1.995(18) . ?
Cr6C F5C 1.902(13) . ?
Cr6C F6C 1.912(12) . ?
Cr6C O18C 1.939(16) . ?
Cr6C O20C 1.964(17) . ?
Cr6C O21C 1.924(17) . ?
Cr6C O23C 1.998(17) . ?
Cr7C F6C 1.929(13) . ?
Cr7C F7C 1.919(11) . ?
Cr7C O22C 1.969(15) . ?
Cr7C O24C 1.920(16) . ?
Cr7C O25C 1.962(15) . ?
Cr7C O27C 1.947(15) . ?
Cr8C F7C 1.976(12) . ?
Cr8C F8C 1.904(12) . ?
Cr8C O26C 1.904(15) . ?
Cr8C O28C 1.951(15) . ?
Cr8C O29C 1.933(15) . ?
Cr8C O31C 1.913(15) . ?
O1C C1C 1.214(13) . ?
O2C C1C 1.223(13) . ?
C1C C2C 1.614(14) . ?
C2C C3C 1.456(14) . ?
C2C C4C 1.497(15) . ?
C2C C5C 1.457(15) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
O3C C6C 1.217(13) . ?
O4C C6C 1.200(13) . ?
C6C C7C 1.626(14) . ?
C7C C8C 1.451(14) . ?
C7C C9C 1.511(14) . ?
C7C C10C 1.457(14) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
O5C C11C 1.214(13) . ?
O6C C11C 1.211(13) . ?
C11C C12C 1.629(14) . ?
C12C C13C 1.461(15) . ?
C12C C14C 1.507(15) . ?
C12C C15C 1.447(15) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
O7C C16C 1.213(13) . ?
O8C C16C 1.206(13) . ?
C16C C17C 1.633(14) . ?
C17C C18C 1.442(14) . ?
C17C C19C 1.507(15) . ?
C17C C20C 1.443(15) . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
O9C C21C 1.230(13) . ?
O10C C21C 1.225(13) . ?
C21C C22C 1.637(14) . ?
C22C C23C 1.458(15) . ?
C22C C24C 1.509(14) . ?
C22C C25C 1.444(14) . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
O11C C26C 1.220(13) . ?
O12C C26C 1.219(13) . ?
C26C C27C 1.624(14) . ?
C27C C28C 1.451(14) . ?
C27C C29C 1.512(14) . ?
C27C C30C 1.444(14) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
O13C C31C 1.226(13) . ?
O14C C31C 1.219(13) . ?
C31C C32C 1.638(14) . ?
C32C C33C 1.447(14) . ?
C32C C34C 1.503(15) . ?
C32C C35C 1.440(14) . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
O15C C36C 1.220(13) . ?
O16C C36C 1.225(13) . ?
C36C C37C 1.622(14) . ?
C37C C38C 1.452(15) . ?
C37C C39C 1.517(15) . ?
C37C C40C 1.432(14) . ?
C38C H38G 0.9800 . ?
C38C H38H 0.9800 . ?
C38C H38I 0.9800 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
O17C C41C 1.240(13) . ?
O18C C41C 1.239(13) . ?
C41C C42C 1.630(14) . ?
C42C C43C 1.454(14) . ?
C42C C44C 1.508(15) . ?
C42C C45C 1.442(14) . ?
C43C H43G 0.9800 . ?
C43C H43H 0.9800 . ?
C43C H43I 0.9800 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C45C H45G 0.9800 . ?
C45C H45H 0.9800 . ?
C45C H45I 0.9800 . ?
O19C C46C 1.206(13) . ?
O20C C46C 1.201(13) . ?
C46C C47C 1.626(14) . ?
C47C C48C 1.449(15) . ?
C47C C49C 1.510(15) . ?
C47C C50C 1.442(14) . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
C49C H49G 0.9800 . ?
C49C H49H 0.9800 . ?
C49C H49I 0.9800 . ?
C50C H50G 0.9800 . ?
C50C H50H 0.9800 . ?
C50C H50I 0.9800 . ?
O21C C51C 1.220(13) . ?
O22C C51C 1.237(13) . ?
C51C C52C 1.634(14) . ?
C52C C53C 1.461(14) . ?
C52C C54C 1.501(15) . ?
C52C C55C 1.443(14) . ?
C53C H53G 0.9800 . ?
C53C H53H 0.9800 . ?
C53C H53I 0.9800 . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?
O23C C56C 1.224(13) . ?
O24C C56C 1.225(13) . ?
C56C C57C 1.616(14) . ?
C57C C58C 1.443(14) . ?
C57C C59C 1.516(15) . ?
C57C C60C 1.434(14) . ?
C58C H58G 0.9800 . ?
C58C H58H 0.9800 . ?
C58C H58I 0.9800 . ?
C59C H59G 0.9800 . ?
C59C H59H 0.9800 . ?
C59C H59I 0.9800 . ?
C60C H60G 0.9800 . ?
C60C H60H 0.9800 . ?
C60C H60I 0.9800 . ?
O25C C61C 1.217(13) . ?
O26C C61C 1.208(13) . ?
C61C C62C 1.623(14) . ?
C62C C63C 1.449(14) . ?
C62C C64C 1.508(15) . ?
C62C C65C 1.445(14) . ?
C63C H63G 0.9800 . ?
C63C H63H 0.9800 . ?
C63C H63I 0.9800 . ?
C64C H64G 0.9800 . ?
C64C H64H 0.9800 . ?
C64C H64I 0.9800 . ?
C65C H65G 0.9800 . ?
C65C H65H 0.9800 . ?
C65C H65I 0.9800 . ?
O27C C66C 1.232(13) . ?
O28C C66C 1.232(13) . ?
C66C C67C 1.618(14) . ?
C67C C68C 1.467(14) . ?
C67C C69C 1.515(15) . ?
C67C C70C 1.439(14) . ?
C68C H68G 0.9800 . ?
C68C H68H 0.9800 . ?
C68C H68I 0.9800 . ?
C69C H69G 0.9800 . ?
C69C H69H 0.9800 . ?
C69C H69I 0.9800 . ?
C70C H70G 0.9800 . ?
C70C H70H 0.9800 . ?
C70C H70I 0.9800 . ?
O29C C71C 1.225(13) . ?
O30C C71C 1.215(13) . ?
C71C C72C 1.607(14) . ?
C72C C73C 1.464(14) . ?
C72C C74C 1.526(14) . ?
C72C C75C 1.427(14) . ?
C73C H73G 0.9800 . ?
C73C H73H 0.9800 . ?
C73C H73I 0.9800 . ?
C74C H74G 0.9800 . ?
C74C H74H 0.9800 . ?
C74C H74I 0.9800 . ?
C75C H75G 0.9800 . ?
C75C H75H 0.9800 . ?
C75C H75I 0.9800 . ?
O31C C76C 1.231(13) . ?
O32C C76C 1.229(13) . ?
C76C C77C 1.621(14) . ?
C77C C78C 1.450(14) . ?
C77C C79C 1.510(14) . ?
C77C C80C 1.440(14) . ?
C78C H78G 0.9800 . ?
C78C H78H 0.9800 . ?
C78C H78I 0.9800 . ?
C79C H79G 0.9800 . ?
C79C H79H 0.9800 . ?
C79C H79I 0.9800 . ?
C80C H80G 0.9800 . ?
C80C H80H 0.9800 . ?
C80C H80I 0.9800 . ?
Ni1D O21D 2.084(13) 2_766 ?
Ni1D O1D 2.049(12) . ?
Ni1D O2D 2.075(13) . ?
Ni1D O3D 1.996(12) . ?
Ni1D O18D 2.089(13) 2_766 ?
Ni1D O20D 2.017(13) 2_766 ?
Ni2D O7D 2.088(13) . ?
Ni2D O1D 2.036(13) . ?
Ni2D O2D 2.055(12) . ?
Ni2D O4D 2.095(11) . ?
Ni2D O5D 2.029(13) . ?
Ni3D O7D 2.051(13) . ?
Ni3D O8D 2.058(13) . ?
Ni3D O9D 2.071(13) . ?
Ni3D O4D 2.094(12) . ?
Ni3D O6D 2.045(13) . ?
Ni3D O10D 2.018(13) . ?
O7D H7DA 0.9900 . ?
O7D H7DB 0.9900 . ?
Ni4D O14D 2.109(12) . ?
Ni4D O8D 2.057(12) . ?
Ni4D O9D 2.096(13) . ?
Ni4D O11D 2.117(13) . ?
Ni4D O12D 2.020(14) . ?
Ni5D O14D 2.097(13) . ?
Ni5D O15D 2.056(11) . ?
Ni5D O16D 2.091(13) . ?
Ni5D O11D 2.072(12) . ?
Ni5D O13D 2.040(13) . ?
Ni5D O17D 1.998(12) . ?
O14D H14J 0.9900 . ?
O14D H14K 0.9900 . ?
Ni6D O21D 2.100(13) . ?
Ni6D O15D 2.057(13) . ?
Ni6D O16D 2.070(12) . ?
Ni6D O18D 2.140(13) . ?
Ni6D O19D 2.009(12) . ?
O21D H21D 0.9900 . ?
O21D H21E 0.9900 . ?
Cl1D C5D 1.745(15) . ?
O1D C1D 1.324(14) . ?
N1D C1D 1.370(15) . ?
N1D C5D 1.325(15) . ?
C1D C2D 1.412(16) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.358(16) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.438(16) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.374(16) . ?
Cl2D C10D 1.736(16) . ?
O2D C6D 1.322(15) . ?
N2D C6D 1.363(16) . ?
N2D C10D 1.332(16) . ?
C6D C7D 1.409(17) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.371(16) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.443(17) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.378(17) . ?
Cl3D C19D 1.725(15) . ?
O8D C15D 1.334(14) . ?
N3D C15D 1.361(15) . ?
N3D C19D 1.336(15) . ?
C15D C16D 1.392(16) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.372(16) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.439(16) . ?
C18D H18J 0.9500 . ?
C18D C19D 1.371(16) . ?
Cl4D C24D 1.743(15) . ?
O9D C20D 1.333(15) . ?
N4D C20D 1.364(16) . ?
N4D C24D 1.319(16) . ?
C20D C21D 1.395(16) . ?
C21D H21F 0.9500 . ?
C21D C22D 1.374(16) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.446(16) . ?
C23D H23J 0.9500 . ?
C23D C24D 1.373(17) . ?
Cl5D C33D 1.746(15) . ?
O15D C29D 1.337(14) . ?
N5D C29D 1.380(15) . ?
N5D C33D 1.334(15) . ?
C29D C30D 1.403(16) . ?
C30D H30T 0.9500 . ?
C30D C31D 1.370(16) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.432(16) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.393(16) . ?
Cl6D C38D 1.744(15) . ?
O16D C34D 1.318(14) . ?
N6D C34D 1.373(15) . ?
N6D C38D 1.324(15) . ?
C34D C35D 1.397(16) . ?
C35D H35J 0.9500 . ?
C35D C36D 1.377(16) . ?
C36D H36D 0.9500 . ?
C36D C37D 1.427(16) . ?
C37D H37D 0.9500 . ?
C37D C38D 1.383(16) . ?
O3D C11D 1.228(14) . ?
O4D C11D 1.278(14) . ?
C11D C12D 1.515(16) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
O5D C13D 1.224(14) . ?
O6D C13D 1.263(14) . ?
C13D C14D 1.509(16) . ?
C14D H14L 0.9800 . ?
C14D H14M 0.9800 . ?
C14D H14N 0.9800 . ?
O10D C25D 1.231(14) . ?
O11D C25D 1.263(14) . ?
C25D C26D 1.526(16) . ?
C26D H26A 0.9800 . ?
C26D H26B 0.9800 . ?
C26D H26C 0.9800 . ?
O12D C27D 1.237(14) . ?
O13D C27D 1.254(14) . ?
C27D C28D 1.524(16) . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
O17D C39D 1.222(14) . ?
O18D C39D 1.260(14) . ?
C39D C40D 1.527(16) . ?
C40D H40J 0.9800 . ?
C40D H40K 0.9800 . ?
C40D H40L 0.9800 . ?
O19D C41D 1.241(14) . ?
O20D C41D 1.247(14) . ?
C41D C42D 1.525(16) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C113 S101 C116 101.8(10) . . ?
C101 N101 C105 114.9(17) . . ?
C101 N101 Ni2D 122.1(14) . . ?
C105 N101 Ni2D 123.0(14) . . ?
H10J N102 H10K 107.4 . . ?
C108 N102 H10J 108.3 . . ?
C108 N102 H10K 108.3 . . ?
C108 N102 C109 116.1(15) . . ?
C109 N102 H10J 108.3 . . ?
C109 N102 H10K 108.3 . . ?
N101 C101 H101 118.3 . . ?
N101 C101 C102 123.4(18) . . ?
C102 C101 H101 118.3 . . ?
C101 C102 H102 120.4 . . ?
C103 C102 C101 119.2(18) . . ?
C103 C102 H102 120.4 . . ?
C102 C103 C104 117.5(18) . . ?
C102 C103 C106 120.8(18) . . ?
C104 C103 C106 121.5(18) . . ?
C103 C104 H104 121.5 . . ?
C105 C104 C103 117.1(17) . . ?
C105 C104 H104 121.5 . . ?
N101 C105 C104 127.1(18) . . ?
N101 C105 H105 116.5 . . ?
C104 C105 H105 116.5 . . ?
C103 C106 H10L 105.9 . . ?
C103 C106 H10M 105.9 . . ?
H10L C106 H10M 106.3 . . ?
C107 C106 C103 125.5(17) . . ?
C107 C106 H10L 105.9 . . ?
C107 C106 H10M 105.9 . . ?
C106 C107 H10N 108.3 . . ?
C106 C107 H10O 108.3 . . ?
C106 C107 C108 115.7(15) . . ?
H10N C107 H10O 107.4 . . ?
C108 C107 H10N 108.3 . . ?
C108 C107 H10O 108.3 . . ?
N102 C108 C107 119.3(15) . . ?
N102 C108 H10P 107.5 . . ?
N102 C108 H10Q 107.5 . . ?
C107 C108 H10P 107.5 . . ?
C107 C108 H10Q 107.5 . . ?
H10P C108 H10Q 107.0 . . ?
N102 C109 H10R 107.7 . . ?
N102 C109 H10S 107.7 . . ?
N102 C109 C110 118.3(16) . . ?
H10R C109 H10S 107.1 . . ?
C110 C109 H10R 107.7 . . ?
C110 C109 H10S 107.7 . . ?
C111 C110 C109 117.8(16) . . ?
C111 C110 C115 120.0 . . ?
C115 C110 C109 121.6(16) . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 S101 114.9(11) . . ?
C112 C113 C114 120.0 . . ?
C114 C113 S101 124.9(11) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C110 C115 H115 120.0 . . ?
C114 C115 C110 120.0 . . ?
C114 C115 H115 120.0 . . ?
S101 C116 H11A 109.5 . . ?
S101 C116 H11B 109.5 . . ?
S101 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C216 S201 C213 99.3(10) . . ?
C201 N201 Ni4D 120.3(13) . . ?
C205 N201 C201 117.3(17) . . ?
C205 N201 Ni4D 122.4(14) . . ?
H20J N202 H20K 107.8 . . ?
C208 N202 H20J 109.0 . . ?
C208 N202 H20K 109.0 . . ?
C208 N202 C209 113.1(17) . . ?
C209 N202 H20J 109.0 . . ?
C209 N202 H20K 109.0 . . ?
N201 C201 H201 118.7 . . ?
N201 C201 C202 122.5(17) . . ?
C202 C201 H201 118.7 . . ?
C201 C202 H202 120.3 . . ?
C203 C202 C201 119.3(18) . . ?
C203 C202 H202 120.3 . . ?
C202 C203 C206 120.9(18) . . ?
C204 C203 C202 116.8(18) . . ?
C204 C203 C206 121.6(18) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 C203 119.5(18) . . ?
C205 C204 H204 120.3 . . ?
N201 C205 C204 124.1(18) . . ?
N201 C205 H205 117.9 . . ?
C204 C205 H205 117.9 . . ?
C203 C206 H20L 106.4 . . ?
C203 C206 H20M 106.4 . . ?
H20L C206 H20M 106.5 . . ?
C207 C206 C203 123.8(17) . . ?
C207 C206 H20L 106.4 . . ?
C207 C206 H20M 106.4 . . ?
C206 C207 H20N 108.9 . . ?
C206 C207 H20O 108.9 . . ?
C206 C207 C208 113.5(17) . . ?
H20N C207 H20O 107.7 . . ?
C208 C207 H20N 108.9 . . ?
C208 C207 H20O 108.9 . . ?
N202 C208 C207 119.2(17) . . ?
N202 C208 H20P 107.5 . . ?
N202 C208 H20Q 107.5 . . ?
C207 C208 H20P 107.5 . . ?
C207 C208 H20Q 107.5 . . ?
H20P C208 H20Q 107.0 . . ?
N202 C209 H20R 107.3 . . ?
N202 C209 H20S 107.3 . . ?
N202 C209 C210 120.2(19) . . ?
H20R C209 H20S 106.9 . . ?
C210 C209 H20R 107.3 . . ?
C210 C209 H20S 107.3 . . ?
C211 C210 C209 118.9(16) . . ?
C211 C210 C215 120.0 . . ?
C215 C210 C209 121.1(16) . . ?
C210 C211 H211 120.0 . . ?
C212 C211 C210 120.0 . . ?
C212 C211 H211 120.0 . . ?
C211 C212 H212 120.0 . . ?
C211 C212 C213 120.0 . . ?
C213 C212 H212 120.0 . . ?
C212 C213 S201 120.3(14) . . ?
C212 C213 C214 120.0 . . ?
C214 C213 S201 119.7(14) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.0 . . ?
C215 C214 H214 120.0 . . ?
C210 C215 H215 120.0 . . ?
C214 C215 C210 120.0 . . ?
C214 C215 H215 120.0 . . ?
S201 C216 H21A 109.5 . . ?
S201 C216 H21B 109.5 . . ?
S201 C216 H21C 109.5 . . ?
H21A C216 H21B 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C313 S301 C316 98.9(10) . . ?
C301 N301 C305 119.2(17) . . ?
C301 N301 Ni6D 122.5(14) . . ?
C305 N301 Ni6D 118.3(14) . . ?
H30J N302 H30K 107.2 . . ?
C308 N302 H30J 108.0 . . ?
C308 N302 H30K 108.0 . . ?
C308 N302 C309 117.2(17) . . ?
C309 N302 H30J 108.0 . . ?
C309 N302 H30K 108.0 . . ?
N301 C301 H301 118.9 . . ?
N301 C301 C302 122.2(18) . . ?
C302 C301 H301 118.9 . . ?
C301 C302 H302 120.7 . . ?
C303 C302 C301 118.6(19) . . ?
C303 C302 H302 120.7 . . ?
C302 C303 C306 123.0(19) . . ?
C304 C303 C302 116.8(18) . . ?
C304 C303 C306 120.1(19) . . ?
C303 C304 H304 119.7 . . ?
C305 C304 C303 120.7(18) . . ?
C305 C304 H304 119.7 . . ?
N301 C305 C304 122.1(18) . . ?
N301 C305 H305 119.0 . . ?
C304 C305 H305 119.0 . . ?
C303 C306 H30L 105.9 . . ?
C303 C306 H30M 105.9 . . ?
H30L C306 H30M 106.2 . . ?
C307 C306 C303 125.8(18) . . ?
C307 C306 H30L 105.9 . . ?
C307 C306 H30M 105.9 . . ?
C306 C307 H30N 108.2 . . ?
C306 C307 H30O 108.2 . . ?
C306 C307 C308 116.4(17) . . ?
H30N C307 H30O 107.3 . . ?
C308 C307 H30N 108.2 . . ?
C308 C307 H30O 108.2 . . ?
N302 C308 C307 118.7(18) . . ?
N302 C308 H30P 107.6 . . ?
N302 C308 H30Q 107.6 . . ?
C307 C308 H30P 107.6 . . ?
C307 C308 H30Q 107.6 . . ?
H30P C308 H30Q 107.1 . . ?
N302 C309 H30R 107.9 . . ?
N302 C309 H30S 107.9 . . ?
N302 C309 C310 117.5(19) . . ?
H30R C309 H30S 107.2 . . ?
C310 C309 H30R 107.9 . . ?
C310 C309 H30S 107.9 . . ?
C311 C310 C309 124.9(16) . . ?
C311 C310 C315 120.0 . . ?
C315 C310 C309 115.1(16) . . ?
C310 C311 H311 120.0 . . ?
C312 C311 C310 120.0 . . ?
C312 C311 H311 120.0 . . ?
C311 C312 H312 120.0 . . ?
C311 C312 C313 120.0 . . ?
C313 C312 H312 120.0 . . ?
C312 C313 S301 122.9(10) . . ?
C314 C313 S301 116.8(11) . . ?
C314 C313 C312 120.0 . . ?
C313 C314 H314 120.0 . . ?
C313 C314 C315 120.0 . . ?
C315 C314 H314 120.0 . . ?
C310 C315 H315 120.0 . . ?
C314 C315 C310 120.0 . . ?
C314 C315 H315 120.0 . . ?
S301 C316 H31A 109.5 . . ?
S301 C316 H31B 109.5 . . ?
S301 C316 H31C 109.5 . . ?
H31A C316 H31B 109.5 . . ?
H31A C316 H31C 109.5 . . ?
H31B C316 H31C 109.5 . . ?
F1A Cr1A F8A 86.9(5) . . ?
F1A Cr1A O1A 92.7(6) . . ?
F1A Cr1A O3A 92.9(6) . . ?
F1A Cr1A O32A 89.1(6) . . ?
F8A Cr1A O1A 178.5(7) . . ?
F8A Cr1A O3A 89.5(6) . . ?
F8A Cr1A O32A 93.7(6) . . ?
O3A Cr1A O1A 92.0(7) . . ?
O30A Cr1A F1A 175.9(7) . . ?
O30A Cr1A F8A 93.1(6) . . ?
O30A Cr1A O1A 87.4(7) . . ?
O30A Cr1A O3A 83.0(7) . . ?
O30A Cr1A O32A 95.0(8) . . ?
O32A Cr1A O1A 84.8(8) . . ?
O32A Cr1A O3A 176.3(8) . . ?
F1A Cr2A O5A 178.5(7) . . ?
F2A Cr2A F1A 89.9(5) . . ?
F2A Cr2A O2A 176.8(7) . . ?
F2A Cr2A O5A 90.5(6) . . ?
F2A Cr2A O7A 93.5(6) . . ?
O2A Cr2A F1A 90.1(6) . . ?
O2A Cr2A O5A 89.6(7) . . ?
O4A Cr2A F1A 91.5(6) . . ?
O4A Cr2A F2A 87.7(6) . . ?
O4A Cr2A O2A 95.5(8) . . ?
O4A Cr2A O5A 87.1(7) . . ?
O4A Cr2A O7A 176.6(7) . . ?
O7A Cr2A F1A 91.6(6) . . ?
O7A Cr2A O2A 83.3(7) . . ?
O7A Cr2A O5A 89.7(8) . . ?
F2A Cr3A O6A 93.5(6) . . ?
F2A Cr3A O8A 91.5(6) . . ?
F2A Cr3A O9A 177.2(7) . . ?
F2A Cr3A O11A 89.5(6) . . ?
F3A Cr3A F2A 90.2(6) . . ?
F3A Cr3A O6A 176.1(7) . . ?
F3A Cr3A O8A 89.0(6) . . ?
F3A Cr3A O9A 92.0(6) . . ?
F3A Cr3A O11A 92.1(6) . . ?
O6A Cr3A O8A 92.2(7) . . ?
O6A Cr3A O9A 84.3(7) . . ?
O6A Cr3A O11A 86.7(7) . . ?
O9A Cr3A O8A 86.8(7) . . ?
O9A Cr3A O11A 92.2(7) . . ?
O11A Cr3A O8A 178.5(7) . . ?
F3A Cr4A O12A 89.8(6) . . ?
F3A Cr4A O15A 89.5(7) . . ?
F4A Cr4A F3A 90.5(6) . . ?
F4A Cr4A O10A 177.9(7) . . ?
F4A Cr4A O12A 90.3(7) . . ?
F4A Cr4A O13A 90.7(7) . . ?
F4A Cr4A O15A 91.6(6) . . ?
O10A Cr4A F3A 90.5(6) . . ?
O10A Cr4A O12A 91.6(8) . . ?
O10A Cr4A O15A 86.5(7) . . ?
O13A Cr4A F3A 178.6(7) . . ?
O13A Cr4A O10A 88.3(7) . . ?
O13A Cr4A O12A 90.9(8) . . ?
O13A Cr4A O15A 89.7(8) . . ?
O15A Cr4A O12A 178.0(7) . . ?
F4A Cr5A F5A 89.6(6) . . ?
F4A Cr5A O14A 92.6(6) . . ?
F4A Cr5A O16A 91.5(6) . . ?
F5A Cr5A O14A 177.7(7) . . ?
F5A Cr5A O16A 92.8(7) . . ?
O14A Cr5A O16A 87.8(7) . . ?
O17A Cr5A F4A 177.2(9) . . ?
O17A Cr5A F5A 92.3(7) . . ?
O17A Cr5A O14A 85.5(8) . . ?
O17A Cr5A O16A 90.4(8) . . ?
O17A Cr5A O19A 88.3(8) . . ?
O19A Cr5A F4A 89.6(6) . . ?
O19A Cr5A F5A 91.7(7) . . ?
O19A Cr5A O14A 87.7(7) . . ?
O19A Cr5A O16A 175.4(8) . . ?
F5A Cr6A O18A 90.4(7) . . ?
F5A Cr6A O20A 87.9(7) . . ?
F5A Cr6A O21A 177.3(8) . . ?
F5A Cr6A O23A 92.5(7) . . ?
F6A Cr6A F5A 88.9(6) . . ?
F6A Cr6A O18A 178.6(7) . . ?
F6A Cr6A O20A 92.3(6) . . ?
F6A Cr6A O21A 91.2(6) . . ?
F6A Cr6A O23A 94.5(6) . . ?
O18A Cr6A O20A 86.6(8) . . ?
O18A Cr6A O21A 89.4(7) . . ?
O21A Cr6A O20A 89.4(7) . . ?
O23A Cr6A O18A 86.7(8) . . ?
O23A Cr6A O20A 173.2(8) . . ?
O23A Cr6A O21A 90.2(7) . . ?
F6A Cr7A F7A 87.0(5) . . ?
F6A Cr7A O24A 90.4(6) . . ?
F7A Cr7A O24A 91.9(6) . . ?
O22A Cr7A F6A 92.3(6) . . ?
O22A Cr7A F7A 179.3(6) . . ?
O22A Cr7A O24A 88.2(6) . . ?
O22A Cr7A O25A 90.1(6) . . ?
O22A Cr7A O27A 86.6(6) . . ?
O25A Cr7A F6A 177.6(6) . . ?
O25A Cr7A F7A 90.6(6) . . ?
O25A Cr7A O24A 89.6(6) . . ?
O25A Cr7A O27A 89.2(6) . . ?
O27A Cr7A F6A 91.0(5) . . ?
O27A Cr7A F7A 93.2(5) . . ?
O27A Cr7A O24A 174.7(6) . . ?
F7A Cr8A F8A 85.5(5) . . ?
F7A Cr8A O26A 94.6(6) . . ?
F7A Cr8A O28A 92.5(6) . . ?
F7A Cr8A O29A 178.2(5) . . ?
F7A Cr8A O31A 90.5(6) . . ?
F8A Cr8A O26A 179.0(6) . . ?
F8A Cr8A O28A 88.8(5) . . ?
F8A Cr8A O29A 92.7(6) . . ?
F8A Cr8A O31A 91.4(5) . . ?
O26A Cr8A O28A 92.1(6) . . ?
O26A Cr8A O29A 87.1(6) . . ?
O26A Cr8A O31A 87.6(6) . . ?
O28A Cr8A O31A 177.0(7) . . ?
O29A Cr8A O28A 88.0(6) . . ?
O29A Cr8A O31A 89.0(7) . . ?
Cr1A F1A Cr2A 120.6(6) . . ?
Cr3A F2A Cr2A 123.1(7) . . ?
Cr3A F3A Cr4A 124.4(6) . . ?
Cr4A F4A Cr5A 123.6(7) . . ?
Cr6A F5A Cr5A 125.1(8) . . ?
Cr6A F6A Cr7A 123.3(6) . . ?
Cr8A F7A Cr7A 120.8(6) . . ?
Cr8A F8A Cr1A 120.4(6) . . ?
C1A O1A Cr1A 135.0(14) . . ?
C1A O2A Cr2A 132.2(15) . . ?
O1A C1A O2A 121.7(18) . . ?
O1A C1A C2A 112.5(16) . . ?
O2A C1A C2A 121.4(17) . . ?
C3A C2A C1A 109.9(17) . . ?
C3A C2A C4A 109.9(17) . . ?
C4A C2A C1A 105.3(15) . . ?
C5A C2A C1A 106.7(15) . . ?
C5A C2A C3A 112.2(18) . . ?
C5A C2A C4A 112.5(17) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A O3A Cr1A 129.7(13) . . ?
C6A O4A Cr2A 135.5(13) . . ?
O3A C6A C7A 112.0(14) . . ?
O4A C6A O3A 129.2(18) . . ?
O4A C6A C7A 116.3(15) . . ?
C8A C7A C6A 108.3(16) . . ?
C8A C7A C9A 109.2(17) . . ?
C9A C7A C6A 105.0(15) . . ?
C10A C7A C6A 106.2(14) . . ?
C10A C7A C8A 114.6(18) . . ?
C10A C7A C9A 112.9(17) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C11A O5A Cr2A 132.8(14) . . ?
C11A O6A Cr3A 134.3(14) . . ?
O5A C11A C12A 113.5(15) . . ?
O6A C11A O5A 128.2(18) . . ?
O6A C11A C12A 118.1(16) . . ?
C13A C12A C11A 108.6(15) . . ?
C13A C12A C14A 111.5(18) . . ?
C13A C12A C15A 113.2(18) . . ?
C14A C12A C11A 106.6(16) . . ?
C15A C12A C11A 109.4(17) . . ?
C15A C12A C14A 107.3(17) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C16A O7A Cr2A 131.3(14) . . ?
C16A O8A Cr3A 132.2(13) . . ?
O7A C16A C17A 114.8(15) . . ?
O8A C16A O7A 130.1(18) . . ?
O8A C16A C17A 114.9(15) . . ?
C18A C17A C16A 109.7(16) . . ?
C18A C17A C19A 110.9(18) . . ?
C19A C17A C16A 106.3(17) . . ?
C20A C17A C16A 108.1(16) . . ?
C20A C17A C18A 115.5(19) . . ?
C20A C17A C19A 105.9(17) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C21A O9A Cr3A 130.8(13) . . ?
C21A O10A Cr4A 133.9(14) . . ?
O9A C21A O10A 129.1(18) . . ?
O9A C21A C22A 113.9(15) . . ?
O10A C21A C22A 116.6(15) . . ?
C23A C22A C21A 110.1(15) . . ?
C23A C22A C24A 110.8(17) . . ?
C24A C22A C21A 104.8(15) . . ?
C25A C22A C21A 105.2(16) . . ?
C25A C22A C23A 114.8(17) . . ?
C25A C22A C24A 110.4(17) . . ?
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 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C26A O11A Cr3A 132.6(13) . . ?
C26A O12A Cr4A 130.8(14) . . ?
O11A C26A C27A 113.6(15) . . ?
O12A C26A O11A 130.3(18) . . ?
O12A C26A C27A 114.5(15) . . ?
C28A C27A C26A 108.9(15) . . ?
C28A C27A C29A 112.4(17) . . ?
C29A C27A C26A 102.5(15) . . ?
C30A C27A C26A 109.7(15) . . ?
C30A C27A C28A 113.0(17) . . ?
C30A C27A C29A 109.9(17) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C31A O13A Cr4A 130.8(14) . . ?
C31A O14A Cr5A 132.6(16) . . ?
O13A C31A C32A 112.8(15) . . ?
O14A C31A O13A 127.9(18) . . ?
O14A C31A C32A 119.3(16) . . ?
C33A C32A C31A 110.0(17) . . ?
C33A C32A C34A 109.7(18) . . ?
C34A C32A C31A 105.9(16) . . ?
C35A C32A C31A 109.9(16) . . ?
C35A C32A C33A 111.4(18) . . ?
C35A C32A C34A 109.8(18) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C36A O15A Cr4A 134.4(14) . . ?
C36A O16A Cr5A 127.3(14) . . ?
O15A C36A C37A 113.9(15) . . ?
O16A C36A O15A 131.0(19) . . ?
O16A C36A C37A 114.4(15) . . ?
C38A C37A C36A 110.7(17) . . ?
C38A C37A C39A 109.1(18) . . ?
C38A C37A C40A 115.2(19) . . ?
C39A C37A C36A 104.7(17) . . ?
C40A C37A C36A 107.4(16) . . ?
C40A C37A C39A 109.4(19) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C41A O17A Cr5A 129.1(15) . . ?
C41A O18A Cr6A 134.7(16) . . ?
O17A C41A C42A 114.7(15) . . ?
O18A C41A O17A 128.0(19) . . ?
O18A C41A C42A 117.2(16) . . ?
C43A C42A C41A 109.2(17) . . ?
C43A C42A C44A 111.2(19) . . ?
C44A C42A C41A 105.7(17) . . ?
C45A C42A C41A 108.4(16) . . ?
C45A C42A C43A 113.4(19) . . ?
C45A C42A C44A 108.6(18) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C46A O19A Cr5A 135.4(15) . . ?
C46A O20A Cr6A 127.6(14) . . ?
O19A C46A O20A 128.5(18) . . ?
O19A C46A C47A 115.2(15) . . ?
O20A C46A C47A 116.2(15) . . ?
C48A C47A C46A 112.9(17) . . ?
C48A C47A C49A 106.4(17) . . ?
C49A C47A C46A 104.7(15) . . ?
C50A C47A C46A 108.5(15) . . ?
C50A C47A C48A 111.3(18) . . ?
C50A C47A C49A 112.9(18) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C51A O21A Cr6A 129.0(13) . . ?
C51A O22A Cr7A 132.1(13) . . ?
O21A C51A C52A 109.7(14) . . ?
O22A C51A O21A 130.1(17) . . ?
O22A C51A C52A 120.2(15) . . ?
C53A C52A C51A 108.7(15) . . ?
C53A C52A C54A 109.3(16) . . ?
C54A C52A C51A 102.8(14) . . ?
C55A C52A C51A 110.2(14) . . ?
C55A C52A C53A 115.1(16) . . ?
C55A C52A C54A 110.1(16) . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C56A O23A Cr6A 131.4(14) . . ?
C56A O24A Cr7A 125.0(15) . . ?
O23A C56A C57A 110.9(14) . . ?
O24A C56A O23A 133.7(18) . . ?
O24A C56A C57A 114.7(15) . . ?
C58A C57A C56A 106.6(14) . . ?
C58A C57A C59A 113.9(17) . . ?
C58A C57A C60A 118.3(17) . . ?
C59A C57A C56A 102.7(15) . . ?
C60A C57A C56A 106.5(15) . . ?
C60A C57A C59A 107.4(16) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C61A O25A Cr7A 131.5(12) . . ?
C61A O26A Cr8A 132.2(14) . . ?
O25A C61A C62A 115.0(15) . . ?
O26A C61A O25A 130.1(18) . . ?
O26A C61A C62A 114.7(15) . . ?
C63A C62A C61A 110.4(16) . . ?
C63A C62A C64A 108.2(17) . . ?
C64A C62A C61A 105.4(15) . . ?
C65A C62A C61A 111.0(15) . . ?
C65A C62A C63A 113.6(18) . . ?
C65A C62A C64A 107.8(17) . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62A C64A H64A 109.5 . . ?
C62A C64A H64B 109.5 . . ?
C62A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 109.5 . . ?
C62A C65A H65B 109.5 . . ?
C62A C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C66A O27A Cr7A 131.2(12) . . ?
C66A O28A Cr8A 130.5(13) . . ?
O27A C66A C67A 113.8(13) . . ?
O28A C66A O27A 130.6(16) . . ?
O28A C66A C67A 115.2(14) . . ?
C68A C67A C66A 108.3(14) . . ?
C68A C67A C69A 113.5(15) . . ?
C68A C67A C70A 112.1(15) . . ?
C69A C67A C66A 103.6(13) . . ?
C70A C67A C66A 109.4(13) . . ?
C70A C67A C69A 109.6(15) . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67A C69A H69A 109.5 . . ?
C67A C69A H69B 109.5 . . ?
C67A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67A C70A H70A 109.5 . . ?
C67A C70A H70B 109.5 . . ?
C67A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C71A O29A Cr8A 135.4(13) . . ?
C71A O30A Cr1A 135.3(14) . . ?
O29A C71A O30A 125.2(17) . . ?
O29A C71A C72A 116.7(15) . . ?
O30A C71A C72A 117.8(15) . . ?
C73A C72A C71A 110.8(16) . . ?
C73A C72A C74A 108.4(17) . . ?
C74A C72A C71A 103.2(15) . . ?
C75A C72A C71A 112.0(16) . . ?
C75A C72A C73A 112.4(18) . . ?
C75A C72A C74A 109.5(17) . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72A C75A H75A 109.5 . . ?
C72A C75A H75B 109.5 . . ?
C72A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C76A O31A Cr8A 133.0(13) . . ?
C76A O32A Cr1A 130.8(14) . . ?
O31A C76A O32A 130.0(18) . . ?
O31A C76A C77A 116.1(15) . . ?
O32A C76A C77A 112.9(14) . . ?
C78A C77A C76A 110.8(16) . . ?
C78A C77A C79A 111.3(18) . . ?
C78A C77A C80A 114.4(18) . . ?
C79A C77A C76A 104.1(16) . . ?
C80A C77A C76A 107.8(16) . . ?
C80A C77A C79A 107.7(17) . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77A C79A H79A 109.5 . . ?
C77A C79A H79B 109.5 . . ?
C77A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77A C80A H80A 109.5 . . ?
C77A C80A H80B 109.5 . . ?
C77A C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
F1B Cr1B F2B 85.4(6) . . ?
F1B Cr1B O2B 94.1(7) . . ?
F1B Cr1B O4B 89.8(7) . . ?
F1B Cr1B O7B 89.0(7) . . ?
F2B Cr1B O2B 177.5(7) . . ?
F2B Cr1B O4B 92.8(7) . . ?
F2B Cr1B O7B 92.9(7) . . ?
O2B Cr1B O4B 89.6(8) . . ?
O5B Cr1B F1B 174.3(8) . . ?
O5B Cr1B F2B 89.8(7) . . ?
O5B Cr1B O2B 90.9(8) . . ?
O5B Cr1B O4B 87.3(8) . . ?
O5B Cr1B O7B 94.3(8) . . ?
O7B Cr1B O2B 84.7(8) . . ?
O7B Cr1B O4B 174.1(8) . . ?
F2B Cr2B O6B 92.9(7) . . ?
F2B Cr2B O8B 90.0(7) . . ?
F2B Cr2B O9B 176.6(7) . . ?
F2B Cr2B O11B 93.3(7) . . ?
F3B Cr2B F2B 88.0(6) . . ?
F3B Cr2B O6B 178.5(8) . . ?
F3B Cr2B O8B 90.6(7) . . ?
F3B Cr2B O9B 91.6(7) . . ?
F3B Cr2B O11B 90.9(7) . . ?
O6B Cr2B O8B 90.6(8) . . ?
O6B Cr2B O11B 87.9(8) . . ?
O8B Cr2B O11B 176.4(8) . . ?
O9B Cr2B O6B 87.5(8) . . ?
O9B Cr2B O8B 86.7(7) . . ?
O9B Cr2B O11B 90.0(8) . . ?
F3B Cr3B F4B 86.0(6) . . ?
F3B Cr3B O10B 92.5(7) . . ?
F3B Cr3B O12B 92.5(7) . . ?
F3B Cr3B O13B 177.7(8) . . ?
F3B Cr3B O15B 89.0(6) . . ?
F4B Cr3B O10B 178.4(7) . . ?
F4B Cr3B O12B 90.9(7) . . ?
F4B Cr3B O13B 91.9(8) . . ?
F4B Cr3B O15B 94.6(7) . . ?
O10B Cr3B O13B 89.6(8) . . ?
O10B Cr3B O15B 84.8(7) . . ?
O12B Cr3B O10B 89.6(8) . . ?
O12B Cr3B O13B 86.6(7) . . ?
O12B Cr3B O15B 174.3(8) . . ?
O15B Cr3B O13B 92.1(7) . . ?
F4B Cr4B O14B 93.8(7) . . ?
F4B Cr4B O16B 93.8(6) . . ?
F4B Cr4B O19B 88.6(7) . . ?
F5B Cr4B F4B 84.8(7) . . ?
F5B Cr4B O14B 178.3(8) . . ?
F5B Cr4B O16B 89.4(7) . . ?
F5B Cr4B O19B 89.5(7) . . ?
O14B Cr4B O19B 89.4(8) . . ?
O16B Cr4B O14B 91.8(8) . . ?
O16B Cr4B O19B 177.3(8) . . ?
O17B Cr4B F4B 177.1(8) . . ?
O17B Cr4B F5B 94.7(8) . . ?
O17B Cr4B O14B 86.6(8) . . ?
O17B Cr4B O16B 89.0(8) . . ?
O17B Cr4B O19B 88.6(9) . . ?
F5B Cr5B F6B 87.1(7) . . ?
F5B Cr5B O18B 92.4(8) . . ?
F5B Cr5B O21B 177.3(9) . . ?
F5B Cr5B O23B 93.4(9) . . ?
F6B Cr5B O21B 90.8(8) . . ?
O18B Cr5B F6B 179.0(9) . . ?
O18B Cr5B O21B 89.6(9) . . ?
O20B Cr5B F5B 93.3(9) . . ?
O20B Cr5B F6B 94.8(10) . . ?
O20B Cr5B O18B 86.1(10) . . ?
O20B Cr5B O21B 88.6(10) . . ?
O20B Cr5B O23B 171.1(10) . . ?
O23B Cr5B F6B 91.4(9) . . ?
O23B Cr5B O18B 87.8(11) . . ?
O23B Cr5B O21B 84.9(11) . . ?
F6B Cr6B F7B 87.5(7) . . ?
F6B Cr6B O22B 94.9(8) . . ?
F6B Cr6B O24B 90.2(9) . . ?
F6B Cr6B O25B 177.2(9) . . ?
F6B Cr6B O27B 90.5(9) . . ?
F7B Cr6B O24B 92.4(8) . . ?
F7B Cr6B O27B 89.2(7) . . ?
O22B Cr6B F7B 176.9(10) . . ?
O22B Cr6B O24B 85.7(10) . . ?
O22B Cr6B O27B 92.7(10) . . ?
O25B Cr6B F7B 95.3(8) . . ?
O25B Cr6B O22B 82.3(9) . . ?
O25B Cr6B O24B 89.8(10) . . ?
O25B Cr6B O27B 89.4(10) . . ?
O27B Cr6B O24B 178.3(10) . . ?
F7B Cr7B O28B 92.3(7) . . ?
F7B Cr7B O31B 90.8(7) . . ?
F8B Cr7B F7B 89.5(7) . . ?
F8B Cr7B O26B 176.5(8) . . ?
F8B Cr7B O28B 91.7(7) . . ?
F8B Cr7B O29B 91.4(7) . . ?
F8B Cr7B O31B 89.9(7) . . ?
O26B Cr7B F7B 92.6(8) . . ?
O26B Cr7B O28B 85.4(9) . . ?
O26B Cr7B O31B 92.8(8) . . ?
O28B Cr7B O31B 176.5(8) . . ?
O29B Cr7B F7B 177.7(8) . . ?
O29B Cr7B O26B 86.5(8) . . ?
O29B Cr7B O28B 89.7(8) . . ?
O29B Cr7B O31B 87.1(8) . . ?
F1B Cr8B O1B 91.3(7) . . ?
F1B Cr8B O3B 90.9(7) . . ?
F1B Cr8B O30B 177.3(8) . . ?
F1B Cr8B O32B 90.8(7) . . ?
F8B Cr8B F1B 88.5(6) . . ?
F8B Cr8B O1B 178.9(7) . . ?
F8B Cr8B O3B 90.0(6) . . ?
F8B Cr8B O30B 93.7(7) . . ?
F8B Cr8B O32B 92.4(6) . . ?
O1B Cr8B O32B 88.7(7) . . ?
O3B Cr8B O1B 88.9(7) . . ?
O3B Cr8B O30B 87.5(8) . . ?
O3B Cr8B O32B 177.1(7) . . ?
O30B Cr8B O1B 86.5(8) . . ?
O30B Cr8B O32B 90.7(8) . . ?
Cr1B F1B Cr8B 123.0(8) . . ?
Cr1B F2B Cr2B 121.2(7) . . ?
Cr3B F3B Cr2B 122.7(8) . . ?
Cr3B F4B Cr4B 118.7(7) . . ?
Cr5B F5B Cr4B 123.4(8) . . ?
Cr6B F6B Cr5B 122.3(10) . . ?
Cr6B F7B Cr7B 122.6(9) . . ?
Cr8B F8B Cr7B 124.0(7) . . ?
C1B O1B Cr8B 129.8(14) . . ?
C1B O2B Cr1B 129.8(16) . . ?
O1B C1B O2B 130.1(19) . . ?
O1B C1B C2B 117.3(16) . . ?
O2B C1B C2B 112.1(16) . . ?
C3B C2B C1B 109.0(17) . . ?
C3B C2B C4B 111.7(18) . . ?
C3B C2B C5B 110.3(18) . . ?
C4B C2B C1B 104.9(15) . . ?
C5B C2B C1B 108.5(16) . . ?
C5B C2B C4B 112.3(19) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B O3B Cr8B 134.2(14) . . ?
C6B O4B Cr1B 124.9(15) . . ?
O3B C6B C7B 112.4(15) . . ?
O4B C6B O3B 131.8(19) . . ?
O4B C6B C7B 115.2(15) . . ?
C8B C7B C6B 110.5(16) . . ?
C8B C7B C9B 112.9(18) . . ?
C9B C7B C6B 101.8(16) . . ?
C10B C7B C6B 109.8(16) . . ?
C10B C7B C8B 112.1(18) . . ?
C10B C7B C9B 109.3(18) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C11B O5B Cr1B 129.3(16) . . ?
C11B O6B Cr2B 130.9(17) . . ?
O5B C11B O6B 129(2) . . ?
O5B C11B C12B 115.5(17) . . ?
O6B C11B C12B 114.9(16) . . ?
C13B C12B C11B 110.5(18) . . ?
C13B C12B C14B 110.4(19) . . ?
C13B C12B C15B 115(2) . . ?
C14B C12B C11B 103.3(17) . . ?
C15B C12B C11B 107.0(17) . . ?
C15B C12B C14B 110.4(19) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16B O7B Cr1B 128.0(16) . . ?
C16B O8B Cr2B 124.7(13) . . ?
O7B C16B C17B 111.5(15) . . ?
O8B C16B O7B 133.4(19) . . ?
O8B C16B C17B 113.7(15) . . ?
C18B C17B C16B 105.1(16) . . ?
C18B C17B C19B 112.1(17) . . ?
C18B C17B C20B 114.7(18) . . ?
C19B C17B C16B 107.2(14) . . ?
C20B C17B C16B 107.4(16) . . ?
C20B C17B C19B 109.8(17) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21B O9B Cr2B 126.8(15) . . ?
C21B O10B Cr3B 133.1(15) . . ?
O9B C21B O10B 131.0(19) . . ?
O9B C21B C22B 113.0(16) . . ?
O10B C21B C22B 115.3(16) . . ?
C23B C22B C21B 108.8(16) . . ?
C23B C22B C24B 113.8(18) . . ?
C23B C22B C25B 113.3(18) . . ?
C24B C22B C21B 106.8(15) . . ?
C25B C22B C21B 104.8(16) . . ?
C25B C22B C24B 108.7(18) . . ?
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 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26B O11B Cr2B 133.5(14) . . ?
C26B O12B Cr3B 123.8(17) . . ?
O11B C26B C27B 112.8(15) . . ?
O12B C26B O11B 132.3(19) . . ?
O12B C26B C27B 114.7(16) . . ?
C28B C27B C26B 107.5(16) . . ?
C28B C27B C29B 112.0(18) . . ?
C29B C27B C26B 101.0(15) . . ?
C30B C27B C26B 110.9(16) . . ?
C30B C27B C28B 113.5(18) . . ?
C30B C27B C29B 111.2(18) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31B O13B Cr3B 125.6(15) . . ?
C31B O14B Cr4B 130.0(15) . . ?
O13B C31B O14B 134(2) . . ?
O13B C31B C32B 110.9(15) . . ?
O14B C31B C32B 114.3(16) . . ?
C33B C32B C31B 108.4(17) . . ?
C33B C32B C34B 108.5(17) . . ?
C34B C32B C31B 107.3(15) . . ?
C35B C32B C31B 104.1(16) . . ?
C35B C32B C33B 115.6(19) . . ?
C35B C32B C34B 112.5(18) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C36B O15B Cr3B 134.8(13) . . ?
C36B O16B Cr4B 125.5(14) . . ?
O15B C36B C37B 112.7(14) . . ?
O16B C36B O15B 130.2(17) . . ?
O16B C36B C37B 117.2(15) . . ?
C38B C37B C36B 109.1(15) . . ?
C38B C37B C39B 109.9(15) . . ?
C39B C37B C36B 104.7(14) . . ?
C40B C37B C36B 107.7(14) . . ?
C40B C37B C38B 114.1(16) . . ?
C40B C37B C39B 110.8(16) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C41B O17B Cr4B 132.5(15) . . ?
C41B O18B Cr5B 127.5(18) . . ?
O17B C41B O18B 134(2) . . ?
O17B C41B C42B 109.6(16) . . ?
O18B C41B C42B 116.4(17) . . ?
C43B C42B C41B 108.5(17) . . ?
C43B C42B C44B 109.0(18) . . ?
C44B C42B C41B 104.1(16) . . ?
C45B C42B C41B 107.8(17) . . ?
C45B C42B C43B 111.9(19) . . ?
C45B C42B C44B 115.1(19) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C46B O19B Cr4B 127.1(15) . . ?
C46B O20B Cr5B 136.2(16) . . ?
O19B C46B O20B 126(2) . . ?
O19B C46B C47B 109.7(17) . . ?
O20B C46B C47B 111.6(18) . . ?
C48B C47B C46B 108.4(16) . . ?
C48B C47B C49B 112.8(18) . . ?
C48B C47B C50B 112.5(19) . . ?
C49B C47B C46B 103.4(16) . . ?
C50B C47B C46B 108.7(17) . . ?
C50B C47B C49B 110.6(18) . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C51B O21B Cr5B 136.4(16) . . ?
C51B O22B Cr6B 121.5(18) . . ?
O21B C51B O22B 127(2) . . ?
O21B C51B C52B 114.7(17) . . ?
O22B C51B C52B 115.6(16) . . ?
C53B C52B C51B 109.9(17) . . ?
C53B C52B C54B 106.9(18) . . ?
C54B C52B C51B 106.0(16) . . ?
C55B C52B C51B 107.6(17) . . ?
C55B C52B C53B 116(2) . . ?
C55B C52B C54B 109.5(18) . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C56B O23B Cr5B 127.8(18) . . ?
C56B O24B Cr6B 135.0(18) . . ?
O23B C56B C57B 115.1(18) . . ?
O24B C56B O23B 126(2) . . ?
O24B C56B C57B 115.3(18) . . ?
C58B C57B C56B 112.5(18) . . ?
C58B C57B C59B 110.5(19) . . ?
C59B C57B C56B 101.5(16) . . ?
C60B C57B C56B 110.3(18) . . ?
C60B C57B C58B 110.0(18) . . ?
C60B C57B C59B 111.9(19) . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57B C60B H60D 109.5 . . ?
C57B C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61B O25B Cr6B 131.1(17) . . ?
C61B O26B Cr7B 132.5(16) . . ?
O25B C61B C62B 110.5(17) . . ?
O26B C61B O25B 128(2) . . ?
O26B C61B C62B 114.3(17) . . ?
C63B C62B C61B 107.4(18) . . ?
C63B C62B C64B 109.8(19) . . ?
C64B C62B C61B 103.3(16) . . ?
C65B C62B C61B 110.5(17) . . ?
C65B C62B C63B 112.8(19) . . ?
C65B C62B C64B 112.5(19) . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65D 109.5 . . ?
C62B C65B H65E 109.5 . . ?
C62B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C66B O27B Cr6B 131.7(15) . . ?
C66B O28B Cr7B 132.4(16) . . ?
O27B C66B C67B 114.4(17) . . ?
O28B C66B O27B 129(2) . . ?
O28B C66B C67B 115.2(17) . . ?
C68B C67B C66B 108.5(17) . . ?
C68B C67B C69B 110.1(19) . . ?
C69B C67B C66B 105.8(18) . . ?
C70B C67B C66B 107.2(17) . . ?
C70B C67B C68B 118(2) . . ?
C70B C67B C69B 106.7(18) . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67B C70B H70D 109.5 . . ?
C67B C70B H70E 109.5 . . ?
C67B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C71B O29B Cr7B 130.9(15) . . ?
C71B O30B Cr8B 133.5(16) . . ?
O29B C71B C72B 118.1(17) . . ?
O30B C71B O29B 129(2) . . ?
O30B C71B C72B 112.8(16) . . ?
C73B C72B C71B 110.4(17) . . ?
C73B C72B C74B 113.4(19) . . ?
C73B C72B C75B 111.4(19) . . ?
C74B C72B C71B 103.8(17) . . ?
C75B C72B C71B 108.6(17) . . ?
C75B C72B C74B 108.8(18) . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C72B C75B H75D 109.5 . . ?
C72B C75B H75E 109.5 . . ?
C72B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C76B O31B Cr7B 133.5(14) . . ?
C76B O32B Cr8B 126.9(15) . . ?
O31B C76B C77B 111.3(15) . . ?
O32B C76B O31B 129.8(18) . . ?
O32B C76B C77B 118.9(16) . . ?
C78B C77B C76B 109.3(16) . . ?
C78B C77B C79B 109.3(17) . . ?
C79B C77B C76B 103.6(15) . . ?
C80B C77B C76B 108.0(15) . . ?
C80B C77B C78B 117.2(18) . . ?
C80B C77B C79B 108.7(17) . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C77B C79B H79D 109.5 . . ?
C77B C79B H79E 109.5 . . ?
C77B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C77B C80B H80D 109.5 . . ?
C77B C80B H80E 109.5 . . ?
C77B C80B H80F 109.5 . . ?
H80D C80B H80E 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
F1C Cr1C O1C 93.8(6) . . ?
F1C Cr1C O3C 92.6(6) . . ?
F1C Cr1C O32C 92.0(6) . . ?
F8C Cr1C F1C 86.2(5) . . ?
F8C Cr1C O1C 178.7(7) . . ?
F8C Cr1C O3C 90.2(6) . . ?
F8C Cr1C O30C 92.9(6) . . ?
F8C Cr1C O32C 90.1(6) . . ?
O1C Cr1C O32C 88.6(7) . . ?
O3C Cr1C O1C 91.0(7) . . ?
O3C Cr1C O32C 175.5(7) . . ?
O30C Cr1C F1C 177.8(7) . . ?
O30C Cr1C O1C 87.0(7) . . ?
O30C Cr1C O3C 89.4(7) . . ?
O30C Cr1C O32C 86.0(7) . . ?
F1C Cr2C O2C 89.4(7) . . ?
F1C Cr2C O4C 95.0(6) . . ?
F1C Cr2C O5C 177.2(8) . . ?
F1C Cr2C O7C 90.5(7) . . ?
F2C Cr2C F1C 86.8(6) . . ?
F2C Cr2C O2C 176.2(7) . . ?
F2C Cr2C O4C 90.4(7) . . ?
F2C Cr2C O5C 95.3(7) . . ?
F2C Cr2C O7C 88.2(7) . . ?
O2C Cr2C O7C 92.5(8) . . ?
O4C Cr2C O2C 89.2(8) . . ?
O4C Cr2C O7C 174.3(7) . . ?
O5C Cr2C O2C 88.4(8) . . ?
O5C Cr2C O4C 83.1(8) . . ?
O5C Cr2C O7C 91.5(8) . . ?
F2C Cr3C O6C 90.6(7) . . ?
F2C Cr3C O8C 94.1(7) . . ?
F2C Cr3C O9C 176.4(7) . . ?
F2C Cr3C O11C 91.6(7) . . ?
F3C Cr3C F2C 89.0(6) . . ?
F3C Cr3C O6C 178.2(8) . . ?
F3C Cr3C O8C 88.9(8) . . ?
F3C Cr3C O9C 92.7(7) . . ?
F3C Cr3C O11C 89.7(7) . . ?
O6C Cr3C O9C 87.8(8) . . ?
O6C Cr3C O11C 88.6(8) . . ?
O8C Cr3C O6C 92.9(9) . . ?
O8C Cr3C O9C 82.7(7) . . ?
O8C Cr3C O11C 174.1(8) . . ?
O9C Cr3C O11C 91.6(8) . . ?
F3C Cr4C F4C 89.5(6) . . ?
F3C Cr4C O10C 90.9(7) . . ?
F3C Cr4C O12C 91.4(7) . . ?
F3C Cr4C O13C 178.4(8) . . ?
F3C Cr4C O15C 89.8(8) . . ?
F4C Cr4C O10C 178.9(8) . . ?
F4C Cr4C O12C 89.0(7) . . ?
F4C Cr4C O13C 92.0(7) . . ?
F4C Cr4C O15C 88.5(7) . . ?
O10C Cr4C O15C 90.5(8) . . ?
O12C Cr4C O10C 92.0(8) . . ?
O12C Cr4C O13C 88.4(8) . . ?
O12C Cr4C O15C 177.2(8) . . ?
O13C Cr4C O10C 87.6(8) . . ?
O13C Cr4C O15C 90.5(8) . . ?
F4C Cr5C F5C 88.9(6) . . ?
F4C Cr5C O14C 90.2(7) . . ?
F4C Cr5C O16C 89.3(7) . . ?
F4C Cr5C O17C 175.8(7) . . ?
F4C Cr5C O19C 92.7(7) . . ?
F5C Cr5C O14C 179.0(8) . . ?
F5C Cr5C O16C 87.7(7) . . ?
F5C Cr5C O17C 94.1(7) . . ?
F5C Cr5C O19C 90.9(6) . . ?
O14C Cr5C O16C 92.0(8) . . ?
O14C Cr5C O17C 86.8(8) . . ?
O14C Cr5C O19C 89.4(8) . . ?
O16C Cr5C O19C 177.6(8) . . ?
O17C Cr5C O16C 87.8(9) . . ?
O17C Cr5C O19C 90.2(9) . . ?
F5C Cr6C F6C 89.1(5) . . ?
F5C Cr6C O18C 91.3(7) . . ?
F5C Cr6C O20C 92.5(7) . . ?
F5C Cr6C O21C 178.1(7) . . ?
F5C Cr6C O23C 90.6(7) . . ?
F6C Cr6C O18C 177.3(8) . . ?
F6C Cr6C O20C 90.7(7) . . ?
F6C Cr6C O21C 92.7(6) . . ?
F6C Cr6C O23C 91.6(6) . . ?
O18C Cr6C O20C 92.0(8) . . ?
O18C Cr6C O23C 85.7(7) . . ?
O20C Cr6C O23C 176.1(8) . . ?
O21C Cr6C O18C 86.9(7) . . ?
O21C Cr6C O20C 86.9(8) . . ?
O21C Cr6C O23C 89.9(8) . . ?
F6C Cr7C O22C 93.3(6) . . ?
F6C Cr7C O25C 178.0(7) . . ?
F6C Cr7C O27C 89.6(6) . . ?
F7C Cr7C F6C 89.3(5) . . ?
F7C Cr7C O22C 177.4(6) . . ?
F7C Cr7C O24C 92.6(7) . . ?
F7C Cr7C O25C 91.0(6) . . ?
F7C Cr7C O27C 92.3(6) . . ?
O24C Cr7C F6C 90.3(6) . . ?
O24C Cr7C O22C 87.7(8) . . ?
O24C Cr7C O25C 87.7(7) . . ?
O24C Cr7C O27C 175.1(7) . . ?
O25C Cr7C O22C 86.5(6) . . ?
O27C Cr7C O22C 87.4(7) . . ?
O27C Cr7C O25C 92.4(7) . . ?
F8C Cr8C F7C 86.5(5) . . ?
F8C Cr8C O28C 90.1(6) . . ?
F8C Cr8C O29C 93.4(6) . . ?
F8C Cr8C O31C 94.4(6) . . ?
O26C Cr8C F7C 93.1(6) . . ?
O26C Cr8C F8C 179.4(6) . . ?
O26C Cr8C O28C 89.5(6) . . ?
O26C Cr8C O29C 87.0(6) . . ?
O26C Cr8C O31C 86.1(7) . . ?
O28C Cr8C F7C 88.7(5) . . ?
O29C Cr8C F7C 179.5(8) . . ?
O29C Cr8C O28C 90.8(6) . . ?
O31C Cr8C F7C 91.9(6) . . ?
O31C Cr8C O28C 175.5(7) . . ?
O31C Cr8C O29C 88.6(7) . . ?
Cr2C F1C Cr1C 120.5(7) . . ?
Cr2C F2C Cr3C 122.4(7) . . ?
Cr4C F3C Cr3C 123.7(8) . . ?
Cr5C F4C Cr4C 125.8(7) . . ?
Cr6C F5C Cr5C 122.1(7) . . ?
Cr6C F6C Cr7C 124.5(7) . . ?
Cr7C F7C Cr8C 121.4(5) . . ?
Cr8C F8C Cr1C 122.2(6) . . ?
C1C O1C Cr1C 131.3(14) . . ?
C1C O2C Cr2C 136.6(14) . . ?
O1C C1C O2C 127.1(18) . . ?
O1C C1C C2C 116.0(16) . . ?
O2C C1C C2C 116.9(16) . . ?
C3C C2C C1C 112.1(16) . . ?
C3C C2C C4C 109.9(18) . . ?
C3C C2C C5C 111.6(19) . . ?
C4C C2C C1C 106.1(16) . . ?
C5C C2C C1C 107.4(17) . . ?
C5C C2C C4C 109.5(18) . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C6C O3C Cr1C 129.9(13) . . ?
C6C O4C Cr2C 133.5(14) . . ?
O3C C6C C7C 115.3(15) . . ?
O4C C6C O3C 130.4(18) . . ?
O4C C6C C7C 114.2(15) . . ?
C8C C7C C6C 108.7(14) . . ?
C8C C7C C9C 114.0(17) . . ?
C8C C7C C10C 116.1(17) . . ?
C9C C7C C6C 103.7(15) . . ?
C10C C7C C6C 107.2(15) . . ?
C10C C7C C9C 106.3(16) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C11C O5C Cr2C 131.3(15) . . ?
C11C O6C Cr3C 130.6(16) . . ?
O5C C11C C12C 112.0(16) . . ?
O6C C11C O5C 129.7(19) . . ?
O6C C11C C12C 118.1(16) . . ?
C13C C12C C11C 108.5(17) . . ?
C13C C12C C14C 111.8(18) . . ?
C14C C12C C11C 104.3(16) . . ?
C15C C12C C11C 110.1(17) . . ?
C15C C12C C13C 112.3(19) . . ?
C15C C12C C14C 109.6(19) . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12C C15C H15G 109.5 . . ?
C12C C15C H15H 109.5 . . ?
C12C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C16C O7C Cr2C 123.0(18) . . ?
C16C O8C Cr3C 132.0(15) . . ?
O7C C16C C17C 114.5(16) . . ?
O8C C16C O7C 131.0(19) . . ?
O8C C16C C17C 114.0(16) . . ?
C18C C17C C16C 108.4(16) . . ?
C18C C17C C19C 115.2(19) . . ?
C18C C17C C20C 114.4(19) . . ?
C19C C17C C16C 101.8(16) . . ?
C20C C17C C16C 107.1(16) . . ?
C20C C17C C19C 109.0(18) . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20H 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C21C O9C Cr3C 129.9(14) . . ?
C21C O10C Cr4C 123.0(16) . . ?
O9C C21C C22C 111.7(15) . . ?
O10C C21C O9C 134.7(19) . . ?
O10C C21C C22C 113.2(16) . . ?
C23C C22C C21C 107.4(17) . . ?
C23C C22C C24C 112.6(18) . . ?
C24C C22C C21C 103.1(15) . . ?
C25C C22C C21C 108.3(16) . . ?
C25C C22C C23C 111.9(18) . . ?
C25C C22C C24C 112.9(18) . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C22C C24C H24G 109.5 . . ?
C22C C24C H24H 109.5 . . ?
C22C C24C H24I 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C22C C25C H25G 109.5 . . ?
C22C C25C H25H 109.5 . . ?
C22C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C26C O11C Cr3C 127.6(14) . . ?
C26C O12C Cr4C 134.9(16) . . ?
O11C C26C C27C 115.5(16) . . ?
O12C C26C O11C 128.3(19) . . ?
O12C C26C C27C 115.9(16) . . ?
C28C C27C C26C 109.1(16) . . ?
C28C C27C C29C 112.1(18) . . ?
C29C C27C C26C 105.9(16) . . ?
C30C C27C C26C 108.2(16) . . ?
C30C C27C C28C 111.2(17) . . ?
C30C C27C C29C 110.2(17) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27C C30C H30G 109.5 . . ?
C27C C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C31C O13C Cr4C 130.1(15) . . ?
C31C O14C Cr5C 126.2(16) . . ?
O13C C31C C32C 112.9(16) . . ?
O14C C31C O13C 132.8(19) . . ?
O14C C31C C32C 114.0(16) . . ?
C33C C32C C31C 108.4(16) . . ?
C33C C32C C34C 113.2(18) . . ?
C34C C32C C31C 101.2(15) . . ?
C35C C32C C31C 109.1(16) . . ?
C35C C32C C33C 113.4(18) . . ?
C35C C32C C34C 110.7(17) . . ?
C32C C33C H33G 109.5 . . ?
C32C C33C H33H 109.5 . . ?
C32C C33C H33I 109.5 . . ?
H33G C33C H33H 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
C32C C34C H34G 109.5 . . ?
C32C C34C H34H 109.5 . . ?
C32C C34C H34I 109.5 . . ?
H34G C34C H34H 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
C32C C35C H35G 109.5 . . ?
C32C C35C H35H 109.5 . . ?
C32C C35C H35I 109.5 . . ?
H35G C35C H35H 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C36C O15C Cr4C 128.6(15) . . ?
C36C O16C Cr5C 131.0(17) . . ?
O15C C36C O16C 127(2) . . ?
O15C C36C C37C 115.7(16) . . ?
O16C C36C C37C 114.9(16) . . ?
C38C C37C C36C 107.1(17) . . ?
C38C C37C C39C 108.1(18) . . ?
C39C C37C C36C 104.2(17) . . ?
C40C C37C C36C 110.6(16) . . ?
C40C C37C C38C 118(2) . . ?
C40C C37C C39C 108.4(18) . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38H 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C37C C39C H39G 109.5 . . ?
C37C C39C H39H 109.5 . . ?
C37C C39C H39I 109.5 . . ?
H39G C39C H39H 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C37C C40C H40G 109.5 . . ?
C37C C40C H40H 109.5 . . ?
C37C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C41C O17C Cr5C 129.0(16) . . ?
C41C O18C Cr6C 133.0(14) . . ?
O17C C41C C42C 115.6(16) . . ?
O18C C41C O17C 126.5(19) . . ?
O18C C41C C42C 115.1(15) . . ?
C43C C42C C41C 107.7(16) . . ?
C43C C42C C44C 108.3(17) . . ?
C44C C42C C41C 106.5(16) . . ?
C45C C42C C41C 109.5(15) . . ?
C45C C42C C43C 115.2(18) . . ?
C45C C42C C44C 109.2(17) . . ?
C42C C43C H43G 109.5 . . ?
C42C C43C H43H 109.5 . . ?
C42C C43C H43I 109.5 . . ?
H43G C43C H43H 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C42C C44C H44G 109.5 . . ?
C42C C44C H44H 109.5 . . ?
C42C C44C H44I 109.5 . . ?
H44G C44C H44H 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C42C C45C H45G 109.5 . . ?
C42C C45C H45H 109.5 . . ?
C42C C45C H45I 109.5 . . ?
H45G C45C H45H 109.5 . . ?
H45G C45C H45I 109.5 . . ?
H45H C45C H45I 109.5 . . ?
C46C O19C Cr5C 126.8(15) . . ?
C46C O20C Cr6C 133.1(15) . . ?
O19C C46C C47C 115.1(16) . . ?
O20C C46C O19C 132.4(19) . . ?
O20C C46C C47C 112.4(15) . . ?
C48C C47C C46C 106.4(17) . . ?
C48C C47C C49C 108.1(17) . . ?
C49C C47C C46C 105.1(16) . . ?
C50C C47C C46C 107.1(15) . . ?
C50C C47C C48C 116.7(19) . . ?
C50C C47C C49C 112.6(18) . . ?
C47C C48C H48G 109.5 . . ?
C47C C48C H48H 109.5 . . ?
C47C C48C H48I 109.5 . . ?
H48G C48C H48H 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
C47C C49C H49G 109.5 . . ?
C47C C49C H49H 109.5 . . ?
C47C C49C H49I 109.5 . . ?
H49G C49C H49H 109.5 . . ?
H49G C49C H49I 109.5 . . ?
H49H C49C H49I 109.5 . . ?
C47C C50C H50G 109.5 . . ?
C47C C50C H50H 109.5 . . ?
C47C C50C H50I 109.5 . . ?
H50G C50C H50H 109.5 . . ?
H50G C50C H50I 109.5 . . ?
H50H C50C H50I 109.5 . . ?
C51C O21C Cr6C 132.0(13) . . ?
C51C O22C Cr7C 129.4(14) . . ?
O21C C51C O22C 130.8(18) . . ?
O21C C51C C52C 111.3(15) . . ?
O22C C51C C52C 116.5(15) . . ?
C53C C52C C51C 110.0(15) . . ?
C53C C52C C54C 111.1(18) . . ?
C54C C52C C51C 102.7(16) . . ?
C55C C52C C51C 107.4(15) . . ?
C55C C52C C53C 112.2(17) . . ?
C55C C52C C54C 113.0(18) . . ?
C52C C53C H53G 109.5 . . ?
C52C C53C H53H 109.5 . . ?
C52C C53C H53I 109.5 . . ?
H53G C53C H53H 109.5 . . ?
H53G C53C H53I 109.5 . . ?
H53H C53C H53I 109.5 . . ?
C52C C54C H54G 109.5 . . ?
C52C C54C H54H 109.5 . . ?
C52C C54C H54I 109.5 . . ?
H54G C54C H54H 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C52C C55C H55G 109.5 . . ?
C52C C55C H55H 109.5 . . ?
C52C C55C H55I 109.5 . . ?
H55G C55C H55H 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?
C56C O23C Cr6C 130.1(14) . . ?
C56C O24C Cr7C 134.7(14) . . ?
O23C C56C O24C 130.2(18) . . ?
O23C C56C C57C 112.4(15) . . ?
O24C C56C C57C 116.4(15) . . ?
C58C C57C C56C 109.3(16) . . ?
C58C C57C C59C 109.7(18) . . ?
C59C C57C C56C 102.8(16) . . ?
C60C C57C C56C 108.2(16) . . ?
C60C C57C C58C 115.9(19) . . ?
C60C C57C C59C 110.2(18) . . ?
C57C C58C H58G 109.5 . . ?
C57C C58C H58H 109.5 . . ?
C57C C58C H58I 109.5 . . ?
H58G C58C H58H 109.5 . . ?
H58G C58C H58I 109.5 . . ?
H58H C58C H58I 109.5 . . ?
C57C C59C H59G 109.5 . . ?
C57C C59C H59H 109.5 . . ?
C57C C59C H59I 109.5 . . ?
H59G C59C H59H 109.5 . . ?
H59G C59C H59I 109.5 . . ?
H59H C59C H59I 109.5 . . ?
C57C C60C H60G 109.5 . . ?
C57C C60C H60H 109.5 . . ?
C57C C60C H60I 109.5 . . ?
H60G C60C H60H 109.5 . . ?
H60G C60C H60I 109.5 . . ?
H60H C60C H60I 109.5 . . ?
C61C O25C Cr7C 128.5(14) . . ?
C61C O26C Cr8C 135.1(14) . . ?
O25C C61C C62C 114.2(15) . . ?
O26C C61C O25C 129.0(18) . . ?
O26C C61C C62C 116.4(15) . . ?
C63C C62C C61C 110.9(16) . . ?
C63C C62C C64C 111.5(18) . . ?
C64C C62C C61C 103.1(16) . . ?
C65C C62C C61C 110.7(16) . . ?
C65C C62C C63C 110.6(17) . . ?
C65C C62C C64C 109.9(18) . . ?
C62C C63C H63G 109.5 . . ?
C62C C63C H63H 109.5 . . ?
C62C C63C H63I 109.5 . . ?
H63G C63C H63H 109.5 . . ?
H63G C63C H63I 109.5 . . ?
H63H C63C H63I 109.5 . . ?
C62C C64C H64G 109.5 . . ?
C62C C64C H64H 109.5 . . ?
C62C C64C H64I 109.5 . . ?
H64G C64C H64H 109.5 . . ?
H64G C64C H64I 109.5 . . ?
H64H C64C H64I 109.5 . . ?
C62C C65C H65G 109.5 . . ?
C62C C65C H65H 109.5 . . ?
C62C C65C H65I 109.5 . . ?
H65G C65C H65H 109.5 . . ?
H65G C65C H65I 109.5 . . ?
H65H C65C H65I 109.5 . . ?
C66C O27C Cr7C 134.5(12) . . ?
C66C O28C Cr8C 131.1(14) . . ?
O27C C66C O28C 127.2(17) . . ?
O27C C66C C67C 116.8(15) . . ?
O28C C66C C67C 115.0(15) . . ?
C68C C67C C66C 111.8(16) . . ?
C68C C67C C69C 107.9(17) . . ?
C69C C67C C66C 105.1(16) . . ?
C70C C67C C66C 109.6(16) . . ?
C70C C67C C68C 112.4(18) . . ?
C70C C67C C69C 109.7(18) . . ?
C67C C68C H68G 109.5 . . ?
C67C C68C H68H 109.5 . . ?
C67C C68C H68I 109.5 . . ?
H68G C68C H68H 109.5 . . ?
H68G C68C H68I 109.5 . . ?
H68H C68C H68I 109.5 . . ?
C67C C69C H69G 109.5 . . ?
C67C C69C H69H 109.5 . . ?
C67C C69C H69I 109.5 . . ?
H69G C69C H69H 109.5 . . ?
H69G C69C H69I 109.5 . . ?
H69H C69C H69I 109.5 . . ?
C67C C70C H70G 109.5 . . ?
C67C C70C H70H 109.5 . . ?
C67C C70C H70I 109.5 . . ?
H70G C70C H70H 109.5 . . ?
H70G C70C H70I 109.5 . . ?
H70H C70C H70I 109.5 . . ?
C71C O29C Cr8C 133.0(13) . . ?
C71C O30C Cr1C 132.8(13) . . ?
O29C C71C C72C 115.1(14) . . ?
O30C C71C O29C 128.7(17) . . ?
O30C C71C C72C 115.7(15) . . ?
C73C C72C C71C 110.9(16) . . ?
C73C C72C C74C 107.9(16) . . ?
C74C C72C C71C 106.9(14) . . ?
C75C C72C C71C 107.9(15) . . ?
C75C C72C C73C 113.5(17) . . ?
C75C C72C C74C 109.5(17) . . ?
C72C C73C H73G 109.5 . . ?
C72C C73C H73H 109.5 . . ?
C72C C73C H73I 109.5 . . ?
H73G C73C H73H 109.5 . . ?
H73G C73C H73I 109.5 . . ?
H73H C73C H73I 109.5 . . ?
C72C C74C H74G 109.5 . . ?
C72C C74C H74H 109.5 . . ?
C72C C74C H74I 109.5 . . ?
H74G C74C H74H 109.5 . . ?
H74G C74C H74I 109.5 . . ?
H74H C74C H74I 109.5 . . ?
C72C C75C H75G 109.5 . . ?
C72C C75C H75H 109.5 . . ?
C72C C75C H75I 109.5 . . ?
H75G C75C H75H 109.5 . . ?
H75G C75C H75I 109.5 . . ?
H75H C75C H75I 109.5 . . ?
C76C O31C Cr8C 136.9(13) . . ?
C76C O32C Cr1C 132.8(13) . . ?
O31C C76C C77C 114.3(14) . . ?
O32C C76C O31C 125.0(17) . . ?
O32C C76C C77C 118.4(15) . . ?
C78C C77C C76C 109.4(16) . . ?
C78C C77C C79C 112.8(17) . . ?
C79C C77C C76C 105.2(14) . . ?
C80C C77C C76C 110.5(15) . . ?
C80C C77C C78C 111.0(16) . . ?
C80C C77C C79C 107.7(16) . . ?
C77C C78C H78G 109.5 . . ?
C77C C78C H78H 109.5 . . ?
C77C C78C H78I 109.5 . . ?
H78G C78C H78H 109.5 . . ?
H78G C78C H78I 109.5 . . ?
H78H C78C H78I 109.5 . . ?
C77C C79C H79G 109.5 . . ?
C77C C79C H79H 109.5 . . ?
C77C C79C H79I 109.5 . . ?
H79G C79C H79H 109.5 . . ?
H79G C79C H79I 109.5 . . ?
H79H C79C H79I 109.5 . . ?
C77C C80C H80G 109.5 . . ?
C77C C80C H80H 109.5 . . ?
C77C C80C H80I 109.5 . . ?
H80G C80C H80H 109.5 . . ?
H80G C80C H80I 109.5 . . ?
H80H C80C H80I 109.5 . . ?
O21D Ni1D O18D 80.9(5) 2_766 2_766 ?
O1D Ni1D O21D 95.2(5) . 2_766 ?
O1D Ni1D O2D 78.7(5) . . ?
O1D Ni1D O18D 176.1(6) . 2_766 ?
O2D Ni1D O21D 173.9(5) . 2_766 ?
O2D Ni1D O18D 105.1(5) . 2_766 ?
O3D Ni1D O21D 90.2(5) . 2_766 ?
O3D Ni1D O1D 91.0(5) . . ?
O3D Ni1D O2D 89.5(5) . . ?
O3D Ni1D O18D 88.7(5) . 2_766 ?
O3D Ni1D O20D 179.3(5) . 2_766 ?
O20D Ni1D O21D 89.3(5) 2_766 2_766 ?
O20D Ni1D O1D 89.6(5) 2_766 . ?
O20D Ni1D O2D 91.0(5) 2_766 . ?
O20D Ni1D O18D 90.7(5) 2_766 2_766 ?
N101 Ni2D O7D 97.6(6) . . ?
N101 Ni2D O4D 176.3(7) . . ?
O7D Ni2D O4D 79.6(5) . . ?
O1D Ni2D N101 90.4(6) . . ?
O1D Ni2D O7D 167.3(5) . . ?
O1D Ni2D O2D 79.5(5) . . ?
O1D Ni2D O4D 92.0(5) . . ?
O2D Ni2D N101 89.4(6) . . ?
O2D Ni2D O7D 90.7(5) . . ?
O2D Ni2D O4D 88.3(5) . . ?
O5D Ni2D N101 90.4(6) . . ?
O5D Ni2D O7D 90.3(5) . . ?
O5D Ni2D O1D 99.5(5) . . ?
O5D Ni2D O2D 179.0(6) . . ?
O5D Ni2D O4D 92.1(5) . . ?
O7D Ni3D O8D 94.9(5) . . ?
O7D Ni3D O9D 175.1(5) . . ?
O7D Ni3D O4D 80.5(5) . . ?
O8D Ni3D O9D 80.7(5) . . ?
O8D Ni3D O4D 175.3(5) . . ?
O9D Ni3D O4D 103.9(5) . . ?
O6D Ni3D O7D 86.7(5) . . ?
O6D Ni3D O8D 89.6(5) . . ?
O6D Ni3D O9D 91.0(5) . . ?
O6D Ni3D O4D 90.9(5) . . ?
O10D Ni3D O7D 93.0(5) . . ?
O10D Ni3D O8D 90.2(5) . . ?
O10D Ni3D O9D 89.3(5) . . ?
O10D Ni3D O4D 89.2(5) . . ?
O10D Ni3D O6D 179.7(6) . . ?
Ni2D O7D H7DA 112.2 . . ?
Ni2D O7D H7DB 112.2 . . ?
Ni3D O7D Ni2D 97.6(6) . . ?
Ni3D O7D H7DA 112.2 . . ?
Ni3D O7D H7DB 112.2 . . ?
H7DA O7D H7DB 109.8 . . ?
O14D Ni4D N201 94.5(6) . . ?
O14D Ni4D O11D 80.7(5) . . ?
O8D Ni4D N201 93.0(6) . . ?
O8D Ni4D O14D 168.0(5) . . ?
O8D Ni4D O9D 80.2(5) . . ?
O8D Ni4D O11D 91.4(5) . . ?
O9D Ni4D N201 89.0(6) . . ?
O9D Ni4D O14D 90.7(5) . . ?
O9D Ni4D O11D 89.1(5) . . ?
O11D Ni4D N201 174.8(6) . . ?
O12D Ni4D N201 89.9(6) . . ?
O12D Ni4D O14D 91.6(5) . . ?
O12D Ni4D O8D 97.8(5) . . ?
O12D Ni4D O9D 177.6(5) . . ?
O12D Ni4D O11D 92.1(5) . . ?
O15D Ni5D O14D 94.7(5) . . ?
O15D Ni5D O16D 80.2(5) . . ?
O15D Ni5D O11D 176.5(5) . . ?
O16D Ni5D O14D 174.8(5) . . ?
O11D Ni5D O14D 82.0(5) . . ?
O11D Ni5D O16D 103.0(5) . . ?
O13D Ni5D O14D 86.8(5) . . ?
O13D Ni5D O15D 87.1(5) . . ?
O13D Ni5D O16D 91.8(5) . . ?
O13D Ni5D O11D 91.5(5) . . ?
O17D Ni5D O14D 91.7(5) . . ?
O17D Ni5D O15D 91.0(5) . . ?
O17D Ni5D O16D 89.6(5) . . ?
O17D Ni5D O11D 90.3(5) . . ?
O17D Ni5D O13D 177.4(6) . . ?
Ni4D O14D H14J 112.7 . . ?
Ni4D O14D H14K 112.7 . . ?
Ni5D O14D Ni4D 95.1(5) . . ?
Ni5D O14D H14J 112.7 . . ?
Ni5D O14D H14K 112.7 . . ?
H14J O14D H14K 110.2 . . ?
O21D Ni6D N301 97.1(6) . . ?
O21D Ni6D O18D 79.4(5) . . ?
O15D Ni6D N301 92.1(6) . . ?
O15D Ni6D O21D 166.9(4) . . ?
O15D Ni6D O16D 80.7(5) . . ?
O15D Ni6D O18D 90.9(5) . . ?
O16D Ni6D N301 90.8(6) . . ?
O16D Ni6D O21D 89.9(5) . . ?
O16D Ni6D O18D 86.5(5) . . ?
O18D Ni6D N301 175.5(6) . . ?
O19D Ni6D N301 89.9(6) . . ?
O19D Ni6D O21D 92.0(5) . . ?
O19D Ni6D O15D 97.3(5) . . ?
O19D Ni6D O16D 177.9(6) . . ?
O19D Ni6D O18D 93.0(5) . . ?
Ni1D O21D Ni6D 96.5(6) 2_766 . ?
Ni1D O21D H21D 112.4 2_766 . ?
Ni1D O21D H21E 112.4 2_766 . ?
Ni6D O21D H21D 112.4 . . ?
Ni6D O21D H21E 112.4 . . ?
H21D O21D H21E 110.0 . . ?
Ni2D O1D Ni1D 98.4(6) . . ?
C1D O1D Ni1D 130.3(11) . . ?
C1D O1D Ni2D 130.4(11) . . ?
C5D N1D C1D 117.1(14) . . ?
O1D C1D N1D 114.6(15) . . ?
O1D C1D C2D 120.8(16) . . ?
N1D C1D C2D 124.6(15) . . ?
C1D C2D H2D 123.5 . . ?
C3D C2D C1D 112.9(16) . . ?
C3D C2D H2D 123.5 . . ?
C2D C3D H3D 116.8 . . ?
C2D C3D C4D 126.4(17) . . ?
C4D C3D H3D 116.8 . . ?
C3D C4D H4D 123.8 . . ?
C5D C4D C3D 112.4(15) . . ?
C5D C4D H4D 123.8 . . ?
N1D C5D Cl1D 115.9(13) . . ?
N1D C5D C4D 126.1(15) . . ?
C4D C5D Cl1D 117.6(14) . . ?
Ni2D O2D Ni1D 96.9(6) . . ?
C6D O2D Ni1D 131.8(12) . . ?
C6D O2D Ni2D 126.5(12) . . ?
C10D N2D C6D 115.8(16) . . ?
O2D C6D N2D 113.2(17) . . ?
O2D C6D C7D 121.2(18) . . ?
N2D C6D C7D 123.2(17) . . ?
C6D C7D H7D 122.1 . . ?
C8D C7D C6D 115.9(17) . . ?
C8D C7D H7D 122.1 . . ?
C7D C8D H8D 118.1 . . ?
C7D C8D C9D 123.7(18) . . ?
C9D C8D H8D 118.1 . . ?
C8D C9D H9D 124.0 . . ?
C10D C9D C8D 112.1(17) . . ?
C10D C9D H9D 124.0 . . ?
N2D C10D Cl2D 114.0(15) . . ?
N2D C10D C9D 127.6(17) . . ?
C9D C10D Cl2D 117.5(16) . . ?
Ni4D O8D Ni3D 97.5(5) . . ?
C15D O8D Ni3D 128.2(11) . . ?
C15D O8D Ni4D 131.1(11) . . ?
C19D N3D C15D 113.9(14) . . ?
O8D C15D N3D 114.7(15) . . ?
O8D C15D C16D 121.6(16) . . ?
N3D C15D C16D 123.3(16) . . ?
C15D C16D H16D 120.8 . . ?
C17D C16D C15D 118.3(16) . . ?
C17D C16D H16D 120.8 . . ?
C16D C17D H17D 119.2 . . ?
C16D C17D C18D 121.6(16) . . ?
C18D C17D H17D 119.2 . . ?
C17D C18D H18J 124.2 . . ?
C19D C18D C17D 111.7(16) . . ?
C19D C18D H18J 124.2 . . ?
N3D C19D Cl3D 114.4(13) . . ?
N3D C19D C18D 129.9(16) . . ?
C18D C19D Cl3D 114.4(14) . . ?
Ni3D O9D Ni4D 95.9(6) . . ?
C20D O9D Ni3D 132.9(12) . . ?
C20D O9D Ni4D 125.7(12) . . ?
C24D N4D C20D 115.2(15) . . ?
O9D C20D N4D 113.5(17) . . ?
O9D C20D C21D 122.3(17) . . ?
N4D C20D C21D 123.8(16) . . ?
C20D C21D H21F 121.4 . . ?
C22D C21D C20D 117.2(17) . . ?
C22D C21D H21F 121.4 . . ?
C21D C22D H22D 119.2 . . ?
C21D C22D C23D 121.6(17) . . ?
C23D C22D H22D 119.2 . . ?
C22D C23D H23J 123.5 . . ?
C24D C23D C22D 113.0(16) . . ?
C24D C23D H23J 123.5 . . ?
N4D C24D Cl4D 115.1(15) . . ?
N4D C24D C23D 128.7(16) . . ?
C23D C24D Cl4D 115.9(15) . . ?
Ni5D O15D Ni6D 97.7(5) . . ?
C29D O15D Ni5D 129.6(11) . . ?
C29D O15D Ni6D 131.2(11) . . ?
C33D N5D C29D 115.7(15) . . ?
O15D C29D N5D 114.4(16) . . ?
O15D C29D C30D 121.8(16) . . ?
N5D C29D C30D 123.8(16) . . ?
C29D C30D H30T 122.4 . . ?
C31D C30D C29D 115.3(16) . . ?
C31D C30D H30T 122.4 . . ?
C30D C31D H31D 117.5 . . ?
C30D C31D C32D 125.1(17) . . ?
C32D C31D H31D 117.5 . . ?
C31D C32D H32D 124.1 . . ?
C33D C32D C31D 111.7(15) . . ?
C33D C32D H32D 124.1 . . ?
N5D C33D Cl5D 113.8(14) . . ?
N5D C33D C32D 127.4(15) . . ?
C32D C33D Cl5D 117.1(14) . . ?
Ni6D O16D Ni5D 96.2(6) . . ?
C34D O16D Ni5D 131.8(11) . . ?
C34D O16D Ni6D 125.9(13) . . ?
C38D N6D C34D 116.6(15) . . ?
O16D C34D N6D 114.0(16) . . ?
O16D C34D C35D 123.3(17) . . ?
N6D C34D C35D 122.7(16) . . ?
C34D C35D H35J 122.3 . . ?
C36D C35D C34D 115.5(17) . . ?
C36D C35D H35J 122.3 . . ?
C35D C36D H36D 117.5 . . ?
C35D C36D C37D 125.0(18) . . ?
C37D C36D H36D 117.5 . . ?
C36D C37D H37D 124.6 . . ?
C38D C37D C36D 110.8(16) . . ?
C38D C37D H37D 124.6 . . ?
N6D C38D Cl6D 114.7(14) . . ?
N6D C38D C37D 128.6(16) . . ?
C37D C38D Cl6D 116.7(15) . . ?
C11D O3D Ni1D 132.1(12) . . ?
Ni3D O4D Ni2D 96.1(5) . . ?
C11D O4D Ni2D 126.4(11) . . ?
C11D O4D Ni3D 129.5(11) . . ?
O3D C11D O4D 125.7(17) . . ?
O3D C11D C12D 117.0(16) . . ?
O4D C11D C12D 117.3(14) . . ?
C11D C12D H12A 109.5 . . ?
C11D C12D H12B 109.5 . . ?
C11D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
C13D O5D Ni2D 126.3(13) . . ?
C13D O6D Ni3D 129.3(12) . . ?
O5D C13D O6D 128.7(18) . . ?
O5D C13D C14D 116.3(16) . . ?
O6D C13D C14D 114.6(16) . . ?
C13D C14D H14L 109.5 . . ?
C13D C14D H14M 109.5 . . ?
C13D C14D H14N 109.5 . . ?
H14L C14D H14M 109.5 . . ?
H14L C14D H14N 109.5 . . ?
H14M C14D H14N 109.5 . . ?
C25D O10D Ni3D 130.2(12) . . ?
Ni5D O11D Ni4D 95.6(5) . . ?
C25D O11D Ni4D 123.6(12) . . ?
C25D O11D Ni5D 131.1(12) . . ?
O10D C25D O11D 129.4(18) . . ?
O10D C25D C26D 113.0(15) . . ?
O11D C25D C26D 117.5(16) . . ?
C25D C26D H26A 109.5 . . ?
C25D C26D H26B 109.5 . . ?
C25D C26D H26C 109.5 . . ?
H26A C26D H26B 109.5 . . ?
H26A C26D H26C 109.5 . . ?
H26B C26D H26C 109.5 . . ?
C27D O12D Ni4D 125.9(12) . . ?
C27D O13D Ni5D 129.7(12) . . ?
O12D C27D O13D 128.5(18) . . ?
O12D C27D C28D 118.1(16) . . ?
O13D C27D C28D 113.1(16) . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28K 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C39D O17D Ni5D 129.8(12) . . ?
Ni1D O18D Ni6D 95.2(5) 2_766 . ?
C39D O18D Ni1D 133.1(12) . 2_766 ?
C39D O18D Ni6D 124.9(11) . . ?
O17D C39D O18D 128.9(17) . . ?
O17D C39D C40D 114.0(15) . . ?
O18D C39D C40D 117.0(15) . . ?
C39D C40D H40J 109.5 . . ?
C39D C40D H40K 109.5 . . ?
C39D C40D H40L 109.5 . . ?
H40J C40D H40K 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?
C41D O19D Ni6D 125.4(11) . . ?
C41D O20D Ni1D 129.9(12) . 2_766 ?
O19D C41D O20D 129.6(18) . . ?
O19D C41D C42D 115.6(16) . . ?
O20D C41D C42D 114.6(16) . . ?
C41D C42D H42A 109.5 . . ?
C41D C42D H42B 109.5 . . ?
C41D C42D H42C 109.5 . . ?
H42A C42D H42B 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 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
S101 C113 C114 C115 175(2) . . . . ?
N101 C101 C102 C103 10(4) . . . . ?
N102 C109 C110 C111 97(2) . . . . ?
N102 C109 C110 C115 -91(2) . . . . ?
C101 N101 C105 C104 -3(4) . . . . ?
C101 C102 C103 C104 -7(4) . . . . ?
C101 C102 C103 C106 177(2) . . . . ?
C102 C103 C104 C105 1(4) . . . . ?
C102 C103 C106 C107 40(4) . . . . ?
C103 C104 C105 N101 5(4) . . . . ?
C103 C106 C107 C108 170(2) . . . . ?
C104 C103 C106 C107 -135(3) . . . . ?
C105 N101 C101 C102 -5(4) . . . . ?
C106 C103 C104 C105 176(2) . . . . ?
C106 C107 C108 N102 174(2) . . . . ?
C108 N102 C109 C110 173(2) . . . . ?
C109 N102 C108 C107 176(2) . . . . ?
C109 C110 C111 C112 171.6(19) . . . . ?
C109 C110 C115 C114 -171(2) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
C111 C112 C113 S101 -175.4(18) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C110 0.0 . . . . ?
C115 C110 C111 C112 0.0 . . . . ?
C116 S101 C113 C112 -171.9(19) . . . . ?
C116 S101 C113 C114 13(2) . . . . ?
S201 C213 C214 C215 178.4(18) . . . . ?
N201 C201 C202 C203 -1(3) . . . . ?
N202 C209 C210 C211 77(3) . . . . ?
N202 C209 C210 C215 -105(2) . . . . ?
C201 N201 C205 C204 2(3) . . . . ?
C201 C202 C203 C204 -4(3) . . . . ?
C201 C202 C203 C206 -174.3(19) . . . . ?
C202 C203 C204 C205 8(4) . . . . ?
C202 C203 C206 C207 114(2) . . . . ?
C203 C204 C205 N201 -7(4) . . . . ?
C203 C206 C207 C208 -180.0(19) . . . . ?
C204 C203 C206 C207 -56(3) . . . . ?
C205 N201 C201 C202 2(3) . . . . ?
C206 C203 C204 C205 178(2) . . . . ?
C206 C207 C208 N202 -167.4(19) . . . . ?
C208 N202 C209 C210 -179(2) . . . . ?
C209 N202 C208 C207 -178(2) . . . . ?
C209 C210 C211 C212 178(2) . . . . ?
C209 C210 C215 C214 -178(2) . . . . ?
C210 C211 C212 C213 0.0 . . . . ?
C211 C210 C215 C214 0.0 . . . . ?
C211 C212 C213 S201 -178.4(18) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C210 0.0 . . . . ?
C215 C210 C211 C212 0.0 . . . . ?
C216 S201 C213 C212 78(3) . . . . ?
C216 S201 C213 C214 -101(3) . . . . ?
S301 C313 C314 C315 174.1(19) . . . . ?
N301 C301 C302 C303 -7(4) . . . . ?
N302 C309 C310 C311 97(2) . . . . ?
N302 C309 C310 C315 -85(2) . . . . ?
C301 N301 C305 C304 -1(4) . . . . ?
C301 C302 C303 C304 8(4) . . . . ?
C301 C302 C303 C306 -174(3) . . . . ?
C302 C303 C304 C305 -5(4) . . . . ?
C302 C303 C306 C307 26(5) . . . . ?
C303 C304 C305 N301 2(4) . . . . ?
C303 C306 C307 C308 180(3) . . . . ?
C304 C303 C306 C307 -155(3) . . . . ?
C305 N301 C301 C302 3(4) . . . . ?
C306 C303 C304 C305 176(2) . . . . ?
C306 C307 C308 N302 169(2) . . . . ?
C308 N302 C309 C310 -178(2) . . . . ?
C309 N302 C308 C307 -179(2) . . . . ?
C309 C310 C311 C312 178(2) . . . . ?
C309 C310 C315 C314 -178(2) . . . . ?
C310 C311 C312 C313 0.0 . . . . ?
C311 C310 C315 C314 0.0 . . . . ?
C311 C312 C313 S301 -174(2) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C310 0.0 . . . . ?
C315 C310 C311 C312 0.0 . . . . ?
C316 S301 C313 C312 3(3) . . . . ?
C316 S301 C313 C314 -171(2) . . . . ?
Cr1A O1A C1A O2A 24(5) . . . . ?
Cr1A O1A C1A C2A -179.5(16) . . . . ?
Cr1A O3A C6A O4A 0(5) . . . . ?
Cr1A O3A C6A C7A 160.9(14) . . . . ?
Cr1A O30A C71A O29A 6(5) . . . . ?
Cr1A O30A C71A C72A 179.5(15) . . . . ?
Cr1A O32A C76A O31A -3(5) . . . . ?
Cr1A O32A C76A C77A 165.0(14) . . . . ?
Cr2A O2A C1A O1A -42(4) . . . . ?
Cr2A O2A C1A C2A 164.0(14) . . . . ?
Cr2A O4A C6A O3A -8(5) . . . . ?
Cr2A O4A C6A C7A -168.2(15) . . . . ?
Cr2A O5A C11A O6A 2(5) . . . . ?
Cr2A O5A C11A C12A -172.4(15) . . . . ?
Cr2A O7A C16A O8A -9(5) . . . . ?
Cr2A O7A C16A C17A 175.6(13) . . . . ?
Cr3A O6A C11A O5A -5(5) . . . . ?
Cr3A O6A C11A C12A 168.8(14) . . . . ?
Cr3A O8A C16A O7A 1(5) . . . . ?
Cr3A O8A C16A C17A 176.6(13) . . . . ?
Cr3A O9A C21A O10A -4(5) . . . . ?
Cr3A O9A C21A C22A -175.9(13) . . . . ?
Cr3A O11A C26A O12A 17(5) . . . . ?
Cr3A O11A C26A C27A -178.8(13) . . . . ?
Cr4A O10A C21A O9A 19(5) . . . . ?
Cr4A O10A C21A C22A -169.2(14) . . . . ?
Cr4A O12A C26A O11A -1(5) . . . . ?
Cr4A O12A C26A C27A -165.9(14) . . . . ?
Cr4A O13A C31A O14A -1(5) . . . . ?
Cr4A O13A C31A C32A 179.6(15) . . . . ?
Cr4A O15A C36A O16A -10(6) . . . . ?
Cr4A O15A C36A C37A -179.4(16) . . . . ?
Cr5A O14A C31A O13A -27(5) . . . . ?
Cr5A O14A C31A C32A 152.7(16) . . . . ?
Cr5A O16A C36A O15A -11(6) . . . . ?
Cr5A O16A C36A C37A 158.1(15) . . . . ?
Cr5A O17A C41A O18A 7(6) . . . . ?
Cr5A O17A C41A C42A -169.3(16) . . . . ?
Cr5A O19A C46A O20A 13(5) . . . . ?
Cr5A O19A C46A C47A -168.9(14) . . . . ?
Cr6A O18A C41A O17A 23(6) . . . . ?
Cr6A O18A C41A C42A -160.7(17) . . . . ?
Cr6A O20A C46A O19A 17(5) . . . . ?
Cr6A O20A C46A C47A -160.7(14) . . . . ?
Cr6A O21A C51A O22A -3(5) . . . . ?
Cr6A O21A C51A C52A 179.1(13) . . . . ?
Cr6A O23A C56A O24A 3(6) . . . . ?
Cr6A O23A C56A C57A -166.8(13) . . . . ?
Cr7A O22A C51A O21A -24(5) . . . . ?
Cr7A O22A C51A C52A 153.9(14) . . . . ?
Cr7A O24A C56A O23A -23(5) . . . . ?
Cr7A O24A C56A C57A 146.0(13) . . . . ?
Cr7A O25A C61A O26A -6(5) . . . . ?
Cr7A O25A C61A C62A 178.8(12) . . . . ?
Cr7A O27A C66A O28A -10(4) . . . . ?
Cr7A O27A C66A C67A 163.7(11) . . . . ?
Cr8A O26A C61A O25A 17(5) . . . . ?
Cr8A O26A C61A C62A -168.4(13) . . . . ?
Cr8A O28A C66A O27A 25(4) . . . . ?
Cr8A O28A C66A C67A -148.1(13) . . . . ?
Cr8A O29A C71A O30A 5(5) . . . . ?
Cr8A O29A C71A C72A -168.5(13) . . . . ?
Cr8A O31A C76A O32A 4(5) . . . . ?
Cr8A O31A C76A C77A -163.7(14) . . . . ?
F2A Cr3A F3A Cr4A -132.5(8) . . . . ?
F3A Cr3A F2A Cr2A -136.2(7) . . . . ?
F5A Cr5A O17A C41A -37(3) . . . . ?
F5A Cr6A F6A Cr7A 132.7(8) . . . . ?
F6A Cr6A F5A Cr5A 145.2(8) . . . . ?
F8A Cr1A O30A C71A -30(3) . . . . ?
O1A Cr1A O30A C71A 149(3) . . . . ?
O1A C1A C2A C3A -58(3) . . . . ?
O1A C1A C2A C4A 60(3) . . . . ?
O1A C1A C2A C5A 180(3) . . . . ?
O2A C1A C2A C3A 98(3) . . . . ?
O2A C1A C2A C4A -143(3) . . . . ?
O2A C1A C2A C5A -23(3) . . . . ?
O3A Cr1A O30A C71A -119(3) . . . . ?
O3A C6A C7A C8A -67(3) . . . . ?
O3A C6A C7A C9A 49(3) . . . . ?
O3A C6A C7A C10A 169(2) . . . . ?
O4A C6A C7A C8A 96(3) . . . . ?
O4A C6A C7A C9A -147(2) . . . . ?
O4A C6A C7A C10A -27(3) . . . . ?
O5A C11A C12A C13A -19(3) . . . . ?
O5A C11A C12A C14A -139(3) . . . . ?
O5A C11A C12A C15A 105(3) . . . . ?
O6A Cr3A F2A Cr2A 45.0(8) . . . . ?
O6A C11A C12A C13A 166(3) . . . . ?
O6A C11A C12A C14A 46(3) . . . . ?
O6A C11A C12A C15A -70(3) . . . . ?
O7A C16A C17A C18A -19(3) . . . . ?
O7A C16A C17A C19A 101(3) . . . . ?
O7A C16A C17A C20A -145(3) . . . . ?
O8A Cr3A F2A Cr2A -47.3(8) . . . . ?
O8A Cr3A F3A Cr4A 135.9(8) . . . . ?
O8A C16A C17A C18A 165(3) . . . . ?
O8A C16A C17A C19A -75(3) . . . . ?
O8A C16A C17A C20A 39(3) . . . . ?
O9A Cr3A F3A Cr4A 49.2(9) . . . . ?
O9A C21A C22A C23A -18(3) . . . . ?
O9A C21A C22A C24A -137(2) . . . . ?
O9A C21A C22A C25A 107(3) . . . . ?
O10A C21A C22A C23A 169(2) . . . . ?
O10A C21A C22A C24A 50(3) . . . . ?
O10A C21A C22A C25A -66(3) . . . . ?
O11A Cr3A F2A Cr2A 131.7(8) . . . . ?
O11A Cr3A F3A Cr4A -43.0(9) . . . . ?
O11A C26A C27A C28A 42(3) . . . . ?
O11A C26A C27A C29A -77(2) . . . . ?
O11A C26A C27A C30A 166(2) . . . . ?
O12A C26A C27A C28A -151(2) . . . . ?
O12A C26A C27A C29A 90(2) . . . . ?
O12A C26A C27A C30A -27(3) . . . . ?
O13A C31A C32A C33A 50(3) . . . . ?
O13A C31A C32A C34A -69(3) . . . . ?
O13A C31A C32A C35A 173(3) . . . . ?
O14A Cr5A O17A C41A 142(3) . . . . ?
O14A C31A C32A C33A -130(3) . . . . ?
O14A C31A C32A C34A 112(3) . . . . ?
O14A C31A C32A C35A -7(3) . . . . ?
O15A C36A C37A C38A -43(3) . . . . ?
O15A C36A C37A C39A 74(3) . . . . ?
O15A C36A C37A C40A -169(3) . . . . ?
O16A Cr5A O17A C41A -130(3) . . . . ?
O16A C36A C37A C38A 146(3) . . . . ?
O16A C36A C37A C39A -97(3) . . . . ?
O16A C36A C37A C40A 19(3) . . . . ?
O17A C41A C42A C43A -167(3) . . . . ?
O17A C41A C42A C44A 74(3) . . . . ?
O17A C41A C42A C45A -43(3) . . . . ?
O18A Cr6A F5A Cr5A -33.6(10) . . . . ?
O18A C41A C42A C43A 16(4) . . . . ?
O18A C41A C42A C44A -103(3) . . . . ?
O18A C41A C42A C45A 140(3) . . . . ?
O19A Cr5A O17A C41A 55(3) . . . . ?
O19A C46A C47A C48A 59(3) . . . . ?
O19A C46A C47A C49A -57(3) . . . . ?
O19A C46A C47A C50A -177(3) . . . . ?
O20A Cr6A F5A Cr5A 52.9(9) . . . . ?
O20A Cr6A F6A Cr7A -139.5(8) . . . . ?
O20A C46A C47A C48A -123(3) . . . . ?
O20A C46A C47A C49A 121(3) . . . . ?
O20A C46A C47A C50A 0(3) . . . . ?
O21A Cr6A F6A Cr7A -50.0(9) . . . . ?
O21A C51A C52A C53A 50(3) . . . . ?
O21A C51A C52A C54A -65(2) . . . . ?
O21A C51A C52A C55A 177(2) . . . . ?
O22A C51A C52A C53A -128(3) . . . . ?
O22A C51A C52A C54A 116(3) . . . . ?
O22A C51A C52A C55A -1(3) . . . . ?
O23A Cr6A F5A Cr5A -120.3(9) . . . . ?
O23A Cr6A F6A Cr7A 40.3(8) . . . . ?
O23A C56A C57A C58A -167(2) . . . . ?
O23A C56A C57A C59A 73(3) . . . . ?
O23A C56A C57A C60A -39(3) . . . . ?
O24A C56A C57A C58A 22(3) . . . . ?
O24A C56A C57A C59A -98(3) . . . . ?
O24A C56A C57A C60A 149(2) . . . . ?
O25A C61A C62A C63A 62(3) . . . . ?
O25A C61A C62A C64A -54(3) . . . . ?
O25A C61A C62A C65A -171(2) . . . . ?
O26A C61A C62A C63A -113(2) . . . . ?
O26A C61A C62A C64A 130(2) . . . . ?
O26A C61A C62A C65A 14(3) . . . . ?
O27A C66A C67A C68A 27(2) . . . . ?
O27A C66A C67A C69A -94(2) . . . . ?
O27A C66A C67A C70A 149(2) . . . . ?
O28A C66A C67A C68A -159(2) . . . . ?
O28A C66A C67A C69A 80(2) . . . . ?
O28A C66A C67A C70A -36(2) . . . . ?
O29A C71A C72A C73A 50(3) . . . . ?
O29A C71A C72A C74A -66(3) . . . . ?
O29A C71A C72A C75A 176(2) . . . . ?
O30A C71A C72A C73A -124(3) . . . . ?
O30A C71A C72A C74A 120(3) . . . . ?
O30A C71A C72A C75A 2(3) . . . . ?
O31A C76A C77A C78A -16(3) . . . . ?
O31A C76A C77A C79A 104(3) . . . . ?
O31A C76A C77A C80A -141(3) . . . . ?
O32A Cr1A O30A C71A 64(3) . . . . ?
O32A C76A C77A C78A 175(3) . . . . ?
O32A C76A C77A C79A -65(3) . . . . ?
O32A C76A C77A C80A 49(3) . . . . ?
Cr1B O2B C1B O1B -31(6) . . . . ?
Cr1B O2B C1B C2B 157.6(15) . . . . ?
Cr1B O4B C6B O3B -14(5) . . . . ?
Cr1B O4B C6B C7B 157.2(13) . . . . ?
Cr1B O5B C11B O6B 25(6) . . . . ?
Cr1B O5B C11B C12B -162.4(16) . . . . ?
Cr1B O7B C16B O8B 41(5) . . . . ?
Cr1B O7B C16B C17B -154.0(14) . . . . ?
Cr2B O6B C11B O5B 11(7) . . . . ?
Cr2B O6B C11B C12B -161.4(17) . . . . ?
Cr2B O8B C16B O7B -13(6) . . . . ?
Cr2B O8B C16B C17B -177.8(13) . . . . ?
Cr2B O9B C21B O10B -19(5) . . . . ?
Cr2B O9B C21B C22B 171.5(13) . . . . ?
Cr2B O11B C26B O12B 1(7) . . . . ?
Cr2B O11B C26B C27B -172.4(16) . . . . ?
Cr3B O10B C21B O9B -10(5) . . . . ?
Cr3B O10B C21B C22B 159.5(14) . . . . ?
Cr3B O12B C26B O11B -26(6) . . . . ?
Cr3B O12B C26B C27B 147.2(15) . . . . ?
Cr3B O13B C31B O14B 24(6) . . . . ?
Cr3B O13B C31B C32B -169.4(13) . . . . ?
Cr3B O15B C36B O16B -6(5) . . . . ?
Cr3B O15B C36B C37B 174.9(13) . . . . ?
Cr4B O14B C31B O13B -1(7) . . . . ?
Cr4B O14B C31B C32B -167.5(14) . . . . ?
Cr4B O16B C36B O15B 27(5) . . . . ?
Cr4B O16B C36B C37B -154.2(13) . . . . ?
Cr4B O17B C41B O18B -1(8) . . . . ?
Cr4B O17B C41B C42B -179.5(17) . . . . ?
Cr4B O19B C46B O20B -18(5) . . . . ?
Cr4B O19B C46B C47B -155.7(15) . . . . ?
Cr5B O18B C41B O17B 13(8) . . . . ?
Cr5B O18B C41B C42B -169.5(16) . . . . ?
Cr5B O20B C46B O19B 37(6) . . . . ?
Cr5B O20B C46B C47B 175(2) . . . . ?
Cr5B O21B C51B O22B 10(7) . . . . ?
Cr5B O21B C51B C52B 170(2) . . . . ?
Cr5B O23B C56B O24B -7(5) . . . . ?
Cr5B O23B C56B C57B 150.6(16) . . . . ?
Cr6B O22B C51B O21B -43(5) . . . . ?
Cr6B O22B C51B C52B 157.5(16) . . . . ?
Cr6B O24B C56B O23B -29(6) . . . . ?
Cr6B O24B C56B C57B 173.1(18) . . . . ?
Cr6B O25B C61B O26B 30(6) . . . . ?
Cr6B O25B C61B C62B 178.8(19) . . . . ?
Cr6B O27B C66B O28B -5(7) . . . . ?
Cr6B O27B C66B C67B -168.9(17) . . . . ?
Cr7B O26B C61B O25B -22(6) . . . . ?
Cr7B O26B C61B C62B -169.1(17) . . . . ?
Cr7B O28B C66B O27B 23(7) . . . . ?
Cr7B O28B C66B C67B -173.6(17) . . . . ?
Cr7B O29B C71B O30B 11(6) . . . . ?
Cr7B O29B C71B C72B -178.4(15) . . . . ?
Cr7B O31B C76B O32B 6(6) . . . . ?
Cr7B O31B C76B C77B -174.5(15) . . . . ?
Cr8B O1B C1B O2B 2(6) . . . . ?
Cr8B O1B C1B C2B 172.8(14) . . . . ?
Cr8B O3B C6B O4B -15(6) . . . . ?
Cr8B O3B C6B C7B 173.8(15) . . . . ?
Cr8B O30B C71B O29B 11(6) . . . . ?
Cr8B O30B C71B C72B -159.7(16) . . . . ?
Cr8B O32B C76B O31B 18(5) . . . . ?
Cr8B O32B C76B C77B -160.7(14) . . . . ?
F1B Cr8B F8B Cr7B 145.4(8) . . . . ?
F2B Cr1B O5B C11B -52(3) . . . . ?
F5B Cr4B O17B C41B 13(4) . . . . ?
F5B Cr5B O20B C46B -6(3) . . . . ?
F6B Cr5B F5B Cr4B -137.4(11) . . . . ?
F6B Cr5B O20B C46B 82(3) . . . . ?
F7B Cr6B F6B Cr5B 128.5(10) . . . . ?
F7B Cr6B O25B C61B 1(3) . . . . ?
O1B C1B C2B C3B 85(3) . . . . ?
O1B C1B C2B C4B -35(3) . . . . ?
O1B C1B C2B C5B -155(3) . . . . ?
O2B Cr1B O5B C11B 126(3) . . . . ?
O2B C1B C2B C3B -103(3) . . . . ?
O2B C1B C2B C4B 138(3) . . . . ?
O2B C1B C2B C5B 18(3) . . . . ?
O3B Cr8B F8B Cr7B -123.7(9) . . . . ?
O3B C6B C7B C8B -23(3) . . . . ?
O3B C6B C7B C9B 97(3) . . . . ?
O3B C6B C7B C10B -147(3) . . . . ?
O4B Cr1B O5B C11B -144(3) . . . . ?
O4B C6B C7B C8B 164(3) . . . . ?
O4B C6B C7B C9B -76(3) . . . . ?
O4B C6B C7B C10B 40(3) . . . . ?
O5B C11B C12B C13B 54(4) . . . . ?
O5B C11B C12B C14B -64(3) . . . . ?
O5B C11B C12B C15B 179(3) . . . . ?
O6B C11B C12B C13B -132(3) . . . . ?
O6B C11B C12B C14B 110(3) . . . . ?
O6B C11B C12B C15B -7(4) . . . . ?
O7B Cr1B O5B C11B 41(3) . . . . ?
O7B C16B C17B C18B -73(3) . . . . ?
O7B C16B C17B C19B 167(2) . . . . ?
O7B C16B C17B C20B 49(3) . . . . ?
O8B C16B C17B C18B 95(3) . . . . ?
O8B C16B C17B C19B -24(3) . . . . ?
O8B C16B C17B C20B -142(3) . . . . ?
O9B C21B C22B C23B -55(3) . . . . ?
O9B C21B C22B C24B -178(3) . . . . ?
O9B C21B C22B C25B 66(3) . . . . ?
O10B C21B C22B C23B 133(3) . . . . ?
O10B C21B C22B C24B 10(3) . . . . ?
O10B C21B C22B C25B -105(3) . . . . ?
O11B C26B C27B C28B -44(3) . . . . ?
O11B C26B C27B C29B 74(3) . . . . ?
O11B C26B C27B C30B -168(3) . . . . ?
O12B C26B C27B C28B 142(3) . . . . ?
O12B C26B C27B C29B -101(3) . . . . ?
O12B C26B C27B C30B 17(3) . . . . ?
O13B C31B C32B C33B -79(3) . . . . ?
O13B C31B C32B C34B 38(3) . . . . ?
O13B C31B C32B C35B 157(3) . . . . ?
O14B Cr4B O17B C41B -166(4) . . . . ?
O14B C31B C32B C33B 91(3) . . . . ?
O14B C31B C32B C34B -152(3) . . . . ?
O14B C31B C32B C35B -33(3) . . . . ?
O15B C36B C37B C38B 59(3) . . . . ?
O15B C36B C37B C39B -59(3) . . . . ?
O15B C36B C37B C40B -177(2) . . . . ?
O16B Cr4B O17B C41B 102(4) . . . . ?
O16B C36B C37B C38B -120(3) . . . . ?
O16B C36B C37B C39B 122(3) . . . . ?
O16B C36B C37B C40B 4(3) . . . . ?
O17B C41B C42B C43B -11(3) . . . . ?
O17B C41B C42B C44B -127(3) . . . . ?
O17B C41B C42B C45B 110(3) . . . . ?
O18B Cr5B F5B Cr4B 43.5(13) . . . . ?
O18B Cr5B O20B C46B -98(3) . . . . ?
O18B C41B C42B C43B 170(3) . . . . ?
O18B C41B C42B C44B 54(4) . . . . ?
O18B C41B C42B C45B -69(4) . . . . ?
O19B Cr4B O17B C41B -77(4) . . . . ?
O19B C46B C47B C48B -29(3) . . . . ?
O19B C46B C47B C49B -149(3) . . . . ?
O19B C46B C47B C50B 94(3) . . . . ?
O20B Cr5B F5B Cr4B -42.8(12) . . . . ?
O20B C46B C47B C48B -173(3) . . . . ?
O20B C46B C47B C49B 67(3) . . . . ?
O20B C46B C47B C50B -51(3) . . . . ?
O21B Cr5B O20B C46B 173(3) . . . . ?
O21B C51B C52B C53B 154(3) . . . . ?
O21B C51B C52B C54B 39(3) . . . . ?
O21B C51B C52B C55B -78(3) . . . . ?
O22B Cr6B F6B Cr5B -49.5(12) . . . . ?
O22B Cr6B O25B C61B 179(3) . . . . ?
O22B C51B C52B C53B -43(3) . . . . ?
O22B C51B C52B C54B -159(3) . . . . ?
O22B C51B C52B C55B 84(3) . . . . ?
O23B Cr5B F5B Cr4B 131.4(11) . . . . ?
O23B C56B C57B C58B 11(3) . . . . ?
O23B C56B C57B C59B -107(3) . . . . ?
O23B C56B C57B C60B 135(3) . . . . ?
O24B Cr6B F6B Cr5B 36.2(11) . . . . ?
O24B Cr6B O25B C61B 93(3) . . . . ?
O24B C56B C57B C58B 172(3) . . . . ?
O24B C56B C57B C59B 54(3) . . . . ?
O24B C56B C57B C60B -65(3) . . . . ?
O25B C61B C62B C63B -54(3) . . . . ?
O25B C61B C62B C64B 62(3) . . . . ?
O25B C61B C62B C65B -178(3) . . . . ?
O26B C61B C62B C63B 99(3) . . . . ?
O26B C61B C62B C64B -145(3) . . . . ?
O26B C61B C62B C65B -24(3) . . . . ?
O27B Cr6B F6B Cr5B -142.3(10) . . . . ?
O27B Cr6B O25B C61B -89(3) . . . . ?
O27B C66B C67B C68B 148(3) . . . . ?
O27B C66B C67B C69B -94(3) . . . . ?
O27B C66B C67B C70B 20(4) . . . . ?
O28B C66B C67B C68B -18(4) . . . . ?
O28B C66B C67B C69B 100(3) . . . . ?
O28B C66B C67B C70B -146(3) . . . . ?
O29B C71B C72B C73B -31(3) . . . . ?
O29B C71B C72B C74B 91(3) . . . . ?
O29B C71B C72B C75B -154(3) . . . . ?
O30B Cr8B F8B Cr7B -36.2(10) . . . . ?
O30B C71B C72B C73B 141(3) . . . . ?
O30B C71B C72B C74B -97(3) . . . . ?
O30B C71B C72B C75B 19(3) . . . . ?
O31B C76B C77B C78B 51(3) . . . . ?
O31B C76B C77B C79B -65(3) . . . . ?
O31B C76B C77B C80B 180(3) . . . . ?
O32B Cr8B F8B Cr7B 54.7(10) . . . . ?
O32B C76B C77B C78B -130(3) . . . . ?
O32B C76B C77B C79B 114(3) . . . . ?
O32B C76B C77B C80B -1(3) . . . . ?
Cr1C O1C C1C O2C -1(6) . . . . ?
Cr1C O1C C1C C2C -179.5(14) . . . . ?
Cr1C O3C C6C O4C -20(5) . . . . ?
Cr1C O3C C6C C7C 162.3(13) . . . . ?
Cr1C O30C C71C O29C -14(5) . . . . ?
Cr1C O30C C71C C72C 174.2(13) . . . . ?
Cr1C O32C C76C O31C -14(4) . . . . ?
Cr1C O32C C76C C77C 147.8(14) . . . . ?
Cr2C O2C C1C O1C -11(6) . . . . ?
Cr2C O2C C1C C2C 167.6(18) . . . . ?
Cr2C O4C C6C O3C 8(5) . . . . ?
Cr2C O4C C6C C7C -174.3(14) . . . . ?
Cr2C O5C C11C O6C 6(7) . . . . ?
Cr2C O5C C11C C12C -169.2(17) . . . . ?
Cr2C O7C C16C O8C 39(6) . . . . ?
Cr2C O7C C16C C17C -150.4(15) . . . . ?
Cr3C O6C C11C O5C 18(7) . . . . ?
Cr3C O6C C11C C12C -166.3(15) . . . . ?
Cr3C O8C C16C O7C -19(7) . . . . ?
Cr3C O8C C16C C17C 170.4(15) . . . . ?
Cr3C O9C C21C O10C 3(7) . . . . ?
Cr3C O9C C21C C22C 174.8(14) . . . . ?
Cr3C O11C C26C O12C -8(5) . . . . ?
Cr3C O11C C26C C27C 166.2(13) . . . . ?
Cr4C O10C C21C O9C -30(6) . . . . ?
Cr4C O10C C21C C22C 157.9(14) . . . . ?
Cr4C O12C C26C O11C -23(6) . . . . ?
Cr4C O12C C26C C27C 162.9(15) . . . . ?
Cr4C O13C C31C O14C 23(6) . . . . ?
Cr4C O13C C31C C32C -162.7(15) . . . . ?
Cr4C O15C C36C O16C -12(6) . . . . ?
Cr4C O15C C36C C37C -175.2(14) . . . . ?
Cr5C O14C C31C O13C 9(6) . . . . ?
Cr5C O14C C31C C32C -164.7(14) . . . . ?
Cr5C O16C C36C O15C 43(5) . . . . ?
Cr5C O16C C36C C37C -154.2(16) . . . . ?
Cr5C O17C C41C O18C -34(5) . . . . ?
Cr5C O17C C41C C42C 165.6(15) . . . . ?
Cr5C O19C C46C O20C -16(6) . . . . ?
Cr5C O19C C46C C47C 167.0(14) . . . . ?
Cr6C O18C C41C O17C 10(5) . . . . ?
Cr6C O18C C41C C42C 170.5(15) . . . . ?
Cr6C O20C C46C O19C -3(6) . . . . ?
Cr6C O20C C46C C47C 173.9(14) . . . . ?
Cr6C O21C C51C O22C 17(5) . . . . ?
Cr6C O21C C51C C52C -177.0(15) . . . . ?
Cr6C O23C C56C O24C 2(5) . . . . ?
Cr6C O23C C56C C57C -166.0(14) . . . . ?
Cr7C O22C C51C O21C -24(5) . . . . ?
Cr7C O22C C51C C52C 170.7(13) . . . . ?
Cr7C O24C C56C O23C -5(5) . . . . ?
Cr7C O24C C56C C57C 162.0(15) . . . . ?
Cr7C O25C C61C O26C 15(5) . . . . ?
Cr7C O25C C61C C62C -157.8(13) . . . . ?
Cr7C O27C C66C O28C 7(5) . . . . ?
Cr7C O27C C66C C67C 175.3(14) . . . . ?
Cr8C O26C C61C O25C 16(5) . . . . ?
Cr8C O26C C61C C62C -171.9(14) . . . . ?
Cr8C O28C C66C O27C 17(4) . . . . ?
Cr8C O28C C66C C67C -151.2(14) . . . . ?
Cr8C O29C C71C O30C 2(5) . . . . ?
Cr8C O29C C71C C72C 174.1(13) . . . . ?
Cr8C O31C C76C O32C 5(5) . . . . ?
Cr8C O31C C76C C77C -157.0(15) . . . . ?
F1C Cr2C F2C Cr3C 145.0(9) . . . . ?
F5C Cr5C F4C Cr4C -128.5(10) . . . . ?
O1C C1C C2C C3C -20(3) . . . . ?
O1C C1C C2C C4C 100(3) . . . . ?
O1C C1C C2C C5C -143(3) . . . . ?
O2C C1C C2C C3C 161(3) . . . . ?
O2C C1C C2C C4C -79(3) . . . . ?
O2C C1C C2C C5C 38(3) . . . . ?
O3C C6C C7C C8C 4(3) . . . . ?
O3C C6C C7C C9C -117(2) . . . . ?
O3C C6C C7C C10C 130(2) . . . . ?
O4C Cr2C F2C Cr3C -120.1(9) . . . . ?
O4C C6C C7C C8C -174(2) . . . . ?
O4C C6C C7C C9C 64(3) . . . . ?
O4C C6C C7C C10C -48(3) . . . . ?
O5C Cr2C F2C Cr3C -36.9(11) . . . . ?
O5C C11C C12C C13C -143(3) . . . . ?
O5C C11C C12C C14C 98(3) . . . . ?
O5C C11C C12C C15C -20(4) . . . . ?
O6C C11C C12C C13C 41(4) . . . . ?
O6C C11C C12C C14C -78(3) . . . . ?
O6C C11C C12C C15C 164(3) . . . . ?
O7C Cr2C F2C Cr3C 54.4(9) . . . . ?
O7C C16C C17C C18C -9(3) . . . . ?
O7C C16C C17C C19C 113(3) . . . . ?
O7C C16C C17C C20C -133(3) . . . . ?
O8C C16C C17C C18C 164(3) . . . . ?
O8C C16C C17C C19C -74(3) . . . . ?
O8C C16C C17C C20C 40(3) . . . . ?
O9C C21C C22C C23C 127(3) . . . . ?
O9C C21C C22C C24C 8(3) . . . . ?
O9C C21C C22C C25C -112(3) . . . . ?
O10C C21C C22C C23C -59(3) . . . . ?
O10C C21C C22C C24C -178(3) . . . . ?
O10C C21C C22C C25C 62(3) . . . . ?
O11C C26C C27C C28C 16(3) . . . . ?
O11C C26C C27C C29C -105(3) . . . . ?
O11C C26C C27C C30C 137(3) . . . . ?
O12C C26C C27C C28C -169(3) . . . . ?
O12C C26C C27C C29C 70(3) . . . . ?
O12C C26C C27C C30C -48(3) . . . . ?
O13C C31C C32C C33C -4(3) . . . . ?
O13C C31C C32C C34C 115(3) . . . . ?
O13C C31C C32C C35C -128(3) . . . . ?
O14C Cr5C F4C Cr4C 51.2(11) . . . . ?
O14C C31C C32C C33C 171(3) . . . . ?
O14C C31C C32C C34C -70(3) . . . . ?
O14C C31C C32C C35C 47(3) . . . . ?
O15C C36C C37C C38C 126(3) . . . . ?
O15C C36C C37C C39C -120(3) . . . . ?
O15C C36C C37C C40C -3(3) . . . . ?
O16C Cr5C F4C Cr4C -40.8(11) . . . . ?
O16C C36C C37C C38C -39(3) . . . . ?
O16C C36C C37C C39C 75(3) . . . . ?
O16C C36C C37C C40C -169(3) . . . . ?
O17C C41C C42C C43C 115(3) . . . . ?
O17C C41C C42C C44C -129(3) . . . . ?
O17C C41C C42C C45C -11(3) . . . . ?
O18C C41C C42C C43C -48(3) . . . . ?
O18C C41C C42C C44C 68(3) . . . . ?
O18C C41C C42C C45C -174(3) . . . . ?
O19C Cr5C F4C Cr4C 140.6(10) . . . . ?
O19C C46C C47C C48C 128(3) . . . . ?
O19C C46C C47C C49C -117(3) . . . . ?
O19C C46C C47C C50C 3(3) . . . . ?
O20C C46C C47C C48C -50(3) . . . . ?
O20C C46C C47C C49C 65(3) . . . . ?
O20C C46C C47C C50C -175(3) . . . . ?
O21C C51C C52C C53C -10(3) . . . . ?
O21C C51C C52C C54C 109(3) . . . . ?
O21C C51C C52C C55C -132(3) . . . . ?
O22C C51C C52C C53C 159(3) . . . . ?
O22C C51C C52C C54C -83(3) . . . . ?
O22C C51C C52C C55C 36(3) . . . . ?
O23C C56C C57C C58C -32(3) . . . . ?
O23C C56C C57C C59C 85(3) . . . . ?
O23C C56C C57C C60C -159(3) . . . . ?
O24C C56C C57C C58C 159(3) . . . . ?
O24C C56C C57C C59C -85(3) . . . . ?
O24C C56C C57C C60C 32(3) . . . . ?
O25C C61C C62C C63C 64(3) . . . . ?
O25C C61C C62C C64C -55(3) . . . . ?
O25C C61C C62C C65C -173(2) . . . . ?
O26C C61C C62C C63C -110(3) . . . . ?
O26C C61C C62C C64C 131(3) . . . . ?
O26C C61C C62C C65C 13(3) . . . . ?
O27C C66C C67C C68C -131(3) . . . . ?
O27C C66C C67C C69C 112(3) . . . . ?
O27C C66C C67C C70C -6(3) . . . . ?
O28C C66C C67C C68C 39(3) . . . . ?
O28C C66C C67C C69C -78(3) . . . . ?
O28C C66C C67C C70C 164(2) . . . . ?
O29C C71C C72C C73C -48(3) . . . . ?
O29C C71C C72C C74C -165(2) . . . . ?
O29C C71C C72C C75C 77(3) . . . . ?
O30C C71C C72C C73C 125(2) . . . . ?
O30C C71C C72C C74C 8(3) . . . . ?
O30C C71C C72C C75C -110(2) . . . . ?
O31C C76C C77C C78C 77(2) . . . . ?
O31C C76C C77C C79C -162(2) . . . . ?
O31C C76C C77C C80C -46(3) . . . . ?
O32C C76C C77C C78C -87(3) . . . . ?
O32C C76C C77C C79C 34(3) . . . . ?
O32C C76C C77C C80C 150(2) . . . . ?
Ni1D O1D C1D N1D -14(3) . . . . ?
Ni1D O1D C1D C2D 167.8(14) . . . . ?
Ni1D O2D C6D N2D -174.1(6) . . . . ?
Ni1D O2D C6D C7D -11(3) . . . . ?
Ni1D O3D C11D O4D -6(4) . . . . ?
Ni1D O3D C11D C12D 174.1(12) . . . . ?
Ni1D O18D C39D O17D 146.9(18) 2_766 . . . ?
Ni1D O18D C39D C40D -31(3) 2_766 . . . ?
Ni1D O20D C41D O19D 2(4) 2_766 . . . ?
Ni1D O20D C41D C42D -172.4(13) 2_766 . . . ?
Ni2D N101 C101 C102 176.0(18) . . . . ?
Ni2D N101 C105 C104 176.2(17) . . . . ?
Ni2D O1D C1D N1D 179.7(8) . . . . ?
Ni2D O1D C1D C2D 2(3) . . . . ?
Ni2D O2D C6D N2D -24(2) . . . . ?
Ni2D O2D C6D C7D 138.5(16) . . . . ?
Ni2D O4D C11D O3D 2(3) . . . . ?
Ni2D O4D C11D C12D -177.5(13) . . . . ?
Ni2D O5D C13D O6D 10(4) . . . . ?
Ni2D O5D C13D C14D -177.5(13) . . . . ?
Ni3D O8D C15D N3D 14(3) . . . . ?
Ni3D O8D C15D C16D -172.1(16) . . . . ?
Ni3D O9D C20D N4D -176.1(6) . . . . ?
Ni3D O9D C20D C21D 10(3) . . . . ?
Ni3D O4D C11D O3D 143.6(18) . . . . ?
Ni3D O4D C11D C12D -36(3) . . . . ?
Ni3D O6D C13D O5D -7(4) . . . . ?
Ni3D O6D C13D C14D -179.1(13) . . . . ?
Ni3D O10D C25D O11D 8(4) . . . . ?
Ni3D O10D C25D C26D -170.7(12) . . . . ?
Ni4D N201 C201 C202 -177.9(15) . . . . ?
Ni4D N201 C205 C204 -178.1(18) . . . . ?
Ni4D O8D C15D N3D 169.7(9) . . . . ?
Ni4D O8D C15D C16D -17(3) . . . . ?
Ni4D O9D C20D N4D 37(2) . . . . ?
Ni4D O9D C20D C21D -137.0(16) . . . . ?
Ni4D O11D C25D O10D -6(3) . . . . ?
Ni4D O11D C25D C26D 172.6(13) . . . . ?
Ni4D O12D C27D O13D 3(4) . . . . ?
Ni4D O12D C27D C28D 176.2(13) . . . . ?
Ni5D O15D C29D N5D -21(3) . . . . ?
Ni5D O15D C29D C30D 161.5(15) . . . . ?
Ni5D O16D C34D N6D 173.2(7) . . . . ?
Ni5D O16D C34D C35D -4(3) . . . . ?
Ni5D O11D C25D O10D -143.3(19) . . . . ?
Ni5D O11D C25D C26D 35(3) . . . . ?
Ni5D O13D C27D O12D -9(4) . . . . ?
Ni5D O13D C27D C28D 178.0(13) . . . . ?
Ni5D O17D C39D O18D -8(4) . . . . ?
Ni5D O17D C39D C40D 169.5(13) . . . . ?
Ni6D N301 C301 C302 -178.8(19) . . . . ?
Ni6D N301 C305 C304 -178.7(18) . . . . ?
Ni6D O15D C29D N5D 176.5(8) . . . . ?
Ni6D O15D C29D C30D -1(3) . . . . ?
Ni6D O16D C34D N6D -41(3) . . . . ?
Ni6D O16D C34D C35D 141.3(17) . . . . ?
Ni6D O18D C39D O17D 3(3) . . . . ?
Ni6D O18D C39D C40D -174.2(13) . . . . ?
Ni6D O19D C41D O20D -2(4) . . . . ?
Ni6D O19D C41D C42D 172.6(13) . . . . ?
O1D C1D C2D C3D 179(2) . . . . ?
N1D C1D C2D C3D 1(3) . . . . ?
C1D N1D C5D Cl1D -178.4(14) . . . . ?
C1D N1D C5D C4D -6(3) . . . . ?
C1D C2D C3D C4D 2(4) . . . . ?
C2D C3D C4D C5D -7(4) . . . . ?
C3D C4D C5D Cl1D -179.1(19) . . . . ?
C3D C4D C5D N1D 9(4) . . . . ?
C5D N1D C1D O1D -177.4(16) . . . . ?
C5D N1D C1D C2D 1(3) . . . . ?
O2D C6D C7D C8D -166.5(19) . . . . ?
N2D C6D C7D C8D -5(3) . . . . ?
C6D N2D C10D Cl2D 175.0(13) . . . . ?
C6D N2D C10D C9D -17(4) . . . . ?
C6D C7D C8D C9D 0(4) . . . . ?
C7D C8D C9D C10D -2(4) . . . . ?
C8D C9D C10D Cl2D 179.3(18) . . . . ?
C8D C9D C10D N2D 11(4) . . . . ?
C10D N2D C6D O2D 175.5(16) . . . . ?
C10D N2D C6D C7D 13(3) . . . . ?
O8D C15D C16D C17D -176(2) . . . . ?
N3D C15D C16D C17D -3(4) . . . . ?
C15D N3D C19D Cl3D 179.8(16) . . . . ?
C15D N3D C19D C18D -14(4) . . . . ?
C15D C16D C17D C18D 3(4) . . . . ?
C16D C17D C18D C19D -7(4) . . . . ?
C17D C18D C19D Cl3D 180.0(18) . . . . ?
C17D C18D C19D N3D 13(4) . . . . ?
C19D N3D C15D O8D -179.5(18) . . . . ?
C19D N3D C15D C16D 7(3) . . . . ?
O9D C20D C21D C22D 173.2(19) . . . . ?
N4D C20D C21D C22D 0(3) . . . . ?
C20D N4D C24D Cl4D -178.0(13) . . . . ?
C20D N4D C24D C23D 9(4) . . . . ?
C20D C21D C22D C23D 1(4) . . . . ?
C21D C22D C23D C24D 3(4) . . . . ?
C22D C23D C24D Cl4D 179.1(17) . . . . ?
C22D C23D C24D N4D -8(4) . . . . ?
C24D N4D C20D O9D -178.2(16) . . . . ?
C24D N4D C20D C21D -5(3) . . . . ?
O15D C29D C30D C31D 178(2) . . . . ?
N5D C29D C30D C31D 1(3) . . . . ?
C29D N5D C33D Cl5D 176.9(14) . . . . ?
C29D N5D C33D C32D 13(3) . . . . ?
C29D C30D C31D C32D 0(4) . . . . ?
C30D C31D C32D C33D 5(4) . . . . ?
C31D C32D C33D Cl5D -175.2(18) . . . . ?
C31D C32D C33D N5D -11(4) . . . . ?
C33D N5D C29D O15D 175.9(17) . . . . ?
C33D N5D C29D C30D -7(3) . . . . ?
O16D C34D C35D C36D -177(2) . . . . ?
N6D C34D C35D C36D 6(3) . . . . ?
C34D N6D C38D Cl6D -179.6(14) . . . . ?
C34D N6D C38D C37D 1(3) . . . . ?
C34D C35D C36D C37D -10(4) . . . . ?
C35D C36D C37D C38D 9(4) . . . . ?
C36D C37D C38D Cl6D 176.3(17) . . . . ?
C36D C37D C38D N6D -5(4) . . . . ?
C38D N6D C34D O16D -179.5(16) . . . . ?
C38D N6D C34D C35D -2(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 2226 electrons were 
found in a volume of 9808Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
106[C2H3N], 1[], 1[] per Asymmetric Unit 
which account for 2332 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.476 -0.006 0.030 9771 2226 '106 MeCN'
2 0.480 0.072 0.785 18 0 ' '
3 0.478 0.074 0.323 9 0 ' '
4 0.801 0.089 0.065 7 -1 ' '
5 0.378 0.274 0.595 7 0 ' '
6 0.622 0.726 0.405 7 0 ' '
7 0.520 0.928 0.215 19 0 ' '
8 0.199 0.911 0.935 7 -1 ' '
9 0.522 0.926 0.677 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.729
_oxdiff_exptl_absorpt_empirical_full_min 0.577
_vrf_PLAT084_rrepw297            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The data are weak and the structure poorly defined, which results
in a poor fit to weak reflections.
;
_vrf_PLAT202_rrepw297            
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........        240 Check 
RESPONSE: In order to maintain a reasonable data-to-parameter ratio fot the 
low resolution data-set, it was decided to refine the pivalate carbon atoms 
isotropically in order to reduce the number of parameters.
;
_vrf_PLAT241_rrepw297            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       S301 Check 
RESPONSE: ...
;
_vrf_PLAT242_rrepw297            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C2A Check 
RESPONSE: Pivot atoms for the t-butyl moieties of the pivalate groups have 
a low Ueq compared to their neighbours as the neighbours are methyl groups
of the t-butyl moieties and have been modelled with large atomic 
displacement parameters, indicative of statistical disorder of these groups 
within the crystal.
;
_vrf_PLAT341_rrepw297            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03621 Ang.  
RESPONSE: There is a large amount of noise in the residual electron density 
map around the disordered pivalate moieties and low resolution of the data-set. 
This results in a low average precision for all C-C bonds. However, the 
validity of the model is not impinged by this low precision.
;
_vrf_PLAT934_rrepw297            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         14 Check 
RESPONSE: There appears to be a discrepancy between the PLATON calculation 
and SHELX calculation for these outlier reflections. Reflections have been 
omitted where SHELX reports the error greater than 10 esd.
;
_vrf_THETM01_rrepw297            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the sample are very weakly diffracting. The data were 
truncated to the observable limit of 1.24A. 
;
####################################################################### 
# 
# 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_tb0104_c3_col1_
_audit_block_doi                 10.5517/ccdc.csd.cc2fxq58
_database_code_depnum_ccdc_archive 'CCDC 2261920'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-h8jrr 2023
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C228 H258 Cl12 N24 Ni12 O42, 6(C80 H144 Cr7 F8 Ni O32)'
_chemical_formula_sum            'C708 H1122 Cl12 Cr42 F48 N24 Ni18 O234'
_chemical_formula_weight         18292.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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'
Cl Cl 0.1253 0.1495 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2756 0.5908 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2866 1.0558 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   43.4575(4)
_cell_length_b                   19.0687(3)
_cell_length_c                   68.7276(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.4880(10)
_cell_angle_gamma                90
_cell_volume                     56933.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49703
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      18.6090
_cell_measurement_theta_min      1.4790
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.100a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             19116
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1380
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            385404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.598
_diffrn_reflns_theta_max         18.598
_diffrn_reflns_theta_min         1.483
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 180.00   0.20    0.20   0.00   0.00   0.00    --   900
  2  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00   0.00  850
  3  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 120.00  850
  4  ω   -145.00  25.00   0.20    0.20    --   30.00   0.00 240.00  850
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0052718000
_diffrn_orient_matrix_UB_12      -0.0288971000
_diffrn_orient_matrix_UB_13      -0.0051062000
_diffrn_orient_matrix_UB_21      0.0149480000
_diffrn_orient_matrix_UB_22      -0.0094984000
_diffrn_orient_matrix_UB_23      -0.0018072000
_diffrn_orient_matrix_UB_31      0.0005035000
_diffrn_orient_matrix_UB_32      -0.0194855000
_diffrn_orient_matrix_UB_33      0.0084386000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29616
_reflns_number_total             47320
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     18.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4861
_refine_ls_number_reflns         47320
_refine_ls_number_restraints     29321
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1096
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3228
_refine_ls_wR_factor_ref         0.3495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{Cr1A, Ni1A}
{Cr2A, Ni2A}
{Cr3A, Ni3A}
{Cr4A, Ni4A}
{Cr5A, Ni5A}
{Cr6A, Ni6A}
{Cr7A, Ni7A}
{Cr8A, Ni8A}
{Cr1B, Ni1B}
{Cr2B, Ni2B}
{Cr3B, Ni3B}
{Cr4B, Ni4B}
{Cr5B, Ni5B}
{Cr6B, Ni6B}
{Cr7B, Ni7B}
{Cr8B, Ni8B}
{Cr1C, Ni1C}
{Cr2C, Ni2C}
{Cr3C, Ni3C}
{Cr4C, Ni4C}
{Cr5C, Ni5C}
{Cr6C, Ni6C}
{Cr7C, Ni7C}
{Cr8C, Ni8C}
3. Restrained distances
 C6D-C9D \\sim C7D-C10D \\sim C11D-C14D \\sim C12D-C15D \\sim C22D-C25D \\sim
C23D-C26D \\sim C27D-
 C30D \\sim C28D-C31D \\sim C39D-C42D \\sim C40D-C43D \\sim C44D-C47D \\sim
C45D-C48D
 with sigma of 0.02
 C7D-N1D \\sim N1D-C9D \\sim C14D-N2D \\sim N2D-C12D \\sim C25D-N3D \\sim
N3D-C23D \\sim C30D-N4D ~
 N4D-C28D \\sim C42D-N5D \\sim N5D-C40D \\sim C47D-N6D \\sim N6D-C45D
 with sigma of 0.02
 C6D-C10D \\sim C6D-C8D \\sim C9D-C7D \\sim C8D-C10D \\sim C11D-C15D \\sim
C11D-C13D \\sim C14D-C12D ~
 C13D-C15D \\sim C22D-C26D \\sim C22D-C24D \\sim C25D-C23D \\sim C24D-C26D
\\sim C27D-C31D \\sim C27D-
 C29D \\sim C30D-C28D \\sim C29D-C31D \\sim C39D-C43D \\sim C39D-C41D \\sim
C42D-C40D \\sim C41D-C43D ~
 C44D-C48D \\sim C44D-C46D \\sim C47D-C45D \\sim C46D-C48D
 with sigma of 0.02
4. Restrained planarity
 C96A, C97A, CX2A, C99A, CX1A
 with sigma of 0.1
 C96B, C97B, CX2B, C99B, CX1B
 with sigma of 0.1
 C96C, C97C, CX2C, C99C, CX1C
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(Cr1A) = Uanis(Ni1A)
Uanis(Cr2A) = Uanis(Ni2A)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Cr7A) = Uanis(Ni7A)
Uanis(Cr8A) = Uanis(Ni8A)
Uanis(Cr1B) = Uanis(Ni1B)
Uanis(Cr2B) = Uanis(Ni2B)
Uanis(Cr3B) = Uanis(Ni3B)
Uanis(Cr4B) = Uanis(Ni4B)
Uanis(Cr5B) = Uanis(Ni5B)
Uanis(Cr6B) = Uanis(Ni6B)
Uanis(Cr7B) = Uanis(Ni7B)
Uanis(Cr8B) = Uanis(Ni8B)
Uanis(Cr1C) = Uanis(Ni1C)
Uanis(Cr2C) = Uanis(Ni2C)
Uanis(Cr3C) = Uanis(Ni3C)
Uanis(Cr4C) = Uanis(Ni4C)
Uanis(Cr5C) = Uanis(Ni5C)
Uanis(Cr6C) = Uanis(Ni6C)
Uanis(Cr7C) = Uanis(Ni7C)
Uanis(Cr8C) = Uanis(Ni8C)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{Cl1D, O3D, N1D, C6D, C7D, C8D, C9D, C10D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl2D, O4D, N2D, C11D, C12D, C13D, C14D, C15D}
{Cl1D, O3D, N1D, C6D, C7D, C8D, C9D, C10D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4D, O13D, N4D, C27D, C28D, C29D, C30D, C31D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C11A, C12A, C13A, C14A, C15A}
{Cl1D, O3D, N1D, C6D, C7D, C8D, C9D, C10D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl3D, O12D, N3D, C22D, C23D, C24D, C25D, C26D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1D, O2D, C1D, C2D, C3D, C4D, C5D}
{Cl1D, O3D, N1D, C6D, C7D, C8D, C9D, C10D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5D, O19D, N5D, C39D, C40D, C41D, C42D, C43D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C41A, C42A, C43A, C44A, C45A}
{Cl1D, O3D, N1D, C6D, C7D, C8D, C9D, C10D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl6D, O20D, N6D, C44D, C45D, C46D, C47D, C48D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5C, O6C, C11C, C12C, C13C, C14C, C15C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15D, O16D, C32D, C33D, C34D, C35D, C36D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C26A, C27A, C28A, C29A, C30A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C6A, C7A, C8A, C9A, C10A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21B, O22B, C51B, C52B, C53B, C54B, C55B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C16A, C17A, C18A, C19A, C20A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C71A, C72A, C73A, C74A, C75A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C21A, C22A, C23A, C24A, C25A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23A, O24A, C56A, C57A, C58A, C59A, C60A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C31A, C32A, C33A, C34A, C35A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29C, O30C, C71C, C72C, C73C, C74C, C75C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C36A, C37A, C38A, C39A, C40A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1C, O2C, C1C, C2C, C3C, C4C, C5C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C46A, C47A, C48A, C49A, C50A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3B, O4B, C6B, C7B, C8B, C9B, C10B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C51A, C52A, C53A, C54A, C55A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17C, O18C, C41C, C42C, C43C, C44C, C45C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C61A, C62A, C63A, C64A, C65A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21C, O22C, C51C, C52C, C53C, C54C, C55C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27A, O28A, C66A, C67A, C68A, C69A, C70A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15B, O16B, C36B, C37B, C38B, C39B, C40B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C76A, C77A, C78A, C79A, C80A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9C, O10C, C21C, C22C, C23C, C24C, C25C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, O2B, C1B, C2B, C3B, C4B, C5B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13C, O14C, C31C, C32C, C33C, C34C, C35C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5B, O6B, C11B, C12B, C13B, C14B, C15B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27B, O28B, C66B, C67B, C68B, C69B, C70B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7B, O8B, C16B, C17B, C18B, C19B, C20B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25C, O26C, C61C, C62C, C63C, C64C, C65C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11B, O12B, C26B, C27B, C28B, C29B, C30B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31C, O32C, C76C, C77C, C78C, C79C, C80C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13B, O14B, C31B, C32B, C33B, C34B, C35B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7C, O8C, C16C, C17C, C18C, C19C, C20C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17B, O18B, C41B, C42B, C43B, C44B, C45B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11C, O12C, C26C, C27C, C28C, C29C, C30C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19B, O20B, C46B, C47B, C48B, C49B, C50B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15C, O16C, C36C, C37C, C38C, C39C, C40C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23B, O24B, C56B, C57B, C58B, C59B, C60B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19C, O20C, C46C, C47C, C48C, C49C, C50C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25B, O26B, C61B, C62B, C63B, C64B, C65B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23C, O24C, C56C, C57C, C58C, C59C, C60C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29B, O30B, C71B, C72B, C73B, C74B, C75B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27C, O28C, C66C, C67C, C68C, C69C, C70C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31B, O32B, C76B, C77B, C78B, C79B, C80B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9B, O10B, C21B, C22B, C23B, C24B, C25B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3C, O4C, C6C, C7C, C8C, C9C, C10C}
8. Others
 Fixed Sof: Cr1A(0.875) Cr2A(0.875) Cr3A(0.875) Cr4A(0.875) Cr5A(0.875)
 Cr6A(0.875) Cr7A(0.875) Cr8A(0.875) Cr1B(0.875) Cr2B(0.875) Cr3B(0.875)
 Cr4B(0.875) Cr5B(0.875) Cr6B(0.875) Cr7B(0.875) Cr8B(0.875) Cr1C(0.875)
 Cr2C(0.875) Cr3C(0.875) Cr4C(0.875) Cr5C(0.875) Cr6C(0.875) Cr7C(0.875)
 Cr8C(0.875) Ni1A(0.125) Ni2A(0.125) Ni3A(0.125) Ni4A(0.125) Ni5A(0.125)
 Ni6A(0.125) Ni7A(0.125) Ni8A(0.125) Ni1B(0.125) Ni2B(0.125) Ni3B(0.125)
 Ni4B(0.125) Ni5B(0.125) Ni6B(0.125) Ni7B(0.125) Ni8B(0.125) Ni1C(0.125)
 Ni2C(0.125) Ni3C(0.125) Ni4C(0.125) Ni5C(0.125) Ni6C(0.125) Ni7C(0.125)
 Ni8C(0.125)
9.a Free rotating group:
 O9D(H9DA,H9DB), O14D(H14A,H14B), O21D(H21A,H21B)
9.b Secondary CH2 refined with riding coordinates:
 C92A(H92A,H92B), N2A(H2AA,H2AB), C93A(H93A,H93B), C94A(H94A,H94B), C95A(H95A,
 H95B), C96A(H96A,H96B), C92B(H92C,H92D), N2B(H2BA,H2BB), C93B(H93C,H93D),
 C94B(H94C,H94D), C95B(H95C,H95D), C96B(H96C,H96D), C92C(H92E,H92F), N2C(H2CA,
 H2CB), C93C(H93E,H93F), C94C(H94E,H94F), C95C(H95E,H95F), C96C(H96E,H96F)
9.c Me refined with riding coordinates:
 C17D(H17A,H17B,H17C), C19D(H19A,H19B,H19C), C21D(H21C,H21D,H21E), C38D(H38A,
 H38B,H38C), C3D(H3DA,H3DB,H3DC), C4D(H4DA,H4DB,H4DC), C5D(H5DA,H5DB,H5DC),
 C34D(H34A,H34B,H34C), C35D(H35A,H35B,H35C), C36D(H36A,H36B,H36C), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C13A(H13A,H13B,H13C), C14A(H14C,
 H14E,H14F), C15A(H15A,H15B,H15C), C18A(H18A,H18B,H18C), C19A(H19D,H19E,H19F),
 C20A(H20A,H20B,H20C), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C25A(H25A,
 H25B,H25C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C33A(H33A,H33B,H33C), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C38A(H38D,
 H38E,H38F), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C43A(H43A,H43B,H43C),
 C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C48A(H48A,H48B,H48C), C49A(H49A,
 H49B,H49C), C50A(H50A,H50B,H50C), C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C),
 C55A(H55A,H55B,H55C), C58A(H58A,H58B,H58C), C59A(H59A,H59B,H59C), C60A(H60A,
 H60B,H60C), C63A(H63A,H63B,H63C), C64A(H64A,H64B,H64C), C65A(H65A,H65B,H65C),
 C68A(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C73A(H73A,
 H73B,H73C), C74A(H74A,H74B,H74C), C75A(H75A,H75B,H75C), C78A(H78A,H78B,H78C),
 C79A(H79A,H79B,H79C), C80A(H80A,H80B,H80C), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,
 H4BC), C5B(H5BA,H5BB,H5BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C10B(H10D,H10E,H10F), C13B(H13E,H13F,H13G), C14B(H14G,H14H,H14I), C15B(H15D,
 H15E,H15F), C18B(H18D,H18E,H18F), C19B(H19G,H19H,H19I), C20B(H20D,H20E,H20F),
 C23B(H23E,H23F,H23G), C24B(H24E,H24F,H24G), C25B(H25E,H25F,H25G), C28B(H28E,
 H28F,H28G), C29B(H29E,H29F,H29G), C30B(H30E,H30F,H30G), C33B(H33D,H33E,H33F),
 C34B(H34G,H34H,H34I), C35B(H35G,H35H,H35I), C38B(H38G,H38H,H38I), C39B(H39D,
 H39E,H39F), C40B(H40E,H40F,H40G), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F),
 C45B(H45E,H45F,H45G), C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C50B(H50D,
 H50E,H50F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F),
 C58B(H58D,H58E,H58F), C59B(H59D,H59E,H59F), C60B(H60D,H60E,H60F), C63B(H63D,
 H63E,H63F), C64B(H64D,H64E,H64F), C65B(H65D,H65E,H65F), C68B(H68D,H68E,H68F),
 C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F), C73B(H73D,H73E,H73F), C74B(H74D,
 H74E,H74F), C75B(H75D,H75E,H75F), C78B(H78D,H78E,H78F), C79B(H79D,H79E,H79F),
 C80B(H80D,H80E,H80F), C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,
 H5CC), C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I),
 C13C(H13H,H13I,H13J), C14C(H14J,H14K,H14L), C15C(H15G,H15H,H15I), C18C(H18G,
 H18H,H18I), C19C(H19J,H19K,H19L), C20C(H20G,H20H,H20I), C23C(H23H,H23I,H23J),
 C24C(H24H,H24I,H24J), C25C(H25H,H25I,H25J), C28C(H28H,H28I,H28J), C29C(H29H,
 H29I,H29J), C30C(H30H,H30I,H30J), C33C(H33G,H33H,H33I), C34C(H34J,H34K,H34L),
 C35C(H35J,H35K,H35L), C38C(H38J,H38K,H38L), C39C(H39G,H39H,H39I), C40C(H40H,
 H40I,H40J), C43C(H43G,H43H,H43I), C44C(H44G,H44H,H44I), C45C(H45H,H45I,H45J),
 C48C(H48G,H48H,H48I), C49C(H49G,H49H,H49I), C50C(H50G,H50H,H50I), C53C(H53G,
 H53H,H53I), C54C(H54G,H54H,H54I), C55C(H55G,H55H,H55I), C58C(H58G,H58H,H58I),
 C59C(H59G,H59H,H59I), C60C(H60G,H60H,H60I), C63C(H63G,H63H,H63I), C64C(H64G,
 H64H,H64I), C65C(H65G,H65H,H65I), C68C(H68G,H68H,H68I), C69C(H69G,H69H,H69I),
 C70C(H70G,H70H,H70I), C73C(H73G,H73H,H73I), C74C(H74G,H74H,H74I), C75C(H75G,
 H75H,H75I), C78C(H78G,H78H,H78I), C79C(H79G,H79H,H79I), C80C(H80G,H80H,H80I)
9.d Aromatic/amide H refined with riding coordinates:
 C7D(H7D), C8D(H8D), C9D(H9D), C12D(H12D), C13D(H13D), C14D(H14D), C23D(H23D),
 C24D(H24D), C25D(H25D), C28D(H28D), C29D(H29D), C30D(H30D), C40D(H40D),
 C41D(H41D), C42D(H42D), C45D(H45D), C46D(H46D), C47D(H47D), C81A(H81A),
 C82A(H82A), C84A(H84A), C85A(H85A), C87A(H87A), C88A(H88A), C90A(H90A),
 C91A(H91A), C98A(H98A), C99A(H99A), CX0A(HX0A), CX1A(HX1A), CX2A(HX2A),
 C81B(H81B), C82B(H82B), C84B(H84B), C85B(H85B), C87B(H87B), C88B(H88B),
 C90B(H90B), C91B(H91B), C98B(H98B), C99B(H99B), CX0B(HX0B), CX1B(HX1B),
 CX2B(HX2B), C81C(H81C), C82C(H82C), C84C(H84C), C85C(H85C), C87C(H87C),
 C88C(H88C), C90C(H90C), C91C(H91C), C98C(H98C), C99C(H99C), CX0C(HX0C),
 CX1C(HX1C), CX2C(HX2C)
9.e Fitted hexagon refined as free rotating group:
 C97A(C98A,C99A,CX0A,CX1A,CX2A), C97B(C98B,C99B,CX0B,CX1B,CX2B), C97C(C98C,
 C99C,CX0C,CX1C,CX2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1D Ni 0.38119(3) 0.47919(10) 0.50909(2) 0.1223(6) Uani 1 1 d . U . . .
Ni2D Ni 0.39016(3) 0.48928(12) 0.55313(2) 0.1488(8) Uani 1 1 d . U . . .
Ni3D Ni 0.45582(3) 0.52706(12) 0.56804(2) 0.1508(8) Uani 1 1 d . U . . .
Ni4D Ni 0.51981(3) 0.54609(12) 0.58686(2) 0.1457(7) Uani 1 1 d . U . . .
Ni5D Ni 0.57443(3) 0.51873(10) 0.56018(2) 0.1272(6) Uani 1 1 d . U . . .
Ni6D Ni 0.63137(3) 0.51077(9) 0.53526(2) 0.1142(5) Uani 1 1 d . U . . .
O5D O 0.41829(17) 0.5386(5) 0.51212(11) 0.123(2) Uani 1 1 d . U . . .
O6D O 0.42762(15) 0.5466(5) 0.54407(12) 0.152(3) Uani 1 1 d . U . . .
O9D O 0.42491(19) 0.4462(6) 0.56962(13) 0.166(3) Uani 1 1 d G . . . .
H9DA H 0.423419 0.456648 0.581577 0.249 Uiso 1 1 d G U . . .
H9DB H 0.422303 0.402357 0.568128 0.249 Uiso 1 1 d G U . . .
O7D O 0.38176(18) 0.5595(7) 0.57410(13) 0.173(4) Uani 1 1 d . U . . .
O8D O 0.43005(18) 0.5897(6) 0.58467(11) 0.165(3) Uani 1 1 d . U . . .
O10D O 0.48224(18) 0.4685(5) 0.55104(10) 0.144(3) Uani 1 1 d . U . . .
O11D O 0.53168(17) 0.4848(5) 0.56390(11) 0.141(3) Uani 1 1 d . U . . .
O14D O 0.55786(17) 0.6012(6) 0.57650(11) 0.141(3) Uani 1 1 d G . . . .
H14A H 0.566809 0.593580 0.587454 0.211 Uiso 1 1 d G U . . .
H14B H 0.547611 0.639057 0.577062 0.211 Uiso 1 1 d G U . . .
O17D O 0.56048(14) 0.5680(4) 0.53567(10) 0.117(2) Uani 1 1 d . U . . .
O18D O 0.60027(17) 0.5582(5) 0.51609(9) 0.128(2) Uani 1 1 d . U . . .
O21D O 0.6380(2) 0.4478(4) 0.51054(10) 0.125(2) Uani 1 1 d G . . . .
H21A H 0.632151 0.410642 0.516177 0.187 Uiso 1 1 d G U . . .
H21B H 0.641284 0.438917 0.498628 0.187 Uiso 1 1 d G U . . .
C16D C 0.4351(3) 0.5576(8) 0.5258(2) 0.137(4) Uani 1 1 d . U . . .
C17D C 0.4642(3) 0.6011(8) 0.52224(17) 0.153(5) Uani 1 1 d . U . . .
H17A H 0.474703 0.611416 0.534704 0.229 Uiso 1 1 calc R U . . .
H17B H 0.478045 0.574494 0.513955 0.229 Uiso 1 1 calc R U . . .
H17C H 0.458430 0.645119 0.515757 0.229 Uiso 1 1 calc R U . . .
C18D C 0.4004(4) 0.5925(11) 0.5846(2) 0.188(6) Uani 1 1 d . U . . .
C19D C 0.3881(3) 0.6362(13) 0.6031(3) 0.261(11) Uani 1 1 d . U . . .
H19A H 0.405552 0.659119 0.609807 0.392 Uiso 1 1 calc R U . . .
H19B H 0.373361 0.671825 0.598521 0.392 Uiso 1 1 calc R U . . .
H19C H 0.378050 0.604128 0.612038 0.392 Uiso 1 1 calc R U . . .
C20D C 0.5117(3) 0.4635(9) 0.55032(19) 0.151(5) Uani 1 1 d . U . . .
C21D C 0.5213(3) 0.4211(9) 0.53204(18) 0.173(6) Uani 1 1 d . U . . .
H21C H 0.543819 0.417989 0.531809 0.260 Uiso 1 1 calc R U . . .
H21D H 0.512579 0.373761 0.532597 0.260 Uiso 1 1 calc R U . . .
H21E H 0.513626 0.444823 0.520244 0.260 Uiso 1 1 calc R U . . .
C37D C 0.5719(3) 0.5752(7) 0.51919(17) 0.121(4) Uani 1 1 d . U . . .
C38D C 0.5525(3) 0.6084(8) 0.50358(17) 0.154(5) Uani 1 1 d . U . . .
H38A H 0.564113 0.610775 0.491564 0.231 Uiso 1 1 calc R U . . .
H38B H 0.533847 0.580383 0.501318 0.231 Uiso 1 1 calc R U . . .
H38C H 0.546801 0.655852 0.507590 0.231 Uiso 1 1 calc R U . . .
Cl1D Cl 0.4380(3) 0.2401(6) 0.57517(16) 0.452(8) Uani 1 1 d D U . . .
O3D O 0.39799(18) 0.4200(5) 0.53123(11) 0.137(3) Uani 1 1 d D U . . .
N1D N 0.4173(3) 0.3314(7) 0.54969(16) 0.182(5) Uani 1 1 d D U . . .
C6D C 0.4022(3) 0.3513(6) 0.53351(19) 0.143(4) Uani 1 1 d D U . . .
C7D C 0.3923(3) 0.3012(8) 0.51983(15) 0.160(5) Uani 1 1 d D U . . .
H7D H 0.383742 0.315093 0.507578 0.193 Uiso 1 1 calc R U . . .
C8D C 0.3952(5) 0.2348(8) 0.5243(3) 0.243(8) Uani 1 1 d D U . . .
H8D H 0.387209 0.201003 0.515347 0.292 Uiso 1 1 calc R U . . .
C9D C 0.4090(7) 0.2117(7) 0.5412(3) 0.301(10) Uani 1 1 d D U . . .
H9D H 0.409407 0.163426 0.544574 0.362 Uiso 1 1 calc R U . . .
C10D C 0.4224(6) 0.2617(9) 0.5531(3) 0.268(9) Uani 1 1 d D U . . .
Cl2D Cl 0.27479(11) 0.6256(3) 0.49616(6) 0.202(2) Uani 1 1 d D U . . .
O4D O 0.36270(14) 0.5229(5) 0.53179(9) 0.145(3) Uani 1 1 d D U . . .
N2D N 0.32115(19) 0.5732(5) 0.51680(12) 0.127(3) Uani 1 1 d D U . . .
C11D C 0.3350(2) 0.5558(7) 0.53324(15) 0.138(4) Uani 1 1 d D U . . .
C12D C 0.3214(2) 0.5698(8) 0.55158(13) 0.170(5) Uani 1 1 d D U . . .
H12D H 0.332132 0.558564 0.563396 0.204 Uiso 1 1 calc R U . . .
C13D C 0.2942(3) 0.5982(9) 0.55182(16) 0.180(6) Uani 1 1 d D U . . .
H13D H 0.285263 0.607889 0.563986 0.216 Uiso 1 1 calc R U . . .
C14D C 0.2779(2) 0.6146(9) 0.53479(17) 0.176(5) Uani 1 1 d D U . . .
H14D H 0.257589 0.632781 0.535112 0.212 Uiso 1 1 calc R U . . .
C15D C 0.2921(3) 0.6039(8) 0.51765(14) 0.161(5) Uani 1 1 d D U . . .
Cl3D Cl 0.38920(17) 0.4021(8) 0.62406(12) 0.464(9) Uani 1 1 d D U . . .
O12D O 0.47913(13) 0.5030(5) 0.59098(9) 0.135(3) Uani 1 1 d D U . . .
N3D N 0.4401(2) 0.4465(9) 0.60714(13) 0.197(5) Uani 1 1 d D U . . .
C22D C 0.4680(3) 0.4734(10) 0.60781(14) 0.183(5) Uani 1 1 d D U . . .
C23D C 0.4859(3) 0.4718(11) 0.62569(16) 0.216(7) Uani 1 1 d D U . . .
H23D H 0.507430 0.479888 0.625788 0.259 Uiso 1 1 calc R U . . .
C24D C 0.4716(4) 0.4588(16) 0.64184(18) 0.303(10) Uani 1 1 d D U . . .
H24D H 0.481587 0.469526 0.653929 0.364 Uiso 1 1 calc R U . . .
C25D C 0.4426(4) 0.4303(17) 0.64187(17) 0.311(10) Uani 1 1 d D U . . .
H25D H 0.433811 0.414613 0.653603 0.373 Uiso 1 1 calc R U . . .
C26D C 0.4268(3) 0.4252(17) 0.6244(2) 0.302(9) Uani 1 1 d D U . . .
Cl4D Cl 0.55675(14) 0.8039(4) 0.56282(17) 0.355(5) Uani 1 1 d D U . . .
O13D O 0.49072(17) 0.6008(5) 0.56898(11) 0.145(3) Uani 1 1 d D U . . .
N4D N 0.5180(2) 0.6991(6) 0.56542(17) 0.156(4) Uani 1 1 d D U . . .
C27D C 0.4905(3) 0.6698(6) 0.56521(19) 0.149(4) Uani 1 1 d D U . . .
C28D C 0.4636(2) 0.7102(8) 0.5611(2) 0.177(5) Uani 1 1 d D U . . .
H28D H 0.444083 0.688528 0.559334 0.213 Uiso 1 1 calc R U . . .
C29D C 0.4667(3) 0.7778(8) 0.5599(4) 0.228(8) Uani 1 1 d D U . . .
H29D H 0.448602 0.805483 0.558329 0.274 Uiso 1 1 calc R U . . .
C30D C 0.4946(3) 0.8114(6) 0.5608(4) 0.240(8) Uani 1 1 d D U . . .
H30D H 0.495990 0.861039 0.559863 0.288 Uiso 1 1 calc R U . . .
C31D C 0.5204(3) 0.7711(8) 0.5631(3) 0.206(7) Uani 1 1 d D U . . .
Cl5D Cl 0.60954(10) 0.7000(3) 0.61884(6) 0.211(2) Uani 1 1 d D U . . .
O19D O 0.61589(14) 0.5571(5) 0.55857(8) 0.133(3) Uani 1 1 d D U . . .
N5D N 0.61531(17) 0.6272(6) 0.58625(12) 0.136(3) Uani 1 1 d D U . . .
C39D C 0.6312(2) 0.5967(6) 0.57253(14) 0.127(4) Uani 1 1 d D U . . .
C40D C 0.6642(2) 0.6050(7) 0.57245(15) 0.133(4) Uani 1 1 d D U . . .
H40D H 0.675688 0.586516 0.562069 0.159 Uiso 1 1 calc R U . . .
C41D C 0.6781(2) 0.6382(8) 0.58681(18) 0.153(5) Uani 1 1 d D U . . .
H41D H 0.699809 0.642972 0.586746 0.184 Uiso 1 1 calc R U . . .
C42D C 0.6624(3) 0.6660(8) 0.60187(17) 0.169(5) Uani 1 1 d D U . . .
H42D H 0.672958 0.688410 0.612438 0.203 Uiso 1 1 calc R U . . .
C43D C 0.6310(3) 0.6609(8) 0.60133(17) 0.164(5) Uani 1 1 d D U . . .
Cl6D Cl 0.61288(12) 0.2534(3) 0.50003(8) 0.223(2) Uani 1 1 d D U . . .
O20D O 0.59673(16) 0.4477(5) 0.54377(11) 0.127(2) Uani 1 1 d D U . . .
N6D N 0.6055(2) 0.3518(6) 0.52580(13) 0.142(3) Uani 1 1 d D U . . .
C44D C 0.5950(3) 0.3787(6) 0.54197(16) 0.127(4) Uani 1 1 d D U . . .
C45D C 0.5797(3) 0.3357(7) 0.55559(14) 0.147(4) Uani 1 1 d D U . . .
H45D H 0.572528 0.354948 0.567396 0.176 Uiso 1 1 calc R U . . .
C46D C 0.5758(4) 0.2705(7) 0.5517(2) 0.181(6) Uani 1 1 d D U . . .
H46D H 0.565626 0.241877 0.560816 0.217 Uiso 1 1 calc R U . . .
C47D C 0.5857(4) 0.2401(6) 0.5346(2) 0.188(6) Uani 1 1 d D U . . .
H47D H 0.581900 0.191975 0.531869 0.226 Uiso 1 1 calc R U . . .
C48D C 0.6011(4) 0.2817(7) 0.52201(18) 0.178(6) Uani 1 1 d D U . . .
O1D O 0.33490(15) 0.4235(4) 0.47233(10) 0.119(2) Uani 1 1 d D U . . .
O2D O 0.34336(16) 0.4176(4) 0.50464(10) 0.121(2) Uani 1 1 d D U . . .
C1D C 0.3297(2) 0.4011(6) 0.48922(16) 0.113(3) Uani 1 1 d D U . . .
C2D C 0.3002(3) 0.3584(7) 0.49040(19) 0.155(4) Uani 1 1 d D U . . .
C3D C 0.2992(5) 0.3116(10) 0.5070(2) 0.255(9) Uani 1 1 d D U . . .
H3DA H 0.302506 0.338638 0.519002 0.383 Uiso 1 1 calc R U . . .
H3DB H 0.279082 0.288519 0.507233 0.383 Uiso 1 1 calc R U . . .
H3DC H 0.315399 0.276145 0.505979 0.383 Uiso 1 1 calc R U . . .
C4D C 0.2952(4) 0.3189(11) 0.4721(2) 0.257(10) Uani 1 1 d D U . . .
H4DA H 0.295958 0.351243 0.461035 0.385 Uiso 1 1 calc R U . . .
H4DB H 0.311418 0.283447 0.470926 0.385 Uiso 1 1 calc R U . . .
H4DC H 0.275101 0.295822 0.472180 0.385 Uiso 1 1 calc R U . . .
C5D C 0.2745(3) 0.4103(10) 0.4918(4) 0.311(12) Uani 1 1 d D U . . .
H5DA H 0.274913 0.442228 0.480654 0.467 Uiso 1 1 calc R U . . .
H5DB H 0.254797 0.385404 0.491811 0.467 Uiso 1 1 calc R U . . .
H5DC H 0.277096 0.437169 0.503892 0.467 Uiso 1 1 calc R U . . .
O15D O 0.54724(19) 0.4866(6) 0.60392(10) 0.158(3) Uani 1 1 d D U . . .
O16D O 0.58731(17) 0.4689(5) 0.58489(11) 0.146(3) Uani 1 1 d D U . . .
C32D C 0.5732(3) 0.4621(8) 0.60067(16) 0.165(5) Uani 1 1 d D U . . .
C33D C 0.5916(3) 0.4303(9) 0.61741(18) 0.191(6) Uani 1 1 d D U . . .
C34D C 0.6193(5) 0.4754(14) 0.6230(3) 0.347(14) Uani 1 1 d D U . . .
H34A H 0.612298 0.522230 0.626777 0.521 Uiso 1 1 calc R U . . .
H34B H 0.630551 0.453740 0.634003 0.521 Uiso 1 1 calc R U . . .
H34C H 0.632852 0.479264 0.611906 0.521 Uiso 1 1 calc R U . . .
C35D C 0.6033(5) 0.3612(9) 0.6120(3) 0.286(11) Uani 1 1 d D U . . .
H35A H 0.615807 0.365666 0.600367 0.429 Uiso 1 1 calc R U . . .
H35B H 0.615939 0.342059 0.622714 0.429 Uiso 1 1 calc R U . . .
H35C H 0.585960 0.329555 0.609142 0.429 Uiso 1 1 calc R U . . .
C36D C 0.5728(5) 0.4229(14) 0.6349(2) 0.321(13) Uani 1 1 d D U . . .
H36A H 0.564860 0.468972 0.638587 0.482 Uiso 1 1 calc R U . . .
H36B H 0.555511 0.391185 0.631993 0.482 Uiso 1 1 calc R U . . .
H36C H 0.585490 0.403689 0.645564 0.482 Uiso 1 1 calc R U . . .
Cr1A Cr 0.13028(6) 0.11574(15) 0.61393(4) 0.1674(9) Uani 0.875 1 d . U P . .
Cr2A Cr 0.11062(6) 0.21918(16) 0.57640(4) 0.1773(10) Uani 0.875 1 d . U P . .
Cr3A Cr 0.11870(5) 0.38875(16) 0.56536(3) 0.1622(9) Uani 0.875 1 d . U P . .
Cr4A Cr 0.15678(5) 0.52654(13) 0.58537(3) 0.1406(8) Uani 0.875 1 d . U P . .
Cr5A Cr 0.18945(4) 0.55459(11) 0.62961(3) 0.1197(6) Uani 0.875 1 d . U P . .
Cr6A Cr 0.21821(3) 0.44905(10) 0.66543(2) 0.1007(5) Uani 0.875 1 d . U P . .
Cr7A Cr 0.22019(4) 0.27287(12) 0.67138(3) 0.1291(7) Uani 0.875 1 d . U P . .
Cr8A Cr 0.17518(6) 0.13830(12) 0.65506(3) 0.1515(8) Uani 0.875 1 d . U P . .
Cr1B Cr 0.41634(5) 0.64371(14) 0.73205(4) 0.1607(9) Uani 0.875 1 d . U P . .
Cr2B Cr 0.38418(7) 0.79673(18) 0.72219(5) 0.2035(12) Uani 0.875 1 d . U P . .
Cr3B Cr 0.41082(11) 0.96481(18) 0.72496(7) 0.2529(18) Uani 0.875 1 d . U P . .
Cr4B Cr 0.47919(11) 1.04230(18) 0.73239(8) 0.2645(19) Uani 0.875 1 d . U P . .
Cr5B Cr 0.55246(10) 0.98479(18) 0.73218(7) 0.268(2) Uani 0.875 1 d . U P . .
Cr6B Cr 0.58592(7) 0.82598(17) 0.73345(5) 0.2066(13) Uani 0.875 1 d . U P . .
Cr7B Cr 0.56033(4) 0.66113(13) 0.74057(3) 0.1414(8) Uani 0.875 1 d . U P . .
Cr8B Cr 0.48947(5) 0.58742(12) 0.73889(3) 0.1401(7) Uani 0.875 1 d . U P . .
Cr1C Cr 0.71945(5) -0.02026(13) 0.61398(3) 0.1475(8) Uani 0.875 1 d . U P . .
Cr2C Cr 0.73171(6) -0.01406(14) 0.56587(4) 0.1606(9) Uani 0.875 1 d . U P . .
Cr3C Cr 0.77637(5) 0.08305(14) 0.53662(3) 0.1511(8) Uani 0.875 1 d . U P . .
Cr4C Cr 0.84186(5) 0.17442(15) 0.54492(3) 0.1414(8) Uani 0.875 1 d . U P . .
Cr5C Cr 0.87636(4) 0.23945(13) 0.58563(3) 0.1336(7) Uani 0.875 1 d . U P . .
Cr6C Cr 0.85772(5) 0.25154(15) 0.63315(3) 0.1540(9) Uani 0.875 1 d . U P . .
Cr7C Cr 0.81064(5) 0.16378(16) 0.66251(3) 0.1596(9) Uani 0.875 1 d . U P . .
Cr8C Cr 0.75663(5) 0.03833(14) 0.65436(3) 0.1519(8) Uani 0.875 1 d . U P . .
Ni1A Ni 0.13028(6) 0.11574(15) 0.61393(4) 0.1674(9) Uani 0.125 1 d . U P . .
Ni2A Ni 0.11062(6) 0.21918(16) 0.57640(4) 0.1773(10) Uani 0.125 1 d . U P . .
Ni3A Ni 0.11870(5) 0.38875(16) 0.56536(3) 0.1622(9) Uani 0.125 1 d . U P . .
Ni4A Ni 0.15678(5) 0.52654(13) 0.58537(3) 0.1406(8) Uani 0.125 1 d . U P . .
Ni5A Ni 0.18945(4) 0.55459(11) 0.62961(3) 0.1197(6) Uani 0.125 1 d . U P . .
Ni6A Ni 0.21821(3) 0.44905(10) 0.66543(2) 0.1007(5) Uani 0.125 1 d . U P . .
Ni7A Ni 0.22019(4) 0.27287(12) 0.67138(3) 0.1291(7) Uani 0.125 1 d . U P . .
Ni8A Ni 0.17518(6) 0.13830(12) 0.65506(3) 0.1515(8) Uani 0.125 1 d . U P . .
Ni1B Ni 0.41634(5) 0.64371(14) 0.73205(4) 0.1607(9) Uani 0.125 1 d . U P . .
Ni2B Ni 0.38418(7) 0.79673(18) 0.72219(5) 0.2035(12) Uani 0.125 1 d . U P . .
Ni3B Ni 0.41082(11) 0.96481(18) 0.72496(7) 0.2529(18) Uani 0.125 1 d . U P . .
Ni4B Ni 0.47919(11) 1.04230(18) 0.73239(8) 0.2645(19) Uani 0.125 1 d . U P . .
Ni5B Ni 0.55246(10) 0.98479(18) 0.73218(7) 0.268(2) Uani 0.125 1 d . U P . .
Ni6B Ni 0.58592(7) 0.82598(17) 0.73345(5) 0.2066(13) Uani 0.125 1 d . U P . .
Ni7B Ni 0.56033(4) 0.66113(13) 0.74057(3) 0.1414(8) Uani 0.125 1 d . U P . .
Ni8B Ni 0.48947(5) 0.58742(12) 0.73889(3) 0.1401(7) Uani 0.125 1 d . U P . .
Ni1C Ni 0.71945(5) -0.02026(13) 0.61398(3) 0.1475(8) Uani 0.125 1 d . U P . .
Ni2C Ni 0.73171(6) -0.01406(14) 0.56587(4) 0.1606(9) Uani 0.125 1 d . U P . .
Ni3C Ni 0.77637(5) 0.08305(14) 0.53662(3) 0.1511(8) Uani 0.125 1 d . U P . .
Ni4C Ni 0.84186(5) 0.17442(15) 0.54492(3) 0.1414(8) Uani 0.125 1 d . U P . .
Ni5C Ni 0.87636(4) 0.23945(13) 0.58563(3) 0.1336(7) Uani 0.125 1 d . U P . .
Ni6C Ni 0.85772(5) 0.25154(15) 0.63315(3) 0.1540(9) Uani 0.125 1 d . U P . .
Ni7C Ni 0.81064(5) 0.16378(16) 0.66251(3) 0.1596(9) Uani 0.125 1 d . U P . .
Ni8C Ni 0.75663(5) 0.03833(14) 0.65436(3) 0.1519(8) Uani 0.125 1 d . U P . .
F1A F 0.12019(14) 0.2043(4) 0.60319(9) 0.141(2) Uani 1 1 d . U . . .
F2A F 0.13349(15) 0.3043(4) 0.57642(9) 0.145(2) Uani 1 1 d . U . . .
F3A F 0.13472(13) 0.4405(4) 0.58740(8) 0.137(2) Uani 1 1 d . U . . .
F4A F 0.18150(13) 0.4948(4) 0.60655(8) 0.1232(18) Uani 1 1 d . U . . .
F5A F 0.18751(12) 0.4694(3) 0.64450(8) 0.1131(17) Uani 1 1 d . U . . .
F6A F 0.21613(12) 0.3505(4) 0.65492(8) 0.1218(18) Uani 1 1 d . U . . .
F7A F 0.18279(13) 0.2348(3) 0.65905(8) 0.1218(18) Uani 1 1 d . U . . .
F8A F 0.16478(15) 0.1569(3) 0.62820(10) 0.137(2) Uani 1 1 d . U . . .
O1A O 0.0947(3) 0.0729(6) 0.60093(18) 0.201(4) Uani 1 1 d D U . . .
O2A O 0.0861(3) 0.1375(7) 0.57489(19) 0.217(5) Uani 1 1 d D U . . .
C1A C 0.0802(4) 0.0892(10) 0.5860(3) 0.214(7) Uani 1 1 d D U . . .
C2A C 0.0534(4) 0.0434(10) 0.5787(3) 0.258(9) Uani 1 1 d D U . . .
C3A C 0.0476(6) -0.0079(13) 0.5945(4) 0.355(14) Uani 1 1 d D U . . .
H3AA H 0.040907 0.017206 0.606140 0.533 Uiso 1 1 calc R U . . .
H3AB H 0.031420 -0.040707 0.590235 0.533 Uiso 1 1 calc R U . . .
H3AC H 0.066514 -0.033821 0.597628 0.533 Uiso 1 1 calc R U . . .
C4A C 0.0635(6) 0.0092(13) 0.5607(3) 0.363(15) Uani 1 1 d D U . . .
H4AA H 0.066995 0.044893 0.550758 0.544 Uiso 1 1 calc R U . . .
H4AB H 0.082623 -0.016568 0.563418 0.544 Uiso 1 1 calc R U . . .
H4AC H 0.047529 -0.023455 0.556024 0.544 Uiso 1 1 calc R U . . .
C5A C 0.0263(5) 0.0897(13) 0.5747(4) 0.345(14) Uani 1 1 d D U . . .
H5AA H 0.020000 0.111871 0.586813 0.518 Uiso 1 1 calc R U . . .
H5AB H 0.031884 0.126083 0.565323 0.518 Uiso 1 1 calc R U . . .
H5AC H 0.009235 0.061731 0.569247 0.518 Uiso 1 1 calc R U . . .
O3A O 0.1472(3) 0.1666(6) 0.56950(16) 0.196(4) Uani 1 1 d D U . . .
O4A O 0.1576(3) 0.0923(6) 0.59271(15) 0.185(4) Uani 1 1 d D U . . .
C6A C 0.1612(4) 0.1151(8) 0.5761(2) 0.177(5) Uani 1 1 d D U . . .
C7A C 0.1823(4) 0.0739(9) 0.5633(2) 0.218(7) Uani 1 1 d D U . . .
C8A C 0.2085(5) 0.1185(12) 0.5579(4) 0.334(13) Uani 1 1 d D U . . .
H8AA H 0.219844 0.133392 0.569702 0.502 Uiso 1 1 calc R U . . .
H8AB H 0.222235 0.091709 0.549588 0.502 Uiso 1 1 calc R U . . .
H8AC H 0.200851 0.159803 0.550833 0.502 Uiso 1 1 calc R U . . .
C9A C 0.1653(5) 0.0515(14) 0.5456(3) 0.315(12) Uani 1 1 d D U . . .
H9AA H 0.147851 0.021953 0.549119 0.473 Uiso 1 1 calc R U . . .
H9AB H 0.157640 0.092910 0.538494 0.473 Uiso 1 1 calc R U . . .
H9AC H 0.179024 0.024817 0.537249 0.473 Uiso 1 1 calc R U . . .
C10A C 0.1942(6) 0.0100(11) 0.5735(3) 0.307(12) Uani 1 1 d D U . . .
H10A H 0.205615 0.023965 0.585425 0.460 Uiso 1 1 calc R U . . .
H10B H 0.176962 -0.020224 0.576963 0.460 Uiso 1 1 calc R U . . .
H10C H 0.207976 -0.015540 0.564974 0.460 Uiso 1 1 calc R U . . .
O5A O 0.1015(3) 0.3430(7) 0.54305(16) 0.215(4) Uani 1 1 d D U . . .
O6A O 0.1014(4) 0.2309(7) 0.54861(17) 0.229(5) Uani 1 1 d D U . . .
C11A C 0.0971(5) 0.2820(9) 0.53802(19) 0.202(6) Uani 1 1 d D U . . .
C12A C 0.0825(4) 0.2674(10) 0.5181(2) 0.249(8) Uani 1 1 d D U . . .
C13A C 0.0830(6) 0.3322(11) 0.5058(3) 0.320(12) Uani 1 1 d D U . . .
H13A H 0.104395 0.346527 0.503936 0.479 Uiso 1 1 calc R U . . .
H13B H 0.073084 0.322512 0.493122 0.479 Uiso 1 1 calc R U . . .
H13C H 0.071940 0.369945 0.512299 0.479 Uiso 1 1 calc R U . . .
C14A C 0.0502(4) 0.2468(15) 0.5207(3) 0.339(13) Uani 1 1 d D U . . .
H14C H 0.039149 0.285186 0.526967 0.509 Uiso 1 1 calc R U . . .
H14E H 0.040475 0.236695 0.508003 0.509 Uiso 1 1 calc R U . . .
H14F H 0.049450 0.204871 0.528936 0.509 Uiso 1 1 calc R U . . .
C15A C 0.1015(5) 0.2136(12) 0.5088(2) 0.320(13) Uani 1 1 d D U . . .
H15A H 0.122501 0.231235 0.507597 0.480 Uiso 1 1 calc R U . . .
H15B H 0.101736 0.171016 0.516783 0.480 Uiso 1 1 calc R U . . .
H15C H 0.092761 0.202840 0.495850 0.480 Uiso 1 1 calc R U . . .
O7A O 0.0801(2) 0.3818(6) 0.57857(17) 0.188(4) Uani 1 1 d D U . . .
O8A O 0.0737(2) 0.2675(6) 0.58309(17) 0.180(4) Uani 1 1 d D U . . .
C16A C 0.0659(3) 0.3295(8) 0.5846(2) 0.159(5) Uani 1 1 d D U . . .
C17A C 0.0338(3) 0.3429(9) 0.5921(2) 0.210(6) Uani 1 1 d D U . . .
C18A C 0.0323(4) 0.4144(9) 0.6009(3) 0.229(8) Uani 1 1 d D U . . .
H18A H 0.047247 0.417658 0.611818 0.344 Uiso 1 1 calc R U . . .
H18B H 0.037183 0.449698 0.591093 0.344 Uiso 1 1 calc R U . . .
H18C H 0.011557 0.422839 0.605648 0.344 Uiso 1 1 calc R U . . .
C19A C 0.0272(4) 0.2896(10) 0.6070(3) 0.294(10) Uani 1 1 d D U . . .
H19D H 0.040982 0.296519 0.618344 0.442 Uiso 1 1 calc R U . . .
H19E H 0.005771 0.294200 0.610952 0.442 Uiso 1 1 calc R U . . .
H19F H 0.030416 0.242649 0.601612 0.442 Uiso 1 1 calc R U . . .
C20A C 0.0125(3) 0.3302(16) 0.5754(3) 0.358(15) Uani 1 1 d D U . . .
H20A H 0.016298 0.364727 0.565222 0.536 Uiso 1 1 calc R U . . .
H20B H 0.015914 0.282867 0.570343 0.536 Uiso 1 1 calc R U . . .
H20C H -0.008731 0.334417 0.579683 0.536 Uiso 1 1 calc R U . . .
O9A O 0.1321(2) 0.5600(6) 0.56309(14) 0.171(3) Uani 1 1 d D U . . .
O10A O 0.1019(3) 0.4742(7) 0.55340(19) 0.206(4) Uani 1 1 d D U . . .
C21A C 0.1101(3) 0.5365(8) 0.5534(2) 0.179(5) Uani 1 1 d D U . . .
C22A C 0.0926(4) 0.5873(9) 0.5401(2) 0.221(7) Uani 1 1 d D U . . .
C23A C 0.1118(5) 0.6505(12) 0.5366(4) 0.370(16) Uani 1 1 d D U . . .
H23A H 0.116878 0.673271 0.549083 0.556 Uiso 1 1 calc R U . . .
H23B H 0.130791 0.636568 0.530308 0.556 Uiso 1 1 calc R U . . .
H23C H 0.100310 0.683342 0.528203 0.556 Uiso 1 1 calc R U . . .
C24A C 0.0641(5) 0.6093(14) 0.5497(4) 0.338(13) Uani 1 1 d D U . . .
H24A H 0.069477 0.633240 0.561962 0.507 Uiso 1 1 calc R U . . .
H24B H 0.052451 0.641251 0.541153 0.507 Uiso 1 1 calc R U . . .
H24C H 0.051555 0.567898 0.552438 0.507 Uiso 1 1 calc R U . . .
C25A C 0.0843(6) 0.5512(12) 0.5217(3) 0.344(14) Uani 1 1 d D U . . .
H25A H 0.103120 0.536482 0.515225 0.517 Uiso 1 1 calc R U . . .
H25B H 0.071734 0.509873 0.524410 0.517 Uiso 1 1 calc R U . . .
H25C H 0.072630 0.583227 0.513126 0.517 Uiso 1 1 calc R U . . .
O11A O 0.18372(18) 0.4830(5) 0.56697(12) 0.145(3) Uani 1 1 d D U . . .
O12A O 0.1569(2) 0.4004(6) 0.55177(12) 0.171(3) Uani 1 1 d D U . . .
C26A C 0.1797(3) 0.4391(8) 0.55407(18) 0.158(5) Uani 1 1 d D U . . .
C27A C 0.2027(3) 0.4376(9) 0.53748(19) 0.192(6) Uani 1 1 d D U . . .
C28A C 0.2332(3) 0.4653(11) 0.5440(3) 0.236(8) Uani 1 1 d D U . . .
H28A H 0.241856 0.435241 0.554304 0.353 Uiso 1 1 calc R U . . .
H28B H 0.247036 0.466020 0.532975 0.353 Uiso 1 1 calc R U . . .
H28C H 0.230725 0.513083 0.548998 0.353 Uiso 1 1 calc R U . . .
C29A C 0.1885(4) 0.4807(11) 0.5220(2) 0.257(9) Uani 1 1 d D U . . .
H29A H 0.168502 0.460744 0.518082 0.385 Uiso 1 1 calc R U . . .
H29B H 0.185622 0.528615 0.526759 0.385 Uiso 1 1 calc R U . . .
H29C H 0.201933 0.481552 0.510736 0.385 Uiso 1 1 calc R U . . .
C30A C 0.2065(4) 0.3641(9) 0.5301(3) 0.242(8) Uani 1 1 d D U . . .
H30A H 0.216002 0.334934 0.540330 0.363 Uiso 1 1 calc R U . . .
H30B H 0.186345 0.344789 0.526304 0.363 Uiso 1 1 calc R U . . .
H30C H 0.219764 0.364547 0.518735 0.363 Uiso 1 1 calc R U . . .
O13A O 0.1912(2) 0.6416(5) 0.61353(12) 0.149(3) Uani 1 1 d D U . . .
O14A O 0.1806(2) 0.6127(5) 0.58318(12) 0.154(3) Uani 1 1 d D U . . .
C31A C 0.1906(3) 0.6534(6) 0.59584(18) 0.147(4) Uani 1 1 d D U . . .
C32A C 0.2034(3) 0.7229(7) 0.58871(18) 0.164(5) Uani 1 1 d D U . . .
C33A C 0.2180(4) 0.7631(8) 0.6050(2) 0.197(6) Uani 1 1 d D U . . .
H33A H 0.235731 0.736803 0.610325 0.296 Uiso 1 1 calc R U . . .
H33B H 0.224962 0.808692 0.600248 0.296 Uiso 1 1 calc R U . . .
H33C H 0.203058 0.770174 0.615260 0.296 Uiso 1 1 calc R U . . .
C34A C 0.1767(4) 0.7627(8) 0.5807(3) 0.214(7) Uani 1 1 d D U . . .
H34D H 0.162146 0.771688 0.591115 0.321 Uiso 1 1 calc R U . . .
H34E H 0.183736 0.807452 0.575423 0.321 Uiso 1 1 calc R U . . .
H34F H 0.166438 0.735378 0.570369 0.321 Uiso 1 1 calc R U . . .
C35A C 0.2262(4) 0.7079(8) 0.5735(2) 0.204(7) Uani 1 1 d D U . . .
H35D H 0.243533 0.681592 0.579323 0.307 Uiso 1 1 calc R U . . .
H35E H 0.216435 0.680044 0.563110 0.307 Uiso 1 1 calc R U . . .
H35F H 0.233733 0.752118 0.568165 0.307 Uiso 1 1 calc R U . . .
O15A O 0.14475(18) 0.5692(5) 0.63220(11) 0.131(2) Uani 1 1 d D U . . .
O16A O 0.12766(18) 0.5734(5) 0.60189(12) 0.152(3) Uani 1 1 d D U . . .
C36A C 0.1248(3) 0.5829(7) 0.61960(17) 0.140(4) Uani 1 1 d D U . . .
C37A C 0.0969(3) 0.6253(8) 0.62543(18) 0.159(4) Uani 1 1 d D U . . .
C38A C 0.0896(4) 0.6118(12) 0.6460(2) 0.294(12) Uani 1 1 d D U . . .
H38D H 0.085617 0.561697 0.647774 0.440 Uiso 1 1 calc R U . . .
H38E H 0.107120 0.626009 0.654377 0.440 Uiso 1 1 calc R U . . .
H38F H 0.071374 0.638798 0.649423 0.440 Uiso 1 1 calc R U . . .
C39A C 0.0703(3) 0.6071(13) 0.6124(3) 0.291(12) Uani 1 1 d D U . . .
H39A H 0.075557 0.616404 0.598871 0.437 Uiso 1 1 calc R U . . .
H39B H 0.065338 0.557297 0.613919 0.437 Uiso 1 1 calc R U . . .
H39C H 0.052471 0.635558 0.615842 0.437 Uiso 1 1 calc R U . . .
C40A C 0.1031(5) 0.7007(8) 0.6222(4) 0.298(12) Uani 1 1 d D U . . .
H40A H 0.107855 0.708372 0.608474 0.447 Uiso 1 1 calc R U . . .
H40B H 0.084931 0.728245 0.625471 0.447 Uiso 1 1 calc R U . . .
H40C H 0.120677 0.715457 0.630425 0.447 Uiso 1 1 calc R U . . .
O17A O 0.2164(2) 0.5455(5) 0.67559(12) 0.145(3) Uani 1 1 d D U . . .
O18A O 0.1954(2) 0.6128(5) 0.65282(12) 0.138(3) Uani 1 1 d D U . . .
C41A C 0.2060(3) 0.6008(7) 0.66935(18) 0.136(4) Uani 1 1 d D U . . .
C42A C 0.2046(3) 0.6627(7) 0.6834(2) 0.173(5) Uani 1 1 d D U . . .
C43A C 0.2265(5) 0.6503(10) 0.7004(3) 0.272(10) Uani 1 1 d D U . . .
H43A H 0.247439 0.645090 0.695613 0.407 Uiso 1 1 calc R U . . .
H43B H 0.225743 0.690180 0.709314 0.407 Uiso 1 1 calc R U . . .
H43C H 0.220558 0.607419 0.707181 0.407 Uiso 1 1 calc R U . . .
C44A C 0.1727(3) 0.6710(12) 0.6895(3) 0.269(10) Uani 1 1 d D U . . .
H44A H 0.166368 0.628832 0.696529 0.403 Uiso 1 1 calc R U . . .
H44B H 0.171265 0.711842 0.698082 0.403 Uiso 1 1 calc R U . . .
H44C H 0.159197 0.677690 0.678029 0.403 Uiso 1 1 calc R U . . .
C45A C 0.2149(6) 0.7264(9) 0.6726(3) 0.324(12) Uani 1 1 d D U . . .
H45A H 0.236171 0.719951 0.668658 0.487 Uiso 1 1 calc R U . . .
H45B H 0.201547 0.733378 0.661066 0.487 Uiso 1 1 calc R U . . .
H45C H 0.213615 0.767529 0.681119 0.487 Uiso 1 1 calc R U . . .
O19A O 0.25357(16) 0.4760(5) 0.64849(12) 0.133(3) Uani 1 1 d D U . . .
O20A O 0.23362(19) 0.5478(5) 0.62611(12) 0.141(3) Uani 1 1 d D U . . .
C46A C 0.2556(2) 0.5231(7) 0.63601(19) 0.136(4) Uani 1 1 d D U . . .
C47A C 0.2869(3) 0.5572(8) 0.6327(2) 0.175(5) Uani 1 1 d D U . . .
C48A C 0.3120(3) 0.5095(8) 0.6395(2) 0.199(6) Uani 1 1 d D U . . .
H48A H 0.311406 0.466518 0.631658 0.298 Uiso 1 1 calc R U . . .
H48B H 0.331898 0.532815 0.638000 0.298 Uiso 1 1 calc R U . . .
H48C H 0.309240 0.497728 0.653194 0.298 Uiso 1 1 calc R U . . .
C49A C 0.2874(4) 0.6222(9) 0.6443(3) 0.242(8) Uani 1 1 d D U . . .
H49A H 0.270677 0.653127 0.639682 0.363 Uiso 1 1 calc R U . . .
H49B H 0.284499 0.610905 0.658037 0.363 Uiso 1 1 calc R U . . .
H49C H 0.307157 0.645992 0.642843 0.363 Uiso 1 1 calc R U . . .
C50A C 0.2901(4) 0.5717(10) 0.6113(2) 0.233(8) Uani 1 1 d D U . . .
H50A H 0.289707 0.527304 0.604120 0.350 Uiso 1 1 calc R U . . .
H50B H 0.272976 0.601353 0.606717 0.350 Uiso 1 1 calc R U . . .
H50C H 0.309615 0.595824 0.609181 0.350 Uiso 1 1 calc R U . . .
O21A O 0.2572(2) 0.3081(6) 0.68347(13) 0.154(3) Uani 1 1 d D U . . .
O22A O 0.2497(2) 0.4232(6) 0.68643(14) 0.162(3) Uani 1 1 d D U . . .
C51A C 0.2632(3) 0.3675(8) 0.6903(2) 0.172(5) Uani 1 1 d D U . . .
C52A C 0.2884(4) 0.3759(10) 0.7064(2) 0.245(8) Uani 1 1 d D U . . .
C53A C 0.3041(5) 0.3091(11) 0.7106(4) 0.366(14) Uani 1 1 d D U . . .
H53A H 0.289430 0.275669 0.715946 0.549 Uiso 1 1 calc R U . . .
H53B H 0.312402 0.290024 0.698561 0.549 Uiso 1 1 calc R U . . .
H53C H 0.320980 0.316991 0.720075 0.549 Uiso 1 1 calc R U . . .
C54A C 0.2732(5) 0.4047(16) 0.7239(3) 0.361(15) Uani 1 1 d D U . . .
H54A H 0.263021 0.449042 0.720554 0.542 Uiso 1 1 calc R U . . .
H54B H 0.257932 0.371052 0.728447 0.542 Uiso 1 1 calc R U . . .
H54C H 0.288769 0.412804 0.734252 0.542 Uiso 1 1 calc R U . . .
C55A C 0.3112(4) 0.4255(13) 0.6983(3) 0.308(12) Uani 1 1 d D U . . .
H55A H 0.301097 0.470382 0.695354 0.462 Uiso 1 1 calc R U . . .
H55B H 0.328011 0.432849 0.707810 0.462 Uiso 1 1 calc R U . . .
H55C H 0.319433 0.405882 0.686296 0.462 Uiso 1 1 calc R U . . .
O23A O 0.19640(17) 0.3134(4) 0.69148(10) 0.119(2) Uani 1 1 d D U . . .
O24A O 0.18393(18) 0.4220(4) 0.68308(11) 0.126(2) Uani 1 1 d D U . . .
C56A C 0.1824(3) 0.3685(6) 0.69356(14) 0.112(3) Uani 1 1 d D U . . .
C57A C 0.1610(3) 0.3731(7) 0.71079(16) 0.142(4) Uani 1 1 d D U . . .
C58A C 0.1762(4) 0.3395(12) 0.72789(17) 0.271(11) Uani 1 1 d D U . . .
H58A H 0.181173 0.290667 0.724768 0.406 Uiso 1 1 calc R U . . .
H58B H 0.195240 0.364812 0.731319 0.406 Uiso 1 1 calc R U . . .
H58C H 0.162392 0.340654 0.738913 0.406 Uiso 1 1 calc R U . . .
C59A C 0.1331(3) 0.3325(11) 0.7056(2) 0.233(8) Uani 1 1 d D U . . .
H59A H 0.138623 0.283198 0.703702 0.349 Uiso 1 1 calc R U . . .
H59B H 0.118359 0.336248 0.716078 0.349 Uiso 1 1 calc R U . . .
H59C H 0.123818 0.351178 0.693515 0.349 Uiso 1 1 calc R U . . .
C60A C 0.1524(5) 0.4467(7) 0.7136(3) 0.322(13) Uani 1 1 d D U . . .
H60A H 0.170806 0.474133 0.717017 0.483 Uiso 1 1 calc R U . . .
H60B H 0.143058 0.464987 0.701458 0.483 Uiso 1 1 calc R U . . .
H60C H 0.137598 0.450057 0.724021 0.483 Uiso 1 1 calc R U . . .
O25A O 0.1857(3) 0.1198(5) 0.68209(14) 0.164(3) Uani 1 1 d D U . . .
O26A O 0.2252(2) 0.1903(6) 0.68844(13) 0.159(3) Uani 1 1 d D U . . .
C61A C 0.2087(3) 0.1386(8) 0.69194(19) 0.160(5) Uani 1 1 d D U . . .
C62A C 0.2169(4) 0.0967(8) 0.7103(2) 0.203(6) Uani 1 1 d D U . . .
C63A C 0.2185(4) 0.0208(8) 0.7049(3) 0.217(7) Uani 1 1 d D U . . .
H63A H 0.234659 0.014012 0.695430 0.326 Uiso 1 1 calc R U . . .
H63B H 0.223237 -0.007105 0.716591 0.326 Uiso 1 1 calc R U . . .
H63C H 0.198655 0.005929 0.699226 0.326 Uiso 1 1 calc R U . . .
C64A C 0.1928(5) 0.1091(13) 0.7246(3) 0.329(13) Uani 1 1 d D U . . .
H64A H 0.172837 0.093882 0.719148 0.494 Uiso 1 1 calc R U . . .
H64B H 0.197582 0.082514 0.736513 0.494 Uiso 1 1 calc R U . . .
H64C H 0.191912 0.159252 0.727699 0.494 Uiso 1 1 calc R U . . .
C65A C 0.2472(5) 0.1200(12) 0.7187(3) 0.309(12) Uani 1 1 d D U . . .
H65A H 0.263322 0.111813 0.709273 0.463 Uiso 1 1 calc R U . . .
H65B H 0.246314 0.170133 0.721831 0.463 Uiso 1 1 calc R U . . .
H65C H 0.251984 0.093396 0.730645 0.463 Uiso 1 1 calc R U . . .
O27A O 0.2172(2) 0.1243(5) 0.64754(14) 0.161(3) Uani 1 1 d D U . . .
O28A O 0.24450(19) 0.2228(6) 0.65156(13) 0.153(3) Uani 1 1 d D U . . .
C66A C 0.2407(3) 0.1620(8) 0.6452(2) 0.167(5) Uani 1 1 d D U . . .
C67A C 0.2660(3) 0.1338(9) 0.6323(2) 0.223(7) Uani 1 1 d D U . . .
C68A C 0.2530(5) 0.0977(15) 0.6148(3) 0.354(14) Uani 1 1 d D U . . .
H68A H 0.241544 0.131565 0.606662 0.531 Uiso 1 1 calc R U . . .
H68B H 0.269818 0.077769 0.607272 0.531 Uiso 1 1 calc R U . . .
H68C H 0.239197 0.060127 0.618753 0.531 Uiso 1 1 calc R U . . .
C69A C 0.2833(5) 0.0846(13) 0.6447(3) 0.358(15) Uani 1 1 d D U . . .
H69A H 0.269551 0.047292 0.648974 0.537 Uiso 1 1 calc R U . . .
H69B H 0.300056 0.064038 0.637276 0.537 Uiso 1 1 calc R U . . .
H69C H 0.291919 0.109454 0.656036 0.537 Uiso 1 1 calc R U . . .
C70A C 0.2876(4) 0.1888(11) 0.6262(4) 0.308(11) Uani 1 1 d D U . . .
H70A H 0.276691 0.222746 0.617853 0.462 Uiso 1 1 calc R U . . .
H70B H 0.296211 0.212780 0.637725 0.462 Uiso 1 1 calc R U . . .
H70C H 0.304349 0.167364 0.618966 0.462 Uiso 1 1 calc R U . . .
O29A O 0.1424(3) 0.0249(6) 0.62470(18) 0.213(4) Uani 1 1 d D U . . .
O30A O 0.1694(3) 0.0371(5) 0.65120(15) 0.178(4) Uani 1 1 d D U . . .
C71A C 0.1579(4) 0.0006(7) 0.6383(2) 0.187(6) Uani 1 1 d D U . . .
C72A C 0.1614(4) -0.0781(7) 0.6404(2) 0.219(7) Uani 1 1 d D U . . .
C73A C 0.1474(6) -0.1151(10) 0.6233(3) 0.289(11) Uani 1 1 d D U . . .
H73A H 0.156921 -0.098443 0.611383 0.433 Uiso 1 1 calc R U . . .
H73B H 0.150836 -0.165681 0.624676 0.433 Uiso 1 1 calc R U . . .
H73C H 0.125257 -0.105584 0.622597 0.433 Uiso 1 1 calc R U . . .
C74A C 0.1481(7) -0.1008(10) 0.6588(3) 0.342(14) Uani 1 1 d D U . . .
H74A H 0.158006 -0.075166 0.669610 0.513 Uiso 1 1 calc R U . . .
H74B H 0.125990 -0.091109 0.658450 0.513 Uiso 1 1 calc R U . . .
H74C H 0.151569 -0.151206 0.660530 0.513 Uiso 1 1 calc R U . . .
C75A C 0.1951(5) -0.0925(13) 0.6408(4) 0.339(13) Uani 1 1 d D U . . .
H75A H 0.203885 -0.077296 0.628530 0.508 Uiso 1 1 calc R U . . .
H75B H 0.204950 -0.066783 0.651639 0.508 Uiso 1 1 calc R U . . .
H75C H 0.198599 -0.142888 0.642579 0.508 Uiso 1 1 calc R U . . .
O31A O 0.1036(2) 0.1342(6) 0.63559(14) 0.178(4) Uani 1 1 d D U . . .
O32A O 0.1322(2) 0.1490(5) 0.66178(13) 0.152(3) Uani 1 1 d D U . . .
C76A C 0.1069(3) 0.1395(9) 0.65360(18) 0.162(5) Uani 1 1 d D U . . .
C77A C 0.0786(3) 0.1314(7) 0.66593(19) 0.167(5) Uani 1 1 d D U . . .
C78A C 0.0519(3) 0.1639(10) 0.6556(3) 0.238(8) Uani 1 1 d D U . . .
H78A H 0.048611 0.141270 0.642952 0.358 Uiso 1 1 calc R U . . .
H78B H 0.033434 0.157951 0.663409 0.358 Uiso 1 1 calc R U . . .
H78C H 0.055808 0.214003 0.653760 0.358 Uiso 1 1 calc R U . . .
C79A C 0.0835(4) 0.1655(10) 0.6851(2) 0.245(9) Uani 1 1 d D U . . .
H79A H 0.101197 0.143936 0.691894 0.367 Uiso 1 1 calc R U . . .
H79B H 0.087461 0.215606 0.683218 0.367 Uiso 1 1 calc R U . . .
H79C H 0.065088 0.159554 0.692868 0.367 Uiso 1 1 calc R U . . .
C80A C 0.0744(4) 0.0540(7) 0.6677(3) 0.249(9) Uani 1 1 d D U . . .
H80A H 0.071247 0.033538 0.654709 0.374 Uiso 1 1 calc R U . . .
H80B H 0.092824 0.033332 0.673936 0.374 Uiso 1 1 calc R U . . .
H80C H 0.056468 0.044156 0.675591 0.374 Uiso 1 1 calc R U . . .
N1A N 0.3554(2) 0.4271(7) 0.56373(14) 0.151(4) Uani 1 1 d . U . . .
C81A C 0.3520(3) 0.4194(9) 0.58305(18) 0.167(5) Uani 1 1 d . U . . .
H81A H 0.368847 0.431958 0.591447 0.200 Uiso 1 1 calc R U . . .
C82A C 0.3264(3) 0.3953(9) 0.59116(19) 0.163(5) Uani 1 1 d . U . . .
H82A H 0.324409 0.395643 0.604891 0.195 Uiso 1 1 calc R U . . .
C83A C 0.3029(3) 0.3698(8) 0.57918(18) 0.149(4) Uani 1 1 d . U . . .
C84A C 0.3057(3) 0.3726(8) 0.55913(17) 0.144(4) Uani 1 1 d . U . . .
H84A H 0.289854 0.356789 0.550421 0.172 Uiso 1 1 calc R U . . .
C85A C 0.3346(3) 0.4013(7) 0.55229(17) 0.137(4) Uani 1 1 d . U . . .
H85A H 0.338184 0.400853 0.538712 0.165 Uiso 1 1 calc R U . . .
C86A C 0.2710(3) 0.3507(8) 0.58722(18) 0.136(4) Uani 1 1 d . U . . .
C87A C 0.2640(3) 0.3787(9) 0.60466(17) 0.154(5) Uani 1 1 d . U . . .
H87A H 0.278494 0.407949 0.611309 0.185 Uiso 1 1 calc R U . . .
C88A C 0.2360(3) 0.3655(8) 0.61284(18) 0.154(5) Uani 1 1 d . U . . .
H88A H 0.230800 0.386663 0.624814 0.185 Uiso 1 1 calc R U . . .
C89A C 0.2157(2) 0.3207(7) 0.60330(15) 0.116(3) Uani 1 1 d . U . . .
C90A C 0.2224(3) 0.2940(8) 0.58566(17) 0.155(5) Uani 1 1 d . U . . .
H90A H 0.208154 0.265000 0.578722 0.186 Uiso 1 1 calc R U . . .
C91A C 0.2518(3) 0.3111(9) 0.57776(19) 0.170(6) Uani 1 1 d . U . . .
H91A H 0.257129 0.292984 0.565414 0.204 Uiso 1 1 calc R U . . .
C92A C 0.1854(2) 0.2996(7) 0.61176(16) 0.118(3) Uani 1 1 d . U . . .
H92A H 0.171955 0.280558 0.601182 0.142 Uiso 1 1 calc R U . . .
H92B H 0.189166 0.261585 0.621323 0.142 Uiso 1 1 calc R U . . .
N2A N 0.16944(18) 0.3554(5) 0.62113(12) 0.115(3) Uani 1 1 d . U . . .
H2AA H 0.165219 0.389650 0.612221 0.138 Uiso 1 1 calc R U . . .
H2AB H 0.182046 0.374186 0.630538 0.138 Uiso 1 1 calc R U . . .
C93A C 0.1399(2) 0.3332(6) 0.63017(15) 0.113(3) Uani 1 1 d . U . . .
H93A H 0.126579 0.311946 0.619884 0.135 Uiso 1 1 calc R U . . .
H93B H 0.144779 0.296135 0.639857 0.135 Uiso 1 1 calc R U . . .
C94A C 0.1225(3) 0.3877(7) 0.63969(19) 0.143(4) Uani 1 1 d . U . . .
H94A H 0.116061 0.423604 0.630016 0.172 Uiso 1 1 calc R U . . .
H94B H 0.135707 0.410785 0.649759 0.172 Uiso 1 1 calc R U . . .
C95A C 0.0938(2) 0.3561(7) 0.64922(18) 0.129(4) Uani 1 1 d . U . . .
H95A H 0.080912 0.332730 0.639061 0.154 Uiso 1 1 calc R U . . .
H95B H 0.100512 0.319946 0.658760 0.154 Uiso 1 1 calc R U . . .
C96A C 0.0743(3) 0.4109(7) 0.6596(2) 0.159(5) Uani 1 1 d . U . . .
H96A H 0.087254 0.436002 0.669375 0.191 Uiso 1 1 calc R U . . .
H96B H 0.066447 0.445741 0.649978 0.191 Uiso 1 1 calc R U . . .
C97A C 0.04724(18) 0.3767(4) 0.66958(14) 0.137(4) Uani 1 1 d G U . . .
C98A C 0.0193(2) 0.3652(6) 0.65982(11) 0.171(5) Uani 1 1 d G U . . .
H98A H 0.016531 0.379801 0.646673 0.206 Uiso 1 1 calc R U . . .
C99A C -0.00463(17) 0.3323(6) 0.66929(15) 0.184(6) Uani 1 1 d G U . . .
H99A H -0.023730 0.324425 0.662611 0.221 Uiso 1 1 calc R U . . .
CX0A C -0.00059(19) 0.3109(5) 0.68852(15) 0.175(5) Uani 1 1 d G U . . .
HX0A H -0.016934 0.288449 0.694989 0.210 Uiso 1 1 calc R U . . .
CX1A C 0.0274(2) 0.3225(6) 0.69828(11) 0.177(5) Uani 1 1 d G U . . .
HX1A H 0.030124 0.307848 0.711429 0.212 Uiso 1 1 calc R U . . .
CX2A C 0.05128(17) 0.3553(5) 0.68882(13) 0.163(5) Uani 1 1 d G U . . .
HX2A H 0.070385 0.363224 0.695492 0.196 Uiso 1 1 calc R U . . .
F1B F 0.41481(16) 0.7418(4) 0.73432(10) 0.142(2) Uani 1 1 d . U . . .
F2B F 0.4147(2) 0.8676(5) 0.71816(14) 0.196(3) Uani 1 1 d . U . . .
F3B F 0.4528(2) 0.9676(5) 0.73634(16) 0.205(3) Uani 1 1 d . U . . .
F4B F 0.5114(3) 0.9746(5) 0.72546(17) 0.231(4) Uani 1 1 d . U . . .
F5B F 0.5533(3) 0.8907(5) 0.73949(16) 0.219(3) Uani 1 1 d . U . . .
F6B F 0.55534(16) 0.7544(4) 0.72987(12) 0.165(3) Uani 1 1 d . U . . .
F7B F 0.51450(13) 0.6661(4) 0.74365(8) 0.1269(19) Uani 1 1 d . U . . .
F8B F 0.45843(15) 0.6512(4) 0.72717(9) 0.135(2) Uani 1 1 d . U . . .
O1B O 0.3531(3) 0.7315(7) 0.7258(2) 0.212(4) Uani 1 1 d D U . . .
O2B O 0.3716(2) 0.6362(6) 0.7371(2) 0.203(4) Uani 1 1 d D U . . .
C1B C 0.3500(3) 0.6750(9) 0.7330(3) 0.191(6) Uani 1 1 d D U . . .
C2B C 0.3189(3) 0.6399(10) 0.7340(3) 0.252(8) Uani 1 1 d D U . . .
C3B C 0.2973(4) 0.6924(12) 0.7419(4) 0.322(12) Uani 1 1 d D U . . .
H3BA H 0.295701 0.732436 0.733002 0.484 Uiso 1 1 calc R U . . .
H3BB H 0.276979 0.671025 0.743270 0.484 Uiso 1 1 calc R U . . .
H3BC H 0.305032 0.708472 0.754677 0.484 Uiso 1 1 calc R U . . .
C4B C 0.3220(4) 0.5783(11) 0.7471(3) 0.298(12) Uani 1 1 d D U . . .
H4BA H 0.336346 0.544629 0.741507 0.447 Uiso 1 1 calc R U . . .
H4BB H 0.329907 0.593551 0.759878 0.447 Uiso 1 1 calc R U . . .
H4BC H 0.301854 0.556104 0.748472 0.447 Uiso 1 1 calc R U . . .
C5B C 0.3084(4) 0.6196(13) 0.7139(3) 0.299(11) Uani 1 1 d D U . . .
H5BA H 0.306658 0.661730 0.705795 0.448 Uiso 1 1 calc R U . . .
H5BB H 0.323473 0.587520 0.708372 0.448 Uiso 1 1 calc R U . . .
H5BC H 0.288375 0.596369 0.714426 0.448 Uiso 1 1 calc R U . . .
O3B O 0.3914(3) 0.7498(7) 0.69663(16) 0.206(4) Uani 1 1 d D U . . .
O4B O 0.4079(3) 0.6477(6) 0.70508(17) 0.195(4) Uani 1 1 d D U . . .
C6B C 0.4001(5) 0.6904(9) 0.6926(2) 0.199(6) Uani 1 1 d D U . . .
C7B C 0.3979(4) 0.6653(11) 0.6714(2) 0.272(9) Uani 1 1 d D U . . .
C8B C 0.3960(5) 0.7269(13) 0.6584(3) 0.342(13) Uani 1 1 d D U . . .
H8BA H 0.414395 0.756024 0.660319 0.513 Uiso 1 1 calc R U . . .
H8BB H 0.394610 0.711173 0.644798 0.513 Uiso 1 1 calc R U . . .
H8BC H 0.377654 0.754446 0.661347 0.513 Uiso 1 1 calc R U . . .
C9B C 0.3720(5) 0.6156(14) 0.6704(3) 0.351(14) Uani 1 1 d D U . . .
H9BA H 0.375884 0.577157 0.679591 0.527 Uiso 1 1 calc R U . . .
H9BB H 0.353004 0.639857 0.673702 0.527 Uiso 1 1 calc R U . . .
H9BC H 0.369960 0.596584 0.657153 0.527 Uiso 1 1 calc R U . . .
C10B C 0.4254(5) 0.6218(12) 0.6665(3) 0.322(12) Uani 1 1 d D U . . .
H10D H 0.443870 0.651222 0.666809 0.482 Uiso 1 1 calc R U . . .
H10E H 0.427844 0.583706 0.675963 0.482 Uiso 1 1 calc R U . . .
H10F H 0.422394 0.601869 0.653402 0.482 Uiso 1 1 calc R U . . .
O5B O 0.3745(4) 0.9615(8) 0.7121(3) 0.282(6) Uani 1 1 d D U . . .
O6B O 0.3527(3) 0.8577(8) 0.7108(3) 0.291(6) Uani 1 1 d D U . . .
C11B C 0.3514(4) 0.9231(10) 0.7089(5) 0.308(9) Uani 1 1 d D U . . .
C12B C 0.3186(4) 0.9468(12) 0.7044(4) 0.403(14) Uani 1 1 d D U . . .
C13B C 0.3018(7) 0.952(2) 0.7233(5) 0.50(2) Uani 1 1 d D U . . .
H13E H 0.301891 0.906042 0.729748 0.753 Uiso 1 1 calc R U . . .
H13F H 0.312106 0.986377 0.731839 0.753 Uiso 1 1 calc R U . . .
H13G H 0.280518 0.966703 0.720656 0.753 Uiso 1 1 calc R U . . .
C14B C 0.3019(7) 0.8954(16) 0.6917(6) 0.51(2) Uani 1 1 d D U . . .
H14G H 0.301806 0.849410 0.698054 0.768 Uiso 1 1 calc R U . . .
H14H H 0.280682 0.911281 0.689387 0.768 Uiso 1 1 calc R U . . .
H14I H 0.312260 0.891657 0.679223 0.768 Uiso 1 1 calc R U . . .
C15B C 0.3186(7) 1.0157(15) 0.6947(6) 0.51(2) Uani 1 1 d D U . . .
H15D H 0.329558 1.049849 0.702944 0.765 Uiso 1 1 calc R U . . .
H15E H 0.328920 1.011679 0.682200 0.765 Uiso 1 1 calc R U . . .
H15F H 0.297342 1.031303 0.692364 0.765 Uiso 1 1 calc R U . . .
O7B O 0.3953(3) 0.9386(6) 0.7503(2) 0.247(5) Uani 1 1 d D U . . .
O8B O 0.3753(3) 0.8350(6) 0.7469(2) 0.228(5) Uani 1 1 d D U . . .
C16B C 0.3831(4) 0.8857(8) 0.7573(2) 0.225(7) Uani 1 1 d D U . . .
C17B C 0.3752(4) 0.8842(10) 0.7786(2) 0.258(8) Uani 1 1 d D U . . .
C18B C 0.3864(7) 0.9489(12) 0.7885(3) 0.391(17) Uani 1 1 d D U . . .
H18D H 0.377675 0.990127 0.781913 0.587 Uiso 1 1 calc R U . . .
H18E H 0.380087 0.948472 0.802110 0.587 Uiso 1 1 calc R U . . .
H18F H 0.408936 0.950754 0.788118 0.587 Uiso 1 1 calc R U . . .
C19B C 0.3869(5) 0.8190(11) 0.7874(3) 0.294(11) Uani 1 1 d D U . . .
H19G H 0.378566 0.778810 0.780072 0.440 Uiso 1 1 calc R U . . .
H19H H 0.409440 0.818475 0.786921 0.440 Uiso 1 1 calc R U . . .
H19I H 0.380591 0.816193 0.800913 0.440 Uiso 1 1 calc R U . . .
C20B C 0.3404(4) 0.8830(13) 0.7793(3) 0.328(12) Uani 1 1 d D U . . .
H20D H 0.332103 0.926184 0.773506 0.492 Uiso 1 1 calc R U . . .
H20E H 0.332536 0.842449 0.771974 0.492 Uiso 1 1 calc R U . . .
H20F H 0.334190 0.879570 0.792859 0.492 Uiso 1 1 calc R U . . .
O9B O 0.4500(4) 1.1066(8) 0.7392(3) 0.295(6) Uani 1 1 d D U . . .
O10B O 0.4052(4) 1.0613(7) 0.7326(3) 0.286(6) Uani 1 1 d D U . . .
C21B C 0.4215(4) 1.1107(9) 0.7385(4) 0.287(8) Uani 1 1 d D U . . .
C22B C 0.4038(5) 1.1757(10) 0.7447(4) 0.338(12) Uani 1 1 d D U . . .
C23B C 0.4252(6) 1.2256(12) 0.7551(4) 0.389(15) Uani 1 1 d D U . . .
H23E H 0.442212 1.237538 0.746662 0.583 Uiso 1 1 calc R U . . .
H23F H 0.413991 1.268305 0.758492 0.583 Uiso 1 1 calc R U . . .
H23G H 0.433393 1.203442 0.767051 0.583 Uiso 1 1 calc R U . . .
C24B C 0.3777(7) 1.1554(14) 0.7564(6) 0.50(2) Uani 1 1 d D U . . .
H24E H 0.385344 1.133918 0.768610 0.744 Uiso 1 1 calc R U . . .
H24F H 0.365480 1.196947 0.759411 0.744 Uiso 1 1 calc R U . . .
H24G H 0.364924 1.121511 0.749202 0.744 Uiso 1 1 calc R U . . .
C25B C 0.3900(7) 1.2076(12) 0.7266(4) 0.403(16) Uani 1 1 d D U . . .
H25E H 0.406512 1.222482 0.718070 0.604 Uiso 1 1 calc R U . . .
H25F H 0.376984 1.172966 0.719841 0.604 Uiso 1 1 calc R U . . .
H25G H 0.377540 1.248401 0.730049 0.604 Uiso 1 1 calc R U . . .
O11B O 0.4621(4) 1.0517(7) 0.7058(2) 0.246(5) Uani 1 1 d D U . . .
O12B O 0.4242(4) 0.9848(7) 0.6992(2) 0.279(6) Uani 1 1 d D U . . .
C26B C 0.4466(5) 1.0195(12) 0.6938(2) 0.258(8) Uani 1 1 d D U . . .
C27B C 0.4463(5) 1.0390(11) 0.6723(3) 0.318(11) Uani 1 1 d D U . . .
C28B C 0.4771(6) 1.061(2) 0.6663(4) 0.461(19) Uani 1 1 d D U . . .
H28E H 0.491652 1.022512 0.668137 0.692 Uiso 1 1 calc R U . . .
H28F H 0.476254 1.075043 0.652553 0.692 Uiso 1 1 calc R U . . .
H28G H 0.483923 1.101430 0.674245 0.692 Uiso 1 1 calc R U . . .
C29B C 0.4261(8) 1.0997(14) 0.6691(5) 0.441(19) Uani 1 1 d D U . . .
H29E H 0.433500 1.138894 0.677179 0.662 Uiso 1 1 calc R U . . .
H29F H 0.426333 1.113286 0.655354 0.662 Uiso 1 1 calc R U . . .
H29G H 0.405101 1.087496 0.672637 0.662 Uiso 1 1 calc R U . . .
C30B C 0.4356(8) 0.9795(15) 0.6603(4) 0.452(19) Uani 1 1 d D U . . .
H30E H 0.449262 0.939268 0.662544 0.678 Uiso 1 1 calc R U . . .
H30F H 0.414589 0.966857 0.663774 0.678 Uiso 1 1 calc R U . . .
H30G H 0.435821 0.992647 0.646491 0.678 Uiso 1 1 calc R U . . .
O13B O 0.5523(4) 1.0802(7) 0.7240(3) 0.316(7) Uani 1 1 d D U . . .
O14B O 0.5082(4) 1.1212(7) 0.7314(3) 0.296(6) Uani 1 1 d D U . . .
C31B C 0.5329(5) 1.1272(9) 0.7227(4) 0.322(9) Uani 1 1 d D U . . .
C32B C 0.5452(5) 1.2016(9) 0.7200(4) 0.374(13) Uani 1 1 d D U . . .
C33B C 0.5575(8) 1.2013(14) 0.6997(4) 0.466(19) Uani 1 1 d D U . . .
H33D H 0.540857 1.189092 0.690405 0.699 Uiso 1 1 calc R U . . .
H33E H 0.565463 1.247918 0.696630 0.699 Uiso 1 1 calc R U . . .
H33F H 0.574043 1.166669 0.698916 0.699 Uiso 1 1 calc R U . . .
C34B C 0.5702(6) 1.2199(13) 0.7339(4) 0.398(15) Uani 1 1 d D U . . .
H34G H 0.586826 1.185469 0.733051 0.597 Uiso 1 1 calc R U . . .
H34H H 0.578095 1.266674 0.730879 0.597 Uiso 1 1 calc R U . . .
H34I H 0.562262 1.219834 0.747146 0.597 Uiso 1 1 calc R U . . .
C35B C 0.5194(6) 1.2529(10) 0.7208(5) 0.411(17) Uani 1 1 d D U . . .
H35G H 0.503105 1.239418 0.711400 0.617 Uiso 1 1 calc R U . . .
H35H H 0.511084 1.252989 0.733949 0.617 Uiso 1 1 calc R U . . .
H35I H 0.526917 1.299829 0.717682 0.617 Uiso 1 1 calc R U . . .
O15B O 0.5429(4) 1.0141(8) 0.7587(3) 0.285(6) Uani 1 1 d D U . . .
O16B O 0.4933(4) 1.0371(9) 0.7606(2) 0.264(6) Uani 1 1 d D U . . .
C36B C 0.5196(4) 1.0319(14) 0.7674(3) 0.270(8) Uani 1 1 d D U . . .
C37B C 0.5227(4) 1.0569(10) 0.7882(2) 0.268(8) Uani 1 1 d D U . . .
C38B C 0.5515(5) 1.0251(13) 0.7970(3) 0.315(11) Uani 1 1 d D U . . .
H38G H 0.569327 1.041121 0.789826 0.472 Uiso 1 1 calc R U . . .
H38H H 0.553747 1.039543 0.810666 0.472 Uiso 1 1 calc R U . . .
H38I H 0.550100 0.973848 0.796300 0.472 Uiso 1 1 calc R U . . .
C39B C 0.4950(5) 1.0340(12) 0.7987(3) 0.309(12) Uani 1 1 d D U . . .
H39D H 0.494554 0.982648 0.799323 0.463 Uiso 1 1 calc R U . . .
H39E H 0.495729 1.053210 0.811927 0.463 Uiso 1 1 calc R U . . .
H39F H 0.476507 1.050959 0.791757 0.463 Uiso 1 1 calc R U . . .
C40B C 0.5223(6) 1.1351(9) 0.7877(4) 0.339(13) Uani 1 1 d D U . . .
H40E H 0.540404 1.152010 0.780862 0.508 Uiso 1 1 calc R U . . .
H40F H 0.503580 1.151168 0.780854 0.508 Uiso 1 1 calc R U . . .
H40G H 0.522802 1.153418 0.801024 0.508 Uiso 1 1 calc R U . . .
O17B O 0.6179(3) 0.8973(7) 0.7364(2) 0.241(5) Uani 1 1 d D U . . .
O18B O 0.5953(3) 0.9981(7) 0.7381(3) 0.289(6) Uani 1 1 d D U . . .
C41B C 0.6187(4) 0.9609(9) 0.7400(4) 0.265(8) Uani 1 1 d D U . . .
C42B C 0.6498(4) 0.9980(10) 0.7404(3) 0.266(9) Uani 1 1 d D U . . .
C43B C 0.6749(4) 0.9486(12) 0.7454(4) 0.320(12) Uani 1 1 d D U . . .
H43D H 0.675362 0.911211 0.735643 0.480 Uiso 1 1 calc R U . . .
H43E H 0.694615 0.973669 0.745644 0.480 Uiso 1 1 calc R U . . .
H43F H 0.671446 0.928200 0.758247 0.480 Uiso 1 1 calc R U . . .
C44B C 0.6490(6) 1.0539(13) 0.7549(3) 0.352(14) Uani 1 1 d D U . . .
H44D H 0.632280 1.086508 0.751475 0.528 Uiso 1 1 calc R U . . .
H44E H 0.645484 1.033635 0.767734 0.528 Uiso 1 1 calc R U . . .
H44F H 0.668653 1.079104 0.755131 0.528 Uiso 1 1 calc R U . . .
C45B C 0.6542(5) 1.0278(14) 0.7204(3) 0.338(13) Uani 1 1 d D U . . .
H45E H 0.654678 0.989526 0.710894 0.507 Uiso 1 1 calc R U . . .
H45F H 0.637035 1.059404 0.717081 0.507 Uiso 1 1 calc R U . . .
H45G H 0.673579 1.053881 0.720184 0.507 Uiso 1 1 calc R U . . .
O19B O 0.5799(2) 0.8532(6) 0.70589(19) 0.192(4) Uani 1 1 d D U . . .
O20B O 0.5633(4) 0.9608(7) 0.7054(2) 0.264(5) Uani 1 1 d D U . . .
C46B C 0.5723(4) 0.9060(8) 0.6970(2) 0.205(6) Uani 1 1 d D U . . .
C47B C 0.5746(4) 0.9112(9) 0.6752(2) 0.222(7) Uani 1 1 d D U . . .
C48B C 0.5867(5) 0.8450(9) 0.6670(3) 0.277(11) Uani 1 1 d D U . . .
H48D H 0.607299 0.835694 0.672573 0.415 Uiso 1 1 calc R U . . .
H48E H 0.572950 0.806152 0.670114 0.415 Uiso 1 1 calc R U . . .
H48F H 0.587959 0.849416 0.652807 0.415 Uiso 1 1 calc R U . . .
C49B C 0.5959(5) 0.9689(10) 0.6702(3) 0.261(10) Uani 1 1 d D U . . .
H49D H 0.616470 0.958754 0.675551 0.391 Uiso 1 1 calc R U . . .
H49E H 0.596734 0.973172 0.655977 0.391 Uiso 1 1 calc R U . . .
H49F H 0.588387 1.013031 0.675641 0.391 Uiso 1 1 calc R U . . .
C50B C 0.5435(4) 0.9268(12) 0.6670(3) 0.303(11) Uani 1 1 d D U . . .
H50D H 0.529370 0.888751 0.670299 0.454 Uiso 1 1 calc R U . . .
H50E H 0.536046 0.970945 0.672487 0.454 Uiso 1 1 calc R U . . .
H50F H 0.544393 0.931087 0.652824 0.454 Uiso 1 1 calc R U . . .
O21B O 0.6049(2) 0.6582(7) 0.7364(2) 0.219(4) Uani 1 1 d D U . . .
O22B O 0.6187(2) 0.7631(7) 0.7256(3) 0.237(5) Uani 1 1 d D U . . .
C51B C 0.6223(4) 0.6995(9) 0.7286(4) 0.271(8) Uani 1 1 d D U . . .
C52B C 0.6550(4) 0.6737(11) 0.7255(4) 0.340(12) Uani 1 1 d D U . . .
C53B C 0.6562(5) 0.5967(11) 0.7267(5) 0.427(19) Uani 1 1 d D U . . .
H53D H 0.642638 0.576365 0.716629 0.640 Uiso 1 1 calc R U . . .
H53E H 0.677385 0.580861 0.724831 0.640 Uiso 1 1 calc R U . . .
H53F H 0.649481 0.581724 0.739573 0.640 Uiso 1 1 calc R U . . .
C54B C 0.6750(7) 0.708(2) 0.7404(6) 0.56(2) Uani 1 1 d D U . . .
H54D H 0.673533 0.758746 0.739001 0.841 Uiso 1 1 calc R U . . .
H54E H 0.668501 0.693878 0.753346 0.841 Uiso 1 1 calc R U . . .
H54F H 0.696405 0.693016 0.738604 0.841 Uiso 1 1 calc R U . . .
C55B C 0.6639(7) 0.6988(16) 0.7059(4) 0.472(19) Uani 1 1 d D U . . .
H55D H 0.662838 0.750090 0.705531 0.708 Uiso 1 1 calc R U . . .
H55E H 0.684927 0.683553 0.703355 0.708 Uiso 1 1 calc R U . . .
H55F H 0.649735 0.679199 0.696003 0.708 Uiso 1 1 calc R U . . .
O23B O 0.5671(3) 0.7029(7) 0.76690(14) 0.199(4) Uani 1 1 d D U . . .
O24B O 0.5924(3) 0.7993(8) 0.76085(19) 0.237(5) Uani 1 1 d D U . . .
C56B C 0.5818(5) 0.7562(10) 0.7719(2) 0.236(7) Uani 1 1 d D U . . .
C57B C 0.5916(5) 0.7621(11) 0.7934(2) 0.305(11) Uani 1 1 d D U . . .
C58B C 0.5757(7) 0.7057(13) 0.8046(3) 0.383(16) Uani 1 1 d D U . . .
H58D H 0.582842 0.659659 0.800295 0.574 Uiso 1 1 calc R U . . .
H58E H 0.580473 0.711451 0.818518 0.574 Uiso 1 1 calc R U . . .
H58F H 0.553405 0.709316 0.802290 0.574 Uiso 1 1 calc R U . . .
C59B C 0.5822(6) 0.8336(11) 0.7989(3) 0.324(12) Uani 1 1 d D U . . .
H59D H 0.559673 0.837263 0.798046 0.486 Uiso 1 1 calc R U . . .
H59E H 0.589226 0.843166 0.812336 0.486 Uiso 1 1 calc R U . . .
H59F H 0.591303 0.867757 0.790146 0.486 Uiso 1 1 calc R U . . .
C60B C 0.6257(5) 0.7542(16) 0.7945(4) 0.403(16) Uani 1 1 d D U . . .
H60D H 0.631266 0.706365 0.790746 0.605 Uiso 1 1 calc R U . . .
H60E H 0.635155 0.787755 0.785690 0.605 Uiso 1 1 calc R U . . .
H60F H 0.633078 0.763164 0.807880 0.605 Uiso 1 1 calc R U . . .
O25B O 0.5175(2) 0.5242(6) 0.75175(17) 0.183(4) Uani 1 1 d D U . . .
O26B O 0.5631(2) 0.5689(6) 0.75322(16) 0.183(4) Uani 1 1 d D U . . .
C61B C 0.5449(3) 0.5224(7) 0.7566(2) 0.163(5) Uani 1 1 d D U . . .
C62B C 0.5560(3) 0.4613(8) 0.7688(2) 0.189(6) Uani 1 1 d D U . . .
C63B C 0.5375(5) 0.3983(8) 0.7643(3) 0.239(8) Uani 1 1 d D U . . .
H63D H 0.515784 0.407927 0.766692 0.358 Uiso 1 1 calc R U . . .
H63E H 0.539849 0.385630 0.750578 0.358 Uiso 1 1 calc R U . . .
H63F H 0.544588 0.359370 0.772568 0.358 Uiso 1 1 calc R U . . .
C64B C 0.5498(5) 0.4786(10) 0.7891(2) 0.272(10) Uani 1 1 d D U . . .
H64D H 0.527633 0.485692 0.790601 0.408 Uiso 1 1 calc R U . . .
H64E H 0.556784 0.440058 0.797587 0.408 Uiso 1 1 calc R U . . .
H64F H 0.560817 0.521635 0.792815 0.408 Uiso 1 1 calc R U . . .
C65B C 0.5887(4) 0.4499(13) 0.7655(4) 0.358(15) Uani 1 1 d D U . . .
H65D H 0.591592 0.438516 0.751719 0.536 Uiso 1 1 calc R U . . .
H65E H 0.600243 0.492534 0.768822 0.536 Uiso 1 1 calc R U . . .
H65F H 0.596211 0.410957 0.773594 0.536 Uiso 1 1 calc R U . . .
O27B O 0.5082(2) 0.5701(5) 0.71426(14) 0.161(3) Uani 1 1 d D U . . .
O28B O 0.5551(2) 0.6160(6) 0.71564(14) 0.162(3) Uani 1 1 d D U . . .
C66B C 0.5351(3) 0.5778(8) 0.7083(2) 0.165(5) Uani 1 1 d D U . . .
C67B C 0.5460(4) 0.5241(8) 0.6932(2) 0.200(6) Uani 1 1 d D U . . .
C68B C 0.5211(5) 0.5144(10) 0.6784(3) 0.262(9) Uani 1 1 d D U . . .
H68D H 0.517627 0.558539 0.671392 0.394 Uiso 1 1 calc R U . . .
H68E H 0.526946 0.477763 0.669258 0.394 Uiso 1 1 calc R U . . .
H68F H 0.502129 0.500618 0.684848 0.394 Uiso 1 1 calc R U . . .
C69B C 0.5511(6) 0.4576(9) 0.7038(3) 0.288(11) Uani 1 1 d D U . . .
H69D H 0.567608 0.463862 0.713604 0.432 Uiso 1 1 calc R U . . .
H69E H 0.532118 0.443849 0.710171 0.432 Uiso 1 1 calc R U . . .
H69F H 0.556935 0.420994 0.694581 0.432 Uiso 1 1 calc R U . . .
C70B C 0.5742(4) 0.5485(10) 0.6835(3) 0.263(9) Uani 1 1 d D U . . .
H70D H 0.569838 0.592605 0.676623 0.395 Uiso 1 1 calc R U . . .
H70E H 0.590707 0.555856 0.693220 0.395 Uiso 1 1 calc R U . . .
H70F H 0.580634 0.512966 0.674080 0.395 Uiso 1 1 calc R U . . .
O29B O 0.4160(2) 0.5431(6) 0.7311(2) 0.208(4) Uani 1 1 d D U . . .
O30B O 0.4639(2) 0.5064(5) 0.7330(2) 0.200(4) Uani 1 1 d D U . . .
C71B C 0.4364(3) 0.4978(7) 0.7289(3) 0.211(7) Uani 1 1 d D U . . .
C72B C 0.4260(4) 0.4254(8) 0.7225(3) 0.245(8) Uani 1 1 d D U . . .
C73B C 0.4151(7) 0.4290(13) 0.7014(3) 0.372(14) Uani 1 1 d D U . . .
H73D H 0.432467 0.440763 0.693214 0.558 Uiso 1 1 calc R U . . .
H73E H 0.406549 0.383493 0.697404 0.558 Uiso 1 1 calc R U . . .
H73F H 0.399139 0.465152 0.699919 0.558 Uiso 1 1 calc R U . . .
C74B C 0.3988(4) 0.4077(9) 0.7337(4) 0.278(10) Uani 1 1 d D U . . .
H74D H 0.383317 0.444823 0.732009 0.417 Uiso 1 1 calc R U . . .
H74E H 0.390142 0.363155 0.728934 0.417 Uiso 1 1 calc R U . . .
H74F H 0.404613 0.403281 0.747463 0.417 Uiso 1 1 calc R U . . .
C75B C 0.4514(4) 0.3739(9) 0.7236(4) 0.320(13) Uani 1 1 d D U . . .
H75D H 0.468438 0.390430 0.715685 0.479 Uiso 1 1 calc R U . . .
H75E H 0.458602 0.368641 0.737133 0.479 Uiso 1 1 calc R U . . .
H75F H 0.444130 0.328515 0.718604 0.479 Uiso 1 1 calc R U . . .
O31B O 0.4227(2) 0.6319(6) 0.75907(15) 0.182(4) Uani 1 1 d D U . . .
O32B O 0.4703(2) 0.6003(6) 0.76496(13) 0.185(4) Uani 1 1 d D U . . .
C76B C 0.4435(3) 0.6120(10) 0.76973(18) 0.181(6) Uani 1 1 d D U . . .
C77B C 0.4360(4) 0.5937(11) 0.7907(2) 0.251(8) Uani 1 1 d D U . . .
C78B C 0.4267(7) 0.5177(11) 0.7889(4) 0.412(16) Uani 1 1 d D U . . .
H78D H 0.408215 0.513890 0.780499 0.618 Uiso 1 1 calc R U . . .
H78E H 0.443496 0.490961 0.783174 0.618 Uiso 1 1 calc R U . . .
H78F H 0.422450 0.498995 0.801808 0.618 Uiso 1 1 calc R U . . .
C79B C 0.4110(4) 0.6367(14) 0.7976(3) 0.310(12) Uani 1 1 d D U . . .
H79D H 0.393387 0.633573 0.788430 0.465 Uiso 1 1 calc R U . . .
H79E H 0.404904 0.620018 0.810415 0.465 Uiso 1 1 calc R U . . .
H79F H 0.417820 0.685584 0.798602 0.465 Uiso 1 1 calc R U . . .
C80B C 0.4633(4) 0.5945(17) 0.8032(2) 0.354(14) Uani 1 1 d D U . . .
H80D H 0.479134 0.564455 0.797624 0.531 Uiso 1 1 calc R U . . .
H80E H 0.471127 0.642600 0.804311 0.531 Uiso 1 1 calc R U . . .
H80F H 0.458211 0.577034 0.816125 0.531 Uiso 1 1 calc R U . . .
N1B N 0.5138(2) 0.6148(7) 0.60933(14) 0.147(4) Uani 1 1 d . U . . .
C81B C 0.5362(3) 0.6303(8) 0.62107(17) 0.137(4) Uani 1 1 d . U . . .
H81B H 0.556202 0.614415 0.618056 0.165 Uiso 1 1 calc R U . . .
C82B C 0.5327(3) 0.6688(7) 0.63786(15) 0.133(4) Uani 1 1 d . U . . .
H82B H 0.550084 0.677929 0.646130 0.160 Uiso 1 1 calc R U . . .
C83B C 0.5049(3) 0.6937(8) 0.64262(16) 0.132(4) Uani 1 1 d . U . . .
C84B C 0.4813(3) 0.6815(9) 0.62956(19) 0.170(5) Uani 1 1 d . U . . .
H84B H 0.461395 0.699490 0.632111 0.204 Uiso 1 1 calc R U . . .
C85B C 0.4858(3) 0.6425(9) 0.61223(17) 0.159(5) Uani 1 1 d . U . . .
H85B H 0.469455 0.636088 0.602940 0.191 Uiso 1 1 calc R U . . .
C86B C 0.5001(3) 0.7331(8) 0.66147(17) 0.132(4) Uani 1 1 d . U . . .
C87B C 0.5156(3) 0.7166(8) 0.67678(18) 0.136(4) Uani 1 1 d . U . . .
H87B H 0.530670 0.680740 0.675759 0.163 Uiso 1 1 calc R U . . .
C88B C 0.5121(3) 0.7475(7) 0.69474(19) 0.145(4) Uani 1 1 d . U . . .
H88B H 0.525677 0.736288 0.705317 0.174 Uiso 1 1 calc R U . . .
C89B C 0.4885(4) 0.7949(8) 0.69715(19) 0.143(4) Uani 1 1 d . U . . .
C90B C 0.4723(4) 0.8127(9) 0.6814(2) 0.168(5) Uani 1 1 d . U . . .
H90B H 0.456000 0.845662 0.682477 0.201 Uiso 1 1 calc R U . . .
C91B C 0.4784(4) 0.7844(9) 0.66356(19) 0.164(5) Uani 1 1 d . U . . .
H91B H 0.467299 0.800890 0.652373 0.197 Uiso 1 1 calc R U . . .
C92B C 0.4829(4) 0.8300(9) 0.7153(2) 0.178(6) Uani 1 1 d . U . . .
H92C H 0.495518 0.873266 0.715671 0.214 Uiso 1 1 calc R U . . .
H92D H 0.461056 0.844796 0.715111 0.214 Uiso 1 1 calc R U . . .
N2B N 0.4886(3) 0.7944(7) 0.73228(15) 0.169(4) Uani 1 1 d . U . . .
H2BA H 0.508945 0.783209 0.732641 0.203 Uiso 1 1 calc R U . . .
H2BB H 0.478012 0.753267 0.731426 0.203 Uiso 1 1 calc R U . . .
C93B C 0.4814(4) 0.8266(8) 0.75172(18) 0.168(5) Uani 1 1 d . U . . .
H93C H 0.493091 0.871127 0.752921 0.201 Uiso 1 1 calc R U . . .
H93D H 0.459294 0.838799 0.751543 0.201 Uiso 1 1 calc R U . . .
C94B C 0.4878(6) 0.7866(12) 0.7686(2) 0.276(9) Uani 1 1 d . U . . .
H94C H 0.509562 0.771136 0.768583 0.331 Uiso 1 1 calc R U . . .
H94D H 0.474687 0.744130 0.768330 0.331 Uiso 1 1 calc R U . . .
C95B C 0.4820(6) 0.8287(12) 0.7878(2) 0.258(9) Uani 1 1 d . U . . .
H95C H 0.489053 0.877351 0.785617 0.310 Uiso 1 1 calc R U . . .
H95D H 0.459401 0.830950 0.789339 0.310 Uiso 1 1 calc R U . . .
C96B C 0.4953(7) 0.8062(16) 0.8063(3) 0.373(12) Uani 1 1 d . U . . .
H96C H 0.497524 0.754768 0.804862 0.447 Uiso 1 1 calc R U . . .
H96D H 0.516449 0.825196 0.806369 0.447 Uiso 1 1 calc R U . . .
C97B C 0.4856(4) 0.8153(11) 0.82569(19) 0.367(11) Uani 1 1 d G U . . .
C98B C 0.4717(5) 0.8776(10) 0.8313(2) 0.398(12) Uani 1 1 d G U . . .
H98B H 0.468596 0.914240 0.822057 0.478 Uiso 1 1 calc R U . . .
C99B C 0.4624(5) 0.8863(10) 0.8503(2) 0.347(12) Uani 1 1 d G U . . .
H99B H 0.452960 0.928873 0.854128 0.416 Uiso 1 1 calc R U . . .
CX0B C 0.4670(5) 0.8327(11) 0.86379(18) 0.376(13) Uani 1 1 d G U . . .
HX0B H 0.460658 0.838656 0.876815 0.451 Uiso 1 1 calc R U . . .
CX1B C 0.4809(5) 0.7704(9) 0.8582(3) 0.354(12) Uani 1 1 d G U . . .
HX1B H 0.483992 0.733805 0.867432 0.425 Uiso 1 1 calc R U . . .
CX2B C 0.4902(5) 0.7617(9) 0.8392(3) 0.366(12) Uani 1 1 d G U . . .
HX2B H 0.499628 0.719171 0.835361 0.439 Uiso 1 1 calc R U . . .
F1C F 0.73287(14) 0.0276(4) 0.59122(9) 0.133(2) Uani 1 1 d . U . . .
F2C F 0.76983(15) 0.0306(4) 0.56094(9) 0.139(2) Uani 1 1 d . U . . .
F3C F 0.80012(15) 0.1469(4) 0.55184(9) 0.144(2) Uani 1 1 d . U . . .
F4C F 0.85178(14) 0.1688(4) 0.57313(9) 0.144(2) Uani 1 1 d . U . . .
F5C F 0.84605(13) 0.2369(4) 0.60649(8) 0.138(2) Uani 1 1 d . U . . .
F6C F 0.83580(13) 0.1699(4) 0.63988(8) 0.134(2) Uani 1 1 d . U . . .
F7C F 0.77798(14) 0.1209(4) 0.64744(8) 0.132(2) Uani 1 1 d . U . . .
F8C F 0.75624(13) 0.0095(4) 0.62761(9) 0.1281(19) Uani 1 1 d . U . . .
O1C O 0.6938(3) -0.0625(7) 0.57052(15) 0.197(4) Uani 1 1 d D U . . .
O2C O 0.6824(2) -0.0497(6) 0.60097(15) 0.183(4) Uani 1 1 d D U . . .
C1C C 0.6761(3) -0.0694(10) 0.5844(2) 0.191(6) Uani 1 1 d D U . . .
C2C C 0.6441(3) -0.0995(10) 0.5801(2) 0.235(8) Uani 1 1 d D U . . .
C3C C 0.6471(4) -0.1754(9) 0.5762(3) 0.277(10) Uani 1 1 d D U . . .
H3CA H 0.656676 -0.198535 0.587562 0.415 Uiso 1 1 calc R U . . .
H3CB H 0.626670 -0.195494 0.573588 0.415 Uiso 1 1 calc R U . . .
H3CC H 0.659965 -0.182347 0.564863 0.415 Uiso 1 1 calc R U . . .
C4C C 0.6297(4) -0.0642(12) 0.5631(3) 0.319(13) Uani 1 1 d D U . . .
H4CA H 0.627745 -0.013913 0.565730 0.478 Uiso 1 1 calc R U . . .
H4CB H 0.642515 -0.071022 0.551691 0.478 Uiso 1 1 calc R U . . .
H4CC H 0.609220 -0.084169 0.560416 0.478 Uiso 1 1 calc R U . . .
C5C C 0.6245(4) -0.0901(13) 0.5979(3) 0.325(12) Uani 1 1 d D U . . .
H5CA H 0.622322 -0.039953 0.600643 0.487 Uiso 1 1 calc R U . . .
H5CB H 0.604145 -0.110658 0.595310 0.487 Uiso 1 1 calc R U . . .
H5CC H 0.634410 -0.113490 0.609059 0.487 Uiso 1 1 calc R U . . .
O3C O 0.7550(3) -0.0926(6) 0.57628(16) 0.180(3) Uani 1 1 d D U . . .
O4C O 0.7400(2) -0.1052(5) 0.60650(14) 0.168(3) Uani 1 1 d D U . . .
C6C C 0.7543(4) -0.1249(7) 0.5921(2) 0.175(5) Uani 1 1 d D U . . .
C7C C 0.7715(4) -0.1943(7) 0.5940(3) 0.241(8) Uani 1 1 d D U . . .
C8C C 0.7977(4) -0.1996(11) 0.5806(4) 0.316(12) Uani 1 1 d D U . . .
H8CA H 0.813022 -0.163660 0.584005 0.474 Uiso 1 1 calc R U . . .
H8CB H 0.807099 -0.246172 0.581887 0.474 Uiso 1 1 calc R U . . .
H8CC H 0.790211 -0.192617 0.567207 0.474 Uiso 1 1 calc R U . . .
C9C C 0.7481(4) -0.2468(9) 0.5896(5) 0.373(16) Uani 1 1 d D U . . .
H9CA H 0.731157 -0.241834 0.598637 0.559 Uiso 1 1 calc R U . . .
H9CB H 0.740187 -0.240149 0.576215 0.559 Uiso 1 1 calc R U . . .
H9CC H 0.757075 -0.293704 0.590896 0.559 Uiso 1 1 calc R U . . .
C10C C 0.7857(7) -0.2042(14) 0.6138(3) 0.396(16) Uani 1 1 d D U . . .
H10G H 0.801325 -0.167959 0.616233 0.594 Uiso 1 1 calc R U . . .
H10H H 0.769770 -0.200665 0.623589 0.594 Uiso 1 1 calc R U . . .
H10I H 0.795382 -0.250605 0.614623 0.594 Uiso 1 1 calc R U . . .
O5C O 0.7519(2) 0.0162(6) 0.52114(13) 0.172(3) Uani 1 1 d D U . . .
O6C O 0.7325(3) -0.0613(6) 0.54080(16) 0.194(4) Uani 1 1 d D U . . .
C11C C 0.7391(4) -0.0415(8) 0.52426(19) 0.188(6) Uani 1 1 d D U . . .
C12C C 0.7311(4) -0.0875(9) 0.5067(2) 0.217(7) Uani 1 1 d D U . . .
C13C C 0.7360(5) -0.0472(10) 0.4884(2) 0.263(9) Uani 1 1 d D U . . .
H13H H 0.757718 -0.033423 0.487779 0.395 Uiso 1 1 calc R U . . .
H13I H 0.730523 -0.076560 0.477161 0.395 Uiso 1 1 calc R U . . .
H13J H 0.723087 -0.005089 0.488303 0.395 Uiso 1 1 calc R U . . .
C14C C 0.6984(4) -0.1081(12) 0.5076(3) 0.272(10) Uani 1 1 d D U . . .
H14J H 0.685470 -0.066013 0.507064 0.408 Uiso 1 1 calc R U . . .
H14K H 0.693120 -0.138659 0.496581 0.408 Uiso 1 1 calc R U . . .
H14L H 0.694971 -0.133195 0.519817 0.408 Uiso 1 1 calc R U . . .
C15C C 0.7516(5) -0.1500(10) 0.5076(3) 0.282(10) Uani 1 1 d D U . . .
H15G H 0.773090 -0.135001 0.506961 0.423 Uiso 1 1 calc R U . . .
H15H H 0.748476 -0.175440 0.519756 0.423 Uiso 1 1 calc R U . . .
H15I H 0.746624 -0.180905 0.496520 0.423 Uiso 1 1 calc R U . . .
O7C O 0.73830(19) 0.1368(5) 0.54035(12) 0.143(3) Uani 1 1 d D U . . .
O8C O 0.7081(2) 0.0611(6) 0.55503(14) 0.167(3) Uani 1 1 d D U . . .
C16C C 0.7128(3) 0.1151(7) 0.5453(2) 0.151(4) Uani 1 1 d D U . . .
C17C C 0.6839(3) 0.1516(7) 0.53743(19) 0.167(5) Uani 1 1 d D U . . .
C18C C 0.6912(4) 0.2237(7) 0.5313(2) 0.191(6) Uani 1 1 d D U . . .
H18G H 0.706750 0.222343 0.521268 0.286 Uiso 1 1 calc R U . . .
H18H H 0.672471 0.246227 0.526071 0.286 Uiso 1 1 calc R U . . .
H18I H 0.699108 0.250373 0.542552 0.286 Uiso 1 1 calc R U . . .
C19C C 0.6605(4) 0.1560(12) 0.5525(2) 0.245(9) Uani 1 1 d D U . . .
H19J H 0.655222 0.108595 0.556866 0.367 Uiso 1 1 calc R U . . .
H19K H 0.668634 0.183146 0.563604 0.367 Uiso 1 1 calc R U . . .
H19L H 0.641998 0.179001 0.547123 0.367 Uiso 1 1 calc R U . . .
C20C C 0.6723(4) 0.1092(8) 0.5206(2) 0.217(8) Uani 1 1 d D U . . .
H20G H 0.667619 0.061556 0.525028 0.326 Uiso 1 1 calc R U . . .
H20H H 0.653528 0.130829 0.515129 0.326 Uiso 1 1 calc R U . . .
H20I H 0.687972 0.107234 0.510663 0.326 Uiso 1 1 calc R U . . .
O9C O 0.8299(2) 0.1775(7) 0.51686(12) 0.194(4) Uani 1 1 d D U . . .
O10C O 0.7827(2) 0.1358(5) 0.51328(12) 0.161(3) Uani 1 1 d D U . . .
C21C C 0.8057(3) 0.1673(9) 0.50733(17) 0.184(6) Uani 1 1 d D U . . .
C22C C 0.8036(4) 0.1947(9) 0.48664(16) 0.211(7) Uani 1 1 d D U . . .
C23C C 0.8156(7) 0.1371(11) 0.4745(2) 0.362(15) Uani 1 1 d D U . . .
H23H H 0.803389 0.094599 0.476493 0.543 Uiso 1 1 calc R U . . .
H23I H 0.814154 0.150644 0.460729 0.543 Uiso 1 1 calc R U . . .
H23J H 0.837160 0.127883 0.478161 0.543 Uiso 1 1 calc R U . . .
C24C C 0.8197(6) 0.2609(12) 0.4850(3) 0.360(15) Uani 1 1 d D U . . .
H24H H 0.810264 0.295601 0.493550 0.540 Uiso 1 1 calc R U . . .
H24I H 0.841375 0.254569 0.488974 0.540 Uiso 1 1 calc R U . . .
H24J H 0.818369 0.277329 0.471541 0.540 Uiso 1 1 calc R U . . .
C25C C 0.7704(4) 0.2036(16) 0.4805(3) 0.355(14) Uani 1 1 d D U . . .
H25H H 0.759656 0.158648 0.481637 0.532 Uiso 1 1 calc R U . . .
H25I H 0.760737 0.238309 0.488951 0.532 Uiso 1 1 calc R U . . .
H25J H 0.769039 0.219805 0.466990 0.532 Uiso 1 1 calc R U . . .
O11C O 0.8546(2) 0.0738(7) 0.54271(15) 0.195(4) Uani 1 1 d D U . . .
O12C O 0.8112(2) 0.0254(5) 0.53252(14) 0.162(3) Uani 1 1 d D U . . .
C26C C 0.8397(3) 0.0220(8) 0.5357(2) 0.181(5) Uani 1 1 d D U . . .
C27C C 0.8565(4) -0.0421(9) 0.5279(3) 0.251(8) Uani 1 1 d D U . . .
C28C C 0.8893(4) -0.0454(13) 0.5345(4) 0.315(12) Uani 1 1 d D U . . .
H28H H 0.890565 -0.047238 0.548779 0.473 Uiso 1 1 calc R U . . .
H28I H 0.898928 -0.087400 0.529165 0.473 Uiso 1 1 calc R U . . .
H28J H 0.900149 -0.003572 0.529996 0.473 Uiso 1 1 calc R U . . .
C29C C 0.8537(6) -0.0392(15) 0.5067(3) 0.376(16) Uani 1 1 d D U . . .
H29H H 0.863509 0.003681 0.502015 0.565 Uiso 1 1 calc R U . . .
H29I H 0.863932 -0.080175 0.501126 0.565 Uiso 1 1 calc R U . . .
H29J H 0.831926 -0.039305 0.502678 0.565 Uiso 1 1 calc R U . . .
C30C C 0.8416(6) -0.1073(11) 0.5348(4) 0.365(14) Uani 1 1 d D U . . .
H30H H 0.843352 -0.109543 0.549077 0.547 Uiso 1 1 calc R U . . .
H30I H 0.819812 -0.107238 0.530792 0.547 Uiso 1 1 calc R U . . .
H30J H 0.851818 -0.148109 0.529239 0.547 Uiso 1 1 calc R U . . .
O13C O 0.90718(19) 0.2392(6) 0.56516(12) 0.170(3) Uani 1 1 d D U . . .
O14C O 0.8837(2) 0.2036(8) 0.53835(13) 0.202(4) Uani 1 1 d D U . . .
C31C C 0.9071(3) 0.2221(10) 0.54770(18) 0.181(5) Uani 1 1 d D U . . .
C32C C 0.9371(3) 0.2345(10) 0.5371(2) 0.202(6) Uani 1 1 d D U . . .
C33C C 0.9603(4) 0.1866(12) 0.5466(3) 0.302(11) Uani 1 1 d D U . . .
H33G H 0.953944 0.137807 0.544614 0.453 Uiso 1 1 calc R U . . .
H33H H 0.980458 0.194027 0.540807 0.453 Uiso 1 1 calc R U . . .
H33I H 0.961775 0.196775 0.560554 0.453 Uiso 1 1 calc R U . . .
C34C C 0.9480(4) 0.3063(10) 0.5405(3) 0.263(9) Uani 1 1 d D U . . .
H34J H 0.952208 0.313127 0.554458 0.395 Uiso 1 1 calc R U . . .
H34K H 0.966831 0.314337 0.533329 0.395 Uiso 1 1 calc R U . . .
H34L H 0.932089 0.339583 0.536056 0.395 Uiso 1 1 calc R U . . .
C35C C 0.9308(4) 0.2250(13) 0.5161(2) 0.273(10) Uani 1 1 d D U . . .
H35J H 0.923584 0.177117 0.513651 0.409 Uiso 1 1 calc R U . . .
H35K H 0.915016 0.258480 0.511705 0.409 Uiso 1 1 calc R U . . .
H35L H 0.949758 0.233234 0.508978 0.409 Uiso 1 1 calc R U . . .
O15C O 0.8532(2) 0.3146(5) 0.57260(12) 0.147(3) Uani 1 1 d D U . . .
O16C O 0.8308(2) 0.2696(6) 0.54609(14) 0.170(3) Uani 1 1 d D U . . .
C36C C 0.8393(3) 0.3195(7) 0.55659(18) 0.153(4) Uani 1 1 d D U . . .
C37C C 0.8360(3) 0.3919(7) 0.5475(2) 0.175(5) Uani 1 1 d D U . . .
C38C C 0.8369(5) 0.4396(10) 0.5643(3) 0.289(11) Uani 1 1 d D U . . .
H38J H 0.855928 0.431918 0.571986 0.433 Uiso 1 1 calc R U . . .
H38K H 0.836102 0.488238 0.559788 0.433 Uiso 1 1 calc R U . . .
H38L H 0.819139 0.430257 0.572487 0.433 Uiso 1 1 calc R U . . .
C39C C 0.8077(4) 0.4018(11) 0.5357(2) 0.244(9) Uani 1 1 d D U . . .
H39G H 0.807710 0.369561 0.524567 0.366 Uiso 1 1 calc R U . . .
H39H H 0.789786 0.392279 0.543614 0.366 Uiso 1 1 calc R U . . .
H39I H 0.806750 0.450261 0.530915 0.366 Uiso 1 1 calc R U . . .
C40C C 0.8627(4) 0.4027(10) 0.5344(3) 0.258(10) Uani 1 1 d D U . . .
H40H H 0.882021 0.396463 0.541939 0.387 Uiso 1 1 calc R U . . .
H40I H 0.861681 0.368517 0.523807 0.387 Uiso 1 1 calc R U . . .
H40J H 0.861928 0.450291 0.529046 0.387 Uiso 1 1 calc R U . . .
O17C O 0.8789(2) 0.3374(6) 0.62666(13) 0.192(4) Uani 1 1 d D U . . .
O18C O 0.90101(19) 0.3130(6) 0.59924(13) 0.161(3) Uani 1 1 d D U . . .
C41C C 0.8965(3) 0.3511(7) 0.61316(19) 0.162(5) Uani 1 1 d D U . . .
C42C C 0.9154(3) 0.4178(8) 0.6148(2) 0.198(6) Uani 1 1 d D U . . .
C43C C 0.9386(5) 0.4057(12) 0.6308(3) 0.316(13) Uani 1 1 d D U . . .
H43G H 0.951551 0.365574 0.627594 0.473 Uiso 1 1 calc R U . . .
H43H H 0.951443 0.447599 0.632518 0.473 Uiso 1 1 calc R U . . .
H43I H 0.927970 0.396049 0.642972 0.473 Uiso 1 1 calc R U . . .
C44C C 0.8948(4) 0.4771(9) 0.6184(3) 0.259(9) Uani 1 1 d D U . . .
H44G H 0.880196 0.482263 0.607401 0.388 Uiso 1 1 calc R U . . .
H44H H 0.883542 0.468511 0.630329 0.388 Uiso 1 1 calc R U . . .
H44I H 0.907016 0.520061 0.619876 0.388 Uiso 1 1 calc R U . . .
C45C C 0.9327(4) 0.4307(10) 0.5964(2) 0.231(8) Uani 1 1 d D U . . .
H45H H 0.946441 0.390986 0.593999 0.347 Uiso 1 1 calc R U . . .
H45I H 0.918087 0.435799 0.585386 0.347 Uiso 1 1 calc R U . . .
H45J H 0.944935 0.473691 0.597812 0.347 Uiso 1 1 calc R U . . .
O19C O 0.89494(19) 0.1979(6) 0.63109(12) 0.168(3) Uani 1 1 d D U . . .
O20C O 0.90117(18) 0.1680(6) 0.60046(13) 0.162(3) Uani 1 1 d D U . . .
C46C C 0.9085(3) 0.1662(8) 0.61800(19) 0.164(5) Uani 1 1 d D U . . .
C47C C 0.9381(3) 0.1305(9) 0.6244(2) 0.206(6) Uani 1 1 d D U . . .
C48C C 0.9321(5) 0.0861(14) 0.6418(3) 0.354(15) Uani 1 1 d D U . . .
H48G H 0.917546 0.048846 0.638137 0.530 Uiso 1 1 calc R U . . .
H48H H 0.951479 0.065200 0.646540 0.530 Uiso 1 1 calc R U . . .
H48I H 0.923408 0.115154 0.652018 0.530 Uiso 1 1 calc R U . . .
C49C C 0.9600(4) 0.1868(11) 0.6298(4) 0.348(14) Uani 1 1 d D U . . .
H49G H 0.951902 0.214250 0.640545 0.522 Uiso 1 1 calc R U . . .
H49H H 0.979828 0.166023 0.633823 0.522 Uiso 1 1 calc R U . . .
H49I H 0.962977 0.217434 0.618537 0.522 Uiso 1 1 calc R U . . .
C50C C 0.9497(6) 0.0876(14) 0.6081(3) 0.349(14) Uani 1 1 d D U . . .
H50G H 0.934760 0.050647 0.604815 0.523 Uiso 1 1 calc R U . . .
H50H H 0.952563 0.117606 0.596715 0.523 Uiso 1 1 calc R U . . .
H50I H 0.969413 0.066195 0.612001 0.523 Uiso 1 1 calc R U . . .
O21C O 0.8427(2) 0.2029(6) 0.67881(12) 0.188(4) Uani 1 1 d D U . . .
O22C O 0.8705(2) 0.2664(6) 0.66043(13) 0.181(4) Uani 1 1 d D U . . .
C51C C 0.8640(3) 0.2421(8) 0.67595(16) 0.154(5) Uani 1 1 d D U . . .
C52C C 0.8816(3) 0.2654(9) 0.69404(19) 0.201(6) Uani 1 1 d D U . . .
C53C C 0.8818(6) 0.2042(12) 0.7077(3) 0.350(14) Uani 1 1 d D U . . .
H53G H 0.860573 0.190671 0.710437 0.525 Uiso 1 1 calc R U . . .
H53H H 0.892446 0.164629 0.701790 0.525 Uiso 1 1 calc R U . . .
H53I H 0.892503 0.217291 0.719921 0.525 Uiso 1 1 calc R U . . .
C54C C 0.8627(4) 0.3203(12) 0.7035(3) 0.307(11) Uani 1 1 d D U . . .
H54G H 0.842462 0.301030 0.706446 0.461 Uiso 1 1 calc R U . . .
H54H H 0.873114 0.335368 0.715669 0.461 Uiso 1 1 calc R U . . .
H54I H 0.860269 0.360529 0.694781 0.461 Uiso 1 1 calc R U . . .
C55C C 0.9123(3) 0.2893(12) 0.6892(2) 0.250(10) Uani 1 1 d D U . . .
H55G H 0.923434 0.250982 0.682990 0.375 Uiso 1 1 calc R U . . .
H55H H 0.910581 0.329069 0.680172 0.375 Uiso 1 1 calc R U . . .
H55I H 0.923425 0.303908 0.701061 0.375 Uiso 1 1 calc R U . . .
O23C O 0.7932(2) 0.2556(6) 0.65815(15) 0.160(3) Uani 1 1 d D U . . .
O24C O 0.8194(2) 0.3057(5) 0.63593(13) 0.166(3) Uani 1 1 d D U . . .
C56C C 0.7972(3) 0.3044(7) 0.6469(2) 0.150(4) Uani 1 1 d D U . . .
C57C C 0.7748(4) 0.3649(8) 0.6472(2) 0.210(6) Uani 1 1 d D U . . .
C58C C 0.7608(7) 0.3693(16) 0.6669(3) 0.429(18) Uani 1 1 d D U . . .
H58G H 0.750034 0.325354 0.669603 0.644 Uiso 1 1 calc R U . . .
H58H H 0.777058 0.376978 0.676773 0.644 Uiso 1 1 calc R U . . .
H58I H 0.746161 0.408326 0.667039 0.644 Uiso 1 1 calc R U . . .
C59C C 0.7501(5) 0.3519(14) 0.6327(4) 0.352(15) Uani 1 1 d D U . . .
H59G H 0.740250 0.306885 0.635430 0.527 Uiso 1 1 calc R U . . .
H59H H 0.734846 0.389561 0.633257 0.527 Uiso 1 1 calc R U . . .
H59I H 0.758838 0.350532 0.619689 0.527 Uiso 1 1 calc R U . . .
C60C C 0.7905(6) 0.4317(10) 0.6439(5) 0.410(17) Uani 1 1 d D U . . .
H60G H 0.806755 0.438293 0.653904 0.616 Uiso 1 1 calc R U . . .
H60H H 0.799646 0.431158 0.631025 0.616 Uiso 1 1 calc R U . . .
H60I H 0.775654 0.470187 0.644594 0.616 Uiso 1 1 calc R U . . .
O25C O 0.7562(2) 0.0655(6) 0.68141(13) 0.183(4) Uani 1 1 d D U . . .
O26C O 0.7866(3) 0.1564(7) 0.68567(13) 0.203(4) Uani 1 1 d D U . . .
C61C C 0.7664(3) 0.1158(8) 0.69125(16) 0.171(5) Uani 1 1 d D U . . .
C62C C 0.7554(4) 0.1251(9) 0.71186(17) 0.204(6) Uani 1 1 d D U . . .
C63C C 0.7510(5) 0.0547(9) 0.7208(2) 0.257(9) Uani 1 1 d D U . . .
H63G H 0.770780 0.029993 0.721627 0.386 Uiso 1 1 calc R U . . .
H63H H 0.742999 0.060323 0.733939 0.386 Uiso 1 1 calc R U . . .
H63I H 0.736344 0.027442 0.712823 0.386 Uiso 1 1 calc R U . . .
C64C C 0.7251(5) 0.1605(14) 0.7109(3) 0.318(12) Uani 1 1 d D U . . .
H64G H 0.710482 0.131834 0.703323 0.477 Uiso 1 1 calc R U . . .
H64H H 0.717599 0.166714 0.724136 0.477 Uiso 1 1 calc R U . . .
H64I H 0.727260 0.206440 0.704713 0.477 Uiso 1 1 calc R U . . .
C65C C 0.7785(5) 0.1666(12) 0.7233(2) 0.291(11) Uani 1 1 d D U . . .
H65G H 0.798205 0.141714 0.723601 0.437 Uiso 1 1 calc R U . . .
H65H H 0.781024 0.212542 0.717148 0.437 Uiso 1 1 calc R U . . .
H65I H 0.771363 0.172816 0.736570 0.437 Uiso 1 1 calc R U . . .
O27C O 0.7956(2) -0.0107(5) 0.65840(14) 0.167(3) Uani 1 1 d D U . . .
O28C O 0.8282(2) 0.0750(6) 0.66672(15) 0.165(3) Uani 1 1 d D U . . .
C66C C 0.8212(3) 0.0126(7) 0.6645(2) 0.166(5) Uani 1 1 d D U . . .
C67C C 0.8437(3) -0.0427(9) 0.6719(2) 0.209(6) Uani 1 1 d D U . . .
C68C C 0.8352(5) -0.1107(9) 0.6624(3) 0.268(9) Uani 1 1 d D U . . .
H68G H 0.837169 -0.106364 0.648290 0.401 Uiso 1 1 calc R U . . .
H68H H 0.848969 -0.147769 0.667314 0.401 Uiso 1 1 calc R U . . .
H68I H 0.813885 -0.122661 0.665375 0.401 Uiso 1 1 calc R U . . .
C69C C 0.8411(6) -0.0464(13) 0.6935(2) 0.342(14) Uani 1 1 d D U . . .
H69G H 0.819947 -0.059162 0.696688 0.513 Uiso 1 1 calc R U . . .
H69H H 0.855340 -0.081873 0.698678 0.513 Uiso 1 1 calc R U . . .
H69I H 0.846150 -0.000635 0.699166 0.513 Uiso 1 1 calc R U . . .
C70C C 0.8757(4) -0.0233(11) 0.6670(4) 0.273(10) Uani 1 1 d D U . . .
H70G H 0.877354 -0.020879 0.652830 0.410 Uiso 1 1 calc R U . . .
H70H H 0.880781 0.022460 0.672708 0.410 Uiso 1 1 calc R U . . .
H70I H 0.889972 -0.058778 0.672221 0.410 Uiso 1 1 calc R U . . .
O29C O 0.7056(2) -0.0696(6) 0.63653(15) 0.173(3) Uani 1 1 d D U . . .
O30C O 0.7357(2) -0.0467(6) 0.66148(14) 0.186(4) Uani 1 1 d D U . . .
C71C C 0.7161(3) -0.0835(8) 0.6530(2) 0.173(5) Uani 1 1 d D U . . .
C72C C 0.7023(4) -0.1448(8) 0.6643(2) 0.216(7) Uani 1 1 d D U . . .
C73C C 0.6786(5) -0.1828(11) 0.6519(3) 0.288(11) Uani 1 1 d D U . . .
H73G H 0.688482 -0.202633 0.640440 0.432 Uiso 1 1 calc R U . . .
H73H H 0.669520 -0.220687 0.659453 0.432 Uiso 1 1 calc R U . . .
H73I H 0.662501 -0.149885 0.647650 0.432 Uiso 1 1 calc R U . . .
C74C C 0.6880(5) -0.1147(10) 0.6816(2) 0.283(11) Uani 1 1 d D U . . .
H74G H 0.671872 -0.081492 0.677421 0.425 Uiso 1 1 calc R U . . .
H74H H 0.678829 -0.152353 0.689211 0.425 Uiso 1 1 calc R U . . .
H74I H 0.703600 -0.090237 0.689522 0.425 Uiso 1 1 calc R U . . .
C75C C 0.7271(5) -0.1959(11) 0.6695(4) 0.326(13) Uani 1 1 d D U . . .
H75G H 0.735959 -0.214559 0.657631 0.490 Uiso 1 1 calc R U . . .
H75H H 0.743157 -0.172369 0.677358 0.490 Uiso 1 1 calc R U . . .
H75I H 0.718386 -0.234485 0.677047 0.490 Uiso 1 1 calc R U . . .
O31C O 0.69774(18) 0.0635(5) 0.62281(14) 0.152(3) Uani 1 1 d D U . . .
O32C O 0.7179(2) 0.0868(6) 0.65146(14) 0.162(3) Uani 1 1 d D U . . .
C76C C 0.6975(3) 0.0957(7) 0.6387(2) 0.154(4) Uani 1 1 d D U . . .
C77C C 0.6710(3) 0.1479(8) 0.6413(2) 0.205(6) Uani 1 1 d D U . . .
C78C C 0.6544(5) 0.1601(15) 0.6223(3) 0.345(13) Uani 1 1 d D U . . .
H78G H 0.645807 0.115707 0.617423 0.518 Uiso 1 1 calc R U . . .
H78H H 0.637694 0.193865 0.624046 0.518 Uiso 1 1 calc R U . . .
H78I H 0.668822 0.178742 0.612834 0.518 Uiso 1 1 calc R U . . .
C79C C 0.6823(5) 0.2171(9) 0.6467(4) 0.332(13) Uani 1 1 d D U . . .
H79G H 0.694655 0.235824 0.636117 0.499 Uiso 1 1 calc R U . . .
H79H H 0.664822 0.248424 0.648832 0.499 Uiso 1 1 calc R U . . .
H79I H 0.695026 0.213895 0.658598 0.499 Uiso 1 1 calc R U . . .
C80C C 0.6522(5) 0.1158(12) 0.6563(4) 0.349(14) Uani 1 1 d D U . . .
H80G H 0.645264 0.069402 0.651886 0.523 Uiso 1 1 calc R U . . .
H80H H 0.664455 0.110982 0.668386 0.523 Uiso 1 1 calc R U . . .
H80I H 0.634251 0.145510 0.658621 0.523 Uiso 1 1 calc R U . . .
N1C N 0.6637(2) 0.4524(5) 0.55107(13) 0.118(3) Uani 1 1 d . U . . .
C81C C 0.6910(2) 0.4397(6) 0.54433(16) 0.112(3) Uani 1 1 d . U . . .
H81C H 0.696712 0.461100 0.532462 0.134 Uiso 1 1 calc R U . . .
C82C C 0.7115(3) 0.3971(7) 0.55370(18) 0.129(4) Uani 1 1 d . U . . .
H82C H 0.731342 0.390552 0.548466 0.155 Uiso 1 1 calc R U . . .
C83C C 0.7043(3) 0.3632(7) 0.57059(17) 0.116(3) Uani 1 1 d . U . . .
C84C C 0.6762(3) 0.3791(7) 0.57789(18) 0.127(4) Uani 1 1 d . U . . .
H84C H 0.670752 0.360299 0.590139 0.152 Uiso 1 1 calc R U . . .
C85C C 0.6555(3) 0.4215(7) 0.56804(17) 0.121(3) Uani 1 1 d . U . . .
H85C H 0.635563 0.429324 0.573025 0.145 Uiso 1 1 calc R U . . .
C86C C 0.7248(3) 0.3108(7) 0.57931(16) 0.112(3) Uani 1 1 d . U . . .
C87C C 0.7557(3) 0.3171(7) 0.57819(17) 0.125(4) Uani 1 1 d . U . . .
H87C H 0.764357 0.355830 0.571572 0.150 Uiso 1 1 calc R U . . .
C88C C 0.7745(3) 0.2675(7) 0.58659(16) 0.125(4) Uani 1 1 d . U . . .
H88C H 0.796143 0.274433 0.586478 0.150 Uiso 1 1 calc R U . . .
C89C C 0.7632(3) 0.2078(7) 0.59524(15) 0.113(3) Uani 1 1 d . U . . .
C90C C 0.7309(3) 0.2022(8) 0.59606(18) 0.134(4) Uani 1 1 d . U . . .
H90C H 0.721801 0.162120 0.601778 0.160 Uiso 1 1 calc R U . . .
C91C C 0.7130(3) 0.2541(8) 0.58867(18) 0.133(4) Uani 1 1 d . U . . .
H91C H 0.691362 0.250969 0.590040 0.160 Uiso 1 1 calc R U . . .
C92C C 0.7834(3) 0.1550(7) 0.60485(17) 0.130(4) Uani 1 1 d . U . . .
H92E H 0.798182 0.179889 0.613585 0.157 Uiso 1 1 calc R U . . .
H92F H 0.770509 0.124879 0.613102 0.157 Uiso 1 1 calc R U . . .
N2C N 0.8008(2) 0.1096(5) 0.59192(13) 0.125(3) Uani 1 1 d . U . . .
H2CA H 0.813350 0.136621 0.584634 0.150 Uiso 1 1 calc R U . . .
H2CB H 0.787411 0.087088 0.583645 0.150 Uiso 1 1 calc R U . . .
C93C C 0.8196(3) 0.0568(7) 0.60274(17) 0.126(4) Uani 1 1 d . U . . .
H93E H 0.834832 0.082217 0.611089 0.151 Uiso 1 1 calc R U . . .
H93F H 0.805913 0.030856 0.611481 0.151 Uiso 1 1 calc R U . . .
C94C C 0.8365(3) 0.0050(8) 0.5911(2) 0.155(5) Uani 1 1 d . U . . .
H94E H 0.821624 -0.024014 0.583497 0.186 Uiso 1 1 calc R U . . .
H94F H 0.849806 0.029700 0.581886 0.186 Uiso 1 1 calc R U . . .
C95C C 0.8554(4) -0.0403(10) 0.6038(3) 0.196(6) Uani 1 1 d . U . . .
H95E H 0.841527 -0.067099 0.612217 0.235 Uiso 1 1 calc R U . . .
H95F H 0.868416 -0.010127 0.612300 0.235 Uiso 1 1 calc R U . . .
C96C C 0.8758(5) -0.0911(11) 0.5938(3) 0.258(9) Uani 1 1 d . U . . .
H96E H 0.887893 -0.066697 0.583823 0.309 Uiso 1 1 calc R U . . .
H96F H 0.863281 -0.128072 0.587243 0.309 Uiso 1 1 calc R U . . .
C97C C 0.8988(7) -0.1258(12) 0.6104(3) 0.347(12) Uani 1 1 d G U . . .
C98C C 0.8855(5) -0.1760(14) 0.6222(4) 0.400(14) Uani 1 1 d G U . . .
H98C H 0.864457 -0.188279 0.620260 0.480 Uiso 1 1 calc R U . . .
C99C C 0.9030(8) -0.2082(13) 0.6369(4) 0.440(15) Uani 1 1 d G U . . .
H99C H 0.893973 -0.242445 0.644937 0.528 Uiso 1 1 calc R U . . .
CX0C C 0.9338(7) -0.1902(14) 0.6397(3) 0.450(16) Uani 1 1 d G U . . .
HX0C H 0.945799 -0.212143 0.649705 0.540 Uiso 1 1 calc R U . . .
CX1C C 0.9471(5) -0.1400(15) 0.6279(5) 0.436(15) Uani 1 1 d G U . . .
HX1C H 0.968110 -0.127675 0.629796 0.523 Uiso 1 1 calc R U . . .
CX2C C 0.9295(7) -0.1078(11) 0.6132(4) 0.399(13) Uani 1 1 d G U . . .
HX2C H 0.938594 -0.073508 0.605119 0.478 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1D O5D 1.977(8) . ?
Ni1D O18D 2.056(7) 3_666 ?
Ni1D O21D 2.098(9) 3_666 ?
Ni1D O3D 2.016(9) . ?
Ni1D O4D 1.959(7) . ?
Ni1D O2D 2.037(8) . ?
Ni2D O6D 2.070(8) . ?
Ni2D O9D 2.037(11) . ?
Ni2D O7D 2.008(10) . ?
Ni2D O3D 2.038(9) . ?
Ni2D O4D 1.974(8) . ?
Ni2D N1A 2.067(11) . ?
Ni3D O6D 2.062(9) . ?
Ni3D O9D 2.049(10) . ?
Ni3D O8D 2.014(9) . ?
Ni3D O10D 2.000(9) . ?
Ni3D O12D 1.908(7) . ?
Ni3D O13D 2.067(9) . ?
Ni4D O11D 2.040(8) . ?
Ni4D O14D 2.099(9) . ?
Ni4D O12D 1.977(6) . ?
Ni4D O13D 2.029(9) . ?
Ni4D O15D 2.003(10) . ?
Ni4D N1B 2.047(10) . ?
Ni5D O11D 1.989(8) . ?
Ni5D O14D 2.071(8) . ?
Ni5D O17D 2.008(8) . ?
Ni5D O19D 1.950(7) . ?
Ni5D O20D 2.025(8) . ?
Ni5D O16D 2.013(8) . ?
Ni6D O18D 2.071(8) . ?
Ni6D O21D 2.107(7) . ?
Ni6D O19D 1.963(6) . ?
Ni6D O20D 2.024(7) . ?
Ni6D O1D 2.008(8) 3_666 ?
Ni6D N1C 2.078(10) . ?
O5D C16D 1.233(13) . ?
O6D C16D 1.319(15) . ?
O9D H9DA 0.8498 . ?
O9D H9DB 0.8500 . ?
O7D C18D 1.242(17) . ?
O8D C18D 1.289(16) . ?
O10D C20D 1.285(14) . ?
O11D C20D 1.323(15) . ?
O14D H14A 0.8506 . ?
O14D H14B 0.8500 . ?
O17D C37D 1.256(12) . ?
O18D C37D 1.297(13) . ?
O21D H21A 0.8498 . ?
O21D H21B 0.8510 . ?
C16D C17D 1.538(16) . ?
C17D H17A 0.9800 . ?
C17D H17B 0.9800 . ?
C17D H17C 0.9800 . ?
C18D C19D 1.62(2) . ?
C19D H19A 0.9800 . ?
C19D H19B 0.9800 . ?
C19D H19C 0.9800 . ?
C20D C21D 1.561(18) . ?
C21D H21C 0.9800 . ?
C21D H21D 0.9800 . ?
C21D H21E 0.9800 . ?
C37D C38D 1.489(16) . ?
C38D H38A 0.9800 . ?
C38D H38B 0.9800 . ?
C38D H38C 0.9800 . ?
Cl1D C10D 1.696(11) . ?
O3D C6D 1.331(10) . ?
N1D C6D 1.331(11) . ?
N1D C10D 1.368(12) . ?
C6D C7D 1.401(12) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.306(12) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.369(13) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.373(14) . ?
Cl2D C15D 1.691(9) . ?
O4D C11D 1.364(10) . ?
N2D C11D 1.308(10) . ?
N2D C15D 1.395(10) . ?
C11D C12D 1.430(11) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.300(11) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.388(12) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.359(11) . ?
Cl3D C26D 1.693(11) . ?
O12D C22D 1.386(10) . ?
N3D C22D 1.314(11) . ?
N3D C26D 1.393(11) . ?
C22D C23D 1.438(12) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.309(12) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.370(13) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.370(13) . ?
Cl4D C31D 1.701(10) . ?
O13D C27D 1.342(11) . ?
N4D C27D 1.319(11) . ?
N4D C31D 1.386(12) . ?
C27D C28D 1.422(12) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.298(12) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.374(12) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.363(12) . ?
Cl5D C43D 1.713(9) . ?
O19D C39D 1.378(9) . ?
N5D C39D 1.318(10) . ?
N5D C43D 1.386(10) . ?
C39D C40D 1.442(10) . ?
C40D H40D 0.9500 . ?
C40D C41D 1.307(11) . ?
C41D H41D 0.9500 . ?
C41D C42D 1.362(11) . ?
C42D H42D 0.9500 . ?
C42D C43D 1.365(11) . ?
Cl6D C48D 1.696(9) . ?
O20D C44D 1.323(10) . ?
N6D C44D 1.316(10) . ?
N6D C48D 1.375(11) . ?
C44D C45D 1.422(11) . ?
C45D H45D 0.9500 . ?
C45D C46D 1.284(11) . ?
C46D H46D 0.9500 . ?
C46D C47D 1.384(12) . ?
C47D H47D 0.9500 . ?
C47D C48D 1.364(12) . ?
O1D C1D 1.263(9) . ?
O2D C1D 1.243(9) . ?
C1D C2D 1.523(11) . ?
C2D C3D 1.449(12) . ?
C2D C4D 1.476(12) . ?
C2D C5D 1.495(12) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
O15D C32D 1.248(10) . ?
O16D C32D 1.265(10) . ?
C32D C33D 1.510(11) . ?
C33D C34D 1.522(13) . ?
C33D C35D 1.465(13) . ?
C33D C36D 1.474(12) . ?
C34D H34A 0.9800 . ?
C34D H34B 0.9800 . ?
C34D H34C 0.9800 . ?
C35D H35A 0.9800 . ?
C35D H35B 0.9800 . ?
C35D H35C 0.9800 . ?
C36D H36A 0.9800 . ?
C36D H36B 0.9800 . ?
C36D H36C 0.9800 . ?
Cr1A F1A 1.890(8) . ?
Cr1A F8A 1.936(8) . ?
Cr1A O1A 1.947(11) . ?
Cr1A O4A 1.957(10) . ?
Cr1A O29A 1.951(13) . ?
Cr1A O31A 1.942(9) . ?
Cr2A F1A 1.898(7) . ?
Cr2A F2A 1.903(8) . ?
Cr2A O2A 1.889(12) . ?
Cr2A O3A 1.947(12) . ?
Cr2A O6A 1.954(12) . ?
Cr2A O8A 1.918(11) . ?
Cr3A F2A 1.887(8) . ?
Cr3A F3A 1.924(7) . ?
Cr3A O5A 1.900(11) . ?
Cr3A O7A 1.932(9) . ?
Cr3A O10A 1.958(12) . ?
Cr3A O12A 1.939(9) . ?
Cr4A F3A 1.906(8) . ?
Cr4A F4A 1.886(6) . ?
Cr4A O9A 1.955(9) . ?
Cr4A O11A 1.933(9) . ?
Cr4A O14A 1.949(10) . ?
Cr4A O16A 1.940(9) . ?
Cr5A F4A 1.975(6) . ?
Cr5A F5A 1.924(6) . ?
Cr5A O13A 1.996(9) . ?
Cr5A O15A 1.975(8) . ?
Cr5A O18A 1.955(9) . ?
Cr5A O20A 1.945(8) . ?
Cr6A F5A 1.975(6) . ?
Cr6A F6A 2.015(7) . ?
Cr6A O17A 1.969(10) . ?
Cr6A O19A 2.018(8) . ?
Cr6A O22A 2.023(9) . ?
Cr6A O24A 2.013(7) . ?
Cr7A F6A 1.868(7) . ?
Cr7A F7A 1.953(7) . ?
Cr7A O21A 1.912(10) . ?
Cr7A O23A 1.910(7) . ?
Cr7A O26A 1.971(10) . ?
Cr7A O28A 1.989(8) . ?
Cr8A F7A 1.889(7) . ?
Cr8A F8A 1.922(7) . ?
Cr8A O25A 1.934(10) . ?
Cr8A O27A 1.927(10) . ?
Cr8A O30A 1.963(11) . ?
Cr8A O32A 1.946(9) . ?
Cr1B F1B 1.879(8) . ?
Cr1B F8B 1.873(7) . ?
Cr1B O2B 1.990(11) . ?
Cr1B O4B 1.882(12) . ?
Cr1B O29B 1.920(12) . ?
Cr1B O31B 1.884(10) . ?
Cr2B F1B 1.872(8) . ?
Cr2B F2B 1.918(10) . ?
Cr2B O1B 1.857(14) . ?
Cr2B O3B 2.004(12) . ?
Cr2B O6B 1.944(15) . ?
Cr2B O8B 1.894(13) . ?
Cr3B F2B 1.920(10) . ?
Cr3B F3B 1.966(12) . ?
Cr3B O5B 1.788(17) . ?
Cr3B O7B 1.951(12) . ?
Cr3B O10B 1.931(14) . ?
Cr3B O12B 1.915(15) . ?
Cr4B F3B 1.854(10) . ?
Cr4B F4B 1.970(10) . ?
Cr4B O9B 1.833(15) . ?
Cr4B O11B 1.961(17) . ?
Cr4B O14B 1.964(15) . ?
Cr4B O16B 2.021(17) . ?
Cr5B F4B 1.844(13) . ?
Cr5B F5B 1.863(10) . ?
Cr5B O13B 1.903(15) . ?
Cr5B O15B 1.958(16) . ?
Cr5B O18B 1.913(15) . ?
Cr5B O20B 1.964(14) . ?
Cr6B F5B 1.934(11) . ?
Cr6B F6B 1.916(7) . ?
Cr6B O17B 1.952(12) . ?
Cr6B O19B 1.975(13) . ?
Cr6B O22B 1.949(12) . ?
Cr6B O24B 1.964(13) . ?
Cr7B F6B 1.935(9) . ?
Cr7B F7B 2.011(6) . ?
Cr7B O21B 1.967(10) . ?
Cr7B O23B 1.992(10) . ?
Cr7B O26B 1.964(11) . ?
Cr7B O28B 1.925(10) . ?
Cr8B F7B 1.876(7) . ?
Cr8B F8B 1.973(7) . ?
Cr8B O25B 1.914(10) . ?
Cr8B O27B 1.927(10) . ?
Cr8B O30B 1.941(11) . ?
Cr8B O32B 2.011(9) . ?
Cr1C F1C 1.915(7) . ?
Cr1C F8C 1.918(7) . ?
Cr1C O2C 1.907(10) . ?
Cr1C O4C 1.926(11) . ?
Cr1C O29C 1.923(9) . ?
Cr1C O31C 1.959(10) . ?
Cr2C F1C 1.915(7) . ?
Cr2C F2C 1.901(7) . ?
Cr2C O1C 1.924(10) . ?
Cr2C O3C 1.933(12) . ?
Cr2C O6C 1.946(11) . ?
Cr2C O8C 1.902(11) . ?
Cr3C F2C 1.975(7) . ?
Cr3C F3C 1.894(7) . ?
Cr3C O5C 1.958(10) . ?
Cr3C O7C 1.968(9) . ?
Cr3C O10C 1.919(9) . ?
Cr3C O12C 1.898(10) . ?
Cr4C F3C 1.958(6) . ?
Cr4C F4C 1.978(6) . ?
Cr4C O9C 1.985(9) . ?
Cr4C O11C 2.004(14) . ?
Cr4C O14C 1.964(9) . ?
Cr4C O16C 1.880(12) . ?
Cr5C F4C 1.909(7) . ?
Cr5C F5C 1.973(6) . ?
Cr5C O13C 1.968(8) . ?
Cr5C O15C 1.956(10) . ?
Cr5C O18C 1.985(10) . ?
Cr5C O20C 2.001(10) . ?
Cr6C F5C 1.909(6) . ?
Cr6C F6C 1.888(7) . ?
Cr6C O17C 1.936(10) . ?
Cr6C O19C 1.922(10) . ?
Cr6C O22C 1.963(9) . ?
Cr6C O24C 1.974(10) . ?
Cr7C F6C 1.928(6) . ?
Cr7C F7C 1.919(7) . ?
Cr7C O21C 1.915(9) . ?
Cr7C O23C 1.929(11) . ?
Cr7C O26C 1.931(9) . ?
Cr7C O28C 1.876(12) . ?
Cr8C F7C 1.894(7) . ?
Cr8C F8C 1.919(7) . ?
Cr8C O25C 1.930(10) . ?
Cr8C O27C 1.947(10) . ?
Cr8C O30C 1.929(10) . ?
Cr8C O32C 1.925(10) . ?
O1A C1A 1.232(12) . ?
O2A C1A 1.225(12) . ?
C1A C2A 1.530(13) . ?
C2A C3A 1.489(13) . ?
C2A C4A 1.476(13) . ?
C2A C5A 1.490(13) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O3A C6A 1.236(11) . ?
O4A C6A 1.234(11) . ?
C6A C7A 1.507(12) . ?
C7A C8A 1.478(13) . ?
C7A C9A 1.473(13) . ?
C7A C10A 1.492(13) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
O5A C11A 1.228(12) . ?
O6A C11A 1.227(12) . ?
C11A C12A 1.519(12) . ?
C12A C13A 1.498(13) . ?
C12A C14A 1.472(13) . ?
C12A C15A 1.473(13) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14C 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
O7A C16A 1.251(11) . ?
O8A C16A 1.233(11) . ?
C16A C17A 1.521(12) . ?
C17A C18A 1.496(12) . ?
C17A C19A 1.478(13) . ?
C17A C20A 1.471(12) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
O9A C21A 1.233(11) . ?
O10A C21A 1.239(11) . ?
C21A C22A 1.524(12) . ?
C22A C23A 1.489(13) . ?
C22A C24A 1.479(13) . ?
C22A C25A 1.478(13) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O11A C26A 1.228(10) . ?
O12A C26A 1.243(11) . ?
C26A C27A 1.535(11) . ?
C27A C28A 1.484(12) . ?
C27A C29A 1.469(12) . ?
C27A C30A 1.502(12) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
O13A C31A 1.236(10) . ?
O14A C31A 1.236(10) . ?
C31A C32A 1.524(11) . ?
C32A C33A 1.486(12) . ?
C32A C34A 1.481(12) . ?
C32A C35A 1.486(11) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
O15A C36A 1.237(10) . ?
O16A C36A 1.240(10) . ?
C36A C37A 1.520(11) . ?
C37A C38A 1.478(12) . ?
C37A C39A 1.484(12) . ?
C37A C40A 1.481(12) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
O17A C41A 1.221(10) . ?
O18A C41A 1.236(10) . ?
C41A C42A 1.528(12) . ?
C42A C43A 1.505(12) . ?
C42A C44A 1.465(12) . ?
C42A C45A 1.496(13) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
O19A C46A 1.247(10) . ?
O20A C46A 1.249(10) . ?
C46A C47A 1.532(11) . ?
C47A C48A 1.483(12) . ?
C47A C49A 1.473(12) . ?
C47A C50A 1.509(12) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
O21A C51A 1.252(11) . ?
O22A C51A 1.238(11) . ?
C51A C52A 1.544(12) . ?
C52A C53A 1.471(13) . ?
C52A C54A 1.494(13) . ?
C52A C55A 1.488(13) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
O23A C56A 1.222(9) . ?
O24A C56A 1.251(9) . ?
C56A C57A 1.528(11) . ?
C57A C58A 1.480(12) . ?
C57A C59A 1.475(12) . ?
C57A C60A 1.465(12) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
O25A C61A 1.244(11) . ?
O26A C61A 1.247(11) . ?
C61A C62A 1.529(12) . ?
C62A C63A 1.495(12) . ?
C62A C64A 1.473(13) . ?
C62A C65A 1.495(13) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
O27A C66A 1.264(11) . ?
O28A C66A 1.250(11) . ?
C66A C67A 1.529(12) . ?
C67A C68A 1.487(13) . ?
C67A C69A 1.460(13) . ?
C67A C70A 1.476(13) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
O29A C71A 1.228(12) . ?
O30A C71A 1.224(12) . ?
C71A C72A 1.514(12) . ?
C72A C73A 1.486(13) . ?
C72A C74A 1.468(13) . ?
C72A C75A 1.488(13) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
O31A C76A 1.246(11) . ?
O32A C76A 1.233(11) . ?
C76A C77A 1.522(11) . ?
C77A C78A 1.480(12) . ?
C77A C79A 1.480(12) . ?
C77A C80A 1.493(12) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
N1A C81A 1.348(14) . ?
N1A C85A 1.280(14) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.340(16) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.383(16) . ?
C83A C84A 1.388(15) . ?
C83A C86A 1.549(16) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.460(16) . ?
C85A H85A 0.9500 . ?
C86A C87A 1.355(16) . ?
C86A C91A 1.289(16) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.374(14) . ?
C88A H88A 0.9500 . ?
C88A C89A 1.381(15) . ?
C89A C90A 1.353(15) . ?
C89A C92A 1.509(14) . ?
C90A H90A 0.9500 . ?
C90A C91A 1.438(16) . ?
C91A H91A 0.9500 . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92A N2A 1.432(13) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A C93A 1.500(11) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93A C94A 1.451(15) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94A C95A 1.547(14) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95A C96A 1.533(15) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C96A C97A 1.523(12) . ?
C97A C98A 1.3900 . ?
C97A CX2A 1.3900 . ?
C98A H98A 0.9500 . ?
C98A C99A 1.3900 . ?
C99A H99A 0.9500 . ?
C99A CX0A 1.3900 . ?
CX0A HX0A 0.9500 . ?
CX0A CX1A 1.3900 . ?
CX1A HX1A 0.9500 . ?
CX1A CX2A 1.3900 . ?
CX2A HX2A 0.9500 . ?
O1B C1B 1.192(12) . ?
O2B C1B 1.222(11) . ?
C1B C2B 1.515(12) . ?
C2B C3B 1.482(13) . ?
C2B C4B 1.481(13) . ?
C2B C5B 1.494(13) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
O3B C6B 1.227(12) . ?
O4B C6B 1.225(12) . ?
C6B C7B 1.534(12) . ?
C7B C8B 1.478(13) . ?
C7B C9B 1.472(13) . ?
C7B C10B 1.499(13) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O5B C11B 1.259(13) . ?
O6B C11B 1.254(13) . ?
C11B C12B 1.519(13) . ?
C12B C13B 1.510(14) . ?
C12B C14B 1.491(14) . ?
C12B C15B 1.475(14) . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B H13G 0.9800 . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
O7B C16B 1.240(11) . ?
O8B C16B 1.245(12) . ?
C16B C17B 1.514(12) . ?
C17B C18B 1.486(13) . ?
C17B C19B 1.468(13) . ?
C17B C20B 1.511(13) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O9B C21B 1.241(13) . ?
O10B C21B 1.241(13) . ?
C21B C22B 1.528(13) . ?
C22B C23B 1.500(14) . ?
C22B C24B 1.457(14) . ?
C22B C25B 1.497(14) . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C23B H23G 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C24B H24G 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B H25G 0.9800 . ?
O11B C26B 1.217(13) . ?
O12B C26B 1.242(13) . ?
C26B C27B 1.526(13) . ?
C27B C28B 1.475(14) . ?
C27B C29B 1.463(13) . ?
C27B C30B 1.472(14) . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C28B H28G 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29B H29G 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B H30G 0.9800 . ?
O13B C31B 1.234(13) . ?
O14B C31B 1.246(13) . ?
C31B C32B 1.530(13) . ?
C32B C33B 1.502(14) . ?
C32B C34B 1.472(14) . ?
C32B C35B 1.492(14) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
O15B C36B 1.237(12) . ?
O16B C36B 1.228(13) . ?
C36B C37B 1.515(13) . ?
C37B C38B 1.501(13) . ?
C37B C39B 1.483(13) . ?
C37B C40B 1.492(13) . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C40B H40G 0.9800 . ?
O17B C41B 1.239(12) . ?
O18B C41B 1.242(13) . ?
C41B C42B 1.528(13) . ?
C42B C43B 1.473(13) . ?
C42B C44B 1.459(13) . ?
C42B C45B 1.505(13) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C45B H45G 0.9800 . ?
O19B C46B 1.218(12) . ?
O20B C46B 1.260(12) . ?
C46B C47B 1.510(12) . ?
C47B C48B 1.485(13) . ?
C47B C49B 1.484(12) . ?
C47B C50B 1.482(13) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
O21B C51B 1.223(12) . ?
O22B C51B 1.240(12) . ?
C51B C52B 1.525(13) . ?
C52B C53B 1.471(13) . ?
C52B C54B 1.477(14) . ?
C52B C55B 1.486(14) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
O23B C56B 1.245(12) . ?
O24B C56B 1.216(12) . ?
C56B C57B 1.531(13) . ?
C57B C58B 1.503(13) . ?
C57B C59B 1.476(14) . ?
C57B C60B 1.489(14) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
O25B C61B 1.226(11) . ?
O26B C61B 1.217(11) . ?
C61B C62B 1.507(12) . ?
C62B C63B 1.473(13) . ?
C62B C64B 1.468(12) . ?
C62B C65B 1.463(12) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
O27B C66B 1.257(11) . ?
O28B C66B 1.231(11) . ?
C66B C67B 1.541(12) . ?
C67B C68B 1.476(13) . ?
C67B C69B 1.474(12) . ?
C67B C70B 1.488(12) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
O29B C71B 1.248(11) . ?
O30B C71B 1.232(11) . ?
C71B C72B 1.514(12) . ?
C72B C73B 1.517(14) . ?
C72B C74B 1.464(13) . ?
C72B C75B 1.480(13) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
O31B C76B 1.209(10) . ?
O32B C76B 1.238(11) . ?
C76B C77B 1.524(12) . ?
C77B C78B 1.507(14) . ?
C77B C79B 1.452(13) . ?
C77B C80B 1.449(13) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
N1B C81B 1.282(14) . ?
N1B C85B 1.347(15) . ?
C81B H81B 0.9500 . ?
C81B C82B 1.379(15) . ?
C82B H82B 0.9500 . ?
C82B C83B 1.344(15) . ?
C83B C84B 1.367(16) . ?
C83B C86B 1.518(17) . ?
C84B H84B 0.9500 . ?
C84B C85B 1.422(17) . ?
C85B H85B 0.9500 . ?
C86B C87B 1.276(16) . ?
C86B C91B 1.368(17) . ?
C87B H87B 0.9500 . ?
C87B C88B 1.380(16) . ?
C88B H88B 0.9500 . ?
C88B C89B 1.379(17) . ?
C89B C90B 1.320(18) . ?
C89B C92B 1.441(18) . ?
C90B H90B 0.9500 . ?
C90B C91B 1.373(17) . ?
C91B H91B 0.9500 . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C92B N2B 1.368(16) . ?
N2B H2BA 0.9100 . ?
N2B H2BB 0.9100 . ?
N2B C93B 1.510(14) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93B C94B 1.41(2) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C94B C95B 1.57(2) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C95B C96B 1.45(3) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C96B C97B 1.42(2) . ?
C97B C98B 1.3900 . ?
C97B CX2B 1.3900 . ?
C98B H98B 0.9500 . ?
C98B C99B 1.3900 . ?
C99B H99B 0.9500 . ?
C99B CX0B 1.3900 . ?
CX0B HX0B 0.9500 . ?
CX0B CX1B 1.3900 . ?
CX1B HX1B 0.9500 . ?
CX1B CX2B 1.3900 . ?
CX2B HX2B 0.9500 . ?
O1C C1C 1.247(11) . ?
O2C C1C 1.222(11) . ?
C1C C2C 1.526(12) . ?
C2C C3C 1.477(13) . ?
C2C C4C 1.479(13) . ?
C2C C5C 1.514(13) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
O3C C6C 1.251(11) . ?
O4C C6C 1.241(11) . ?
C6C C7C 1.523(12) . ?
C7C C8C 1.484(13) . ?
C7C C9C 1.455(13) . ?
C7C C10C 1.492(13) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
O5C C11C 1.251(11) . ?
O6C C11C 1.240(11) . ?
C11C C12C 1.523(12) . ?
C12C C13C 1.496(13) . ?
C12C C14C 1.477(12) . ?
C12C C15C 1.487(13) . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C13C H13J 0.9800 . ?
C14C H14J 0.9800 . ?
C14C H14K 0.9800 . ?
C14C H14L 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
O7C C16C 1.238(10) . ?
O8C C16C 1.249(11) . ?
C16C C17C 1.520(11) . ?
C17C C18C 1.473(12) . ?
C17C C19C 1.476(12) . ?
C17C C20C 1.488(12) . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19J 0.9800 . ?
C19C H19K 0.9800 . ?
C19C H19L 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
O9C C21C 1.242(11) . ?
O10C C21C 1.245(11) . ?
C21C C22C 1.515(12) . ?
C22C C23C 1.483(13) . ?
C22C C24C 1.449(13) . ?
C22C C25C 1.505(13) . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C23C H23J 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C24C H24J 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C25C H25J 0.9800 . ?
O11C C26C 1.270(11) . ?
O12C C26C 1.252(11) . ?
C26C C27C 1.527(12) . ?
C27C C28C 1.489(13) . ?
C27C C29C 1.462(13) . ?
C27C C30C 1.485(13) . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C28C H28J 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C29C H29J 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C30C H30J 0.9800 . ?
O13C C31C 1.243(10) . ?
O14C C31C 1.240(10) . ?
C31C C32C 1.532(11) . ?
C32C C33C 1.498(13) . ?
C32C C34C 1.466(13) . ?
C32C C35C 1.470(12) . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?
C34C H34J 0.9800 . ?
C34C H34K 0.9800 . ?
C34C H34L 0.9800 . ?
C35C H35J 0.9800 . ?
C35C H35K 0.9800 . ?
C35C H35L 0.9800 . ?
O15C C36C 1.244(11) . ?
O16C C36C 1.244(11) . ?
C36C C37C 1.521(12) . ?
C37C C38C 1.471(12) . ?
C37C C39C 1.470(12) . ?
C37C C40C 1.500(12) . ?
C38C H38J 0.9800 . ?
C38C H38K 0.9800 . ?
C38C H38L 0.9800 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C40C H40J 0.9800 . ?
O17C C41C 1.246(10) . ?
O18C C41C 1.220(10) . ?
C41C C42C 1.515(12) . ?
C42C C43C 1.494(13) . ?
C42C C44C 1.465(12) . ?
C42C C45C 1.511(12) . ?
C43C H43G 0.9800 . ?
C43C H43H 0.9800 . ?
C43C H43I 0.9800 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C45C H45H 0.9800 . ?
C45C H45I 0.9800 . ?
C45C H45J 0.9800 . ?
O19C C46C 1.246(11) . ?
O20C C46C 1.239(10) . ?
C46C C47C 1.510(12) . ?
C47C C48C 1.490(13) . ?
C47C C49C 1.477(13) . ?
C47C C50C 1.487(13) . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
C49C H49G 0.9800 . ?
C49C H49H 0.9800 . ?
C49C H49I 0.9800 . ?
C50C H50G 0.9800 . ?
C50C H50H 0.9800 . ?
C50C H50I 0.9800 . ?
O21C C51C 1.212(10) . ?
O22C C51C 1.203(10) . ?
C51C C52C 1.509(12) . ?
C52C C53C 1.499(13) . ?
C52C C54C 1.489(13) . ?
C52C C55C 1.457(12) . ?
C53C H53G 0.9800 . ?
C53C H53H 0.9800 . ?
C53C H53I 0.9800 . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?
O23C C56C 1.224(11) . ?
O24C C56C 1.241(11) . ?
C56C C57C 1.510(12) . ?
C57C C58C 1.496(13) . ?
C57C C59C 1.467(13) . ?
C57C C60C 1.466(13) . ?
C58C H58G 0.9800 . ?
C58C H58H 0.9800 . ?
C58C H58I 0.9800 . ?
C59C H59G 0.9800 . ?
C59C H59H 0.9800 . ?
C59C H59I 0.9800 . ?
C60C H60G 0.9800 . ?
C60C H60H 0.9800 . ?
C60C H60I 0.9800 . ?
O25C C61C 1.248(11) . ?
O26C C61C 1.241(11) . ?
C61C C62C 1.517(11) . ?
C62C C63C 1.492(13) . ?
C62C C64C 1.479(13) . ?
C62C C65C 1.484(12) . ?
C63C H63G 0.9800 . ?
C63C H63H 0.9800 . ?
C63C H63I 0.9800 . ?
C64C H64G 0.9800 . ?
C64C H64H 0.9800 . ?
C64C H64I 0.9800 . ?
C65C H65G 0.9800 . ?
C65C H65H 0.9800 . ?
C65C H65I 0.9800 . ?
O27C C66C 1.259(11) . ?
O28C C66C 1.238(11) . ?
C66C C67C 1.518(12) . ?
C67C C68C 1.496(13) . ?
C67C C69C 1.487(13) . ?
C67C C70C 1.487(13) . ?
C68C H68G 0.9800 . ?
C68C H68H 0.9800 . ?
C68C H68I 0.9800 . ?
C69C H69G 0.9800 . ?
C69C H69H 0.9800 . ?
C69C H69I 0.9800 . ?
C70C H70G 0.9800 . ?
C70C H70H 0.9800 . ?
C70C H70I 0.9800 . ?
O29C C71C 1.239(11) . ?
O30C C71C 1.236(11) . ?
C71C C72C 1.534(12) . ?
C72C C73C 1.506(13) . ?
C72C C74C 1.472(13) . ?
C72C C75C 1.487(13) . ?
C73C H73G 0.9800 . ?
C73C H73H 0.9800 . ?
C73C H73I 0.9800 . ?
C74C H74G 0.9800 . ?
C74C H74H 0.9800 . ?
C74C H74I 0.9800 . ?
C75C H75G 0.9800 . ?
C75C H75H 0.9800 . ?
C75C H75I 0.9800 . ?
O31C C76C 1.255(11) . ?
O32C C76C 1.240(11) . ?
C76C C77C 1.539(12) . ?
C77C C78C 1.498(13) . ?
C77C C79C 1.452(13) . ?
C77C C80C 1.463(13) . ?
C78C H78G 0.9800 . ?
C78C H78H 0.9800 . ?
C78C H78I 0.9800 . ?
C79C H79G 0.9800 . ?
C79C H79H 0.9800 . ?
C79C H79I 0.9800 . ?
C80C H80G 0.9800 . ?
C80C H80H 0.9800 . ?
C80C H80I 0.9800 . ?
N1C C81C 1.308(12) . ?
N1C C85C 1.362(14) . ?
C81C H81C 0.9500 . ?
C81C C82C 1.356(15) . ?
C82C H82C 0.9500 . ?
C82C C83C 1.372(15) . ?
C83C C84C 1.367(15) . ?
C83C C86C 1.457(16) . ?
C84C H84C 0.9500 . ?
C84C C85C 1.375(15) . ?
C85C H85C 0.9500 . ?
C86C C87C 1.354(15) . ?
C86C C91C 1.365(16) . ?
C87C H87C 0.9500 . ?
C87C C88C 1.367(15) . ?
C88C H88C 0.9500 . ?
C88C C89C 1.382(15) . ?
C89C C90C 1.409(15) . ?
C89C C92C 1.479(15) . ?
C90C H90C 0.9500 . ?
C90C C91C 1.349(16) . ?
C91C H91C 0.9500 . ?
C92C H92E 0.9900 . ?
C92C H92F 0.9900 . ?
C92C N2C 1.465(14) . ?
N2C H2CA 0.9100 . ?
N2C H2CB 0.9100 . ?
N2C C93C 1.487(13) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C93C C94C 1.477(17) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C94C C95C 1.461(18) . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?
C95C C96C 1.49(2) . ?
C96C H96E 0.9900 . ?
C96C H96F 0.9900 . ?
C96C C97C 1.64(2) . ?
C97C C98C 1.3900 . ?
C97C CX2C 1.3900 . ?
C98C H98C 0.9500 . ?
C98C C99C 1.3900 . ?
C99C H99C 0.9500 . ?
C99C CX0C 1.3900 . ?
CX0C HX0C 0.9500 . ?
CX0C CX1C 1.3900 . ?
CX1C HX1C 0.9500 . ?
CX1C CX2C 1.3900 . ?
CX2C HX2C 0.9500 . ?

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
O5D Ni1D O18D 87.2(3) . 3_666 ?
O5D Ni1D O21D 89.9(3) . 3_666 ?
O5D Ni1D O3D 87.9(3) . . ?
O5D Ni1D O2D 177.3(3) . . ?
O18D Ni1D O21D 81.2(3) 3_666 3_666 ?
O3D Ni1D O18D 107.4(3) . 3_666 ?
O3D Ni1D O21D 171.0(3) . 3_666 ?
O3D Ni1D O2D 93.8(3) . . ?
O4D Ni1D O5D 91.3(3) . . ?
O4D Ni1D O18D 174.7(4) . 3_666 ?
O4D Ni1D O21D 93.7(3) . 3_666 ?
O4D Ni1D O3D 77.6(4) . . ?
O4D Ni1D O2D 91.1(3) . . ?
O2D Ni1D O18D 90.3(3) . 3_666 ?
O2D Ni1D O21D 88.8(3) . 3_666 ?
O9D Ni2D O6D 78.6(4) . . ?
O9D Ni2D O3D 90.8(4) . . ?
O9D Ni2D N1A 96.3(4) . . ?
O7D Ni2D O6D 91.3(4) . . ?
O7D Ni2D O9D 90.9(4) . . ?
O7D Ni2D O3D 178.2(4) . . ?
O7D Ni2D N1A 89.0(4) . . ?
O3D Ni2D O6D 88.4(3) . . ?
O3D Ni2D N1A 91.5(4) . . ?
O4D Ni2D O6D 94.0(3) . . ?
O4D Ni2D O9D 165.8(3) . . ?
O4D Ni2D O7D 101.5(4) . . ?
O4D Ni2D O3D 76.7(4) . . ?
O4D Ni2D N1A 90.9(4) . . ?
N1A Ni2D O6D 175.0(4) . . ?
O6D Ni3D O13D 108.8(4) . . ?
O9D Ni3D O6D 78.5(4) . . ?
O9D Ni3D O13D 172.3(4) . . ?
O8D Ni3D O6D 91.1(3) . . ?
O8D Ni3D O9D 92.4(4) . . ?
O8D Ni3D O13D 89.8(4) . . ?
O10D Ni3D O6D 88.4(3) . . ?
O10D Ni3D O9D 89.9(4) . . ?
O10D Ni3D O8D 177.6(4) . . ?
O10D Ni3D O13D 88.1(3) . . ?
O12D Ni3D O6D 174.7(3) . . ?
O12D Ni3D O9D 96.3(4) . . ?
O12D Ni3D O8D 88.0(3) . . ?
O12D Ni3D O10D 92.8(3) . . ?
O12D Ni3D O13D 76.4(3) . . ?
O11D Ni4D O14D 78.9(3) . . ?
O11D Ni4D N1B 171.8(4) . . ?
O12D Ni4D O11D 96.8(3) . . ?
O12D Ni4D O14D 166.4(3) . . ?
O12D Ni4D O13D 75.8(3) . . ?
O12D Ni4D O15D 101.6(4) . . ?
O12D Ni4D N1B 91.5(3) . . ?
O13D Ni4D O11D 89.5(3) . . ?
O13D Ni4D O14D 91.2(4) . . ?
O13D Ni4D N1B 92.2(4) . . ?
O15D Ni4D O11D 88.3(3) . . ?
O15D Ni4D O14D 91.2(4) . . ?
O15D Ni4D O13D 176.4(4) . . ?
O15D Ni4D N1B 90.4(4) . . ?
N1B Ni4D O14D 93.0(4) . . ?
O11D Ni5D O14D 80.7(4) . . ?
O11D Ni5D O17D 89.8(3) . . ?
O11D Ni5D O20D 108.5(4) . . ?
O11D Ni5D O16D 88.8(3) . . ?
O17D Ni5D O14D 89.9(3) . . ?
O17D Ni5D O20D 89.1(3) . . ?
O17D Ni5D O16D 178.6(3) . . ?
O19D Ni5D O11D 174.9(3) . . ?
O19D Ni5D O14D 94.6(3) . . ?
O19D Ni5D O17D 92.1(3) . . ?
O19D Ni5D O20D 76.3(3) . . ?
O19D Ni5D O16D 89.3(3) . . ?
O20D Ni5D O14D 170.8(3) . . ?
O16D Ni5D O14D 89.7(4) . . ?
O16D Ni5D O20D 91.6(3) . . ?
O18D Ni6D O21D 80.6(3) . . ?
O18D Ni6D N1C 171.2(3) . . ?
O19D Ni6D O18D 95.2(3) . . ?
O19D Ni6D O21D 166.3(3) . . ?
O19D Ni6D O20D 76.0(3) . . ?
O19D Ni6D O1D 101.5(3) . 3_666 ?
O19D Ni6D N1C 93.2(3) . . ?
O20D Ni6D O18D 88.0(3) . . ?
O20D Ni6D O21D 90.8(3) . . ?
O20D Ni6D N1C 91.7(4) . . ?
O1D Ni6D O18D 91.8(3) 3_666 . ?
O1D Ni6D O21D 91.7(3) 3_666 . ?
O1D Ni6D O20D 177.4(3) 3_666 . ?
O1D Ni6D N1C 89.0(3) 3_666 . ?
N1C Ni6D O21D 90.6(4) . . ?
C16D O5D Ni1D 135.6(8) . . ?
Ni3D O6D Ni2D 96.9(4) . . ?
C16D O6D Ni2D 125.8(8) . . ?
C16D O6D Ni3D 129.1(7) . . ?
Ni2D O9D Ni3D 98.3(5) . . ?
Ni2D O9D H9DA 111.7 . . ?
Ni2D O9D H9DB 103.6 . . ?
Ni3D O9D H9DA 86.7 . . ?
Ni3D O9D H9DB 145.0 . . ?
H9DA O9D H9DB 109.5 . . ?
C18D O7D Ni2D 128.8(9) . . ?
C18D O8D Ni3D 126.3(10) . . ?
C20D O10D Ni3D 130.6(9) . . ?
Ni5D O11D Ni4D 99.7(5) . . ?
C20D O11D Ni4D 123.1(8) . . ?
C20D O11D Ni5D 127.4(7) . . ?
Ni4D O14D H14A 87.7 . . ?
Ni4D O14D H14B 89.5 . . ?
Ni5D O14D Ni4D 95.3(4) . . ?
Ni5D O14D H14A 101.1 . . ?
Ni5D O14D H14B 149.2 . . ?
H14A O14D H14B 109.4 . . ?
C37D O17D Ni5D 133.6(8) . . ?
Ni1D O18D Ni6D 96.9(4) 3_666 . ?
C37D O18D Ni1D 128.3(7) . 3_666 ?
C37D O18D Ni6D 127.7(7) . . ?
Ni1D O21D Ni6D 94.5(4) 3_666 . ?
Ni1D O21D H21A 136.6 3_666 . ?
Ni1D O21D H21B 65.6 3_666 . ?
Ni6D O21D H21A 93.3 . . ?
Ni6D O21D H21B 156.7 . . ?
H21A O21D H21B 109.4 . . ?
O5D C16D O6D 121.6(10) . . ?
O5D C16D C17D 120.6(12) . . ?
O6D C16D C17D 117.5(12) . . ?
C16D C17D H17A 109.5 . . ?
C16D C17D H17B 109.5 . . ?
C16D C17D H17C 109.5 . . ?
H17A C17D H17B 109.5 . . ?
H17A C17D H17C 109.5 . . ?
H17B C17D H17C 109.5 . . ?
O7D C18D O8D 128.3(15) . . ?
O7D C18D C19D 119.4(13) . . ?
O8D C18D C19D 111.5(14) . . ?
C18D C19D H19A 109.5 . . ?
C18D C19D H19B 109.5 . . ?
C18D C19D H19C 109.5 . . ?
H19A C19D H19B 109.5 . . ?
H19A C19D H19C 109.5 . . ?
H19B C19D H19C 109.5 . . ?
O10D C20D O11D 126.0(11) . . ?
O10D C20D C21D 111.0(13) . . ?
O11D C20D C21D 122.8(12) . . ?
C20D C21D H21C 109.5 . . ?
C20D C21D H21D 109.5 . . ?
C20D C21D H21E 109.5 . . ?
H21C C21D H21D 109.5 . . ?
H21C C21D H21E 109.5 . . ?
H21D C21D H21E 109.5 . . ?
O17D C37D O18D 121.4(11) . . ?
O17D C37D C38D 117.8(11) . . ?
O18D C37D C38D 120.7(10) . . ?
C37D C38D H38A 109.5 . . ?
C37D C38D H38B 109.5 . . ?
C37D C38D H38C 109.5 . . ?
H38A C38D H38B 109.5 . . ?
H38A C38D H38C 109.5 . . ?
H38B C38D H38C 109.5 . . ?
Ni1D O3D Ni2D 97.5(4) . . ?
C6D O3D Ni1D 133.3(9) . . ?
C6D O3D Ni2D 125.1(8) . . ?
C6D N1D C10D 119.6(10) . . ?
O3D C6D C7D 123.6(12) . . ?
N1D C6D O3D 116.3(12) . . ?
N1D C6D C7D 120.1(8) . . ?
C6D C7D H7D 120.7 . . ?
C8D C7D C6D 118.6(8) . . ?
C8D C7D H7D 120.7 . . ?
C7D C8D H8D 118.4 . . ?
C7D C8D C9D 123.2(10) . . ?
C9D C8D H8D 118.4 . . ?
C8D C9D H9D 121.6 . . ?
C8D C9D C10D 116.9(9) . . ?
C10D C9D H9D 121.6 . . ?
N1D C10D Cl1D 116.6(12) . . ?
N1D C10D C9D 120.5(9) . . ?
C9D C10D Cl1D 121.1(13) . . ?
Ni1D O4D Ni2D 101.6(4) . . ?
C11D O4D Ni1D 129.4(6) . . ?
C11D O4D Ni2D 127.8(6) . . ?
C11D N2D C15D 117.8(7) . . ?
O4D C11D C12D 122.3(9) . . ?
N2D C11D O4D 116.1(8) . . ?
N2D C11D C12D 121.5(7) . . ?
C11D C12D H12D 120.5 . . ?
C13D C12D C11D 118.9(7) . . ?
C13D C12D H12D 120.5 . . ?
C12D C13D H13D 119.1 . . ?
C12D C13D C14D 121.8(8) . . ?
C14D C13D H13D 119.1 . . ?
C13D C14D H14D 121.2 . . ?
C15D C14D C13D 117.7(7) . . ?
C15D C14D H14D 121.2 . . ?
N2D C15D Cl2D 116.6(7) . . ?
C14D C15D Cl2D 121.3(8) . . ?
C14D C15D N2D 122.0(7) . . ?
Ni3D O12D Ni4D 103.8(3) . . ?
C22D O12D Ni3D 126.7(6) . . ?
C22D O12D Ni4D 128.5(6) . . ?
C22D N3D C26D 119.0(8) . . ?
O12D C22D C23D 121.9(9) . . ?
N3D C22D O12D 118.2(9) . . ?
N3D C22D C23D 119.9(7) . . ?
C22D C23D H23D 121.0 . . ?
C24D C23D C22D 118.1(8) . . ?
C24D C23D H23D 121.0 . . ?
C23D C24D H24D 118.9 . . ?
C23D C24D C25D 122.1(10) . . ?
C25D C24D H24D 118.9 . . ?
C24D C25D H25D 121.1 . . ?
C26D C25D C24D 117.8(8) . . ?
C26D C25D H25D 121.1 . . ?
N3D C26D Cl3D 118.9(10) . . ?
C25D C26D Cl3D 119.5(10) . . ?
C25D C26D N3D 121.1(7) . . ?
Ni4D O13D Ni3D 96.6(4) . . ?
C27D O13D Ni3D 131.3(8) . . ?
C27D O13D Ni4D 128.5(9) . . ?
C27D N4D C31D 119.2(9) . . ?
O13D C27D C28D 124.8(11) . . ?
N4D C27D O13D 114.3(12) . . ?
N4D C27D C28D 120.8(8) . . ?
C27D C28D H28D 121.1 . . ?
C29D C28D C27D 117.8(8) . . ?
C29D C28D H28D 121.1 . . ?
C28D C29D H29D 118.3 . . ?
C28D C29D C30D 123.5(10) . . ?
C30D C29D H29D 118.3 . . ?
C29D C30D H30D 121.2 . . ?
C31D C30D C29D 117.6(8) . . ?
C31D C30D H30D 121.2 . . ?
N4D C31D Cl4D 115.9(10) . . ?
C30D C31D Cl4D 123.4(10) . . ?
C30D C31D N4D 120.6(8) . . ?
Ni5D O19D Ni6D 102.4(4) . . ?
C39D O19D Ni5D 126.6(5) . . ?
C39D O19D Ni6D 130.2(6) . . ?
C39D N5D C43D 118.9(8) . . ?
O19D C39D C40D 121.3(7) . . ?
N5D C39D O19D 119.2(8) . . ?
N5D C39D C40D 119.5(7) . . ?
C39D C40D H40D 120.3 . . ?
C41D C40D C39D 119.3(7) . . ?
C41D C40D H40D 120.3 . . ?
C40D C41D H41D 118.9 . . ?
C40D C41D C42D 122.2(8) . . ?
C42D C41D H41D 118.9 . . ?
C41D C42D H42D 121.0 . . ?
C41D C42D C43D 118.0(7) . . ?
C43D C42D H42D 121.0 . . ?
N5D C43D Cl5D 117.4(8) . . ?
C42D C43D Cl5D 120.8(8) . . ?
C42D C43D N5D 121.8(7) . . ?
Ni6D O20D Ni5D 97.7(4) . . ?
C44D O20D Ni5D 133.6(7) . . ?
C44D O20D Ni6D 127.2(7) . . ?
C44D N6D C48D 119.3(8) . . ?
O20D C44D C45D 122.6(9) . . ?
N6D C44D O20D 116.5(10) . . ?
N6D C44D C45D 120.6(7) . . ?
C44D C45D H45D 120.6 . . ?
C46D C45D C44D 118.8(8) . . ?
C46D C45D H45D 120.6 . . ?
C45D C46D H46D 118.6 . . ?
C45D C46D C47D 122.8(9) . . ?
C47D C46D H46D 118.6 . . ?
C46D C47D H47D 121.2 . . ?
C48D C47D C46D 117.5(8) . . ?
C48D C47D H47D 121.2 . . ?
N6D C48D Cl6D 115.7(9) . . ?
C47D C48D Cl6D 123.2(9) . . ?
C47D C48D N6D 120.9(7) . . ?
C1D O1D Ni6D 126.9(6) . 3_666 ?
C1D O2D Ni1D 129.9(6) . . ?
O1D C1D C2D 113.7(9) . . ?
O2D C1D O1D 127.2(9) . . ?
O2D C1D C2D 118.4(9) . . ?
C3D C2D C1D 114.3(11) . . ?
C3D C2D C4D 110.5(12) . . ?
C3D C2D C5D 108.6(13) . . ?
C4D C2D C1D 109.3(10) . . ?
C4D C2D C5D 107.5(13) . . ?
C5D C2D C1D 106.2(10) . . ?
C2D C3D H3DA 109.5 . . ?
C2D C3D H3DB 109.5 . . ?
C2D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2D C4D H4DA 109.5 . . ?
C2D C4D H4DB 109.5 . . ?
C2D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C2D C5D H5DA 109.5 . . ?
C2D C5D H5DB 109.5 . . ?
C2D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C32D O15D Ni4D 129.4(7) . . ?
C32D O16D Ni5D 129.9(8) . . ?
O15D C32D O16D 125.2(11) . . ?
O15D C32D C33D 118.4(10) . . ?
O16D C32D C33D 115.9(10) . . ?
C32D C33D C34D 111.4(13) . . ?
C35D C33D C32D 110.3(13) . . ?
C35D C33D C34D 107.2(14) . . ?
C35D C33D C36D 109.0(14) . . ?
C36D C33D C32D 111.4(12) . . ?
C36D C33D C34D 107.4(14) . . ?
C33D C34D H34A 109.5 . . ?
C33D C34D H34B 109.5 . . ?
C33D C34D H34C 109.5 . . ?
H34A C34D H34B 109.5 . . ?
H34A C34D H34C 109.5 . . ?
H34B C34D H34C 109.5 . . ?
C33D C35D H35A 109.5 . . ?
C33D C35D H35B 109.5 . . ?
C33D C35D H35C 109.5 . . ?
H35A C35D H35B 109.5 . . ?
H35A C35D H35C 109.5 . . ?
H35B C35D H35C 109.5 . . ?
C33D C36D H36A 109.5 . . ?
C33D C36D H36B 109.5 . . ?
C33D C36D H36C 109.5 . . ?
H36A C36D H36B 109.5 . . ?
H36A C36D H36C 109.5 . . ?
H36B C36D H36C 109.5 . . ?
F1A Cr1A F8A 90.3(3) . . ?
F1A Cr1A O1A 91.3(4) . . ?
F1A Cr1A O4A 93.0(4) . . ?
F1A Cr1A O29A 177.7(5) . . ?
F1A Cr1A O31A 90.0(4) . . ?
F8A Cr1A O1A 176.9(4) . . ?
F8A Cr1A O4A 89.6(4) . . ?
F8A Cr1A O29A 88.3(4) . . ?
F8A Cr1A O31A 90.4(4) . . ?
O1A Cr1A O4A 93.0(5) . . ?
O1A Cr1A O29A 90.3(5) . . ?
O29A Cr1A O4A 85.2(5) . . ?
O31A Cr1A O1A 86.9(5) . . ?
O31A Cr1A O4A 177.0(5) . . ?
O31A Cr1A O29A 91.8(5) . . ?
F1A Cr2A F2A 91.5(3) . . ?
F1A Cr2A O3A 90.0(4) . . ?
F1A Cr2A O6A 177.8(5) . . ?
F1A Cr2A O8A 90.2(4) . . ?
F2A Cr2A O3A 90.6(5) . . ?
F2A Cr2A O6A 89.8(5) . . ?
F2A Cr2A O8A 91.8(4) . . ?
O2A Cr2A F1A 92.2(5) . . ?
O2A Cr2A F2A 175.8(5) . . ?
O2A Cr2A O3A 91.4(6) . . ?
O2A Cr2A O6A 86.5(6) . . ?
O2A Cr2A O8A 86.2(6) . . ?
O3A Cr2A O6A 88.2(6) . . ?
O8A Cr2A O3A 177.7(5) . . ?
O8A Cr2A O6A 91.6(6) . . ?
F2A Cr3A F3A 90.5(3) . . ?
F2A Cr3A O5A 93.2(5) . . ?
F2A Cr3A O7A 92.5(4) . . ?
F2A Cr3A O10A 177.6(4) . . ?
F2A Cr3A O12A 90.3(4) . . ?
F3A Cr3A O7A 88.0(4) . . ?
F3A Cr3A O10A 91.5(4) . . ?
F3A Cr3A O12A 91.3(3) . . ?
O5A Cr3A F3A 176.3(5) . . ?
O5A Cr3A O7A 91.1(6) . . ?
O5A Cr3A O10A 84.8(6) . . ?
O5A Cr3A O12A 89.3(5) . . ?
O7A Cr3A O10A 86.3(5) . . ?
O7A Cr3A O12A 177.2(5) . . ?
O12A Cr3A O10A 91.0(5) . . ?
F3A Cr4A O9A 94.1(4) . . ?
F3A Cr4A O11A 89.6(3) . . ?
F3A Cr4A O14A 178.1(4) . . ?
F3A Cr4A O16A 90.9(4) . . ?
F4A Cr4A F3A 86.9(3) . . ?
F4A Cr4A O9A 178.6(4) . . ?
F4A Cr4A O11A 91.4(3) . . ?
F4A Cr4A O14A 92.1(3) . . ?
F4A Cr4A O16A 93.6(3) . . ?
O11A Cr4A O9A 87.6(4) . . ?
O11A Cr4A O14A 88.9(4) . . ?
O11A Cr4A O16A 175.0(4) . . ?
O14A Cr4A O9A 86.9(4) . . ?
O16A Cr4A O9A 87.4(4) . . ?
O16A Cr4A O14A 90.7(4) . . ?
F4A Cr5A O13A 92.5(3) . . ?
F5A Cr5A F4A 86.0(3) . . ?
F5A Cr5A O13A 178.5(3) . . ?
F5A Cr5A O15A 90.8(3) . . ?
F5A Cr5A O18A 93.0(3) . . ?
F5A Cr5A O20A 93.8(3) . . ?
O15A Cr5A F4A 90.1(3) . . ?
O15A Cr5A O13A 89.0(4) . . ?
O18A Cr5A F4A 177.4(3) . . ?
O18A Cr5A O13A 88.5(4) . . ?
O18A Cr5A O15A 87.5(4) . . ?
O20A Cr5A F4A 90.8(3) . . ?
O20A Cr5A O13A 86.3(4) . . ?
O20A Cr5A O15A 175.3(4) . . ?
O20A Cr5A O18A 91.6(4) . . ?
F5A Cr6A F6A 84.2(2) . . ?
F5A Cr6A O19A 92.3(3) . . ?
F5A Cr6A O22A 177.1(4) . . ?
F5A Cr6A O24A 89.6(3) . . ?
F6A Cr6A O19A 93.3(3) . . ?
F6A Cr6A O22A 93.0(3) . . ?
O17A Cr6A F5A 92.5(3) . . ?
O17A Cr6A F6A 175.2(3) . . ?
O17A Cr6A O19A 90.3(4) . . ?
O17A Cr6A O22A 90.4(4) . . ?
O17A Cr6A O24A 89.4(4) . . ?
O19A Cr6A O22A 87.9(4) . . ?
O24A Cr6A F6A 87.1(3) . . ?
O24A Cr6A O19A 178.1(3) . . ?
O24A Cr6A O22A 90.3(4) . . ?
F6A Cr7A F7A 88.1(3) . . ?
F6A Cr7A O21A 92.9(4) . . ?
F6A Cr7A O23A 94.2(3) . . ?
F6A Cr7A O26A 178.8(4) . . ?
F6A Cr7A O28A 90.5(3) . . ?
F7A Cr7A O26A 92.2(4) . . ?
F7A Cr7A O28A 88.6(3) . . ?
O21A Cr7A F7A 178.7(4) . . ?
O21A Cr7A O26A 86.8(4) . . ?
O21A Cr7A O28A 90.6(4) . . ?
O23A Cr7A F7A 90.2(3) . . ?
O23A Cr7A O21A 90.5(4) . . ?
O23A Cr7A O26A 86.9(4) . . ?
O23A Cr7A O28A 175.1(4) . . ?
O26A Cr7A O28A 88.4(4) . . ?
F7A Cr8A F8A 89.8(3) . . ?
F7A Cr8A O25A 90.1(4) . . ?
F7A Cr8A O27A 90.6(4) . . ?
F7A Cr8A O30A 177.2(4) . . ?
F7A Cr8A O32A 91.7(4) . . ?
F8A Cr8A O25A 179.9(5) . . ?
F8A Cr8A O27A 88.2(4) . . ?
F8A Cr8A O30A 91.4(4) . . ?
F8A Cr8A O32A 90.3(3) . . ?
O25A Cr8A O30A 88.7(5) . . ?
O25A Cr8A O32A 89.7(4) . . ?
O27A Cr8A O25A 91.7(4) . . ?
O27A Cr8A O30A 86.9(5) . . ?
O27A Cr8A O32A 177.3(4) . . ?
O32A Cr8A O30A 90.8(5) . . ?
F1B Cr1B O2B 91.2(4) . . ?
F1B Cr1B O4B 92.0(4) . . ?
F1B Cr1B O29B 176.3(5) . . ?
F1B Cr1B O31B 92.4(4) . . ?
F8B Cr1B F1B 88.6(3) . . ?
F8B Cr1B O2B 179.7(5) . . ?
F8B Cr1B O4B 89.3(4) . . ?
F8B Cr1B O29B 94.4(4) . . ?
F8B Cr1B O31B 93.8(4) . . ?
O4B Cr1B O2B 90.5(6) . . ?
O4B Cr1B O29B 90.3(6) . . ?
O4B Cr1B O31B 174.7(6) . . ?
O29B Cr1B O2B 85.9(5) . . ?
O31B Cr1B O2B 86.4(5) . . ?
O31B Cr1B O29B 85.2(6) . . ?
F1B Cr2B F2B 88.4(4) . . ?
F1B Cr2B O3B 90.8(4) . . ?
F1B Cr2B O6B 176.7(7) . . ?
F1B Cr2B O8B 88.6(5) . . ?
F2B Cr2B O3B 93.6(5) . . ?
F2B Cr2B O6B 90.1(6) . . ?
O1B Cr2B F1B 94.4(4) . . ?
O1B Cr2B F2B 177.1(5) . . ?
O1B Cr2B O3B 87.1(6) . . ?
O1B Cr2B O6B 87.1(6) . . ?
O1B Cr2B O8B 88.5(6) . . ?
O6B Cr2B O3B 92.2(7) . . ?
O8B Cr2B F2B 90.9(5) . . ?
O8B Cr2B O3B 175.5(6) . . ?
O8B Cr2B O6B 88.5(8) . . ?
F2B Cr3B F3B 92.1(4) . . ?
F2B Cr3B O7B 90.3(4) . . ?
F2B Cr3B O10B 177.0(6) . . ?
O5B Cr3B F2B 85.8(7) . . ?
O5B Cr3B F3B 173.8(8) . . ?
O5B Cr3B O7B 96.4(8) . . ?
O5B Cr3B O10B 93.0(8) . . ?
O5B Cr3B O12B 80.6(9) . . ?
O7B Cr3B F3B 89.5(6) . . ?
O10B Cr3B F3B 89.4(6) . . ?
O10B Cr3B O7B 87.2(6) . . ?
O12B Cr3B F2B 86.3(5) . . ?
O12B Cr3B F3B 93.5(6) . . ?
O12B Cr3B O7B 175.6(8) . . ?
O12B Cr3B O10B 96.2(7) . . ?
F3B Cr4B F4B 88.7(4) . . ?
F3B Cr4B O11B 89.1(6) . . ?
F3B Cr4B O14B 173.5(8) . . ?
F3B Cr4B O16B 89.7(7) . . ?
F4B Cr4B O16B 90.1(6) . . ?
O9B Cr4B F3B 92.4(6) . . ?
O9B Cr4B F4B 178.5(8) . . ?
O9B Cr4B O11B 85.9(8) . . ?
O9B Cr4B O14B 86.8(7) . . ?
O9B Cr4B O16B 88.9(8) . . ?
O11B Cr4B F4B 95.2(6) . . ?
O11B Cr4B O14B 97.2(8) . . ?
O11B Cr4B O16B 174.6(6) . . ?
O14B Cr4B F4B 92.0(6) . . ?
O14B Cr4B O16B 83.9(8) . . ?
F4B Cr5B F5B 88.7(5) . . ?
F4B Cr5B O13B 91.8(7) . . ?
F4B Cr5B O15B 92.0(6) . . ?
F4B Cr5B O18B 177.4(7) . . ?
F4B Cr5B O20B 89.7(6) . . ?
F5B Cr5B O13B 178.2(6) . . ?
F5B Cr5B O15B 91.5(6) . . ?
F5B Cr5B O18B 93.4(6) . . ?
F5B Cr5B O20B 91.4(5) . . ?
O13B Cr5B O15B 90.2(8) . . ?
O13B Cr5B O18B 86.1(8) . . ?
O13B Cr5B O20B 86.9(7) . . ?
O15B Cr5B O20B 176.6(6) . . ?
O18B Cr5B O15B 89.5(8) . . ?
O18B Cr5B O20B 88.7(7) . . ?
F5B Cr6B O17B 93.3(5) . . ?
F5B Cr6B O19B 87.6(5) . . ?
F5B Cr6B O22B 176.1(6) . . ?
F5B Cr6B O24B 92.7(6) . . ?
F6B Cr6B F5B 88.4(4) . . ?
F6B Cr6B O17B 178.1(6) . . ?
F6B Cr6B O19B 89.4(4) . . ?
F6B Cr6B O22B 92.1(4) . . ?
F6B Cr6B O24B 91.2(4) . . ?
O17B Cr6B O19B 89.7(6) . . ?
O17B Cr6B O24B 89.8(6) . . ?
O22B Cr6B O17B 86.2(6) . . ?
O22B Cr6B O19B 88.6(6) . . ?
O22B Cr6B O24B 91.1(7) . . ?
O24B Cr6B O19B 179.4(5) . . ?
F6B Cr7B F7B 84.0(3) . . ?
F6B Cr7B O21B 94.1(4) . . ?
F6B Cr7B O23B 89.4(5) . . ?
F6B Cr7B O26B 175.1(4) . . ?
O21B Cr7B F7B 177.4(4) . . ?
O21B Cr7B O23B 91.3(6) . . ?
O23B Cr7B F7B 90.5(4) . . ?
O26B Cr7B F7B 92.6(4) . . ?
O26B Cr7B O21B 89.5(5) . . ?
O26B Cr7B O23B 87.1(5) . . ?
O28B Cr7B F6B 93.6(4) . . ?
O28B Cr7B F7B 91.2(3) . . ?
O28B Cr7B O21B 87.2(5) . . ?
O28B Cr7B O23B 176.7(5) . . ?
O28B Cr7B O26B 89.9(5) . . ?
F7B Cr8B F8B 88.0(3) . . ?
F7B Cr8B O25B 93.7(4) . . ?
F7B Cr8B O27B 91.9(3) . . ?
F7B Cr8B O30B 178.0(5) . . ?
F7B Cr8B O32B 89.9(4) . . ?
F8B Cr8B O32B 89.6(3) . . ?
O25B Cr8B F8B 175.8(4) . . ?
O25B Cr8B O27B 91.1(5) . . ?
O25B Cr8B O30B 87.1(5) . . ?
O25B Cr8B O32B 86.6(5) . . ?
O27B Cr8B F8B 92.7(4) . . ?
O27B Cr8B O30B 86.2(5) . . ?
O27B Cr8B O32B 177.1(5) . . ?
O30B Cr8B F8B 91.4(4) . . ?
O30B Cr8B O32B 91.9(5) . . ?
F1C Cr1C F8C 89.4(3) . . ?
F1C Cr1C O4C 91.7(4) . . ?
F1C Cr1C O29C 179.0(4) . . ?
F1C Cr1C O31C 91.4(4) . . ?
F8C Cr1C O4C 89.6(4) . . ?
F8C Cr1C O29C 91.4(4) . . ?
F8C Cr1C O31C 90.5(3) . . ?
O2C Cr1C F1C 91.7(4) . . ?
O2C Cr1C F8C 178.7(4) . . ?
O2C Cr1C O4C 91.1(5) . . ?
O2C Cr1C O29C 87.5(4) . . ?
O2C Cr1C O31C 88.7(5) . . ?
O4C Cr1C O31C 176.9(4) . . ?
O29C Cr1C O4C 87.8(5) . . ?
O29C Cr1C O31C 89.2(5) . . ?
F1C Cr2C O1C 92.9(4) . . ?
F1C Cr2C O3C 89.0(4) . . ?
F1C Cr2C O6C 176.0(5) . . ?
F2C Cr2C F1C 88.5(3) . . ?
F2C Cr2C O1C 177.9(5) . . ?
F2C Cr2C O3C 87.9(4) . . ?
F2C Cr2C O6C 90.9(4) . . ?
F2C Cr2C O8C 93.2(4) . . ?
O1C Cr2C O3C 90.5(5) . . ?
O1C Cr2C O6C 87.6(5) . . ?
O3C Cr2C O6C 87.0(5) . . ?
O8C Cr2C F1C 92.6(4) . . ?
O8C Cr2C O1C 88.4(5) . . ?
O8C Cr2C O3C 178.1(5) . . ?
O8C Cr2C O6C 91.3(5) . . ?
F3C Cr3C F2C 86.9(3) . . ?
F3C Cr3C O5C 179.3(4) . . ?
F3C Cr3C O7C 92.4(4) . . ?
F3C Cr3C O10C 92.1(3) . . ?
F3C Cr3C O12C 91.7(4) . . ?
O5C Cr3C F2C 92.4(4) . . ?
O5C Cr3C O7C 87.8(4) . . ?
O7C Cr3C F2C 90.8(3) . . ?
O10C Cr3C F2C 178.8(4) . . ?
O10C Cr3C O5C 88.5(4) . . ?
O10C Cr3C O7C 88.5(4) . . ?
O12C Cr3C F2C 88.0(4) . . ?
O12C Cr3C O5C 88.1(5) . . ?
O12C Cr3C O7C 175.7(4) . . ?
O12C Cr3C O10C 92.7(4) . . ?
F3C Cr4C F4C 85.8(3) . . ?
F3C Cr4C O9C 91.4(3) . . ?
F3C Cr4C O11C 91.2(4) . . ?
F3C Cr4C O14C 178.8(5) . . ?
F4C Cr4C O9C 177.1(3) . . ?
F4C Cr4C O11C 88.2(4) . . ?
O9C Cr4C O11C 91.1(5) . . ?
O14C Cr4C F4C 93.5(3) . . ?
O14C Cr4C O9C 89.3(4) . . ?
O14C Cr4C O11C 89.8(5) . . ?
O16C Cr4C F3C 90.5(4) . . ?
O16C Cr4C F4C 93.4(4) . . ?
O16C Cr4C O9C 87.3(5) . . ?
O16C Cr4C O11C 177.7(5) . . ?
O16C Cr4C O14C 88.6(5) . . ?
F4C Cr5C F5C 86.2(3) . . ?
F4C Cr5C O13C 93.5(3) . . ?
F4C Cr5C O15C 92.1(3) . . ?
F4C Cr5C O18C 178.3(3) . . ?
F4C Cr5C O20C 92.1(4) . . ?
F5C Cr5C O18C 92.1(3) . . ?
F5C Cr5C O20C 88.5(3) . . ?
O13C Cr5C F5C 178.2(4) . . ?
O13C Cr5C O18C 88.2(4) . . ?
O13C Cr5C O20C 89.7(4) . . ?
O15C Cr5C F5C 90.3(3) . . ?
O15C Cr5C O13C 91.5(4) . . ?
O15C Cr5C O18C 87.9(4) . . ?
O15C Cr5C O20C 175.6(4) . . ?
O18C Cr5C O20C 87.9(4) . . ?
F5C Cr6C O17C 91.1(4) . . ?
F5C Cr6C O19C 93.1(3) . . ?
F5C Cr6C O22C 178.9(4) . . ?
F5C Cr6C O24C 88.0(4) . . ?
F6C Cr6C F5C 89.5(3) . . ?
F6C Cr6C O17C 177.8(4) . . ?
F6C Cr6C O19C 90.6(4) . . ?
F6C Cr6C O22C 91.0(3) . . ?
F6C Cr6C O24C 88.6(4) . . ?
O17C Cr6C O22C 88.5(4) . . ?
O17C Cr6C O24C 89.3(5) . . ?
O19C Cr6C O17C 91.5(5) . . ?
O19C Cr6C O22C 85.9(4) . . ?
O19C Cr6C O24C 178.6(4) . . ?
O22C Cr6C O24C 92.9(4) . . ?
F6C Cr7C O23C 92.8(4) . . ?
F6C Cr7C O26C 178.1(4) . . ?
F7C Cr7C F6C 91.0(3) . . ?
F7C Cr7C O23C 91.2(4) . . ?
F7C Cr7C O26C 90.3(4) . . ?
O21C Cr7C F6C 91.7(4) . . ?
O21C Cr7C F7C 176.6(4) . . ?
O21C Cr7C O23C 90.8(5) . . ?
O21C Cr7C O26C 86.9(4) . . ?
O23C Cr7C O26C 88.6(5) . . ?
O28C Cr7C F6C 86.7(4) . . ?
O28C Cr7C F7C 89.5(4) . . ?
O28C Cr7C O21C 88.5(5) . . ?
O28C Cr7C O23C 179.1(4) . . ?
O28C Cr7C O26C 91.9(5) . . ?
F7C Cr8C F8C 89.4(3) . . ?
F7C Cr8C O25C 92.1(4) . . ?
F7C Cr8C O27C 90.3(4) . . ?
F7C Cr8C O30C 178.8(5) . . ?
F7C Cr8C O32C 90.4(4) . . ?
F8C Cr8C O25C 178.5(4) . . ?
F8C Cr8C O27C 89.2(4) . . ?
F8C Cr8C O30C 90.6(4) . . ?
F8C Cr8C O32C 93.0(3) . . ?
O25C Cr8C O27C 91.3(5) . . ?
O30C Cr8C O25C 88.0(5) . . ?
O30C Cr8C O27C 88.6(5) . . ?
O32C Cr8C O25C 86.6(5) . . ?
O32C Cr8C O27C 177.7(4) . . ?
O32C Cr8C O30C 90.8(5) . . ?
Cr1A F1A Cr2A 123.7(4) . . ?
Cr3A F2A Cr2A 123.7(4) . . ?
Cr4A F3A Cr3A 123.8(3) . . ?
Cr4A F4A Cr5A 121.2(4) . . ?
Cr5A F5A Cr6A 121.0(3) . . ?
Cr7A F6A Cr6A 121.3(3) . . ?
Cr8A F7A Cr7A 124.4(3) . . ?
Cr8A F8A Cr1A 124.9(3) . . ?
C1A O1A Cr1A 131.3(10) . . ?
C1A O2A Cr2A 135.4(11) . . ?
O1A C1A C2A 119.7(13) . . ?
O2A C1A O1A 126.7(14) . . ?
O2A C1A C2A 113.4(13) . . ?
C3A C2A C1A 106.2(13) . . ?
C3A C2A C5A 112.2(16) . . ?
C4A C2A C1A 106.5(13) . . ?
C4A C2A C3A 112.4(16) . . ?
C4A C2A C5A 110.9(16) . . ?
C5A C2A C1A 108.3(14) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A O3A Cr2A 135.8(11) . . ?
C6A O4A Cr1A 134.5(10) . . ?
O3A C6A C7A 120.0(13) . . ?
O4A C6A O3A 123.2(12) . . ?
O4A C6A C7A 116.6(12) . . ?
C8A C7A C6A 109.4(13) . . ?
C8A C7A C10A 109.0(15) . . ?
C9A C7A C6A 109.6(13) . . ?
C9A C7A C8A 109.3(14) . . ?
C9A C7A C10A 108.4(15) . . ?
C10A C7A C6A 111.1(12) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C11A O5A Cr3A 135.9(11) . . ?
C11A O6A Cr2A 134.1(10) . . ?
O5A C11A C12A 119.1(13) . . ?
O6A C11A O5A 124.3(13) . . ?
O6A C11A C12A 116.3(13) . . ?
C13A C12A C11A 110.2(12) . . ?
C14A C12A C11A 108.4(13) . . ?
C14A C12A C13A 108.6(15) . . ?
C14A C12A C15A 114.5(16) . . ?
C15A C12A C11A 107.0(12) . . ?
C15A C12A C13A 108.2(15) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14C 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14C C14A H14E 109.5 . . ?
H14C C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C16A O7A Cr3A 130.8(9) . . ?
C16A O8A Cr2A 135.5(9) . . ?
O7A C16A C17A 116.3(12) . . ?
O8A C16A O7A 126.7(12) . . ?
O8A C16A C17A 116.4(12) . . ?
C18A C17A C16A 109.9(11) . . ?
C19A C17A C16A 108.3(12) . . ?
C19A C17A C18A 109.5(13) . . ?
C20A C17A C16A 105.9(11) . . ?
C20A C17A C18A 115.7(15) . . ?
C20A C17A C19A 107.3(14) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C21A O9A Cr4A 134.8(10) . . ?
C21A O10A Cr3A 133.8(10) . . ?
O9A C21A O10A 124.6(13) . . ?
O9A C21A C22A 117.4(12) . . ?
O10A C21A C22A 118.0(12) . . ?
C23A C22A C21A 109.8(12) . . ?
C24A C22A C21A 108.7(13) . . ?
C24A C22A C23A 108.7(16) . . ?
C25A C22A C21A 109.0(13) . . ?
C25A C22A C23A 111.4(15) . . ?
C25A C22A C24A 109.2(14) . . ?
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 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C26A O11A Cr4A 133.5(8) . . ?
C26A O12A Cr3A 134.2(8) . . ?
O11A C26A O12A 126.4(11) . . ?
O11A C26A C27A 117.8(11) . . ?
O12A C26A C27A 115.2(10) . . ?
C28A C27A C26A 111.2(11) . . ?
C28A C27A C30A 109.2(13) . . ?
C29A C27A C26A 105.0(11) . . ?
C29A C27A C28A 111.9(14) . . ?
C29A C27A C30A 108.9(13) . . ?
C30A C27A C26A 110.5(11) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C31A O13A Cr5A 134.0(9) . . ?
C31A O14A Cr4A 130.7(8) . . ?
O13A C31A O14A 125.2(11) . . ?
O13A C31A C32A 118.4(11) . . ?
O14A C31A C32A 116.4(10) . . ?
C33A C32A C31A 111.0(10) . . ?
C34A C32A C31A 106.0(11) . . ?
C34A C32A C33A 109.4(12) . . ?
C34A C32A C35A 111.7(12) . . ?
C35A C32A C31A 108.2(10) . . ?
C35A C32A C33A 110.4(12) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A O15A Cr5A 129.8(7) . . ?
C36A O16A Cr4A 136.5(8) . . ?
O15A C36A O16A 124.7(10) . . ?
O15A C36A C37A 118.5(10) . . ?
O16A C36A C37A 116.0(10) . . ?
C38A C37A C36A 110.5(10) . . ?
C38A C37A C39A 110.7(13) . . ?
C38A C37A C40A 111.0(14) . . ?
C39A C37A C36A 109.3(11) . . ?
C40A C37A C36A 109.0(11) . . ?
C40A C37A C39A 106.2(14) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C41A O17A Cr6A 134.4(8) . . ?
C41A O18A Cr5A 133.1(8) . . ?
O17A C41A O18A 127.5(12) . . ?
O17A C41A C42A 117.8(11) . . ?
O18A C41A C42A 114.6(11) . . ?
C43A C42A C41A 109.3(11) . . ?
C44A C42A C41A 108.7(11) . . ?
C44A C42A C43A 112.2(13) . . ?
C44A C42A C45A 110.6(14) . . ?
C45A C42A C41A 107.3(12) . . ?
C45A C42A C43A 108.6(14) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C46A O19A Cr6A 130.3(8) . . ?
C46A O20A Cr5A 134.4(8) . . ?
O19A C46A O20A 125.5(10) . . ?
O19A C46A C47A 118.9(10) . . ?
O20A C46A C47A 115.5(10) . . ?
C48A C47A C46A 110.1(11) . . ?
C48A C47A C50A 109.4(12) . . ?
C49A C47A C46A 106.1(11) . . ?
C49A C47A C48A 110.5(13) . . ?
C49A C47A C50A 111.8(13) . . ?
C50A C47A C46A 108.9(11) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C51A O21A Cr7A 130.2(9) . . ?
C51A O22A Cr6A 132.0(9) . . ?
O21A C51A C52A 119.9(12) . . ?
O22A C51A O21A 127.1(12) . . ?
O22A C51A C52A 112.8(12) . . ?
C53A C52A C51A 111.7(13) . . ?
C53A C52A C54A 111.8(15) . . ?
C53A C52A C55A 108.3(15) . . ?
C54A C52A C51A 107.2(13) . . ?
C55A C52A C51A 105.3(12) . . ?
C55A C52A C54A 112.4(16) . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C56A O23A Cr7A 135.4(7) . . ?
C56A O24A Cr6A 127.3(7) . . ?
O23A C56A O24A 126.8(9) . . ?
O23A C56A C57A 117.0(9) . . ?
O24A C56A C57A 116.1(9) . . ?
C58A C57A C56A 108.8(9) . . ?
C59A C57A C56A 107.2(10) . . ?
C59A C57A C58A 108.2(12) . . ?
C60A C57A C56A 108.6(10) . . ?
C60A C57A C58A 115.0(13) . . ?
C60A C57A C59A 108.8(13) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C61A O25A Cr8A 129.5(9) . . ?
C61A O26A Cr7A 133.7(9) . . ?
O25A C61A O26A 125.5(12) . . ?
O25A C61A C62A 117.8(12) . . ?
O26A C61A C62A 116.7(12) . . ?
C63A C62A C61A 108.2(12) . . ?
C64A C62A C61A 108.2(12) . . ?
C64A C62A C63A 111.1(14) . . ?
C64A C62A C65A 109.2(14) . . ?
C65A C62A C61A 110.4(12) . . ?
C65A C62A C63A 109.7(14) . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62A C64A H64A 109.5 . . ?
C62A C64A H64B 109.5 . . ?
C62A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 109.5 . . ?
C62A C65A H65B 109.5 . . ?
C62A C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C66A O27A Cr8A 136.8(9) . . ?
C66A O28A Cr7A 128.1(8) . . ?
O27A C66A C67A 118.1(12) . . ?
O28A C66A O27A 125.7(11) . . ?
O28A C66A C67A 116.0(11) . . ?
C68A C67A C66A 111.6(13) . . ?
C69A C67A C66A 104.9(12) . . ?
C69A C67A C68A 110.7(15) . . ?
C69A C67A C70A 107.5(15) . . ?
C70A C67A C66A 112.8(12) . . ?
C70A C67A C68A 109.2(15) . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67A C69A H69A 109.5 . . ?
C67A C69A H69B 109.5 . . ?
C67A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67A C70A H70A 109.5 . . ?
C67A C70A H70B 109.5 . . ?
C67A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C71A O29A Cr1A 139.6(11) . . ?
C71A O30A Cr8A 134.9(10) . . ?
O29A C71A C72A 119.9(14) . . ?
O30A C71A O29A 122.8(14) . . ?
O30A C71A C72A 117.2(13) . . ?
C73A C72A C71A 110.9(13) . . ?
C73A C72A C75A 108.1(15) . . ?
C74A C72A C71A 109.4(12) . . ?
C74A C72A C73A 112.2(15) . . ?
C74A C72A C75A 109.7(16) . . ?
C75A C72A C71A 106.4(14) . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72A C75A H75A 109.5 . . ?
C72A C75A H75B 109.5 . . ?
C72A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C76A O31A Cr1A 136.1(9) . . ?
C76A O32A Cr8A 136.4(9) . . ?
O31A C76A C77A 118.1(11) . . ?
O32A C76A O31A 122.8(11) . . ?
O32A C76A C77A 119.0(11) . . ?
C78A C77A C76A 109.2(11) . . ?
C78A C77A C80A 111.0(13) . . ?
C79A C77A C76A 110.5(10) . . ?
C79A C77A C78A 109.5(13) . . ?
C79A C77A C80A 112.2(13) . . ?
C80A C77A C76A 104.3(11) . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77A C79A H79A 109.5 . . ?
C77A C79A H79B 109.5 . . ?
C77A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77A C80A H80A 109.5 . . ?
C77A C80A H80B 109.5 . . ?
C77A C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C81A N1A Ni2D 120.6(9) . . ?
C85A N1A Ni2D 121.0(8) . . ?
C85A N1A C81A 118.0(11) . . ?
N1A C81A H81A 118.0 . . ?
C82A C81A N1A 124.1(12) . . ?
C82A C81A H81A 118.0 . . ?
C81A C82A H82A 120.6 . . ?
C81A C82A C83A 118.8(12) . . ?
C83A C82A H82A 120.6 . . ?
C82A C83A C84A 119.7(11) . . ?
C82A C83A C86A 121.6(11) . . ?
C84A C83A C86A 117.8(11) . . ?
C83A C84A H84A 122.2 . . ?
C83A C84A C85A 115.7(11) . . ?
C85A C84A H84A 122.2 . . ?
N1A C85A C84A 123.1(10) . . ?
N1A C85A H85A 118.4 . . ?
C84A C85A H85A 118.4 . . ?
C87A C86A C83A 116.6(12) . . ?
C91A C86A C83A 122.1(12) . . ?
C91A C86A C87A 121.3(11) . . ?
C86A C87A H87A 119.6 . . ?
C86A C87A C88A 120.7(12) . . ?
C88A C87A H87A 119.6 . . ?
C87A C88A H88A 120.7 . . ?
C87A C88A C89A 118.7(11) . . ?
C89A C88A H88A 120.7 . . ?
C88A C89A C92A 122.4(10) . . ?
C90A C89A C88A 120.6(10) . . ?
C90A C89A C92A 117.1(11) . . ?
C89A C90A H90A 121.1 . . ?
C89A C90A C91A 117.8(12) . . ?
C91A C90A H90A 121.1 . . ?
C86A C91A C90A 120.8(12) . . ?
C86A C91A H91A 119.6 . . ?
C90A C91A H91A 119.6 . . ?
C89A C92A H92A 108.6 . . ?
C89A C92A H92B 108.6 . . ?
H92A C92A H92B 107.6 . . ?
N2A C92A C89A 114.5(10) . . ?
N2A C92A H92A 108.6 . . ?
N2A C92A H92B 108.6 . . ?
C92A N2A H2AA 108.8 . . ?
C92A N2A H2AB 108.8 . . ?
C92A N2A C93A 113.9(9) . . ?
H2AA N2A H2AB 107.7 . . ?
C93A N2A H2AA 108.8 . . ?
C93A N2A H2AB 108.8 . . ?
N2A C93A H93A 108.2 . . ?
N2A C93A H93B 108.2 . . ?
H93A C93A H93B 107.3 . . ?
C94A C93A N2A 116.5(9) . . ?
C94A C93A H93A 108.2 . . ?
C94A C93A H93B 108.2 . . ?
C93A C94A H94A 109.6 . . ?
C93A C94A H94B 109.6 . . ?
C93A C94A C95A 110.4(10) . . ?
H94A C94A H94B 108.1 . . ?
C95A C94A H94A 109.6 . . ?
C95A C94A H94B 109.6 . . ?
C94A C95A H95A 108.9 . . ?
C94A C95A H95B 108.9 . . ?
H95A C95A H95B 107.8 . . ?
C96A C95A C94A 113.2(10) . . ?
C96A C95A H95A 108.9 . . ?
C96A C95A H95B 108.9 . . ?
C95A C96A H96A 109.4 . . ?
C95A C96A H96B 109.4 . . ?
H96A C96A H96B 108.0 . . ?
C97A C96A C95A 111.1(9) . . ?
C97A C96A H96A 109.4 . . ?
C97A C96A H96B 109.4 . . ?
C98A C97A C96A 121.6(9) . . ?
C98A C97A CX2A 120.0 . . ?
CX2A C97A C96A 118.4(9) . . ?
C97A C98A H98A 120.0 . . ?
C97A C98A C99A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C98A C99A H99A 120.0 . . ?
CX0A C99A C98A 120.0 . . ?
CX0A C99A H99A 120.0 . . ?
C99A CX0A HX0A 120.0 . . ?
C99A CX0A CX1A 120.0 . . ?
CX1A CX0A HX0A 120.0 . . ?
CX0A CX1A HX1A 120.0 . . ?
CX0A CX1A CX2A 120.0 . . ?
CX2A CX1A HX1A 120.0 . . ?
C97A CX2A HX2A 120.0 . . ?
CX1A CX2A C97A 120.0 . . ?
CX1A CX2A HX2A 120.0 . . ?
Cr2B F1B Cr1B 123.1(4) . . ?
Cr2B F2B Cr3B 125.4(4) . . ?
Cr4B F3B Cr3B 122.3(6) . . ?
Cr5B F4B Cr4B 124.0(6) . . ?
Cr5B F5B Cr6B 124.4(5) . . ?
Cr6B F6B Cr7B 122.4(4) . . ?
Cr8B F7B Cr7B 121.0(4) . . ?
Cr1B F8B Cr8B 122.7(4) . . ?
C1B O1B Cr2B 138.6(12) . . ?
C1B O2B Cr1B 131.4(10) . . ?
O1B C1B O2B 123.3(14) . . ?
O1B C1B C2B 122.0(14) . . ?
O2B C1B C2B 113.7(12) . . ?
C3B C2B C1B 107.0(13) . . ?
C3B C2B C5B 109.5(14) . . ?
C4B C2B C1B 108.1(12) . . ?
C4B C2B C3B 111.3(16) . . ?
C4B C2B C5B 112.1(15) . . ?
C5B C2B C1B 108.6(14) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B O3B Cr2B 131.9(10) . . ?
C6B O4B Cr1B 139.6(10) . . ?
O3B C6B C7B 119.5(14) . . ?
O4B C6B O3B 122.3(14) . . ?
O4B C6B C7B 117.9(13) . . ?
C8B C7B C6B 109.1(13) . . ?
C8B C7B C10B 109.7(15) . . ?
C9B C7B C6B 105.9(13) . . ?
C9B C7B C8B 116.9(16) . . ?
C9B C7B C10B 104.2(15) . . ?
C10B C7B C6B 111.0(14) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C11B O5B Cr3B 142.8(15) . . ?
C11B O6B Cr2B 131.7(14) . . ?
O5B C11B C12B 127.1(16) . . ?
O6B C11B O5B 121.8(16) . . ?
O6B C11B C12B 110.9(14) . . ?
C13B C12B C11B 108.5(16) . . ?
C14B C12B C11B 111.3(16) . . ?
C14B C12B C13B 108.0(18) . . ?
C15B C12B C11B 110.3(15) . . ?
C15B C12B C13B 109.8(17) . . ?
C15B C12B C14B 108.9(18) . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
C12B C13B H13G 109.5 . . ?
H13E C13B H13F 109.5 . . ?
H13E C13B H13G 109.5 . . ?
H13F C13B H13G 109.5 . . ?
C12B C14B H14G 109.5 . . ?
C12B C14B H14H 109.5 . . ?
C12B C14B H14I 109.5 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16B O7B Cr3B 135.6(11) . . ?
C16B O8B Cr2B 139.1(10) . . ?
O7B C16B O8B 121.4(14) . . ?
O7B C16B C17B 119.9(13) . . ?
O8B C16B C17B 118.5(13) . . ?
C18B C17B C16B 110.4(13) . . ?
C18B C17B C20B 108.4(15) . . ?
C19B C17B C16B 109.0(13) . . ?
C19B C17B C18B 114.1(17) . . ?
C19B C17B C20B 108.1(15) . . ?
C20B C17B C16B 106.5(13) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21B O9B Cr4B 136.6(13) . . ?
C21B O10B Cr3B 137.3(12) . . ?
O9B C21B C22B 123.4(15) . . ?
O10B C21B O9B 122.0(16) . . ?
O10B C21B C22B 114.6(14) . . ?
C23B C22B C21B 109.7(14) . . ?
C24B C22B C21B 110.2(15) . . ?
C24B C22B C23B 112.7(17) . . ?
C24B C22B C25B 105.6(17) . . ?
C25B C22B C21B 106.8(15) . . ?
C25B C22B C23B 111.6(17) . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
C22B C23B H23G 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H23E C23B H23G 109.5 . . ?
H23F C23B H23G 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
C22B C24B H24G 109.5 . . ?
H24E C24B H24F 109.5 . . ?
H24E C24B H24G 109.5 . . ?
H24F C24B H24G 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
C22B C25B H25G 109.5 . . ?
H25E C25B H25F 109.5 . . ?
H25E C25B H25G 109.5 . . ?
H25F C25B H25G 109.5 . . ?
C26B O11B Cr4B 140.8(14) . . ?
C26B O12B Cr3B 129.9(14) . . ?
O11B C26B O12B 119.2(17) . . ?
O11B C26B C27B 121.8(17) . . ?
O12B C26B C27B 115.6(15) . . ?
C28B C27B C26B 110.7(15) . . ?
C29B C27B C26B 109.2(15) . . ?
C29B C27B C28B 105.9(17) . . ?
C29B C27B C30B 110.3(18) . . ?
C30B C27B C26B 110.6(16) . . ?
C30B C27B C28B 110.0(17) . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
C27B C28B H28G 109.5 . . ?
H28E C28B H28F 109.5 . . ?
H28E C28B H28G 109.5 . . ?
H28F C28B H28G 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
C27B C29B H29G 109.5 . . ?
H29E C29B H29F 109.5 . . ?
H29E C29B H29G 109.5 . . ?
H29F C29B H29G 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
C27B C30B H30G 109.5 . . ?
H30E C30B H30F 109.5 . . ?
H30E C30B H30G 109.5 . . ?
H30F C30B H30G 109.5 . . ?
C31B O13B Cr5B 135.4(13) . . ?
C31B O14B Cr4B 130.4(15) . . ?
O13B C31B O14B 119.8(17) . . ?
O13B C31B C32B 116.1(15) . . ?
O14B C31B C32B 117.0(15) . . ?
C33B C32B C31B 104.2(15) . . ?
C34B C32B C31B 113.2(16) . . ?
C34B C32B C33B 109.4(17) . . ?
C34B C32B C35B 111.2(17) . . ?
C35B C32B C31B 109.6(14) . . ?
C35B C32B C33B 108.9(17) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34G 109.5 . . ?
C32B C34B H34H 109.5 . . ?
C32B C34B H34I 109.5 . . ?
H34G C34B H34H 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C32B C35B H35G 109.5 . . ?
C32B C35B H35H 109.5 . . ?
C32B C35B H35I 109.5 . . ?
H35G C35B H35H 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C36B O15B Cr5B 136.4(15) . . ?
C36B O16B Cr4B 128.5(13) . . ?
O15B C36B C37B 119.4(15) . . ?
O16B C36B O15B 127.3(17) . . ?
O16B C36B C37B 113.1(14) . . ?
C38B C37B C36B 107.9(13) . . ?
C39B C37B C36B 108.3(14) . . ?
C39B C37B C38B 111.3(16) . . ?
C39B C37B C40B 107.3(14) . . ?
C40B C37B C36B 106.8(15) . . ?
C40B C37B C38B 114.9(16) . . ?
C37B C38B H38G 109.5 . . ?
C37B C38B H38H 109.5 . . ?
C37B C38B H38I 109.5 . . ?
H38G C38B H38H 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
C37B C40B H40G 109.5 . . ?
H40E C40B H40F 109.5 . . ?
H40E C40B H40G 109.5 . . ?
H40F C40B H40G 109.5 . . ?
C41B O17B Cr6B 135.9(12) . . ?
C41B O18B Cr5B 137.3(11) . . ?
O17B C41B O18B 121.5(16) . . ?
O17B C41B C42B 118.4(14) . . ?
O18B C41B C42B 117.4(14) . . ?
C43B C42B C41B 111.1(14) . . ?
C43B C42B C45B 110.2(16) . . ?
C44B C42B C41B 108.2(14) . . ?
C44B C42B C43B 109.9(16) . . ?
C44B C42B C45B 110.6(16) . . ?
C45B C42B C41B 106.8(14) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
C42B C45B H45G 109.5 . . ?
H45E C45B H45F 109.5 . . ?
H45E C45B H45G 109.5 . . ?
H45F C45B H45G 109.5 . . ?
C46B O19B Cr6B 136.4(11) . . ?
C46B O20B Cr5B 134.9(12) . . ?
O19B C46B O20B 122.7(15) . . ?
O19B C46B C47B 121.7(14) . . ?
O20B C46B C47B 115.5(13) . . ?
C48B C47B C46B 110.9(13) . . ?
C49B C47B C46B 109.7(13) . . ?
C49B C47B C48B 108.3(13) . . ?
C50B C47B C46B 107.8(13) . . ?
C50B C47B C48B 110.9(15) . . ?
C50B C47B C49B 109.3(14) . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C51B O21B Cr7B 131.9(11) . . ?
C51B O22B Cr6B 130.1(11) . . ?
O21B C51B O22B 128.8(15) . . ?
O21B C51B C52B 116.2(13) . . ?
O22B C51B C52B 113.9(13) . . ?
C53B C52B C51B 110.3(14) . . ?
C53B C52B C54B 112.2(18) . . ?
C53B C52B C55B 111.4(17) . . ?
C54B C52B C51B 107.3(16) . . ?
C54B C52B C55B 108.8(16) . . ?
C55B C52B C51B 106.7(14) . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C56B O23B Cr7B 129.7(10) . . ?
C56B O24B Cr6B 136.5(11) . . ?
O23B C56B C57B 117.0(13) . . ?
O24B C56B O23B 125.5(14) . . ?
O24B C56B C57B 116.8(13) . . ?
C58B C57B C56B 108.8(13) . . ?
C59B C57B C56B 104.2(14) . . ?
C59B C57B C58B 113.1(17) . . ?
C59B C57B C60B 111.3(16) . . ?
C60B C57B C56B 107.2(15) . . ?
C60B C57B C58B 111.7(17) . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57B C60B H60D 109.5 . . ?
C57B C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61B O25B Cr8B 138.1(9) . . ?
C61B O26B Cr7B 134.8(9) . . ?
O25B C61B C62B 117.9(11) . . ?
O26B C61B O25B 124.0(12) . . ?
O26B C61B C62B 118.0(12) . . ?
C63B C62B C61B 110.3(12) . . ?
C64B C62B C61B 106.9(12) . . ?
C64B C62B C63B 105.8(13) . . ?
C65B C62B C61B 109.1(11) . . ?
C65B C62B C63B 111.9(15) . . ?
C65B C62B C64B 112.7(15) . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65D 109.5 . . ?
C62B C65B H65E 109.5 . . ?
C62B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C66B O27B Cr8B 133.2(9) . . ?
C66B O28B Cr7B 134.0(9) . . ?
O27B C66B C67B 116.4(12) . . ?
O28B C66B O27B 126.0(11) . . ?
O28B C66B C67B 116.3(12) . . ?
C68B C67B C66B 108.3(12) . . ?
C68B C67B C70B 109.0(13) . . ?
C69B C67B C66B 106.6(12) . . ?
C69B C67B C68B 109.3(14) . . ?
C69B C67B C70B 112.0(14) . . ?
C70B C67B C66B 111.5(12) . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67B C70B H70D 109.5 . . ?
C67B C70B H70E 109.5 . . ?
C67B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C71B O29B Cr1B 133.7(10) . . ?
C71B O30B Cr8B 134.5(10) . . ?
O29B C71B C72B 117.3(12) . . ?
O30B C71B O29B 124.5(13) . . ?
O30B C71B C72B 118.0(12) . . ?
C71B C72B C73B 108.5(14) . . ?
C74B C72B C71B 107.4(13) . . ?
C74B C72B C73B 105.9(15) . . ?
C74B C72B C75B 115.8(15) . . ?
C75B C72B C71B 111.9(13) . . ?
C75B C72B C73B 107.0(16) . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C72B C75B H75D 109.5 . . ?
C72B C75B H75E 109.5 . . ?
C72B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C76B O31B Cr1B 136.3(9) . . ?
C76B O32B Cr8B 132.3(9) . . ?
O31B C76B O32B 126.1(11) . . ?
O31B C76B C77B 118.0(11) . . ?
O32B C76B C77B 115.7(11) . . ?
C78B C77B C76B 102.0(13) . . ?
C79B C77B C76B 111.1(13) . . ?
C79B C77B C78B 111.7(15) . . ?
C80B C77B C76B 111.5(12) . . ?
C80B C77B C78B 105.8(16) . . ?
C80B C77B C79B 114.1(15) . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C77B C79B H79D 109.5 . . ?
C77B C79B H79E 109.5 . . ?
C77B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C77B C80B H80D 109.5 . . ?
C77B C80B H80E 109.5 . . ?
C77B C80B H80F 109.5 . . ?
H80D C80B H80E 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C81B N1B Ni4D 120.9(9) . . ?
C81B N1B C85B 119.3(11) . . ?
C85B N1B Ni4D 119.7(9) . . ?
N1B C81B H81B 118.2 . . ?
N1B C81B C82B 123.5(12) . . ?
C82B C81B H81B 118.2 . . ?
C81B C82B H82B 119.7 . . ?
C83B C82B C81B 120.6(12) . . ?
C83B C82B H82B 119.7 . . ?
C82B C83B C84B 116.4(12) . . ?
C82B C83B C86B 121.9(12) . . ?
C84B C83B C86B 121.7(12) . . ?
C83B C84B H84B 119.3 . . ?
C83B C84B C85B 121.4(13) . . ?
C85B C84B H84B 119.3 . . ?
N1B C85B C84B 118.3(12) . . ?
N1B C85B H85B 120.9 . . ?
C84B C85B H85B 120.9 . . ?
C87B C86B C83B 120.0(14) . . ?
C87B C86B C91B 116.2(13) . . ?
C91B C86B C83B 123.7(13) . . ?
C86B C87B H87B 117.9 . . ?
C86B C87B C88B 124.2(14) . . ?
C88B C87B H87B 117.9 . . ?
C87B C88B H88B 120.4 . . ?
C89B C88B C87B 119.3(14) . . ?
C89B C88B H88B 120.4 . . ?
C88B C89B C92B 123.4(14) . . ?
C90B C89B C88B 116.9(13) . . ?
C90B C89B C92B 119.4(15) . . ?
C89B C90B H90B 119.3 . . ?
C89B C90B C91B 121.3(15) . . ?
C91B C90B H90B 119.3 . . ?
C86B C91B C90B 121.6(14) . . ?
C86B C91B H91B 119.2 . . ?
C90B C91B H91B 119.2 . . ?
C89B C92B H92C 107.7 . . ?
C89B C92B H92D 107.7 . . ?
H92C C92B H92D 107.1 . . ?
N2B C92B C89B 118.5(13) . . ?
N2B C92B H92C 107.7 . . ?
N2B C92B H92D 107.7 . . ?
C92B N2B H2BA 107.1 . . ?
C92B N2B H2BB 107.1 . . ?
C92B N2B C93B 121.1(13) . . ?
H2BA N2B H2BB 106.8 . . ?
C93B N2B H2BA 107.1 . . ?
C93B N2B H2BB 107.1 . . ?
N2B C93B H93C 107.9 . . ?
N2B C93B H93D 107.9 . . ?
H93C C93B H93D 107.2 . . ?
C94B C93B N2B 117.8(14) . . ?
C94B C93B H93C 107.9 . . ?
C94B C93B H93D 107.9 . . ?
C93B C94B H94C 109.1 . . ?
C93B C94B H94D 109.1 . . ?
C93B C94B C95B 112.4(17) . . ?
H94C C94B H94D 107.9 . . ?
C95B C94B H94C 109.1 . . ?
C95B C94B H94D 109.1 . . ?
C94B C95B H95C 107.1 . . ?
C94B C95B H95D 107.1 . . ?
H95C C95B H95D 106.8 . . ?
C96B C95B C94B 121(2) . . ?
C96B C95B H95C 107.1 . . ?
C96B C95B H95D 107.1 . . ?
C95B C96B H96C 104.3 . . ?
C95B C96B H96D 104.3 . . ?
H96C C96B H96D 105.6 . . ?
C97B C96B C95B 132(2) . . ?
C97B C96B H96C 104.3 . . ?
C97B C96B H96D 104.3 . . ?
C98B C97B C96B 120.3(19) . . ?
C98B C97B CX2B 120.0 . . ?
CX2B C97B C96B 119.7(19) . . ?
C97B C98B H98B 120.0 . . ?
C99B C98B C97B 120.0 . . ?
C99B C98B H98B 120.0 . . ?
C98B C99B H99B 120.0 . . ?
C98B C99B CX0B 120.0 . . ?
CX0B C99B H99B 120.0 . . ?
C99B CX0B HX0B 120.0 . . ?
CX1B CX0B C99B 120.0 . . ?
CX1B CX0B HX0B 120.0 . . ?
CX0B CX1B HX1B 120.0 . . ?
CX0B CX1B CX2B 120.0 . . ?
CX2B CX1B HX1B 120.0 . . ?
C97B CX2B HX2B 120.0 . . ?
CX1B CX2B C97B 120.0 . . ?
CX1B CX2B HX2B 120.0 . . ?
Cr1C F1C Cr2C 123.0(4) . . ?
Cr2C F2C Cr3C 121.5(4) . . ?
Cr3C F3C Cr4C 122.2(4) . . ?
Cr5C F4C Cr4C 120.5(3) . . ?
Cr6C F5C Cr5C 121.9(3) . . ?
Cr6C F6C Cr7C 123.3(4) . . ?
Cr8C F7C Cr7C 125.4(3) . . ?
Cr1C F8C Cr8C 122.7(3) . . ?
C1C O1C Cr2C 136.4(9) . . ?
C1C O2C Cr1C 133.8(9) . . ?
O1C C1C C2C 117.9(12) . . ?
O2C C1C O1C 123.6(11) . . ?
O2C C1C C2C 118.3(12) . . ?
C3C C2C C1C 108.6(13) . . ?
C3C C2C C4C 109.8(14) . . ?
C3C C2C C5C 108.5(14) . . ?
C4C C2C C1C 110.3(12) . . ?
C4C C2C C5C 110.4(15) . . ?
C5C C2C C1C 109.2(12) . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C6C O3C Cr2C 132.8(10) . . ?
C6C O4C Cr1C 135.5(9) . . ?
O3C C6C C7C 118.8(12) . . ?
O4C C6C O3C 124.5(13) . . ?
O4C C6C C7C 116.7(12) . . ?
C8C C7C C6C 112.9(13) . . ?
C8C C7C C10C 104.5(15) . . ?
C9C C7C C6C 103.9(13) . . ?
C9C C7C C8C 111.5(15) . . ?
C9C C7C C10C 112.0(15) . . ?
C10C C7C C6C 112.3(14) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C11C O5C Cr3C 135.7(9) . . ?
C11C O6C Cr2C 132.8(10) . . ?
O5C C11C C12C 117.6(12) . . ?
O6C C11C O5C 122.8(12) . . ?
O6C C11C C12C 119.6(12) . . ?
C13C C12C C11C 109.5(12) . . ?
C14C C12C C11C 108.7(12) . . ?
C14C C12C C13C 109.2(14) . . ?
C14C C12C C15C 111.1(14) . . ?
C15C C12C C11C 108.0(13) . . ?
C15C C12C C13C 110.2(14) . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
C12C C13C H13J 109.5 . . ?
H13H C13C H13I 109.5 . . ?
H13H C13C H13J 109.5 . . ?
H13I C13C H13J 109.5 . . ?
C12C C14C H14J 109.5 . . ?
C12C C14C H14K 109.5 . . ?
C12C C14C H14L 109.5 . . ?
H14J C14C H14K 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
C12C C15C H15G 109.5 . . ?
C12C C15C H15H 109.5 . . ?
C12C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C16C O7C Cr3C 128.6(9) . . ?
C16C O8C Cr2C 137.6(9) . . ?
O7C C16C O8C 125.4(12) . . ?
O7C C16C C17C 119.2(11) . . ?
O8C C16C C17C 115.1(11) . . ?
C18C C17C C16C 110.4(11) . . ?
C18C C17C C19C 107.7(13) . . ?
C18C C17C C20C 110.9(11) . . ?
C19C C17C C16C 110.8(11) . . ?
C19C C17C C20C 110.4(13) . . ?
C20C C17C C16C 106.7(11) . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19J 109.5 . . ?
C17C C19C H19K 109.5 . . ?
C17C C19C H19L 109.5 . . ?
H19J C19C H19K 109.5 . . ?
H19J C19C H19L 109.5 . . ?
H19K C19C H19L 109.5 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20H 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C21C O9C Cr4C 134.8(8) . . ?
C21C O10C Cr3C 131.4(9) . . ?
O9C C21C O10C 125.5(11) . . ?
O9C C21C C22C 118.0(11) . . ?
O10C C21C C22C 116.6(11) . . ?
C23C C22C C21C 105.2(12) . . ?
C23C C22C C25C 106.0(14) . . ?
C24C C22C C21C 110.8(12) . . ?
C24C C22C C23C 115.2(15) . . ?
C24C C22C C25C 110.0(16) . . ?
C25C C22C C21C 109.5(12) . . ?
C22C C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
C22C C23C H23J 109.5 . . ?
H23H C23C H23I 109.5 . . ?
H23H C23C H23J 109.5 . . ?
H23I C23C H23J 109.5 . . ?
C22C C24C H24H 109.5 . . ?
C22C C24C H24I 109.5 . . ?
C22C C24C H24J 109.5 . . ?
H24H C24C H24I 109.5 . . ?
H24H C24C H24J 109.5 . . ?
H24I C24C H24J 109.5 . . ?
C22C C25C H25H 109.5 . . ?
C22C C25C H25I 109.5 . . ?
C22C C25C H25J 109.5 . . ?
H25H C25C H25I 109.5 . . ?
H25H C25C H25J 109.5 . . ?
H25I C25C H25J 109.5 . . ?
C26C O11C Cr4C 129.5(10) . . ?
C26C O12C Cr3C 142.4(10) . . ?
O11C C26C C27C 120.8(13) . . ?
O12C C26C O11C 121.2(13) . . ?
O12C C26C C27C 117.4(13) . . ?
C28C C27C C26C 113.0(13) . . ?
C29C C27C C26C 107.0(13) . . ?
C29C C27C C28C 111.0(15) . . ?
C29C C27C C30C 109.1(16) . . ?
C30C C27C C26C 110.0(15) . . ?
C30C C27C C28C 106.8(15) . . ?
C27C C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
C27C C28C H28J 109.5 . . ?
H28H C28C H28I 109.5 . . ?
H28H C28C H28J 109.5 . . ?
H28I C28C H28J 109.5 . . ?
C27C C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
C27C C29C H29J 109.5 . . ?
H29H C29C H29I 109.5 . . ?
H29H C29C H29J 109.5 . . ?
H29I C29C H29J 109.5 . . ?
C27C C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
C27C C30C H30J 109.5 . . ?
H30H C30C H30I 109.5 . . ?
H30H C30C H30J 109.5 . . ?
H30I C30C H30J 109.5 . . ?
C31C O13C Cr5C 134.8(7) . . ?
C31C O14C Cr4C 135.5(8) . . ?
O13C C31C C32C 116.0(10) . . ?
O14C C31C O13C 123.9(10) . . ?
O14C C31C C32C 119.7(11) . . ?
C33C C32C C31C 105.7(12) . . ?
C34C C32C C31C 109.9(12) . . ?
C34C C32C C33C 106.8(13) . . ?
C34C C32C C35C 108.9(14) . . ?
C35C C32C C31C 108.1(10) . . ?
C35C C32C C33C 117.3(15) . . ?
C32C C33C H33G 109.5 . . ?
C32C C33C H33H 109.5 . . ?
C32C C33C H33I 109.5 . . ?
H33G C33C H33H 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
C32C C34C H34J 109.5 . . ?
C32C C34C H34K 109.5 . . ?
C32C C34C H34L 109.5 . . ?
H34J C34C H34K 109.5 . . ?
H34J C34C H34L 109.5 . . ?
H34K C34C H34L 109.5 . . ?
C32C C35C H35J 109.5 . . ?
C32C C35C H35K 109.5 . . ?
C32C C35C H35L 109.5 . . ?
H35J C35C H35K 109.5 . . ?
H35J C35C H35L 109.5 . . ?
H35K C35C H35L 109.5 . . ?
C36C O15C Cr5C 133.7(9) . . ?
C36C O16C Cr4C 133.7(9) . . ?
O15C C36C O16C 125.9(12) . . ?
O15C C36C C37C 118.0(12) . . ?
O16C C36C C37C 115.6(12) . . ?
C38C C37C C36C 103.7(12) . . ?
C38C C37C C40C 112.5(14) . . ?
C39C C37C C36C 114.4(12) . . ?
C39C C37C C38C 111.1(14) . . ?
C39C C37C C40C 107.5(12) . . ?
C40C C37C C36C 107.7(11) . . ?
C37C C38C H38J 109.5 . . ?
C37C C38C H38K 109.5 . . ?
C37C C38C H38L 109.5 . . ?
H38J C38C H38K 109.5 . . ?
H38J C38C H38L 109.5 . . ?
H38K C38C H38L 109.5 . . ?
C37C C39C H39G 109.5 . . ?
C37C C39C H39H 109.5 . . ?
C37C C39C H39I 109.5 . . ?
H39G C39C H39H 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C37C C40C H40H 109.5 . . ?
C37C C40C H40I 109.5 . . ?
C37C C40C H40J 109.5 . . ?
H40H C40C H40I 109.5 . . ?
H40H C40C H40J 109.5 . . ?
H40I C40C H40J 109.5 . . ?
C41C O17C Cr6C 130.9(9) . . ?
C41C O18C Cr5C 134.0(8) . . ?
O17C C41C C42C 117.5(11) . . ?
O18C C41C O17C 124.9(11) . . ?
O18C C41C C42C 117.4(10) . . ?
C43C C42C C41C 106.1(12) . . ?
C43C C42C C45C 107.5(13) . . ?
C44C C42C C41C 109.3(12) . . ?
C44C C42C C43C 113.4(15) . . ?
C44C C42C C45C 109.6(13) . . ?
C45C C42C C41C 110.8(11) . . ?
C42C C43C H43G 109.5 . . ?
C42C C43C H43H 109.5 . . ?
C42C C43C H43I 109.5 . . ?
H43G C43C H43H 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C42C C44C H44G 109.5 . . ?
C42C C44C H44H 109.5 . . ?
C42C C44C H44I 109.5 . . ?
H44G C44C H44H 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C42C C45C H45H 109.5 . . ?
C42C C45C H45I 109.5 . . ?
C42C C45C H45J 109.5 . . ?
H45H C45C H45I 109.5 . . ?
H45H C45C H45J 109.5 . . ?
H45I C45C H45J 109.5 . . ?
C46C O19C Cr6C 136.6(8) . . ?
C46C O20C Cr5C 129.5(10) . . ?
O19C C46C C47C 115.0(11) . . ?
O20C C46C O19C 125.0(12) . . ?
O20C C46C C47C 119.5(11) . . ?
C48C C47C C46C 109.0(12) . . ?
C49C C47C C46C 106.5(12) . . ?
C49C C47C C48C 109.8(15) . . ?
C49C C47C C50C 111.0(15) . . ?
C50C C47C C46C 109.3(12) . . ?
C50C C47C C48C 111.2(15) . . ?
C47C C48C H48G 109.5 . . ?
C47C C48C H48H 109.5 . . ?
C47C C48C H48I 109.5 . . ?
H48G C48C H48H 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
C47C C49C H49G 109.5 . . ?
C47C C49C H49H 109.5 . . ?
C47C C49C H49I 109.5 . . ?
H49G C49C H49H 109.5 . . ?
H49G C49C H49I 109.5 . . ?
H49H C49C H49I 109.5 . . ?
C47C C50C H50G 109.5 . . ?
C47C C50C H50H 109.5 . . ?
C47C C50C H50I 109.5 . . ?
H50G C50C H50H 109.5 . . ?
H50G C50C H50I 109.5 . . ?
H50H C50C H50I 109.5 . . ?
C51C O21C Cr7C 133.9(8) . . ?
C51C O22C Cr6C 136.4(9) . . ?
O21C C51C C52C 114.9(10) . . ?
O22C C51C O21C 125.4(11) . . ?
O22C C51C C52C 119.5(11) . . ?
C53C C52C C51C 106.4(12) . . ?
C54C C52C C51C 107.3(13) . . ?
C54C C52C C53C 105.4(14) . . ?
C55C C52C C51C 110.4(11) . . ?
C55C C52C C53C 113.4(14) . . ?
C55C C52C C54C 113.5(14) . . ?
C52C C53C H53G 109.5 . . ?
C52C C53C H53H 109.5 . . ?
C52C C53C H53I 109.5 . . ?
H53G C53C H53H 109.5 . . ?
H53G C53C H53I 109.5 . . ?
H53H C53C H53I 109.5 . . ?
C52C C54C H54G 109.5 . . ?
C52C C54C H54H 109.5 . . ?
C52C C54C H54I 109.5 . . ?
H54G C54C H54H 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C52C C55C H55G 109.5 . . ?
C52C C55C H55H 109.5 . . ?
C52C C55C H55I 109.5 . . ?
H55G C55C H55H 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?
C56C O23C Cr7C 136.6(9) . . ?
C56C O24C Cr6C 136.0(9) . . ?
O23C C56C O24C 121.7(12) . . ?
O23C C56C C57C 118.0(12) . . ?
O24C C56C C57C 120.3(12) . . ?
C58C C57C C56C 109.4(14) . . ?
C59C C57C C56C 108.7(13) . . ?
C59C C57C C58C 108.5(16) . . ?
C60C C57C C56C 111.0(14) . . ?
C60C C57C C58C 107.1(15) . . ?
C60C C57C C59C 112.1(16) . . ?
C57C C58C H58G 109.5 . . ?
C57C C58C H58H 109.5 . . ?
C57C C58C H58I 109.5 . . ?
H58G C58C H58H 109.5 . . ?
H58G C58C H58I 109.5 . . ?
H58H C58C H58I 109.5 . . ?
C57C C59C H59G 109.5 . . ?
C57C C59C H59H 109.5 . . ?
C57C C59C H59I 109.5 . . ?
H59G C59C H59H 109.5 . . ?
H59G C59C H59I 109.5 . . ?
H59H C59C H59I 109.5 . . ?
C57C C60C H60G 109.5 . . ?
C57C C60C H60H 109.5 . . ?
C57C C60C H60I 109.5 . . ?
H60G C60C H60H 109.5 . . ?
H60G C60C H60I 109.5 . . ?
H60H C60C H60I 109.5 . . ?
C61C O25C Cr8C 135.7(9) . . ?
C61C O26C Cr7C 134.7(9) . . ?
O25C C61C C62C 118.7(11) . . ?
O26C C61C O25C 123.8(11) . . ?
O26C C61C C62C 117.3(11) . . ?
C63C C62C C61C 109.1(12) . . ?
C64C C62C C61C 108.2(12) . . ?
C64C C62C C63C 107.8(13) . . ?
C64C C62C C65C 111.5(15) . . ?
C65C C62C C61C 109.4(11) . . ?
C65C C62C C63C 110.7(13) . . ?
C62C C63C H63G 109.5 . . ?
C62C C63C H63H 109.5 . . ?
C62C C63C H63I 109.5 . . ?
H63G C63C H63H 109.5 . . ?
H63G C63C H63I 109.5 . . ?
H63H C63C H63I 109.5 . . ?
C62C C64C H64G 109.5 . . ?
C62C C64C H64H 109.5 . . ?
C62C C64C H64I 109.5 . . ?
H64G C64C H64H 109.5 . . ?
H64G C64C H64I 109.5 . . ?
H64H C64C H64I 109.5 . . ?
C62C C65C H65G 109.5 . . ?
C62C C65C H65H 109.5 . . ?
C62C C65C H65I 109.5 . . ?
H65G C65C H65H 109.5 . . ?
H65G C65C H65I 109.5 . . ?
H65H C65C H65I 109.5 . . ?
C66C O27C Cr8C 129.5(10) . . ?
C66C O28C Cr7C 138.6(9) . . ?
O27C C66C C67C 115.1(12) . . ?
O28C C66C O27C 126.4(13) . . ?
O28C C66C C67C 118.1(12) . . ?
C68C C67C C66C 107.8(12) . . ?
C69C C67C C66C 107.7(12) . . ?
C69C C67C C68C 111.7(15) . . ?
C69C C67C C70C 109.6(14) . . ?
C70C C67C C66C 110.4(12) . . ?
C70C C67C C68C 109.7(14) . . ?
C67C C68C H68G 109.5 . . ?
C67C C68C H68H 109.5 . . ?
C67C C68C H68I 109.5 . . ?
H68G C68C H68H 109.5 . . ?
H68G C68C H68I 109.5 . . ?
H68H C68C H68I 109.5 . . ?
C67C C69C H69G 109.5 . . ?
C67C C69C H69H 109.5 . . ?
C67C C69C H69I 109.5 . . ?
H69G C69C H69H 109.5 . . ?
H69G C69C H69I 109.5 . . ?
H69H C69C H69I 109.5 . . ?
C67C C70C H70G 109.5 . . ?
C67C C70C H70H 109.5 . . ?
C67C C70C H70I 109.5 . . ?
H70G C70C H70H 109.5 . . ?
H70G C70C H70I 109.5 . . ?
H70H C70C H70I 109.5 . . ?
C71C O29C Cr1C 136.6(9) . . ?
C71C O30C Cr8C 132.9(9) . . ?
O29C C71C C72C 119.1(12) . . ?
O30C C71C O29C 122.8(12) . . ?
O30C C71C C72C 117.9(11) . . ?
C73C C72C C71C 110.5(11) . . ?
C74C C72C C71C 106.8(12) . . ?
C74C C72C C73C 110.2(14) . . ?
C74C C72C C75C 112.3(15) . . ?
C75C C72C C71C 109.5(12) . . ?
C75C C72C C73C 107.5(15) . . ?
C72C C73C H73G 109.5 . . ?
C72C C73C H73H 109.5 . . ?
C72C C73C H73I 109.5 . . ?
H73G C73C H73H 109.5 . . ?
H73G C73C H73I 109.5 . . ?
H73H C73C H73I 109.5 . . ?
C72C C74C H74G 109.5 . . ?
C72C C74C H74H 109.5 . . ?
C72C C74C H74I 109.5 . . ?
H74G C74C H74H 109.5 . . ?
H74G C74C H74I 109.5 . . ?
H74H C74C H74I 109.5 . . ?
C72C C75C H75G 109.5 . . ?
C72C C75C H75H 109.5 . . ?
C72C C75C H75I 109.5 . . ?
H75G C75C H75H 109.5 . . ?
H75G C75C H75I 109.5 . . ?
H75H C75C H75I 109.5 . . ?
C76C O31C Cr1C 133.1(9) . . ?
C76C O32C Cr8C 138.1(9) . . ?
O31C C76C C77C 116.1(11) . . ?
O32C C76C O31C 121.8(12) . . ?
O32C C76C C77C 122.0(12) . . ?
C78C C77C C76C 110.1(12) . . ?
C79C C77C C76C 111.6(12) . . ?
C79C C77C C78C 103.4(15) . . ?
C79C C77C C80C 113.3(15) . . ?
C80C C77C C76C 104.2(12) . . ?
C80C C77C C78C 114.5(14) . . ?
C77C C78C H78G 109.5 . . ?
C77C C78C H78H 109.5 . . ?
C77C C78C H78I 109.5 . . ?
H78G C78C H78H 109.5 . . ?
H78G C78C H78I 109.5 . . ?
H78H C78C H78I 109.5 . . ?
C77C C79C H79G 109.5 . . ?
C77C C79C H79H 109.5 . . ?
C77C C79C H79I 109.5 . . ?
H79G C79C H79H 109.5 . . ?
H79G C79C H79I 109.5 . . ?
H79H C79C H79I 109.5 . . ?
C77C C80C H80G 109.5 . . ?
C77C C80C H80H 109.5 . . ?
C77C C80C H80I 109.5 . . ?
H80G C80C H80H 109.5 . . ?
H80G C80C H80I 109.5 . . ?
H80H C80C H80I 109.5 . . ?
C81C N1C Ni6D 121.4(8) . . ?
C81C N1C C85C 119.1(11) . . ?
C85C N1C Ni6D 119.3(8) . . ?
N1C C81C H81C 118.9 . . ?
N1C C81C C82C 122.2(11) . . ?
C82C C81C H81C 118.9 . . ?
C81C C82C H82C 119.3 . . ?
C81C C82C C83C 121.4(12) . . ?
C83C C82C H82C 119.3 . . ?
C82C C83C C86C 121.3(11) . . ?
C84C C83C C82C 115.7(12) . . ?
C84C C83C C86C 123.0(12) . . ?
C83C C84C H84C 119.0 . . ?
C83C C84C C85C 122.0(12) . . ?
C85C C84C H84C 119.0 . . ?
N1C C85C C84C 119.5(11) . . ?
N1C C85C H85C 120.3 . . ?
C84C C85C H85C 120.3 . . ?
C87C C86C C83C 120.9(12) . . ?
C87C C86C C91C 118.7(13) . . ?
C91C C86C C83C 120.3(12) . . ?
C86C C87C H87C 120.1 . . ?
C86C C87C C88C 119.9(12) . . ?
C88C C87C H87C 120.1 . . ?
C87C C88C H88C 118.8 . . ?
C87C C88C C89C 122.5(12) . . ?
C89C C88C H88C 118.8 . . ?
C88C C89C C90C 116.5(12) . . ?
C88C C89C C92C 122.6(11) . . ?
C90C C89C C92C 120.7(11) . . ?
C89C C90C H90C 120.2 . . ?
C91C C90C C89C 119.6(12) . . ?
C91C C90C H90C 120.2 . . ?
C86C C91C H91C 118.7 . . ?
C90C C91C C86C 122.7(13) . . ?
C90C C91C H91C 118.7 . . ?
C89C C92C H92E 108.3 . . ?
C89C C92C H92F 108.3 . . ?
H92E C92C H92F 107.4 . . ?
N2C C92C C89C 116.1(10) . . ?
N2C C92C H92E 108.3 . . ?
N2C C92C H92F 108.3 . . ?
C92C N2C H2CA 109.1 . . ?
C92C N2C H2CB 109.1 . . ?
C92C N2C C93C 112.5(9) . . ?
H2CA N2C H2CB 107.8 . . ?
C93C N2C H2CA 109.1 . . ?
C93C N2C H2CB 109.1 . . ?
N2C C93C H93E 108.0 . . ?
N2C C93C H93F 108.0 . . ?
H93E C93C H93F 107.2 . . ?
C94C C93C N2C 117.3(11) . . ?
C94C C93C H93E 108.0 . . ?
C94C C93C H93F 108.0 . . ?
C93C C94C H94E 109.5 . . ?
C93C C94C H94F 109.5 . . ?
H94E C94C H94F 108.1 . . ?
C95C C94C C93C 110.7(13) . . ?
C95C C94C H94E 109.5 . . ?
C95C C94C H94F 109.5 . . ?
C94C C95C H95E 108.2 . . ?
C94C C95C H95F 108.2 . . ?
C94C C95C C96C 116.2(17) . . ?
H95E C95C H95F 107.4 . . ?
C96C C95C H95E 108.2 . . ?
C96C C95C H95F 108.2 . . ?
C95C C96C H96E 110.2 . . ?
C95C C96C H96F 110.2 . . ?
C95C C96C C97C 107.5(15) . . ?
H96E C96C H96F 108.5 . . ?
C97C C96C H96E 110.2 . . ?
C97C C96C H96F 110.2 . . ?
C98C C97C C96C 116(2) . . ?
C98C C97C CX2C 120.0 . . ?
CX2C C97C C96C 124(2) . . ?
C97C C98C H98C 120.0 . . ?
C99C C98C C97C 120.0 . . ?
C99C C98C H98C 120.0 . . ?
C98C C99C H99C 120.0 . . ?
C98C C99C CX0C 120.0 . . ?
CX0C C99C H99C 120.0 . . ?
C99C CX0C HX0C 120.0 . . ?
C99C CX0C CX1C 120.0 . . ?
CX1C CX0C HX0C 120.0 . . ?
CX0C CX1C HX1C 120.0 . . ?
CX2C CX1C CX0C 120.0 . . ?
CX2C CX1C HX1C 120.0 . . ?
C97C CX2C HX2C 120.0 . . ?
CX1C CX2C C97C 120.0 . . ?
CX1C CX2C HX2C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1D O5D C16D O6D -10(2) . . . . ?
Ni1D O5D C16D C17D 175.5(9) . . . . ?
Ni1D O18D C37D O17D 148.5(9) 3_666 . . . ?
Ni1D O18D C37D C38D -35.6(17) 3_666 . . . ?
Ni1D O3D C6D N1D 172.8(8) . . . . ?
Ni1D O3D C6D C7D -5.9(18) . . . . ?
Ni1D O4D C11D N2D -14.9(17) . . . . ?
Ni1D O4D C11D C12D 164.3(10) . . . . ?
Ni1D O2D C1D O1D -5.7(18) . . . . ?
Ni1D O2D C1D C2D -175.2(8) . . . . ?
Ni2D O6D C16D O5D 6(2) . . . . ?
Ni2D O6D C16D C17D -179.3(9) . . . . ?
Ni2D O7D C18D O8D 0(3) . . . . ?
Ni2D O7D C18D C19D -169.4(14) . . . . ?
Ni2D O3D C6D N1D -35.2(15) . . . . ?
Ni2D O3D C6D C7D 146.1(10) . . . . ?
Ni2D O4D C11D N2D 179.8(8) . . . . ?
Ni2D O4D C11D C12D -1.0(18) . . . . ?
Ni2D N1A C81A C82A 162.8(14) . . . . ?
Ni2D N1A C85A C84A -164.0(11) . . . . ?
Ni3D O6D C16D O5D 147.3(11) . . . . ?
Ni3D O6D C16D C17D -38.3(18) . . . . ?
Ni3D O8D C18D O7D -2(3) . . . . ?
Ni3D O8D C18D C19D 167.5(13) . . . . ?
Ni3D O10D C20D O11D 17(2) . . . . ?
Ni3D O10D C20D C21D -169.5(9) . . . . ?
Ni3D O12D C22D N3D 14(2) . . . . ?
Ni3D O12D C22D C23D -165.8(14) . . . . ?
Ni3D O13D C27D N4D -173.4(7) . . . . ?
Ni3D O13D C27D C28D 6(2) . . . . ?
Ni4D O11D C20D O10D -11(2) . . . . ?
Ni4D O11D C20D C21D 175.6(10) . . . . ?
Ni4D O12D C22D N3D -178.8(12) . . . . ?
Ni4D O12D C22D C23D 1(2) . . . . ?
Ni4D O13D C27D N4D 33.4(16) . . . . ?
Ni4D O13D C27D C28D -147.0(11) . . . . ?
Ni4D O15D C32D O16D -3(2) . . . . ?
Ni4D O15D C32D C33D 168.6(10) . . . . ?
Ni4D N1B C81B C82B -171.3(10) . . . . ?
Ni4D N1B C85B C84B 170.7(11) . . . . ?
Ni5D O11D C20D O10D -150.2(11) . . . . ?
Ni5D O11D C20D C21D 37(2) . . . . ?
Ni5D O17D C37D O18D -11.9(18) . . . . ?
Ni5D O17D C37D C38D 172.2(9) . . . . ?
Ni5D O19D C39D N5D -17.9(16) . . . . ?
Ni5D O19D C39D C40D 161.7(9) . . . . ?
Ni5D O20D C44D N6D 158.8(8) . . . . ?
Ni5D O20D C44D C45D -14.6(19) . . . . ?
Ni5D O16D C32D O15D 0(2) . . . . ?
Ni5D O16D C32D C33D -171.3(10) . . . . ?
Ni6D O18D C37D O17D 5.0(17) . . . . ?
Ni6D O18D C37D C38D -179.2(9) . . . . ?
Ni6D O19D C39D N5D 174.9(9) . . . . ?
Ni6D O19D C39D C40D -5.5(17) . . . . ?
Ni6D O20D C44D N6D -38.4(16) . . . . ?
Ni6D O20D C44D C45D 148.2(10) . . . . ?
Ni6D O1D C1D O2D 3.6(17) 3_666 . . . ?
Ni6D O1D C1D C2D 173.5(7) 3_666 . . . ?
Ni6D N1C C81C C82C -174.6(9) . . . . ?
Ni6D N1C C85C C84C 175.8(9) . . . . ?
O3D C6D C7D C8D -173.9(17) . . . . ?
N1D C6D C7D C8D 7(2) . . . . ?
C6D N1D C10D Cl1D -173.0(14) . . . . ?
C6D N1D C10D C9D -8(4) . . . . ?
C6D C7D C8D C9D -4(4) . . . . ?
C7D C8D C9D C10D -5(5) . . . . ?
C8D C9D C10D Cl1D 175(2) . . . . ?
C8D C9D C10D N1D 11(5) . . . . ?
C10D N1D C6D O3D 179.8(18) . . . . ?
C10D N1D C6D C7D -1(2) . . . . ?
O4D C11D C12D C13D -176.6(14) . . . . ?
N2D C11D C12D C13D 3(2) . . . . ?
C11D N2D C15D Cl2D -179.8(11) . . . . ?
C11D N2D C15D C14D -1(2) . . . . ?
C11D C12D C13D C14D 1(3) . . . . ?
C12D C13D C14D C15D -4(3) . . . . ?
C13D C14D C15D Cl2D -177.3(14) . . . . ?
C13D C14D C15D N2D 4(3) . . . . ?
C15D N2D C11D O4D 177.0(11) . . . . ?
C15D N2D C11D C12D -2(2) . . . . ?
O12D C22D C23D C24D 164(2) . . . . ?
N3D C22D C23D C24D -16(3) . . . . ?
C22D N3D C26D Cl3D 170.9(19) . . . . ?
C22D N3D C26D C25D -2(4) . . . . ?
C22D C23D C24D C25D 16(4) . . . . ?
C23D C24D C25D C26D -10(5) . . . . ?
C24D C25D C26D Cl3D -171(3) . . . . ?
C24D C25D C26D N3D 2(5) . . . . ?
C26D N3D C22D O12D -171(2) . . . . ?
C26D N3D C22D C23D 8(3) . . . . ?
O13D C27D C28D C29D 172.4(19) . . . . ?
N4D C27D C28D C29D -8(3) . . . . ?
C27D N4D C31D Cl4D -178.1(12) . . . . ?
C27D N4D C31D C30D 1(3) . . . . ?
C27D C28D C29D C30D 5(4) . . . . ?
C28D C29D C30D C31D 0(4) . . . . ?
C29D C30D C31D Cl4D 175.5(19) . . . . ?
C29D C30D C31D N4D -3(4) . . . . ?
C31D N4D C27D O13D -175.5(15) . . . . ?
C31D N4D C27D C28D 5(2) . . . . ?
O19D C39D C40D C41D -174.5(13) . . . . ?
N5D C39D C40D C41D 5(2) . . . . ?
C39D N5D C43D Cl5D 179.9(11) . . . . ?
C39D N5D C43D C42D 3(2) . . . . ?
C39D C40D C41D C42D -1(2) . . . . ?
C40D C41D C42D C43D -2(3) . . . . ?
C41D C42D C43D Cl5D -175.4(13) . . . . ?
C41D C42D C43D N5D 1(3) . . . . ?
C43D N5D C39D O19D 173.5(12) . . . . ?
C43D N5D C39D C40D -6(2) . . . . ?
O20D C44D C45D C46D 171.8(16) . . . . ?
N6D C44D C45D C46D -1(2) . . . . ?
C44D N6D C48D Cl6D 175.3(11) . . . . ?
C44D N6D C48D C47D 1(3) . . . . ?
C44D C45D C46D C47D 0(3) . . . . ?
C45D C46D C47D C48D 2(3) . . . . ?
C46D C47D C48D Cl6D -176.4(14) . . . . ?
C46D C47D C48D N6D -2(3) . . . . ?
C48D N6D C44D O20D -172.5(13) . . . . ?
C48D N6D C44D C45D 1(2) . . . . ?
O1D C1D C2D C3D 158.3(13) . . . . ?
O1D C1D C2D C4D 33.8(16) . . . . ?
O1D C1D C2D C5D -81.9(15) . . . . ?
O2D C1D C2D C3D -30.7(17) . . . . ?
O2D C1D C2D C4D -155.2(14) . . . . ?
O2D C1D C2D C5D 89.0(15) . . . . ?
O15D C32D C33D C34D -110.3(18) . . . . ?
O15D C32D C33D C35D 130.9(16) . . . . ?
O15D C32D C33D C36D 10(2) . . . . ?
O16D C32D C33D C34D 61.7(19) . . . . ?
O16D C32D C33D C35D -57.1(18) . . . . ?
O16D C32D C33D C36D -178.3(16) . . . . ?
Cr1A O1A C1A O2A 3(4) . . . . ?
Cr1A O1A C1A C2A 177.8(12) . . . . ?
Cr1A O4A C6A O3A 5(3) . . . . ?
Cr1A O4A C6A C7A -171.2(11) . . . . ?
Cr1A O29A C71A O30A 7(4) . . . . ?
Cr1A O29A C71A C72A -178.0(13) . . . . ?
Cr1A O31A C76A O32A 17(3) . . . . ?
Cr1A O31A C76A C77A -160.6(10) . . . . ?
Cr2A O2A C1A O1A -17(4) . . . . ?
Cr2A O2A C1A C2A 168.1(14) . . . . ?
Cr2A O3A C6A O4A -17(3) . . . . ?
Cr2A O3A C6A C7A 159.0(11) . . . . ?
Cr2A O6A C11A O5A 9(4) . . . . ?
Cr2A O6A C11A C12A -164.7(13) . . . . ?
Cr2A O8A C16A O7A 14(3) . . . . ?
Cr2A O8A C16A C17A -175.3(10) . . . . ?
Cr3A O5A C11A O6A 7(4) . . . . ?
Cr3A O5A C11A C12A -179.2(12) . . . . ?
Cr3A O7A C16A O8A -1(3) . . . . ?
Cr3A O7A C16A C17A -172.2(10) . . . . ?
Cr3A O10A C21A O9A -5(3) . . . . ?
Cr3A O10A C21A C22A 172.7(12) . . . . ?
Cr3A O12A C26A O11A 1(3) . . . . ?
Cr3A O12A C26A C27A -170.7(10) . . . . ?
Cr4A O9A C21A O10A -17(3) . . . . ?
Cr4A O9A C21A C22A 165.7(11) . . . . ?
Cr4A O11A C26A O12A -15(3) . . . . ?
Cr4A O11A C26A C27A 156.8(10) . . . . ?
Cr4A O14A C31A O13A 11(2) . . . . ?
Cr4A O14A C31A C32A -169.3(9) . . . . ?
Cr4A O16A C36A O15A 10(3) . . . . ?
Cr4A O16A C36A C37A 179.6(10) . . . . ?
Cr5A O13A C31A O14A 21(2) . . . . ?
Cr5A O13A C31A C32A -158.9(9) . . . . ?
Cr5A O15A C36A O16A 19(2) . . . . ?
Cr5A O15A C36A C37A -150.3(9) . . . . ?
Cr5A O18A C41A O17A 1(2) . . . . ?
Cr5A O18A C41A C42A -176.8(8) . . . . ?
Cr5A O20A C46A O19A 24(2) . . . . ?
Cr5A O20A C46A C47A -152.8(10) . . . . ?
Cr6A O17A C41A O18A -8(2) . . . . ?
Cr6A O17A C41A C42A 169.8(9) . . . . ?
Cr6A O19A C46A O20A -28(2) . . . . ?
Cr6A O19A C46A C47A 149.2(9) . . . . ?
Cr6A O22A C51A O21A -12(3) . . . . ?
Cr6A O22A C51A C52A 172.9(10) . . . . ?
Cr6A O24A C56A O23A -22.0(18) . . . . ?
Cr6A O24A C56A C57A 157.7(8) . . . . ?
Cr7A O21A C51A O22A -21(3) . . . . ?
Cr7A O21A C51A C52A 154.6(11) . . . . ?
Cr7A O23A C56A O24A -12(2) . . . . ?
Cr7A O23A C56A C57A 168.2(8) . . . . ?
Cr7A O26A C61A O25A 15(3) . . . . ?
Cr7A O26A C61A C62A -163.1(10) . . . . ?
Cr7A O28A C66A O27A 13(3) . . . . ?
Cr7A O28A C66A C67A -170.9(10) . . . . ?
Cr8A O25A C61A O26A 23(3) . . . . ?
Cr8A O25A C61A C62A -158.9(10) . . . . ?
Cr8A O27A C66A O28A 17(3) . . . . ?
Cr8A O27A C66A C67A -158.6(11) . . . . ?
Cr8A O30A C71A O29A -11(3) . . . . ?
Cr8A O30A C71A C72A 173.5(10) . . . . ?
Cr8A O32A C76A O31A -18(3) . . . . ?
Cr8A O32A C76A C77A 160.0(9) . . . . ?
Cr1B O2B C1B O1B -6(3) . . . . ?
Cr1B O2B C1B C2B 162.2(12) . . . . ?
Cr1B O4B C6B O3B -10(4) . . . . ?
Cr1B O4B C6B C7B 176.8(13) . . . . ?
Cr1B O29B C71B O30B 25(4) . . . . ?
Cr1B O29B C71B C72B -160.8(13) . . . . ?
Cr1B O31B C76B O32B 10(3) . . . . ?
Cr1B O31B C76B C77B -165.0(13) . . . . ?
Cr2B O1B C1B O2B -16(4) . . . . ?
Cr2B O1B C1B C2B 175.8(14) . . . . ?
Cr2B O3B C6B O4B -4(4) . . . . ?
Cr2B O3B C6B C7B 169.0(11) . . . . ?
Cr2B O6B C11B O5B 11(5) . . . . ?
Cr2B O6B C11B C12B -163.5(17) . . . . ?
Cr2B O8B C16B O7B 20(3) . . . . ?
Cr2B O8B C16B C17B -164.7(14) . . . . ?
Cr3B O5B C11B O6B -23(6) . . . . ?
Cr3B O5B C11B C12B 150(2) . . . . ?
Cr3B O7B C16B O8B -8(3) . . . . ?
Cr3B O7B C16B C17B 177.3(13) . . . . ?
Cr3B O10B C21B O9B 6(5) . . . . ?
Cr3B O10B C21B C22B -173.4(16) . . . . ?
Cr3B O12B C26B O11B -6(4) . . . . ?
Cr3B O12B C26B C27B -166.2(12) . . . . ?
Cr4B O9B C21B O10B 4(5) . . . . ?
Cr4B O9B C21B C22B -176.8(17) . . . . ?
Cr4B O11B C26B O12B 40(4) . . . . ?
Cr4B O11B C26B C27B -161.9(15) . . . . ?
Cr4B O14B C31B O13B -48(4) . . . . ?
Cr4B O14B C31B C32B 162.6(16) . . . . ?
Cr4B O16B C36B O15B -17(5) . . . . ?
Cr4B O16B C36B C37B 157.9(12) . . . . ?
Cr5B O13B C31B O14B 16(5) . . . . ?
Cr5B O13B C31B C32B 165.6(18) . . . . ?
Cr5B O15B C36B O16B -1(5) . . . . ?
Cr5B O15B C36B C37B -175.1(14) . . . . ?
Cr5B O18B C41B O17B 6(5) . . . . ?
Cr5B O18B C41B C42B 166.3(15) . . . . ?
Cr5B O20B C46B O19B -9(3) . . . . ?
Cr5B O20B C46B C47B 173.9(13) . . . . ?
Cr6B O17B C41B O18B -17(4) . . . . ?
Cr6B O17B C41B C42B -178.1(13) . . . . ?
Cr6B O19B C46B O20B -6(3) . . . . ?
Cr6B O19B C46B C47B 170.6(10) . . . . ?
Cr6B O22B C51B O21B 5(5) . . . . ?
Cr6B O22B C51B C52B -162.5(15) . . . . ?
Cr6B O24B C56B O23B 18(4) . . . . ?
Cr6B O24B C56B C57B -172.0(15) . . . . ?
Cr7B O21B C51B O22B 21(5) . . . . ?
Cr7B O21B C51B C52B -171.3(14) . . . . ?
Cr7B O23B C56B O24B 9(4) . . . . ?
Cr7B O23B C56B C57B -160.6(13) . . . . ?
Cr7B O26B C61B O25B 2(3) . . . . ?
Cr7B O26B C61B C62B -173.7(10) . . . . ?
Cr7B O28B C66B O27B 17(3) . . . . ?
Cr7B O28B C66B C67B -149.7(10) . . . . ?
Cr8B O25B C61B O26B -2(3) . . . . ?
Cr8B O25B C61B C62B 173.5(12) . . . . ?
Cr8B O27B C66B O28B -20(3) . . . . ?
Cr8B O27B C66B C67B 146.6(10) . . . . ?
Cr8B O30B C71B O29B -14(4) . . . . ?
Cr8B O30B C71B C72B 171.7(13) . . . . ?
Cr8B O32B C76B O31B -15(3) . . . . ?
Cr8B O32B C76B C77B 159.6(12) . . . . ?
Cr1C O2C C1C O1C -14(3) . . . . ?
Cr1C O2C C1C C2C 170.8(11) . . . . ?
Cr1C O4C C6C O3C -11(3) . . . . ?
Cr1C O4C C6C C7C 170.0(11) . . . . ?
Cr1C O29C C71C O30C 27(3) . . . . ?
Cr1C O29C C71C C72C -159.3(12) . . . . ?
Cr1C O31C C76C O32C 17(2) . . . . ?
Cr1C O31C C76C C77C -164.4(8) . . . . ?
Cr2C O1C C1C O2C -10(4) . . . . ?
Cr2C O1C C1C C2C 165.7(12) . . . . ?
Cr2C O3C C6C O4C -11(3) . . . . ?
Cr2C O3C C6C C7C 167.7(11) . . . . ?
Cr2C O6C C11C O5C 11(3) . . . . ?
Cr2C O6C C11C C12C -167.5(11) . . . . ?
Cr2C O8C C16C O7C -4(3) . . . . ?
Cr2C O8C C16C C17C 170.0(9) . . . . ?
Cr3C O5C C11C O6C 21(3) . . . . ?
Cr3C O5C C11C C12C -160.4(11) . . . . ?
Cr3C O7C C16C O8C 26(2) . . . . ?
Cr3C O7C C16C C17C -147.7(9) . . . . ?
Cr3C O10C C21C O9C -8(3) . . . . ?
Cr3C O10C C21C C22C 171.2(10) . . . . ?
Cr3C O12C C26C O11C -8(3) . . . . ?
Cr3C O12C C26C C27C -179(100) . . . . ?
Cr4C O9C C21C O10C -18(3) . . . . ?
Cr4C O9C C21C C22C 162.9(12) . . . . ?
Cr4C O11C C26C O12C -15(3) . . . . ?
Cr4C O11C C26C C27C 155.4(11) . . . . ?
Cr4C O14C C31C O13C -14(3) . . . . ?
Cr4C O14C C31C C32C 174.0(12) . . . . ?
Cr4C O16C C36C O15C -18(2) . . . . ?
Cr4C O16C C36C C37C 153.2(9) . . . . ?
Cr5C O13C C31C O14C 6(3) . . . . ?
Cr5C O13C C31C C32C 177.4(11) . . . . ?
Cr5C O15C C36C O16C 18(2) . . . . ?
Cr5C O15C C36C C37C -153.6(8) . . . . ?
Cr5C O18C C41C O17C 26(3) . . . . ?
Cr5C O18C C41C C42C -158.0(10) . . . . ?
Cr5C O20C C46C O19C 22(2) . . . . ?
Cr5C O20C C46C C47C -150.8(10) . . . . ?
Cr6C O17C C41C O18C 10(3) . . . . ?
Cr6C O17C C41C C42C -165.7(10) . . . . ?
Cr6C O19C C46C O20C 8(3) . . . . ?
Cr6C O19C C46C C47C -179.3(10) . . . . ?
Cr6C O22C C51C O21C -10(3) . . . . ?
Cr6C O22C C51C C52C 175.4(11) . . . . ?
Cr6C O24C C56C O23C -11(2) . . . . ?
Cr6C O24C C56C C57C 167.1(10) . . . . ?
Cr7C O21C C51C O22C -1(3) . . . . ?
Cr7C O21C C51C C52C 173.3(12) . . . . ?
Cr7C O23C C56C O24C -10(3) . . . . ?
Cr7C O23C C56C C57C 172.4(10) . . . . ?
Cr7C O26C C61C O25C -1(3) . . . . ?
Cr7C O26C C61C C62C 174.2(12) . . . . ?
Cr7C O28C C66C O27C -3(3) . . . . ?
Cr7C O28C C66C C67C -175.2(10) . . . . ?
Cr8C O25C C61C O26C -17(3) . . . . ?
Cr8C O25C C61C C62C 167.7(11) . . . . ?
Cr8C O27C C66C O28C -11(2) . . . . ?
Cr8C O27C C66C C67C 161.2(9) . . . . ?
Cr8C O30C C71C O29C 0(3) . . . . ?
Cr8C O30C C71C C72C -174.2(11) . . . . ?
Cr8C O32C C76C O31C 7(3) . . . . ?
Cr8C O32C C76C C77C -171.7(10) . . . . ?
F1A Cr2A O2A C1A -6(2) . . . . ?
F2A Cr2A F1A Cr1A -139.4(4) . . . . ?
F3A Cr3A F2A Cr2A 137.4(4) . . . . ?
F3A Cr4A F4A Cr5A -129.6(4) . . . . ?
F7A Cr7A F6A Cr6A 129.9(3) . . . . ?
F8A Cr1A F1A Cr2A 133.8(4) . . . . ?
F8A Cr8A F7A Cr7A -129.4(4) . . . . ?
O1A Cr1A F1A Cr2A -48.9(5) . . . . ?
O1A C1A C2A C3A 10(3) . . . . ?
O1A C1A C2A C4A -110(2) . . . . ?
O1A C1A C2A C5A 130(2) . . . . ?
O2A Cr2A F1A Cr1A 42.6(6) . . . . ?
O2A C1A C2A C3A -175(2) . . . . ?
O2A C1A C2A C4A 65(2) . . . . ?
O2A C1A C2A C5A -54(2) . . . . ?
O3A Cr2A F1A Cr1A -48.9(5) . . . . ?
O3A Cr2A O2A C1A 84(2) . . . . ?
O3A C6A C7A C8A 65(2) . . . . ?
O3A C6A C7A C9A -54(2) . . . . ?
O3A C6A C7A C10A -174.2(19) . . . . ?
O4A Cr1A F1A Cr2A 44.2(5) . . . . ?
O4A C6A C7A C8A -119(2) . . . . ?
O4A C6A C7A C9A 121.6(19) . . . . ?
O4A C6A C7A C10A 2(2) . . . . ?
O5A Cr3A F2A Cr2A -42.0(6) . . . . ?
O5A C11A C12A C13A 14(3) . . . . ?
O5A C11A C12A C14A -105(2) . . . . ?
O5A C11A C12A C15A 132(2) . . . . ?
O6A Cr2A O2A C1A 173(2) . . . . ?
O6A C11A C12A C13A -171(2) . . . . ?
O6A C11A C12A C14A 70(2) . . . . ?
O6A C11A C12A C15A -54(2) . . . . ?
O7A Cr3A F2A Cr2A 49.3(5) . . . . ?
O7A C16A C17A C18A -31.8(19) . . . . ?
O7A C16A C17A C19A -151.4(16) . . . . ?
O7A C16A C17A C20A 93.9(18) . . . . ?
O8A Cr2A F1A Cr1A 128.8(5) . . . . ?
O8A Cr2A O2A C1A -96(2) . . . . ?
O8A C16A C17A C18A 156.3(16) . . . . ?
O8A C16A C17A C19A 37(2) . . . . ?
O8A C16A C17A C20A -78(2) . . . . ?
O9A C21A C22A C23A 18(2) . . . . ?
O9A C21A C22A C24A -100.6(19) . . . . ?
O9A C21A C22A C25A 140.5(18) . . . . ?
O10A C21A C22A C23A -160(2) . . . . ?
O10A C21A C22A C24A 82(2) . . . . ?
O10A C21A C22A C25A -37(2) . . . . ?
O11A Cr4A F4A Cr5A 140.9(4) . . . . ?
O11A C26A C27A C28A 27(2) . . . . ?
O11A C26A C27A C29A -94.7(17) . . . . ?
O11A C26A C27A C30A 148.0(15) . . . . ?
O12A Cr3A F2A Cr2A -131.3(4) . . . . ?
O12A C26A C27A C28A -161.2(15) . . . . ?
O12A C26A C27A C29A 77.5(18) . . . . ?
O12A C26A C27A C30A -39.8(19) . . . . ?
O13A C31A C32A C33A 6.4(18) . . . . ?
O13A C31A C32A C34A -112.3(15) . . . . ?
O13A C31A C32A C35A 127.7(14) . . . . ?
O14A Cr4A F4A Cr5A 52.0(4) . . . . ?
O14A C31A C32A C33A -173.2(13) . . . . ?
O14A C31A C32A C34A 68.1(16) . . . . ?
O14A C31A C32A C35A -51.9(17) . . . . ?
O15A C36A C37A C38A -30.3(19) . . . . ?
O15A C36A C37A C39A -152.4(15) . . . . ?
O15A C36A C37A C40A 91.9(17) . . . . ?
O16A Cr4A F4A Cr5A -38.8(4) . . . . ?
O16A C36A C37A C38A 159.4(15) . . . . ?
O16A C36A C37A C39A 37.3(18) . . . . ?
O16A C36A C37A C40A -78.3(18) . . . . ?
O17A C41A C42A C43A 20.0(19) . . . . ?
O17A C41A C42A C44A -102.8(16) . . . . ?
O17A C41A C42A C45A 137.6(16) . . . . ?
O18A C41A C42A C43A -162.1(14) . . . . ?
O18A C41A C42A C44A 75.1(16) . . . . ?
O18A C41A C42A C45A -44.5(17) . . . . ?
O19A C46A C47A C48A 22.5(18) . . . . ?
O19A C46A C47A C49A -97.0(16) . . . . ?
O19A C46A C47A C50A 142.5(14) . . . . ?
O20A C46A C47A C48A -160.1(13) . . . . ?
O20A C46A C47A C49A 80.4(16) . . . . ?
O20A C46A C47A C50A -40.1(17) . . . . ?
O21A Cr7A F6A Cr6A -50.9(4) . . . . ?
O21A C51A C52A C53A 4(2) . . . . ?
O21A C51A C52A C54A -118(2) . . . . ?
O21A C51A C52A C55A 122(2) . . . . ?
O22A C51A C52A C53A -179.8(18) . . . . ?
O22A C51A C52A C54A 57(2) . . . . ?
O22A C51A C52A C55A -62(2) . . . . ?
O23A Cr7A F6A Cr6A 39.8(4) . . . . ?
O23A C56A C57A C58A 40.8(17) . . . . ?
O23A C56A C57A C59A -76.0(15) . . . . ?
O23A C56A C57A C60A 166.6(15) . . . . ?
O24A C56A C57A C58A -138.9(14) . . . . ?
O24A C56A C57A C59A 104.3(14) . . . . ?
O24A C56A C57A C60A -13.0(18) . . . . ?
O25A Cr8A F7A Cr7A 50.6(5) . . . . ?
O25A C61A C62A C63A 52.1(19) . . . . ?
O25A C61A C62A C64A -68(2) . . . . ?
O25A C61A C62A C65A 172.1(17) . . . . ?
O26A C61A C62A C63A -130.0(16) . . . . ?
O26A C61A C62A C64A 109.5(18) . . . . ?
O26A C61A C62A C65A -10(2) . . . . ?
O27A Cr8A F7A Cr7A -41.2(4) . . . . ?
O27A C66A C67A C68A 41(2) . . . . ?
O27A C66A C67A C69A -79(2) . . . . ?
O27A C66A C67A C70A 163.9(18) . . . . ?
O28A Cr7A F6A Cr6A -141.5(4) . . . . ?
O28A C66A C67A C68A -135.6(19) . . . . ?
O28A C66A C67A C69A 104.5(19) . . . . ?
O28A C66A C67A C70A -12(2) . . . . ?
O29A C71A C72A C73A 6(2) . . . . ?
O29A C71A C72A C74A -118(2) . . . . ?
O29A C71A C72A C75A 124(2) . . . . ?
O30A C71A C72A C73A -177.8(18) . . . . ?
O30A C71A C72A C74A 58(2) . . . . ?
O30A C71A C72A C75A -60(2) . . . . ?
O31A Cr1A F1A Cr2A -135.8(4) . . . . ?
O31A C76A C77A C78A -37(2) . . . . ?
O31A C76A C77A C79A -157.7(16) . . . . ?
O31A C76A C77A C80A 81.6(18) . . . . ?
O32A Cr8A F7A Cr7A 140.3(4) . . . . ?
O32A C76A C77A C78A 144.8(17) . . . . ?
O32A C76A C77A C79A 24(2) . . . . ?
O32A C76A C77A C80A -96.5(18) . . . . ?
N1A C81A C82A C83A 7(3) . . . . ?
C81A N1A C85A C84A 8(2) . . . . ?
C81A C82A C83A C84A -3(3) . . . . ?
C81A C82A C83A C86A -171.4(15) . . . . ?
C82A C83A C84A C85A 2(2) . . . . ?
C82A C83A C86A C87A 19(2) . . . . ?
C82A C83A C86A C91A -162.0(17) . . . . ?
C83A C84A C85A N1A -5(2) . . . . ?
C83A C86A C87A C88A 179.2(14) . . . . ?
C83A C86A C91A C90A 179.7(14) . . . . ?
C84A C83A C86A C87A -149.6(15) . . . . ?
C84A C83A C86A C91A 29(2) . . . . ?
C85A N1A C81A C82A -10(3) . . . . ?
C86A C83A C84A C85A 170.8(13) . . . . ?
C86A C87A C88A C89A 3(2) . . . . ?
C87A C86A C91A C90A -2(3) . . . . ?
C87A C88A C89A C90A -4(2) . . . . ?
C87A C88A C89A C92A 176.2(13) . . . . ?
C88A C89A C90A C91A 3(2) . . . . ?
C88A C89A C92A N2A 40.6(17) . . . . ?
C89A C90A C91A C86A 0(3) . . . . ?
C89A C92A N2A C93A -177.7(9) . . . . ?
C90A C89A C92A N2A -138.9(13) . . . . ?
C91A C86A C87A C88A 0(3) . . . . ?
C92A C89A C90A C91A -177.4(13) . . . . ?
C92A N2A C93A C94A -179.3(11) . . . . ?
N2A C93A C94A C95A -176.9(10) . . . . ?
C93A C94A C95A C96A 180.0(12) . . . . ?
C94A C95A C96A C97A -177.1(11) . . . . ?
C95A C96A C97A C98A -87.6(12) . . . . ?
C95A C96A C97A CX2A 90.9(12) . . . . ?
C96A C97A C98A C99A 178.5(8) . . . . ?
C96A C97A CX2A CX1A -178.5(7) . . . . ?
C97A C98A C99A CX0A 0.0 . . . . ?
C98A C97A CX2A CX1A 0.0 . . . . ?
C98A C99A CX0A CX1A 0.0 . . . . ?
C99A CX0A CX1A CX2A 0.0 . . . . ?
CX0A CX1A CX2A C97A 0.0 . . . . ?
CX2A C97A C98A C99A 0.0 . . . . ?
F1B Cr1B F8B Cr8B 137.3(4) . . . . ?
F1B Cr1B O4B C6B -9(2) . . . . ?
F1B Cr1B O31B C76B -112.0(19) . . . . ?
F1B Cr2B O1B C1B 1(3) . . . . ?
F1B Cr2B O8B C16B 91(2) . . . . ?
F2B Cr2B F1B Cr1B -144.1(5) . . . . ?
F2B Cr2B O8B C16B 3(2) . . . . ?
F2B Cr3B O5B C11B 39(4) . . . . ?
F3B Cr4B O9B C21B -29(3) . . . . ?
F4B Cr4B F3B Cr3B -131.0(6) . . . . ?
F4B Cr5B F5B Cr6B 137.0(7) . . . . ?
F5B Cr5B F4B Cr4B 135.1(7) . . . . ?
F8B Cr1B F1B Cr2B 133.6(4) . . . . ?
F8B Cr1B O4B C6B -98(2) . . . . ?
F8B Cr1B O31B C76B -23.2(19) . . . . ?
F8B Cr8B F7B Cr7B -141.7(4) . . . . ?
O1B Cr2B F1B Cr1B 36.6(6) . . . . ?
O1B Cr2B O8B C16B -174(2) . . . . ?
O1B C1B C2B C3B -49(3) . . . . ?
O1B C1B C2B C4B -169(2) . . . . ?
O1B C1B C2B C5B 69(3) . . . . ?
O2B Cr1B F1B Cr2B -46.2(6) . . . . ?
O2B Cr1B O4B C6B 82(2) . . . . ?
O2B Cr1B O31B C76B 157.0(19) . . . . ?
O2B C1B C2B C3B 142.4(19) . . . . ?
O2B C1B C2B C4B 22(2) . . . . ?
O2B C1B C2B C5B -99(2) . . . . ?
O3B Cr2B F1B Cr1B -50.5(6) . . . . ?
O3B Cr2B O1B C1B 92(3) . . . . ?
O3B C6B C7B C8B 20(3) . . . . ?
O3B C6B C7B C9B -106(2) . . . . ?
O3B C6B C7B C10B 141(2) . . . . ?
O4B Cr1B F1B Cr2B 44.4(6) . . . . ?
O4B Cr1B F8B Cr8B -130.7(5) . . . . ?
O4B C6B C7B C8B -166(2) . . . . ?
O4B C6B C7B C9B 68(2) . . . . ?
O4B C6B C7B C10B -45(2) . . . . ?
O5B C11B C12B C13B -92(4) . . . . ?
O5B C11B C12B C14B 149(4) . . . . ?
O5B C11B C12B C15B 28(4) . . . . ?
O6B Cr2B O1B C1B -176(3) . . . . ?
O6B Cr2B O8B C16B -87(2) . . . . ?
O6B C11B C12B C13B 83(3) . . . . ?
O6B C11B C12B C14B -36(3) . . . . ?
O6B C11B C12B C15B -157(3) . . . . ?
O7B Cr3B O5B C11B -51(4) . . . . ?
O7B C16B C17B C18B -5(3) . . . . ?
O7B C16B C17B C19B -131(2) . . . . ?
O7B C16B C17B C20B 112(2) . . . . ?
O8B Cr2B F1B Cr1B 125.0(5) . . . . ?
O8B Cr2B O1B C1B -87(3) . . . . ?
O8B C16B C17B C18B 180(2) . . . . ?
O8B C16B C17B C19B 54(2) . . . . ?
O8B C16B C17B C20B -63(2) . . . . ?
O9B Cr4B F3B Cr3B 50.0(9) . . . . ?
O9B C21B C22B C23B -11(3) . . . . ?
O9B C21B C22B C24B -135(3) . . . . ?
O9B C21B C22B C25B 110(3) . . . . ?
O10B Cr3B O5B C11B -139(4) . . . . ?
O10B C21B C22B C23B 169(2) . . . . ?
O10B C21B C22B C24B 44(3) . . . . ?
O10B C21B C22B C25B -70(3) . . . . ?
O11B Cr4B F3B Cr3B -35.8(7) . . . . ?
O11B Cr4B O9B C21B 60(3) . . . . ?
O11B C26B C27B C28B 37(3) . . . . ?
O11B C26B C27B C29B -79(3) . . . . ?
O11B C26B C27B C30B 159(3) . . . . ?
O12B Cr3B O5B C11B 126(4) . . . . ?
O12B C26B C27B C28B -164(2) . . . . ?
O12B C26B C27B C29B 80(3) . . . . ?
O12B C26B C27B C30B -41(3) . . . . ?
O13B Cr5B F4B Cr4B -46.6(8) . . . . ?
O13B C31B C32B C33B 70(3) . . . . ?
O13B C31B C32B C34B -49(3) . . . . ?
O13B C31B C32B C35B -174(3) . . . . ?
O14B Cr4B O9B C21B 157(3) . . . . ?
O14B C31B C32B C33B -140(3) . . . . ?
O14B C31B C32B C34B 101(3) . . . . ?
O14B C31B C32B C35B -23(3) . . . . ?
O15B Cr5B F4B Cr4B 43.6(8) . . . . ?
O15B Cr5B F5B Cr6B -131.0(8) . . . . ?
O15B C36B C37B C38B -25(3) . . . . ?
O15B C36B C37B C39B -146(2) . . . . ?
O15B C36B C37B C40B 99(3) . . . . ?
O16B Cr4B F3B Cr3B 139.0(7) . . . . ?
O16B Cr4B O9B C21B -119(3) . . . . ?
O16B C36B C37B C38B 160(3) . . . . ?
O16B C36B C37B C39B 39(3) . . . . ?
O16B C36B C37B C40B -76(3) . . . . ?
O17B C41B C42B C43B -26(3) . . . . ?
O17B C41B C42B C44B -147(2) . . . . ?
O17B C41B C42B C45B 94(2) . . . . ?
O18B Cr5B F5B Cr6B -41.4(9) . . . . ?
O18B C41B C42B C43B 172(2) . . . . ?
O18B C41B C42B C44B 51(3) . . . . ?
O18B C41B C42B C45B -68(3) . . . . ?
O19B C46B C47B C48B 0(2) . . . . ?
O19B C46B C47B C49B -119(2) . . . . ?
O19B C46B C47B C50B 122(2) . . . . ?
O20B Cr5B F4B Cr4B -133.5(7) . . . . ?
O20B Cr5B F5B Cr6B 47.4(9) . . . . ?
O20B C46B C47B C48B 177.5(17) . . . . ?
O20B C46B C47B C49B 58(2) . . . . ?
O20B C46B C47B C50B -61(2) . . . . ?
O21B C51B C52B C53B 18(3) . . . . ?
O21B C51B C52B C54B -104(3) . . . . ?
O21B C51B C52B C55B 140(3) . . . . ?
O22B C51B C52B C53B -172(3) . . . . ?
O22B C51B C52B C54B 65(3) . . . . ?
O22B C51B C52B C55B -51(3) . . . . ?
O23B C56B C57B C58B -10(3) . . . . ?
O23B C56B C57B C59B -131(2) . . . . ?
O23B C56B C57B C60B 111(2) . . . . ?
O24B C56B C57B C58B 179(2) . . . . ?
O24B C56B C57B C59B 58(3) . . . . ?
O24B C56B C57B C60B -60(3) . . . . ?
O25B Cr8B F7B Cr7B 42.1(5) . . . . ?
O25B C61B C62B C63B 30(2) . . . . ?
O25B C61B C62B C64B -84.4(19) . . . . ?
O25B C61B C62B C65B 153.5(18) . . . . ?
O26B C61B C62B C63B -154.2(16) . . . . ?
O26B C61B C62B C64B 91.2(18) . . . . ?
O26B C61B C62B C65B -31(2) . . . . ?
O27B Cr8B F7B Cr7B -49.1(4) . . . . ?
O27B C66B C67B C68B 45.1(19) . . . . ?
O27B C66B C67B C69B -72.4(19) . . . . ?
O27B C66B C67B C70B 165.0(15) . . . . ?
O28B C66B C67B C68B -146.9(17) . . . . ?
O28B C66B C67B C69B 95.6(18) . . . . ?
O28B C66B C67B C70B -27(2) . . . . ?
O29B Cr1B F8B Cr8B -40.4(6) . . . . ?
O29B Cr1B O4B C6B 168(2) . . . . ?
O29B Cr1B O31B C76B 70.9(19) . . . . ?
O29B C71B C72B C73B 72(2) . . . . ?
O29B C71B C72B C74B -43(2) . . . . ?
O29B C71B C72B C75B -171(2) . . . . ?
O30B C71B C72B C73B -114(2) . . . . ?
O30B C71B C72B C74B 132(2) . . . . ?
O30B C71B C72B C75B 4(3) . . . . ?
O31B Cr1B F1B Cr2B -132.6(5) . . . . ?
O31B Cr1B F8B Cr8B 45.0(5) . . . . ?
O31B C76B C77B C78B 87(2) . . . . ?
O31B C76B C77B C79B -32(2) . . . . ?
O31B C76B C77B C80B -160(2) . . . . ?
O32B Cr8B F7B Cr7B 128.7(4) . . . . ?
O32B C76B C77B C78B -88(2) . . . . ?
O32B C76B C77B C79B 153.1(19) . . . . ?
O32B C76B C77B C80B 25(2) . . . . ?
N1B C81B C82B C83B -1(2) . . . . ?
C81B N1B C85B C84B -7(2) . . . . ?
C81B C82B C83B C84B -3(2) . . . . ?
C81B C82B C83B C86B 176.9(13) . . . . ?
C82B C83B C84B C85B 2(2) . . . . ?
C82B C83B C86B C87B -34(2) . . . . ?
C82B C83B C86B C91B 149.5(15) . . . . ?
C83B C84B C85B N1B 3(2) . . . . ?
C83B C86B C87B C88B -177.5(12) . . . . ?
C83B C86B C91B C90B 172.0(14) . . . . ?
C84B C83B C86B C87B 146.0(16) . . . . ?
C84B C83B C86B C91B -31(2) . . . . ?
C85B N1B C81B C82B 7(2) . . . . ?
C86B C83B C84B C85B -177.8(14) . . . . ?
C86B C87B C88B C89B 6(2) . . . . ?
C87B C86B C91B C90B -5(2) . . . . ?
C87B C88B C89B C90B -6(2) . . . . ?
C87B C88B C89B C92B -179.9(15) . . . . ?
C88B C89B C90B C91B 1(3) . . . . ?
C88B C89B C92B N2B -35(3) . . . . ?
C89B C90B C91B C86B 5(3) . . . . ?
C89B C92B N2B C93B -176.4(14) . . . . ?
C90B C89B C92B N2B 151.6(17) . . . . ?
C91B C86B C87B C88B -1(2) . . . . ?
C92B C89B C90B C91B 175.0(16) . . . . ?
C92B N2B C93B C94B 179.7(19) . . . . ?
N2B C93B C94B C95B 175.1(17) . . . . ?
C93B C94B C95B C96B -162(2) . . . . ?
C94B C95B C96B C97B -153(3) . . . . ?
C95B C96B C97B C98B -37(4) . . . . ?
C95B C96B C97B CX2B 143(3) . . . . ?
C96B C97B C98B C99B -179.7(12) . . . . ?
C96B C97B CX2B CX1B 179.7(12) . . . . ?
C97B C98B C99B CX0B 0.0 . . . . ?
C98B C97B CX2B CX1B 0.0 . . . . ?
C98B C99B CX0B CX1B 0.0 . . . . ?
C99B CX0B CX1B CX2B 0.0 . . . . ?
CX0B CX1B CX2B C97B 0.0 . . . . ?
CX2B C97B C98B C99B 0.0 . . . . ?
F2C Cr3C F3C Cr4C 128.3(5) . . . . ?
F2C Cr3C O12C C26C -91.6(18) . . . . ?
F3C Cr3C O12C C26C -4.8(18) . . . . ?
F3C Cr4C O16C C36C 116.4(13) . . . . ?
F4C Cr4C O16C C36C 30.5(13) . . . . ?
F5C Cr6C F6C Cr7C -138.7(4) . . . . ?
F6C Cr7C O28C C66C -102.7(17) . . . . ?
F7C Cr7C O28C C66C -11.6(17) . . . . ?
F8C Cr8C F7C Cr7C -141.0(4) . . . . ?
O1C C1C C2C C3C 73(2) . . . . ?
O1C C1C C2C C4C -47(2) . . . . ?
O1C C1C C2C C5C -168.9(19) . . . . ?
O2C C1C C2C C3C -111(2) . . . . ?
O2C C1C C2C C4C 128(2) . . . . ?
O2C C1C C2C C5C 7(2) . . . . ?
O3C C6C C7C C8C 26(2) . . . . ?
O3C C6C C7C C9C -95(2) . . . . ?
O3C C6C C7C C10C 143.8(19) . . . . ?
O4C C6C C7C C8C -155.3(18) . . . . ?
O4C C6C C7C C9C 84(2) . . . . ?
O4C C6C C7C C10C -37(2) . . . . ?
O5C Cr3C O12C C26C 175.9(18) . . . . ?
O5C C11C C12C C13C -9(2) . . . . ?
O5C C11C C12C C14C -128.4(18) . . . . ?
O5C C11C C12C C15C 111.0(19) . . . . ?
O6C C11C C12C C13C 169.6(18) . . . . ?
O6C C11C C12C C14C 50(2) . . . . ?
O6C C11C C12C C15C -70(2) . . . . ?
O7C Cr3C F3C Cr4C -141.0(5) . . . . ?
O7C C16C C17C C18C -22.3(18) . . . . ?
O7C C16C C17C C19C -141.6(15) . . . . ?
O7C C16C C17C C20C 98.2(15) . . . . ?
O8C C16C C17C C18C 163.4(13) . . . . ?
O8C C16C C17C C19C 44.2(18) . . . . ?
O8C C16C C17C C20C -76.0(16) . . . . ?
O9C Cr4C O16C C36C -152.3(13) . . . . ?
O9C C21C C22C C23C 89(2) . . . . ?
O9C C21C C22C C24C -36(2) . . . . ?
O9C C21C C22C C25C -158(2) . . . . ?
O10C Cr3C F3C Cr4C -52.4(5) . . . . ?
O10C Cr3C O12C C26C 87.5(18) . . . . ?
O10C C21C C22C C23C -90(2) . . . . ?
O10C C21C C22C C24C 144.4(19) . . . . ?
O10C C21C C22C C25C 23(2) . . . . ?
O11C C26C C27C C28C 16(2) . . . . ?
O11C C26C C27C C29C -106(2) . . . . ?
O11C C26C C27C C30C 136(2) . . . . ?
O12C Cr3C F3C Cr4C 40.4(5) . . . . ?
O12C C26C C27C C28C -172.9(18) . . . . ?
O12C C26C C27C C29C 65(2) . . . . ?
O12C C26C C27C C30C -54(2) . . . . ?
O13C C31C C32C C33C 65(2) . . . . ?
O13C C31C C32C C34C -50(2) . . . . ?
O13C C31C C32C C35C -168.6(17) . . . . ?
O14C Cr4C O16C C36C -62.9(13) . . . . ?
O14C C31C C32C C33C -123(2) . . . . ?
O14C C31C C32C C34C 122.3(19) . . . . ?
O14C C31C C32C C35C 4(2) . . . . ?
O15C C36C C37C C38C -27.2(17) . . . . ?
O15C C36C C37C C39C -148.4(13) . . . . ?
O15C C36C C37C C40C 92.2(15) . . . . ?
O16C C36C C37C C38C 160.7(15) . . . . ?
O16C C36C C37C C39C 39.5(18) . . . . ?
O16C C36C C37C C40C -79.9(16) . . . . ?
O17C C41C C42C C43C 69.8(19) . . . . ?
O17C C41C C42C C44C -52.8(19) . . . . ?
O17C C41C C42C C45C -173.8(15) . . . . ?
O18C C41C C42C C43C -106.4(18) . . . . ?
O18C C41C C42C C44C 131.0(17) . . . . ?
O18C C41C C42C C45C 10(2) . . . . ?
O19C Cr6C F6C Cr7C 128.2(4) . . . . ?
O19C C46C C47C C48C 51(2) . . . . ?
O19C C46C C47C C49C -67.0(19) . . . . ?
O19C C46C C47C C50C 172.9(17) . . . . ?
O20C C46C C47C C48C -135.6(18) . . . . ?
O20C C46C C47C C49C 106.1(19) . . . . ?
O20C C46C C47C C50C -14(2) . . . . ?
O21C Cr7C O28C C66C 165.5(17) . . . . ?
O21C C51C C52C C53C 36(2) . . . . ?
O21C C51C C52C C54C -77.0(19) . . . . ?
O21C C51C C52C C55C 158.9(17) . . . . ?
O22C Cr6C F6C Cr7C 42.3(5) . . . . ?
O22C C51C C52C C53C -149.5(18) . . . . ?
O22C C51C C52C C54C 98.0(19) . . . . ?
O22C C51C C52C C55C -26(2) . . . . ?
O23C C56C C57C C58C 26(2) . . . . ?
O23C C56C C57C C59C -93(2) . . . . ?
O23C C56C C57C C60C 143.7(19) . . . . ?
O24C Cr6C F6C Cr7C -50.6(4) . . . . ?
O24C C56C C57C C58C -152.2(19) . . . . ?
O24C C56C C57C C59C 89(2) . . . . ?
O24C C56C C57C C60C -34(2) . . . . ?
O25C Cr8C F7C Cr7C 39.4(5) . . . . ?
O25C C61C C62C C63C 36(2) . . . . ?
O25C C61C C62C C64C -81(2) . . . . ?
O25C C61C C62C C65C 157.0(17) . . . . ?
O26C Cr7C O28C C66C 78.7(17) . . . . ?
O26C C61C C62C C63C -139.5(17) . . . . ?
O26C C61C C62C C64C 103.4(19) . . . . ?
O26C C61C C62C C65C -18(2) . . . . ?
O27C Cr8C F7C Cr7C -51.9(5) . . . . ?
O27C C66C C67C C68C 24.4(19) . . . . ?
O27C C66C C67C C69C -96.3(18) . . . . ?
O27C C66C C67C C70C 144.1(16) . . . . ?
O28C C66C C67C C68C -162.8(16) . . . . ?
O28C C66C C67C C69C 77(2) . . . . ?
O28C C66C C67C C70C -43(2) . . . . ?
O29C C71C C72C C73C 5(2) . . . . ?
O29C C71C C72C C74C -115.4(19) . . . . ?
O29C C71C C72C C75C 122.8(19) . . . . ?
O30C C71C C72C C73C 179.0(18) . . . . ?
O30C C71C C72C C74C 59(2) . . . . ?
O30C C71C C72C C75C -63(2) . . . . ?
O31C C76C C77C C78C -12(2) . . . . ?
O31C C76C C77C C79C -126.1(17) . . . . ?
O31C C76C C77C C80C 111.3(17) . . . . ?
O32C Cr8C F7C Cr7C 126.0(5) . . . . ?
O32C C76C C77C C78C 166.7(17) . . . . ?
O32C C76C C77C C79C 53(2) . . . . ?
O32C C76C C77C C80C -70(2) . . . . ?
N1C C81C C82C C83C 2(2) . . . . ?
C81C N1C C85C C84C 1.3(17) . . . . ?
C81C C82C C83C C84C -4.4(19) . . . . ?
C81C C82C C83C C86C 172.2(11) . . . . ?
C82C C83C C84C C85C 5.5(19) . . . . ?
C82C C83C C86C C87C 34.1(18) . . . . ?
C82C C83C C86C C91C -145.3(13) . . . . ?
C83C C84C C85C N1C -4.1(19) . . . . ?
C83C C86C C87C C88C 179.6(11) . . . . ?
C83C C86C C91C C90C 176.3(12) . . . . ?
C84C C83C C86C C87C -149.5(12) . . . . ?
C84C C83C C86C C91C 31.0(18) . . . . ?
C85C N1C C81C C82C -0.3(18) . . . . ?
C86C C83C C84C C85C -171.1(12) . . . . ?
C86C C87C C88C C89C 4.5(19) . . . . ?
C87C C86C C91C C90C -3(2) . . . . ?
C87C C88C C89C C90C -3.7(18) . . . . ?
C87C C88C C89C C92C -178.2(12) . . . . ?
C88C C89C C90C C91C -0.4(18) . . . . ?
C88C C89C C92C N2C -74.1(15) . . . . ?
C89C C90C C91C C86C 4(2) . . . . ?
C89C C92C N2C C93C -178.2(10) . . . . ?
C90C C89C C92C N2C 111.7(13) . . . . ?
C91C C86C C87C C88C -0.9(18) . . . . ?
C92C C89C C90C C91C 174.2(12) . . . . ?
C92C N2C C93C C94C 175.8(11) . . . . ?
N2C C93C C94C C95C 176.4(12) . . . . ?
C93C C94C C95C C96C -174.8(16) . . . . ?
C94C C95C C96C C97C 170.3(19) . . . . ?
C95C C96C C97C C98C 75.7(19) . . . . ?
C95C C96C C97C CX2C -103.7(19) . . . . ?
C96C C97C C98C C99C -179.5(9) . . . . ?
C96C C97C CX2C CX1C 179.4(10) . . . . ?
C97C C98C C99C CX0C 0.0 . . . . ?
C98C C97C CX2C CX1C 0.0 . . . . ?
C98C C99C CX0C CX1C 0.0 . . . . ?
C99C CX0C CX1C CX2C 0.0 . . . . ?
CX0C CX1C CX2C C97C 0.0 . . . . ?
CX2C C97C C98C C99C 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 3224 electrons were 
found in a volume of 18115Å³ in 7 voids per unit cell. 
This is consistent with the presence of 
72[C2H3N] per Asymmetric Unit 
which account for 3168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.413 -0.764 -0.412 17619.3 3211.8 '144 acetonitrile'
2 0.015 0.012 0.347 44.0 0.0 ?
3 -0.015 -0.012 0.653 44.0 0.0 ?
4 0.096 0.763 0.667 29.2 0.0 ?
5 0.133 0.529 0.673 14.6 1.3 ?
6 0.239 0.531 0.585 11.1 0.0 ?
7 0.238 0.725 0.468 13.2 1.6 ?
8 0.250 0.549 0.750 24.1 0.0 ?
9 0.261 0.531 0.915 11.1 0.0 ?
10 0.262 0.725 0.032 13.2 1.6 ?
11 0.367 0.529 0.827 14.6 1.4 ?
12 0.404 0.763 0.833 29.2 0.0 ?
13 0.485 0.012 0.153 44.0 0.0 ?
14 0.515 -0.012 0.847 44.0 0.0 ?
15 0.596 0.237 0.167 29.2 0.0 ?
16 0.633 0.471 0.173 14.6 1.3 ?
17 0.738 0.275 0.968 13.2 1.2 ?
18 0.739 0.469 0.085 11.1 0.0 ?
19 0.750 0.451 0.250 24.1 0.0 ?
20 0.762 0.275 0.532 13.2 1.2 ?
21 0.761 0.469 0.415 11.1 0.0 ?
22 0.867 0.471 0.327 14.6 1.4 ?
23 0.904 0.237 0.333 29.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.799
_vrf_PLAT241_tb0104_c3_col1_     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C94B Check 
RESPONSE: There is some localised disorder within the thread. However, it was 
not possible to model this disorder while retaining a reasonable data-to-parameter
ratio for the low resolution data. Therefore, these atoms were instead refined with
a large apparent thermal motion.
;
_vrf_PLAT242_tb0104_c3_col1_     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C2D Check 
RESPONSE: Pivot atoms for the t-butyl moieties of the pivalate groups have 
a low Ueq compared to their neighbours as the neighbours are methyl groups
of the t-butyl moieties and have been modelled with large atomic 
displacement parameters, indicative of statistical disorder of these groups 
within the crystal.
;
_vrf_PLAT341_tb0104_c3_col1_     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02395 Ang.  
RESPONSE: There is a large amount of noise in the residual electron density 
map around the disordered pivalate moieties. This results in a low average 
precision for all C-C bonds. However, the validity of the model is not 
impinged by this low precision.
;
_vrf_PLAT413_tb0104_c3_col1_     
;
PROBLEM: Short Inter XH3 .. XHn     H59D     ..H96D     .       1.99 Ang.  
RESPONSE: This short contact is likely due to the use of a constrained
staggered geometry for the methyl hydrogens. While efforts were made to 
extend this contact distance, it resulted in a non-converging refinement. 
Therefore, this short contact was left. 
;
_vrf_PLAT910_tb0104_c3_col1_     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: These reflections were masked by the beamstop region on the detector.
Further experiments were not performed to measure these missing reflections due
to the high completeness for the data already achieved.
;
_vrf_PLAT934_tb0104_c3_col1_     
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          8 Check 
RESPONSE: While PLATON calculates outliers with (Iobs-Icalc)/Sigma(W) > 10,
these are not readily identified from the SHELX LST output (with no reflections
calculated to be (Iobs-Icalc)/Sigma(W) > 9). Therefore, they were not omitted
from the refinement.
;
_vrf_THETM01_tb0104_c3_col1_     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the sample are very weakly diffracting. The data were 
truncated to the observable limit.
;
