# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_merge2
_database_code_depnum_ccdc_archive 'CCDC 2367045'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            '[Cr7Ni(O2CBu)16][Cu2(O2CBu)4](N3O2SC21H22)'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C80 H144 Cr7 F8 Ni1 O32), C83 H119 Cu4 N6 O20 S2, 5.5(C7 H8), C7 H7, C5 H10 O2, [+ solvents]'
_chemical_formula_sum            'C325 H504 Cr14 Cu4 F16 N6 Ni2 O86 S2'
_chemical_formula_weight         7339.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 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'
Cr Cr 0.3152 0.5930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3307 1.2021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3427 1.0569 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1187 0.1169 '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                   16.5060(4)
_cell_length_b                   34.2036(11)
_cell_length_c                   35.1533(10)
_cell_angle_alpha                80.444(2)
_cell_angle_beta                 88.909(2)
_cell_angle_gamma                85.438(2)
_cell_volume                     19508.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18513
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      21.6140
_cell_measurement_theta_min      1.7310
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
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    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7736
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            136794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.148
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_min         1.454
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
  2  ω   -145.00 -65.00   1.00    0.20    --   30.00   0.00   0.00   80
  3  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
;
_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      -0.0086480000
_diffrn_orient_matrix_UB_12      -0.0170944000
_diffrn_orient_matrix_UB_13      -0.0065541000
_diffrn_orient_matrix_UB_21      -0.0038902000
_diffrn_orient_matrix_UB_22      0.0104566000
_diffrn_orient_matrix_UB_23      -0.0184736000
_diffrn_orient_matrix_UB_31      0.0407816000
_diffrn_orient_matrix_UB_32      -0.0042569000
_diffrn_orient_matrix_UB_33      -0.0032731000
_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                25618
_reflns_number_total             40744
_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 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_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         0.640
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3828
_refine_ls_number_reflns         40744
_refine_ls_number_restraints     20612
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.1014
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1725P)²+29.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.3093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cr2A, Ni2A}
{Cr3A, Ni3A}
{Cr4A, Ni4A}
{Cr5A, Ni5A}
{Cr6A, Ni6A}
{Cr2C, Ni2C}
{Cr3C, Ni3C}
{Cr4C, Ni4C}
{Cr5C, Ni5C}
{Cr6C, Ni6C}
{Cr7C, Ni7C}
2. Restrained distances
 C189-C0AP
 1.54 with sigma of 0.02
 C0AQ-C080
 1.54 with sigma of 0.02
 C7-C084
 1.54 with sigma of 0.02
 C183-C0B0
 1.54 with sigma of 0.02
 C38-C0BK
 1.54 with sigma of 0.02
 C3-C0AR
 1.54 with sigma of 0.02
 C9-C12
 1.54 with sigma of 0.02
 C30-C189 \\sim C189-C77
 with sigma of 0.02
 O1E-C6F \\sim O1E-C6E
 with sigma of 0.02
 S21F-C79 \\sim S21F-C18F \\sim S21E-C18 \\sim S21E-C18E
 with sigma of 0.02
 S21E-C18 \\sim S21E-C18E \\sim S21F-C18F \\sim S21F-C79 \\sim S42E-C313 \\sim
S42F-C93
 with sigma of 0.02
 C18E-C18 \\sim C79-C18F
 with sigma of 0.02
 C93-C39F \\sim C313-C39E \\sim C18E-C18 \\sim C18F-C79
 with sigma of 0.02
 C076-C0AQ \\sim C0AQ-C0BJ
 with sigma of 0.02
 C07W-C7 \\sim C7-C08L
 with sigma of 0.02
 C0AK-C0B0 \\sim C0B0-C0A4
 with sigma of 0.02
 C0BL-C38 \\sim C38-C09Q
 with sigma of 0.02
 C4-C0AR \\sim C0AR-C8
 with sigma of 0.02
 C10-C12 \\sim C12-C11
 with sigma of 0.02
3. Restrained planarity
 C0AP, C30, C77, C189, C0A1, C0BB, C2
 with sigma of 0.1
 C12E, C8E, C10E, C9E, C7E, C11E, C6E, O1E
 with sigma of 0.01
 C12F, C9F, C6F, C7F, C8F, C10F, C11F, O1E
 with sigma of 0.01
 C14E, C16E, C17E, C18E, C19E, C20E, C15E, S21E
 with sigma of 0.01
 O3E, C27F, C28F, C29F, C30F, C32F, C31F, C33F
 with sigma of 0.01
 C27E, C28E, C29E, C32E, C30E, C31E, C33E, O3E
 with sigma of 0.01
 C36E, C37E, C38E, C39E, C40E, C41E, C35E, S42E
 with sigma of 0.01
 C080, C0AQ, C0BJ, C076, C06Z, C092, C08S
 with sigma of 0.1
 C084, C07W, C08L, C7, C07V, C0AY, C09W
 with sigma of 0.1
 C0B0, C0AK, C0A4, C160, C170, C0B3, C183
 with sigma of 0.1
 C0BK, C09Q, C38, C0BL, C098, C09R, C0
 with sigma of 0.1
 C14F, C15F, C16F, C17F, C18F, C19F, C20F, S21F
 with sigma of 0.01
 C35F, C36F, C37F, C38F, C40F, C41F, C39F, S42F
 with sigma of 0.01
 C3, C4, C8, C0AR, C5, C6, C08T
 with sigma of 0.1
 C12, C9, C10, C11, C13, C0BC, C14
 with sigma of 0.1
4. 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(Cr2A) = Uanis(Ni2A)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Cr2C) = Uanis(Ni2C)
Uanis(Cr3C) = Uanis(Ni3C)
Uanis(Cr4C) = Uanis(Ni4C)
Uanis(Cr5C) = Uanis(Ni5C)
Uanis(Cr6C) = Uanis(Ni6C)
Uanis(Cr7C) = Uanis(Ni7C)
5. 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
6. Same fragment restrains
{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
{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
{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
{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
{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
{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
{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
{O11A, O12A, C26A, C27A, C28A, C29A, C30A}
{C6E, C7E, C8E, C9E, C10E, C11E, C12E, C13E, N3E, C14E, C15E, C16E, C17E, C18E,
C19E, C20E, S21E} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C6F, C7F, C8F, C9F, C10F, C11F, C12F, C13F, N3F, C14F, C15F, C16F, C17F, C18F,
C19F, C20F, S21F}
{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
{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
{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
{O5E, O6E, C43E, C44E, C45E, C46E, C47E}
{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}
{C6E, C7E, C8E, C9E, C10E, C11E, C12E, C13E, N3E, C14E, C15E, C16E, C17E, C18E,
C19E, C20E, S21E} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27F, C28F, C29F, C30F, C31F, C32F, C33F, C34F, N6F, C35F, C36F, C37F, C38F,
C39F, C40F, C41F, S42F}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1S, O2S, C1S, C2S, C3S, C4S, C5S}
{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
{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
{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
{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
{O17E, O18E, C73E, C74E, C75E, C76E, C77E}
{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
{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
{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
{O9E, O10E, C53E, C54E, C55E, C56E, C57E}
{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
{O13E, O14E, C63E, C64E, C65E, C66E, C67E}
{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
{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
{O13C, O14C, C31C, C32C, C33C, C34C, C35C}
{O1E, O2E, N1E, N2E, C1E, C2E, C3E, C4E, C5E, C6E, C7E, C8E, C9E, C10E, C11E,
C12E, C13E, N3E, C14E, C15E, C16E, C17E, C18E, C19E, C20E, S21E} sigma for 1-2:
0.02, 1-3: 0.04
as in
{O3E, O4E, N4E, N5E, C22E, C23E, C24E, C25E, C26E, C27E, C28E, C29E, C30E,
C31E, C32E, C33E, C34E, N6E, C35E, C36E, C37E, C38E, C39E, C40E, C41E, S42E}
{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
{O7E, O8E, C48E, C49E, C50E, C51E, C52E}
{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
{O11E, O12E, C58E, C59E, C60E, C61E, C62E}
{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
{O15E, O16E, C68E, C69E, C70E, C71E, C72E}
{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
{O19E, O20E, C78E, C79E, C80E, C81E, C82E}
{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
{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
{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
{O23A, O24A, C56A, C57A, C58A, C59A, C60A}
7. Others
 1*[Sof(Cr2A)+Sof(Ni2A)]+1*[Sof(Cr3A)+Sof(Ni3A)]+1*[Sof(Cr4A)+Sof(Ni4A)]+1*
 [Sof(Cr5A)+Sof(Ni5A)]+1*[Sof(Cr6A)+Sof(Ni6A)]=4 with esd of 0
 1*[Sof(Cr2C)+Sof(Ni2C)]+1*[Sof(Cr3C)+Sof(Ni3C)]+1*[Sof(Cr4C)+Sof(Ni4C)]+1*
 [Sof(Cr5C)+Sof(Ni5C)]+1*[Sof(Cr6C)+Sof(Ni6C)]+1*[Sof(Cr7C)+Sof(Ni7C)]=5 with
 esd of 0
 Sof(C6F)=Sof(C7F)=Sof(H7F)=Sof(C8F)=Sof(H8F)=Sof(C9F)=Sof(C10F)=Sof(H10F)=
 Sof(C11F)=Sof(H11F)=Sof(C12F)=Sof(H12C)=Sof(H12D)=Sof(C13F)=Sof(H13C)=
 Sof(H13D)=Sof(N3F)=Sof(H3FA)=Sof(H3FB)=Sof(C14F)=Sof(H14C)=Sof(H14D)=Sof(C15F)=
 Sof(C16F)=Sof(H16F)=Sof(C17F)=Sof(H17F)=Sof(C18F)=Sof(C19F)=Sof(H19F)=
 Sof(C20F)=Sof(H20F)=Sof(S21F)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C6E)=Sof(C7E)=Sof(H7E)=Sof(C8E)=Sof(H8E)=Sof(C9E)=Sof(C10E)=Sof(H10E)=
 Sof(C11E)=Sof(H11E)=Sof(C12E)=Sof(H12A)=Sof(H12B)=Sof(C13E)=Sof(H13A)=
 Sof(H13B)=Sof(N3E)=Sof(H3EA)=Sof(H3EB)=Sof(C14E)=Sof(H14A)=Sof(H14B)=Sof(C15E)=
 Sof(C16E)=Sof(H16E)=Sof(C17E)=Sof(H17E)=Sof(C18E)=Sof(C19E)=Sof(H19E)=
 Sof(C20E)=Sof(H20E)=Sof(S21E)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(1)
 Sof(C27F)=Sof(C28F)=Sof(H28F)=Sof(C29F)=Sof(H29F)=Sof(C30F)=Sof(C31F)=
 Sof(H31F)=Sof(C32F)=Sof(H32F)=Sof(C33F)=Sof(H33C)=Sof(H33D)=Sof(C34F)=
 Sof(H34C)=Sof(H34D)=Sof(N6F)=Sof(H6FA)=Sof(H6FB)=Sof(C35F)=Sof(H35C)=Sof(H35D)=
 Sof(C36F)=Sof(C37F)=Sof(H37F)=Sof(C38F)=Sof(H38F)=Sof(C39F)=Sof(C40F)=
 Sof(H40F)=Sof(C41F)=Sof(H41F)=Sof(S42F)=1-FVAR(2)
 Sof(C27E)=Sof(C28E)=Sof(H28E)=Sof(C29E)=Sof(H29E)=Sof(C30E)=Sof(C31E)=
 Sof(H31E)=Sof(C32E)=Sof(H32E)=Sof(C33E)=Sof(H33A)=Sof(H33B)=Sof(C34E)=
 Sof(H34A)=Sof(H34B)=Sof(N6E)=Sof(H6EA)=Sof(H6EB)=Sof(C35E)=Sof(H35A)=Sof(H35B)=
 Sof(C36E)=Sof(C37E)=Sof(H37E)=Sof(C38E)=Sof(H38E)=Sof(C39E)=Sof(C40E)=
 Sof(H40E)=Sof(C41E)=Sof(H41E)=Sof(S42E)=FVAR(2)
 Sof(C0B6)=Sof(H0BD)=Sof(H0BE)=Sof(H0BF)=1-FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(3)
 Sof(C3)=Sof(C8)=Sof(H8)=Sof(C6)=Sof(H6)=Sof(C08T)=Sof(H08T)=Sof(C5)=Sof(H5)=
 Sof(C4)=Sof(H4)=Sof(C0AR)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(4)
 Sof(C0AQ)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C080)=Sof(C0BJ)=Sof(H0BJ)=
 Sof(C06Z)=Sof(H06Z)=Sof(C08S)=Sof(H08S)=Sof(C092)=Sof(H092)=Sof(C076)=
 Sof(H076)=FVAR(4)
 Sof(H81)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(5)
 Sof(C0B5)=Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=Sof(H83)=FVAR(5)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C0BC)=
 Sof(H0BM)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12E)=Sof(H12F)=Sof(H12G)=1-FVAR(6)
 Sof(C0AP)=Sof(C30)=Sof(H30)=Sof(C0A1)=Sof(H0A1)=Sof(C2)=Sof(H2)=Sof(C0BB)=
 Sof(H0BG)=Sof(C77)=Sof(H77)=Sof(C189)=Sof(H18J)=Sof(H18K)=Sof(H18L)=FVAR(6)
 Sof(Ni2A)=1-FVAR(7)
 Sof(Cr2A)=FVAR(7)
 Sof(Ni3A)=1-FVAR(8)
 Sof(Cr3A)=FVAR(8)
 Sof(Ni4A)=1-FVAR(9)
 Sof(Cr4A)=FVAR(9)
 Sof(Ni5A)=1-FVAR(10)
 Sof(Cr5A)=FVAR(10)
 Sof(Ni6A)=1-FVAR(11)
 Sof(Cr6A)=FVAR(11)
 Sof(Ni2C)=1-FVAR(12)
 Sof(Cr2C)=FVAR(12)
 Sof(Ni3C)=1-FVAR(13)
 Sof(Cr3C)=FVAR(13)
 Sof(Ni4C)=1-FVAR(14)
 Sof(Cr4C)=FVAR(14)
 Sof(Ni5C)=1-FVAR(15)
 Sof(Cr5C)=FVAR(15)
 Sof(Ni6C)=1-FVAR(16)
 Sof(Cr6C)=FVAR(16)
 Sof(Ni7C)=1-FVAR(17)
 Sof(Cr7C)=FVAR(17)
 Fixed Sof: C0BK(0.5) C09Q(0.5) H09Q(0.5) C098(0.5) H098(0.5) C0(0.5) H0(0.5)
 C09R(0.5) H09R(0.5) C0BL(0.5) H0BL(0.5) C38(0.5) H38I(0.5) H38J(0.5) H38K(0.5)
8.a Riding coordinates:
 O1S(H1S)
8.b Secondary CH2 refined with riding coordinates:
 C12E(H12A,H12B), C13E(H13A,H13B), N3E(H3EA,H3EB), C14E(H14A,H14B), C33E(H33A,
 H33B), C34E(H34A,H34B), N6E(H6EA,H6EB), C35E(H35A,H35B), C12F(H12C,H12D),
 C13F(H13C,H13D), N3F(H3FA,H3FB), C14F(H14C,H14D), C33F(H33C,H33D), C34F(H34C,
 H34D), N6F(H6FA,H6FB), C35F(H35C,H35D)
8.c 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,H10G,H10H), C13A(H13H,H13I,H13J),
 C14A(H14H,H14I,H14J), C15A(H15D,H15E,H15F), C18A(H18G,H18H,H18I), C19A(H19D,
 H19G,H19H), C20A(H20D,H20G,H20H), C23A(H23D,H23F,H23G), C24A(H24D,H24E,H24F),
 C25A(H25D,H25F,H25G), C28A(H28D,H28G,H28H), C29A(H29D,H29G,H29H), C30A(H30D,
 H30E,H30F), C33A(H33H,H33I,H33J), C34A(H34H,H34I,H34J), C35A(H35H,H35I,H35J),
 C38A(H38D,H38G,H38H), C39A(H39D,H39E,H39F), C40A(H40D,H40G,H40H), C43A(H43D,
 H43E,H43F), C44A(H44D,H44E,H44F), C45A(H45G,H45H,H45I), C48A(H48D,H48E,H48F),
 C49A(H49D,H49E,H49F), C50A(H50G,H50H,H50I), C53A(H53D,H53E,H53F), C54A(H54D,
 H54E,H54F), C55A(H55G,H55H,H55I), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F),
 C60A(H60G,H60H,H60I), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65G,
 H65H,H65I), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70G,H70H,H70I),
 C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75G,H75H,H75I), C78A(H78D,
 H78E,H78F), C79A(H79G,H79H,H79I), C80A(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(H13E,H13F,H13G), C14C(H14E,H14F,H14G),
 C15C(H15A,H15B,H15C), C18C(H18D,H18E,H18F), 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(H33E,
 H33F,H33G), C34C(H34E,H34F,H34G), C35C(H35E,H35F,H35G), C38C(H38A,H38B,H38C),
 C39C(H39A,H39B,H39C), C40C(H40A,H40B,H40C), C43C(H43A,H43B,H43C), C44C(H44A,
 H44B,H44C), C45C(H45D,H45E,H45F), C48C(H48A,H48B,H48C), C49C(H49A,H49B,H49C),
 C50C(H50D,H50E,H50F), C53C(H53A,H53B,H53C), C54C(H54A,H54B,H54C), C55C(H55D,
 H55E,H55F), C58C(H58A,H58B,H58C), C59C(H59A,H59B,H59C), C60C(H60D,H60E,H60F),
 C63C(H63A,H63B,H63C), C64C(H64A,H64B,H64C), C65C(H65D,H65E,H65F), C68C(H68A,
 H68B,H68C), C69C(H69A,H69B,H69C), C70C(H70D,H70E,H70F), C73C(H73A,H73B,H73C),
 C74C(H74A,H74B,H74C), C75C(H75D,H75E,H75F), C78C(H78A,H78B,H78C), C79C(H79D,
 H79E,H79F), C80C(H80D,H80E,H80F), C45E(H45A,H45B,H45C), C46E(H46A,H46B,H46C),
 C47E(H47A,H47B,H47C), C50E(H50A,H50B,H50C), C51E(H51A,H51B,H51C), C52E(H52A,
 H52B,H52C), C55E(H55A,H55B,H55C), C56E(H56A,H56B,H56C), C57E(H57A,H57B,H57C),
 C60E(H60A,H60B,H60C), C61E(H61A,H61B,H61C), C62E(H62A,H62B,H62C), C65E(H65A,
 H65B,H65C), C66E(H66A,H66B,H66C), C67E(H67A,H67B,H67C), C70E(H70A,H70B,H70C),
 C71E(H71A,H71B,H71C), C72E(H72A,H72B,H72C), C75E(H75A,H75B,H75C), C76E(H76A,
 H76B,H76C), C77E(H77A,H77B,H77C), C80E(H80A,H80B,H80C), C81E(H81A,H81B,H81C),
 C82E(H82A,H82B,H82C), C0AQ(H0AA,H0AB,H0AC), C0B0(H0BH,H0BI,H0BK), C0B5(H0BA,
 H0BB,H0BC), C84(H84A,H84B,H84C), C0B6(H0BD,H0BE,H0BF), C1(H1A,H1B,H1C), C7(H7A,
 H7B,H7C), C189(H18J,H18K,H18L), C38(H38I,H38J,H38K), C18(H18A,H18B,H18C),
 C79(H79A,H79B,H79C), C93(H93A,H93B,H93C), C313(H31A,H31B,H31C), C3S(H3SA,H3SB,
 H3SC), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C0AR(H0AD,H0AE,H0AF),
 C12(H12E,H12F,H12G)
8.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C0A1(H0A1), C2(H2), C0BB(H0BG), C77(H77), C1E(H1E), C2E(H2E),
 C4E(H4E), C7E(H7E), C8E(H8E), C10E(H10E), C11E(H11E), C16E(H16E), C17E(H17E),
 C19E(H19E), C20E(H20E), C22E(H22E), C23E(H23E), C25E(H25E), C28E(H28E),
 C29E(H29E), C31E(H31E), C32E(H32E), C37E(H37E), C38E(H38E), C40E(H40E),
 C41E(H41E), C0BJ(H0BJ), C06Z(H06Z), C08S(H08S), C092(H092), C076(H076),
 C07W(H07W), C07V(H07V), C09W(H09W), C0AY(H0AY), C08L(H08L), C04Y(H04Y),
 C05B(H05B), C058(H058), C81(H81), C82(H82), C83(H83), C05X(H05X), C06M(H06M),
 C06O(H06O), C06R(H06R), C09Q(H09Q), C098(H098), C0(H0), C09R(H09R), C0BL(H0BL),
  C7F(H7F), C8F(H8F), C10F(H10F), C11F(H11F), C16F(H16F), C17F(H17F),
 C19F(H19F), C20F(H20F), C28F(H28F), C29F(H29F), C31F(H31F), C32F(H32F),
 C37F(H37F), C38F(H38F), C40F(H40F), C41F(H41F), C0AK(H0AK), C160(H160),
 C0B3(H0B3), C170(H170), C0A4(H0A4), C8(H8), C6(H6), C08T(H08T), C5(H5), C4(H4),
  C10(H10), C13(H13), C14(H14), C0BC(H0BM), C11(H11)
8.e Fitted hexagon refined as free rotating group:
 C0AP(C30,C0A1,C2,C0BB,C77), C15E(C16E,C17E,C18E,C19E,C20E), C36E(C37E,C38E,
 C39E,C40E,C41E), C080(C0BJ,C06Z,C08S,C092,C076), C084(C07W,C07V,C09W,C0AY,
 C08L), C0BK(C09Q,C098,C0,C09R,C0BL), C15F(C16F,C17F,C18F,C19F,C20F), C36F(C37F,
 C38F,C39F,C40F,C41F), C183(C0AK,C160,C0B3,C170,C0A4), C3(C8,C6,C08T,C5,C4),
 C9(C10,C13,C14,C0BC,C11)
;
_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
Cr1A Cr 0.78018(11) -0.01212(5) 0.24333(5) 0.1013(6) Uani 1 1 d . U . . .
Cr2A Cr 0.95101(12) 0.00949(6) 0.19330(7) 0.1313(8) Uani 0.918(4) 1 d . U P . .
Cr3A Cr 1.00622(10) 0.09056(5) 0.13365(5) 0.1013(6) Uani 0.840(4) 1 d . U P . .
Cr4A Cr 0.90804(9) 0.17789(5) 0.09368(4) 0.0903(5) Uani 0.609(4) 1 d . U P . .
Cr5A Cr 0.72970(9) 0.23079(5) 0.10898(5) 0.0992(5) Uani 0.708(4) 1 d . U P . .
Cr6A Cr 0.56588(10) 0.21255(5) 0.16690(5) 0.0916(5) Uani 0.926(4) 1 d . U P . .
Cr7A Cr 0.52862(10) 0.13626(5) 0.23841(5) 0.0920(5) Uani 1 1 d . U . . .
Cr8A Cr 0.61218(11) 0.04295(5) 0.26636(5) 0.1012(6) Uani 1 1 d . U . . .
Ni2A Ni 0.95101(12) 0.00949(6) 0.19330(7) 0.1313(8) Uani 0.082(4) 1 d . U P . .
Ni3A Ni 1.00622(10) 0.09056(5) 0.13365(5) 0.1013(6) Uani 0.160(4) 1 d . U P . .
Ni4A Ni 0.90804(9) 0.17789(5) 0.09368(4) 0.0903(5) Uani 0.391(4) 1 d . U P . .
Ni5A Ni 0.72970(9) 0.23079(5) 0.10898(5) 0.0992(5) Uani 0.292(4) 1 d . U P . .
Ni6A Ni 0.56588(10) 0.21255(5) 0.16690(5) 0.0916(5) Uani 0.074(4) 1 d . U P . .
F1A F 0.8575(3) 0.02427(16) 0.22259(17) 0.1018(17) Uani 1 1 d . U . . .
F2A F 0.9264(3) 0.05491(16) 0.15562(16) 0.0904(14) Uani 1 1 d . U . . .
F3A F 0.9275(3) 0.13418(15) 0.13673(15) 0.0884(14) Uani 1 1 d . U . . .
F4A F 0.7930(3) 0.17989(16) 0.10755(14) 0.0867(14) Uani 1 1 d . U . . .
F5A F 0.6786(3) 0.20623(16) 0.15597(14) 0.0875(14) Uani 1 1 d . U . . .
F6A F 0.5714(3) 0.15654(16) 0.18805(15) 0.0884(14) Uani 1 1 d . U . . .
F7A F 0.6213(3) 0.09841(15) 0.24681(14) 0.0860(14) Uani 1 1 d . U . . .
F8A F 0.6970(3) 0.03006(16) 0.23076(16) 0.0945(15) Uani 1 1 d . U . . .
O1A O 0.8617(5) -0.0552(2) 0.2578(2) 0.123(3) Uani 1 1 d D U . . .
O2A O 0.9784(5) -0.0382(3) 0.2311(4) 0.183(4) Uani 1 1 d D U . . .
C1A C 0.9371(6) -0.0599(3) 0.2538(4) 0.134(4) Uani 1 1 d D U . . .
C2A C 0.9814(8) -0.0951(3) 0.2782(4) 0.164(6) Uani 1 1 d D U . . .
C3A C 0.9318(9) -0.1274(4) 0.2902(6) 0.242(10) Uani 1 1 d D U . . .
H3AA H 0.882670 -0.117839 0.303002 0.363 Uiso 1 1 calc R U . . .
H3AB H 0.916608 -0.138568 0.267679 0.363 Uiso 1 1 calc R U . . .
H3AC H 0.962313 -0.148069 0.308293 0.363 Uiso 1 1 calc R U . . .
C4A C 1.0560(12) -0.1086(6) 0.2589(7) 0.333(15) Uani 1 1 d D U . . .
H4AA H 1.089063 -0.086084 0.250864 0.500 Uiso 1 1 calc R U . . .
H4AB H 1.087110 -0.129153 0.276762 0.500 Uiso 1 1 calc R U . . .
H4AC H 1.041406 -0.119653 0.236147 0.500 Uiso 1 1 calc R U . . .
C5A C 1.0119(19) -0.0796(6) 0.3122(7) 0.406(18) Uani 1 1 d D U . . .
H5AA H 1.045579 -0.057511 0.303199 0.609 Uiso 1 1 calc R U . . .
H5AB H 0.965630 -0.070226 0.327038 0.609 Uiso 1 1 calc R U . . .
H5AC H 1.044389 -0.100903 0.328527 0.609 Uiso 1 1 calc R U . . .
O3A O 0.7686(5) -0.0270(2) 0.1926(3) 0.120(2) Uani 1 1 d D U . . .
O4A O 0.8874(6) -0.0198(3) 0.1652(3) 0.151(3) Uani 1 1 d D U . . .
C6A C 0.8183(7) -0.0305(3) 0.1663(3) 0.113(3) Uani 1 1 d D U . . .
C7A C 0.7918(10) -0.0494(4) 0.1329(3) 0.173(5) Uani 1 1 d D U . . .
C8A C 0.8539(15) -0.0799(7) 0.1247(7) 0.344(14) Uani 1 1 d D U . . .
H8AA H 0.862421 -0.100221 0.147732 0.516 Uiso 1 1 calc R U . . .
H8AB H 0.835915 -0.092194 0.103392 0.516 Uiso 1 1 calc R U . . .
H8AC H 0.904910 -0.067663 0.117553 0.516 Uiso 1 1 calc R U . . .
C9A C 0.7778(17) -0.0182(6) 0.0984(5) 0.305(13) Uani 1 1 d D U . . .
H9AA H 0.736111 0.001948 0.104367 0.457 Uiso 1 1 calc R U . . .
H9AB H 0.828519 -0.005766 0.091168 0.457 Uiso 1 1 calc R U . . .
H9AC H 0.759524 -0.030298 0.077007 0.457 Uiso 1 1 calc R U . . .
C10A C 0.7125(13) -0.0672(7) 0.1412(6) 0.285(11) Uani 1 1 d D U . . .
H10D H 0.671105 -0.046695 0.146655 0.428 Uiso 1 1 calc R U . . .
H10G H 0.696042 -0.078278 0.118791 0.428 Uiso 1 1 calc R U . . .
H10H H 0.718218 -0.088474 0.163647 0.428 Uiso 1 1 calc R U . . .
O5A O 1.0441(6) -0.0068(3) 0.1646(4) 0.182(4) Uani 1 1 d D U . . .
O6A O 1.0870(5) 0.0470(3) 0.1307(2) 0.126(3) Uani 1 1 d D U . . .
C11A C 1.0896(7) 0.0104(3) 0.1398(4) 0.118(3) Uani 1 1 d D U . . .
C12A C 1.1585(8) -0.0142(4) 0.1234(4) 0.157(5) Uani 1 1 d D U . . .
C13A C 1.1255(10) -0.0370(6) 0.0964(6) 0.239(10) Uani 1 1 d D U . . .
H13H H 1.095243 -0.018769 0.076174 0.359 Uiso 1 1 calc R U . . .
H13I H 1.170103 -0.051617 0.084768 0.359 Uiso 1 1 calc R U . . .
H13J H 1.088933 -0.055762 0.110270 0.359 Uiso 1 1 calc R U . . .
C14A C 1.2053(12) -0.0381(7) 0.1553(5) 0.290(12) Uani 1 1 d D U . . .
H14H H 1.225053 -0.020575 0.171916 0.435 Uiso 1 1 calc R U . . .
H14I H 1.170491 -0.056923 0.170420 0.435 Uiso 1 1 calc R U . . .
H14J H 1.251661 -0.052778 0.144919 0.435 Uiso 1 1 calc R U . . .
C15A C 1.2176(12) 0.0133(6) 0.1018(7) 0.281(11) Uani 1 1 d D U . . .
H15D H 1.240228 0.028761 0.119607 0.421 Uiso 1 1 calc R U . . .
H15E H 1.261641 -0.002519 0.091041 0.421 Uiso 1 1 calc R U . . .
H15F H 1.189110 0.031356 0.080920 0.421 Uiso 1 1 calc R U . . .
O7A O 1.0168(5) 0.0376(3) 0.2225(3) 0.142(3) Uani 1 1 d D U . . .
O8A O 1.0448(4) 0.0934(2) 0.1854(2) 0.104(2) Uani 1 1 d D U . . .
C16A C 1.0449(6) 0.0707(3) 0.2165(3) 0.104(3) Uani 1 1 d D U . . .
C17A C 1.0830(7) 0.0815(5) 0.2518(3) 0.171(5) Uani 1 1 d D U . . .
C18A C 1.0232(8) 0.0823(6) 0.2841(4) 0.183(7) Uani 1 1 d D U . . .
H18G H 1.001078 0.056235 0.290626 0.275 Uiso 1 1 calc R U . . .
H18H H 1.050326 0.088442 0.306718 0.275 Uiso 1 1 calc R U . . .
H18I H 0.978890 0.102673 0.276209 0.275 Uiso 1 1 calc R U . . .
C19A C 1.1507(10) 0.0504(7) 0.2646(6) 0.303(12) Uani 1 1 d D U . . .
H19D H 1.128794 0.024297 0.270756 0.454 Uiso 1 1 calc R U . . .
H19G H 1.191209 0.050079 0.243905 0.454 Uiso 1 1 calc R U . . .
H19H H 1.176420 0.056569 0.287623 0.454 Uiso 1 1 calc R U . . .
C20A C 1.1153(13) 0.1208(6) 0.2426(6) 0.275(10) Uani 1 1 d D U . . .
H20D H 1.154718 0.120802 0.221366 0.412 Uiso 1 1 calc R U . . .
H20G H 1.070622 0.141053 0.234821 0.412 Uiso 1 1 calc R U . . .
H20H H 1.142058 0.126822 0.265330 0.412 Uiso 1 1 calc R U . . .
O9A O 1.0885(4) 0.1252(3) 0.1133(3) 0.136(3) Uani 1 1 d D U . . .
O10A O 1.0235(4) 0.1774(2) 0.0792(2) 0.115(2) Uani 1 1 d D U . . .
C21A C 1.0854(5) 0.1570(3) 0.0902(3) 0.101(3) Uani 1 1 d D U . . .
C22A C 1.1654(6) 0.1720(4) 0.0749(4) 0.129(4) Uani 1 1 d D U . . .
C23A C 1.2338(7) 0.1473(5) 0.0946(6) 0.255(11) Uani 1 1 d D U . . .
H23D H 1.230361 0.148215 0.122341 0.382 Uiso 1 1 calc R U . . .
H23F H 1.231790 0.119811 0.090418 0.382 Uiso 1 1 calc R U . . .
H23G H 1.285077 0.157481 0.084324 0.382 Uiso 1 1 calc R U . . .
C24A C 1.1683(8) 0.2140(4) 0.0811(5) 0.177(6) Uani 1 1 d D U . . .
H24D H 1.122453 0.230338 0.067832 0.265 Uiso 1 1 calc R U . . .
H24E H 1.164789 0.215043 0.108748 0.265 Uiso 1 1 calc R U . . .
H24F H 1.219410 0.224188 0.070684 0.265 Uiso 1 1 calc R U . . .
C25A C 1.1679(10) 0.1716(7) 0.0328(4) 0.235(9) Uani 1 1 d D U . . .
H25D H 1.121551 0.188334 0.020493 0.352 Uiso 1 1 calc R U . . .
H25F H 1.218622 0.181986 0.021945 0.352 Uiso 1 1 calc R U . . .
H25G H 1.165335 0.144316 0.028039 0.352 Uiso 1 1 calc R U . . .
O11A O 0.9725(5) 0.0862(2) 0.0823(2) 0.127(3) Uani 1 1 d D U . . .
O12A O 0.8914(4) 0.1385(2) 0.0589(2) 0.104(2) Uani 1 1 d D U . . .
C26A C 0.9265(7) 0.1057(3) 0.0563(3) 0.106(3) Uani 1 1 d D U . . .
C27A C 0.9253(8) 0.0894(3) 0.0193(3) 0.130(4) Uani 1 1 d D U . . .
C28A C 1.0090(9) 0.0889(5) 0.0017(4) 0.184(6) Uani 1 1 d D U . . .
H28D H 1.026338 0.116036 -0.003471 0.276 Uiso 1 1 calc R U . . .
H28G H 1.047147 0.072078 0.019630 0.276 Uiso 1 1 calc R U . . .
H28H H 1.008222 0.078271 -0.022496 0.276 Uiso 1 1 calc R U . . .
C29A C 0.8669(10) 0.1140(5) -0.0088(4) 0.189(7) Uani 1 1 d D U . . .
H29D H 0.881181 0.141625 -0.013365 0.283 Uiso 1 1 calc R U . . .
H29G H 0.869707 0.103609 -0.033247 0.283 Uiso 1 1 calc R U . . .
H29H H 0.811562 0.112730 0.001685 0.283 Uiso 1 1 calc R U . . .
C30A C 0.9037(13) 0.0473(4) 0.0263(5) 0.223(9) Uani 1 1 d D U . . .
H30D H 0.903385 0.037438 0.001640 0.334 Uiso 1 1 calc R U . . .
H30E H 0.943873 0.030999 0.043443 0.334 Uiso 1 1 calc R U . . .
H30F H 0.849721 0.045851 0.038233 0.334 Uiso 1 1 calc R U . . .
O13A O 0.8893(4) 0.2212(2) 0.0500(2) 0.114(2) Uani 1 1 d D U . . .
O14A O 0.7777(5) 0.2557(3) 0.0612(3) 0.152(3) Uani 1 1 d D U . . .
C31A C 0.8365(6) 0.2487(3) 0.0410(3) 0.103(3) Uani 1 1 d D U . . .
C32A C 0.8461(6) 0.2753(3) 0.0021(3) 0.116(3) Uani 1 1 d D U . . .
C33A C 0.9339(6) 0.2789(5) -0.0069(4) 0.182(7) Uani 1 1 d D U . . .
H33H H 0.958322 0.291739 0.012574 0.273 Uiso 1 1 calc R U . . .
H33I H 0.961320 0.252372 -0.006627 0.273 Uiso 1 1 calc R U . . .
H33J H 0.939876 0.294964 -0.032414 0.273 Uiso 1 1 calc R U . . .
C34A C 0.8035(8) 0.3158(3) 0.0029(4) 0.147(5) Uani 1 1 d D U . . .
H34H H 0.745708 0.313122 0.008857 0.221 Uiso 1 1 calc R U . . .
H34I H 0.827889 0.328090 0.022790 0.221 Uiso 1 1 calc R U . . .
H34J H 0.809066 0.332599 -0.022285 0.221 Uiso 1 1 calc R U . . .
C35A C 0.8052(7) 0.2557(4) -0.0268(3) 0.127(4) Uani 1 1 d D U . . .
H35H H 0.747611 0.253894 -0.019898 0.190 Uiso 1 1 calc R U . . .
H35I H 0.809852 0.271563 -0.052541 0.190 Uiso 1 1 calc R U . . .
H35J H 0.831297 0.228970 -0.026754 0.190 Uiso 1 1 calc R U . . .
O15A O 0.9287(4) 0.2162(2) 0.1267(2) 0.110(2) Uani 1 1 d D U . . .
O16A O 0.8143(5) 0.2486(2) 0.1387(3) 0.127(3) Uani 1 1 d D U . . .
C36A C 0.8899(6) 0.2434(3) 0.1390(3) 0.099(3) Uani 1 1 d D U . . .
C37A C 0.9340(6) 0.2745(3) 0.1543(4) 0.127(4) Uani 1 1 d D U . . .
C38A C 1.0168(6) 0.2586(4) 0.1680(4) 0.147(5) Uani 1 1 d D U . . .
H38D H 1.047521 0.248776 0.146964 0.220 Uiso 1 1 calc R U . . .
H38G H 1.044972 0.279837 0.176442 0.220 Uiso 1 1 calc R U . . .
H38H H 1.012432 0.236801 0.189706 0.220 Uiso 1 1 calc R U . . .
C39A C 0.9373(12) 0.3083(4) 0.1207(5) 0.240(10) Uani 1 1 d D U . . .
H39D H 0.881908 0.318047 0.112473 0.360 Uiso 1 1 calc R U . . .
H39E H 0.964810 0.329976 0.128721 0.360 Uiso 1 1 calc R U . . .
H39F H 0.967308 0.298873 0.099285 0.360 Uiso 1 1 calc R U . . .
C40A C 0.8874(9) 0.2895(5) 0.1866(5) 0.192(7) Uani 1 1 d D U . . .
H40D H 0.832846 0.299950 0.177771 0.288 Uiso 1 1 calc R U . . .
H40G H 0.883244 0.267605 0.208299 0.288 Uiso 1 1 calc R U . . .
H40H H 0.915784 0.310642 0.195035 0.288 Uiso 1 1 calc R U . . .
O17A O 0.6659(5) 0.2814(2) 0.1113(3) 0.141(3) Uani 1 1 d D U . . .
O18A O 0.5588(5) 0.2683(2) 0.1467(2) 0.116(2) Uani 1 1 d D U . . .
C41A C 0.6019(6) 0.2915(3) 0.1262(3) 0.109(3) Uani 1 1 d D U . . .
C42A C 0.5726(8) 0.3356(3) 0.1188(4) 0.150(5) Uani 1 1 d D U . . .
C43A C 0.6406(11) 0.3599(5) 0.1065(7) 0.276(12) Uani 1 1 d D U . . .
H43D H 0.666956 0.351277 0.083780 0.414 Uiso 1 1 calc R U . . .
H43E H 0.620268 0.387937 0.100054 0.414 Uiso 1 1 calc R U . . .
H43F H 0.680094 0.356901 0.127477 0.414 Uiso 1 1 calc R U . . .
C44A C 0.5125(15) 0.3402(6) 0.0860(6) 0.324(14) Uani 1 1 d D U . . .
H44D H 0.466826 0.324042 0.094032 0.486 Uiso 1 1 calc R U . . .
H44E H 0.492338 0.368223 0.079364 0.486 Uiso 1 1 calc R U . . .
H44F H 0.539459 0.331414 0.063514 0.486 Uiso 1 1 calc R U . . .
C45A C 0.5300(13) 0.3472(5) 0.1532(5) 0.244(10) Uani 1 1 d D U . . .
H45G H 0.485154 0.330216 0.160388 0.366 Uiso 1 1 calc R U . . .
H45H H 0.568181 0.343997 0.174697 0.366 Uiso 1 1 calc R U . . .
H45I H 0.508355 0.375033 0.147273 0.366 Uiso 1 1 calc R U . . .
O19A O 0.6417(4) 0.2149(3) 0.0786(2) 0.121(2) Uani 1 1 d D U . . .
O20A O 0.5377(4) 0.2013(2) 0.1170(2) 0.110(2) Uani 1 1 d D U . . .
C46A C 0.5709(6) 0.2065(4) 0.0851(3) 0.109(3) Uani 1 1 d D U . . .
C47A C 0.5184(7) 0.2095(5) 0.0500(3) 0.184(6) Uani 1 1 d D U . . .
C48A C 0.5669(10) 0.2013(8) 0.0162(4) 0.287(12) Uani 1 1 d D U . . .
H48D H 0.609814 0.219744 0.011374 0.430 Uiso 1 1 calc R U . . .
H48E H 0.591547 0.173895 0.021231 0.430 Uiso 1 1 calc R U . . .
H48F H 0.531688 0.204701 -0.006401 0.430 Uiso 1 1 calc R U . . .
C49A C 0.4777(14) 0.2509(6) 0.0428(6) 0.334(13) Uani 1 1 d D U . . .
H49D H 0.518901 0.270102 0.036555 0.501 Uiso 1 1 calc R U . . .
H49E H 0.440036 0.253450 0.021114 0.501 Uiso 1 1 calc R U . . .
H49F H 0.447526 0.256129 0.065914 0.501 Uiso 1 1 calc R U . . .
C50A C 0.4527(11) 0.1829(8) 0.0590(5) 0.292(12) Uani 1 1 d D U . . .
H50G H 0.422317 0.189482 0.081627 0.437 Uiso 1 1 calc R U . . .
H50H H 0.416098 0.186074 0.036937 0.437 Uiso 1 1 calc R U . . .
H50I H 0.475957 0.155267 0.064568 0.437 Uiso 1 1 calc R U . . .
O21A O 0.4494(4) 0.2184(3) 0.1796(2) 0.120(3) Uani 1 1 d D U . . .
O22A O 0.4345(4) 0.1737(2) 0.2323(2) 0.115(2) Uani 1 1 d D U . . .
C51A C 0.4093(5) 0.2020(3) 0.2067(3) 0.108(3) Uani 1 1 d D U . . .
C52A C 0.3250(6) 0.2202(4) 0.2130(4) 0.134(4) Uani 1 1 d D U . . .
C53A C 0.3278(10) 0.2592(5) 0.2238(7) 0.247(10) Uani 1 1 d D U . . .
H53D H 0.357359 0.256689 0.248137 0.371 Uiso 1 1 calc R U . . .
H53E H 0.355647 0.276487 0.203561 0.371 Uiso 1 1 calc R U . . .
H53F H 0.272325 0.270669 0.227096 0.371 Uiso 1 1 calc R U . . .
C54A C 0.2811(10) 0.2229(9) 0.1767(5) 0.343(14) Uani 1 1 d D U . . .
H54D H 0.279909 0.196280 0.169930 0.515 Uiso 1 1 calc R U . . .
H54E H 0.225362 0.234196 0.179708 0.515 Uiso 1 1 calc R U . . .
H54F H 0.308684 0.240014 0.156173 0.515 Uiso 1 1 calc R U . . .
C55A C 0.2797(9) 0.1952(6) 0.2439(7) 0.295(13) Uani 1 1 d D U . . .
H55G H 0.276905 0.168632 0.237233 0.443 Uiso 1 1 calc R U . . .
H55H H 0.307869 0.193069 0.268486 0.443 Uiso 1 1 calc R U . . .
H55I H 0.224527 0.207555 0.246089 0.443 Uiso 1 1 calc R U . . .
O23A O 0.5925(5) 0.2261(2) 0.21736(19) 0.103(2) Uani 1 1 d D U . . .
O24A O 0.5870(4) 0.1730(2) 0.26172(18) 0.0940(19) Uani 1 1 d D U . . .
C56A C 0.5992(6) 0.2087(3) 0.2512(2) 0.085(2) Uani 1 1 d D U . . .
C57A C 0.6227(5) 0.2337(3) 0.2809(2) 0.089(2) Uani 1 1 d D U . . .
C58A C 0.6315(7) 0.2082(3) 0.3193(3) 0.113(4) Uani 1 1 d D U . . .
H58D H 0.675477 0.187375 0.318288 0.169 Uiso 1 1 calc R U . . .
H58E H 0.644306 0.224434 0.338554 0.169 Uiso 1 1 calc R U . . .
H58F H 0.580525 0.195906 0.326419 0.169 Uiso 1 1 calc R U . . .
C59A C 0.7021(6) 0.2513(3) 0.2673(3) 0.111(4) Uani 1 1 d D U . . .
H59D H 0.694175 0.267910 0.241912 0.166 Uiso 1 1 calc R U . . .
H59E H 0.719177 0.267473 0.285751 0.166 Uiso 1 1 calc R U . . .
H59F H 0.744012 0.229711 0.265374 0.166 Uiso 1 1 calc R U . . .
C60A C 0.5553(6) 0.2663(3) 0.2811(3) 0.098(3) Uani 1 1 d D U . . .
H60G H 0.550935 0.282678 0.255466 0.147 Uiso 1 1 calc R U . . .
H60H H 0.503791 0.254482 0.287973 0.147 Uiso 1 1 calc R U . . .
H60I H 0.567572 0.283009 0.300108 0.147 Uiso 1 1 calc R U . . .
O25A O 0.4834(5) 0.1171(2) 0.2890(2) 0.122(2) Uani 1 1 d D U . . .
O26A O 0.5275(6) 0.0543(3) 0.3024(3) 0.134(3) Uani 1 1 d D U . . .
C61A C 0.4878(7) 0.0839(3) 0.3101(3) 0.115(3) Uani 1 1 d D U . . .
C62A C 0.4344(9) 0.0807(4) 0.3462(4) 0.163(5) Uani 1 1 d D U . . .
C63A C 0.3557(10) 0.1037(7) 0.3385(5) 0.283(12) Uani 1 1 d D U . . .
H63D H 0.326314 0.092997 0.319102 0.424 Uiso 1 1 calc R U . . .
H63E H 0.323601 0.101827 0.362429 0.424 Uiso 1 1 calc R U . . .
H63F H 0.364761 0.131594 0.329007 0.424 Uiso 1 1 calc R U . . .
C64A C 0.4781(12) 0.0973(6) 0.3758(4) 0.240(9) Uani 1 1 d D U . . .
H64D H 0.530776 0.082165 0.381144 0.361 Uiso 1 1 calc R U . . .
H64E H 0.486810 0.125226 0.366126 0.361 Uiso 1 1 calc R U . . .
H64F H 0.445650 0.095459 0.399549 0.361 Uiso 1 1 calc R U . . .
C65A C 0.4227(15) 0.0379(4) 0.3608(6) 0.292(12) Uani 1 1 d D U . . .
H65G H 0.475825 0.023085 0.365671 0.437 Uiso 1 1 calc R U . . .
H65H H 0.390925 0.035612 0.384745 0.437 Uiso 1 1 calc R U . . .
H65I H 0.393729 0.026861 0.341390 0.437 Uiso 1 1 calc R U . . .
O27A O 0.4669(4) 0.0996(2) 0.2164(2) 0.110(2) Uani 1 1 d D U . . .
O28A O 0.5315(5) 0.0398(2) 0.2275(3) 0.114(2) Uani 1 1 d D U . . .
C66A C 0.4755(6) 0.0635(3) 0.2130(4) 0.113(3) Uani 1 1 d D U . . .
C67A C 0.4048(7) 0.0438(4) 0.2000(4) 0.162(5) Uani 1 1 d D U . . .
C68A C 0.3522(11) 0.0733(4) 0.1756(6) 0.263(11) Uani 1 1 d D U . . .
H68D H 0.334205 0.094841 0.189756 0.394 Uiso 1 1 calc R U . . .
H68E H 0.382050 0.084075 0.152374 0.394 Uiso 1 1 calc R U . . .
H68F H 0.304707 0.060809 0.168233 0.394 Uiso 1 1 calc R U . . .
C69A C 0.4335(10) 0.0103(4) 0.1792(6) 0.205(8) Uani 1 1 d D U . . .
H69D H 0.468866 -0.009222 0.196156 0.307 Uiso 1 1 calc R U . . .
H69E H 0.386524 -0.002570 0.171824 0.307 Uiso 1 1 calc R U . . .
H69F H 0.463867 0.020696 0.155965 0.307 Uiso 1 1 calc R U . . .
C70A C 0.3604(12) 0.0252(7) 0.2353(6) 0.279(11) Uani 1 1 d D U . . .
H70G H 0.397442 0.005483 0.251194 0.418 Uiso 1 1 calc R U . . .
H70H H 0.340756 0.045816 0.250307 0.418 Uiso 1 1 calc R U . . .
H70I H 0.314190 0.012102 0.227565 0.418 Uiso 1 1 calc R U . . .
O29A O 0.6004(5) -0.0130(2) 0.2865(3) 0.142(3) Uani 1 1 d D U . . .
O30A O 0.7008(5) -0.0486(2) 0.2631(3) 0.132(3) Uani 1 1 d D U . . .
C71A C 0.6380(7) -0.0449(3) 0.2822(4) 0.123(4) Uani 1 1 d D U . . .
C72A C 0.6028(8) -0.0830(3) 0.3013(4) 0.153(5) Uani 1 1 d D U . . .
C73A C 0.5312(13) -0.0742(5) 0.3242(7) 0.305(14) Uani 1 1 d D U . . .
H73D H 0.490395 -0.057687 0.307547 0.457 Uiso 1 1 calc R U . . .
H73E H 0.508557 -0.099145 0.335760 0.457 Uiso 1 1 calc R U . . .
H73F H 0.546479 -0.059992 0.344612 0.457 Uiso 1 1 calc R U . . .
C74A C 0.6673(12) -0.1080(6) 0.3245(8) 0.350(15) Uani 1 1 d D U . . .
H74D H 0.713926 -0.113101 0.307869 0.525 Uiso 1 1 calc R U . . .
H74E H 0.684259 -0.094199 0.344940 0.525 Uiso 1 1 calc R U . . .
H74F H 0.646338 -0.133352 0.336089 0.525 Uiso 1 1 calc R U . . .
C75A C 0.5834(14) -0.1045(6) 0.2698(6) 0.270(11) Uani 1 1 d D U . . .
H75G H 0.632905 -0.109863 0.255124 0.406 Uiso 1 1 calc R U . . .
H75H H 0.561155 -0.129697 0.280796 0.406 Uiso 1 1 calc R U . . .
H75I H 0.543156 -0.088175 0.252663 0.406 Uiso 1 1 calc R U . . .
O31A O 0.6930(5) 0.0452(2) 0.3065(2) 0.120(2) Uani 1 1 d D U . . .
O32A O 0.7934(5) 0.0012(3) 0.2949(2) 0.117(2) Uani 1 1 d D U . . .
C76A C 0.7558(7) 0.0228(3) 0.3155(3) 0.105(3) Uani 1 1 d D U . . .
C77A C 0.7896(7) 0.0209(3) 0.3558(3) 0.123(4) Uani 1 1 d D U . . .
C78A C 0.7424(8) 0.0504(4) 0.3767(4) 0.149(5) Uani 1 1 d D U . . .
H78D H 0.684927 0.044862 0.378045 0.223 Uiso 1 1 calc R U . . .
H78E H 0.763689 0.048073 0.402864 0.223 Uiso 1 1 calc R U . . .
H78F H 0.747718 0.077354 0.362786 0.223 Uiso 1 1 calc R U . . .
C79A C 0.7806(10) -0.0206(4) 0.3768(4) 0.170(6) Uani 1 1 d D U . . .
H79G H 0.722996 -0.025860 0.378002 0.255 Uiso 1 1 calc R U . . .
H79H H 0.811045 -0.039756 0.362981 0.255 Uiso 1 1 calc R U . . .
H79I H 0.801839 -0.023274 0.402996 0.255 Uiso 1 1 calc R U . . .
C80A C 0.8770(7) 0.0293(4) 0.3537(4) 0.138(4) Uani 1 1 d D U . . .
H80G H 0.907759 0.010093 0.340121 0.207 Uiso 1 1 calc R U . . .
H80H H 0.882349 0.056280 0.339834 0.207 Uiso 1 1 calc R U . . .
H80I H 0.898321 0.026999 0.379912 0.207 Uiso 1 1 calc R U . . .
Cr1C Cr 0.37620(11) 0.31864(5) 0.86730(5) 0.1025(6) Uani 1 1 d . U . . .
Cr2C Cr 0.43535(11) 0.41023(5) 0.83017(6) 0.1061(6) Uani 0.923(4) 1 d . U P . .
Cr3C Cr 0.33614(10) 0.49281(5) 0.78024(5) 0.1006(6) Uani 0.800(4) 1 d . U P . .
Cr4C Cr 0.16834(11) 0.51502(5) 0.72460(6) 0.1148(7) Uani 0.931(4) 1 d . U P . .
Cr5C Cr 0.00590(11) 0.46582(6) 0.70803(6) 0.1145(6) Uani 0.791(4) 1 d . U P . .
Cr6C Cr -0.02917(10) 0.36880(6) 0.72941(5) 0.1019(6) Uani 0.984(4) 1 d . U P .
.
Cr7C Cr 0.04575(9) 0.29231(5) 0.79569(5) 0.1013(5) Uani 0.570(4) 1 d . U P . .
Cr8C Cr 0.20459(12) 0.27314(5) 0.85738(5) 0.1011(6) Uani 1 1 d . U . . .
Ni2C Ni 0.43535(11) 0.41023(5) 0.83017(6) 0.1061(6) Uani 0.077(4) 1 d . U P . .
Ni3C Ni 0.33614(10) 0.49281(5) 0.78024(5) 0.1006(6) Uani 0.200(4) 1 d . U P . .
Ni4C Ni 0.16834(11) 0.51502(5) 0.72460(6) 0.1148(7) Uani 0.069(4) 1 d . U P . .
Ni5C Ni 0.00590(11) 0.46582(6) 0.70803(6) 0.1145(6) Uani 0.209(4) 1 d . U P . .
Ni6C Ni -0.02917(10) 0.36880(6) 0.72941(5) 0.1019(6) Uani 0.016(4) 1 d . U P .
.
Ni7C Ni 0.04575(9) 0.29231(5) 0.79569(5) 0.1013(5) Uani 0.430(4) 1 d . U P . .
F1C F 0.3537(3) 0.37434(16) 0.85000(16) 0.0979(16) Uani 1 1 d . U . . .
F2C F 0.3606(3) 0.43572(15) 0.79064(16) 0.0956(16) Uani 1 1 d . U . . .
F3C F 0.2247(3) 0.48530(16) 0.76955(17) 0.0978(16) Uani 1 1 d . U . . .
F4C F 0.1175(3) 0.46757(15) 0.71866(17) 0.0965(16) Uani 1 1 d . U . . .
F5C F 0.0093(3) 0.41709(17) 0.74318(17) 0.1020(16) Uani 1 1 d . U . . .
F6C F 0.0600(3) 0.33970(16) 0.75823(16) 0.0945(15) Uani 1 1 d . U . . .
F7C F 0.1256(3) 0.30965(16) 0.82849(16) 0.0983(16) Uani 1 1 d . U . . .
F8C F 0.2867(3) 0.30850(16) 0.83837(16) 0.1006(16) Uani 1 1 d . U . . .
O1C O 0.4655(5) 0.3285(2) 0.8989(2) 0.120(3) Uani 1 1 d D U . . .
O2C O 0.5090(5) 0.3856(2) 0.8708(3) 0.129(3) Uani 1 1 d D U . . .
C1C C 0.5079(6) 0.3569(3) 0.8975(3) 0.106(3) Uani 1 1 d D U . . .
C2C C 0.5695(7) 0.3530(4) 0.9299(3) 0.143(4) Uani 1 1 d D U . . .
C3C C 0.6155(13) 0.3139(5) 0.9328(7) 0.299(12) Uani 1 1 d D U . . .
H3CA H 0.643517 0.311832 0.908264 0.448 Uiso 1 1 calc R U . . .
H3CB H 0.655636 0.310976 0.953462 0.448 Uiso 1 1 calc R U . . .
H3CC H 0.578077 0.292800 0.938537 0.448 Uiso 1 1 calc R U . . .
C4C C 0.6301(8) 0.3837(5) 0.9211(4) 0.174(6) Uani 1 1 d D U . . .
H4CA H 0.601966 0.410340 0.918879 0.261 Uiso 1 1 calc R U . . .
H4CB H 0.670045 0.380048 0.941876 0.261 Uiso 1 1 calc R U . . .
H4CC H 0.657901 0.380897 0.896681 0.261 Uiso 1 1 calc R U . . .
C5C C 0.5247(10) 0.3593(7) 0.9655(4) 0.247(10) Uani 1 1 d D U . . .
H5CA H 0.495655 0.385801 0.961417 0.371 Uiso 1 1 calc R U . . .
H5CB H 0.485527 0.339085 0.971825 0.371 Uiso 1 1 calc R U . . .
H5CC H 0.563085 0.357260 0.986750 0.371 Uiso 1 1 calc R U . . .
O3C O 0.4473(5) 0.3144(2) 0.8235(2) 0.120(2) Uani 1 1 d D U . . .
O4C O 0.4795(4) 0.3736(2) 0.7963(2) 0.108(2) Uani 1 1 d D U . . .
C6C C 0.4842(6) 0.3372(3) 0.7986(3) 0.103(3) Uani 1 1 d D U . . .
C7C C 0.5347(7) 0.3161(4) 0.7704(4) 0.146(4) Uani 1 1 d D U . . .
C8C C 0.5997(9) 0.2892(5) 0.7928(6) 0.235(9) Uani 1 1 d D U . . .
H8CA H 0.574368 0.269599 0.812026 0.353 Uiso 1 1 calc R U . . .
H8CB H 0.633356 0.275335 0.775193 0.353 Uiso 1 1 calc R U . . .
H8CC H 0.633679 0.304955 0.805960 0.353 Uiso 1 1 calc R U . . .
C9C C 0.5736(10) 0.3455(5) 0.7416(4) 0.192(7) Uani 1 1 d D U . . .
H9CA H 0.531556 0.363211 0.726793 0.288 Uiso 1 1 calc R U . . .
H9CB H 0.607653 0.361176 0.754783 0.288 Uiso 1 1 calc R U . . .
H9CC H 0.607330 0.331557 0.724016 0.288 Uiso 1 1 calc R U . . .
C10C C 0.4816(10) 0.2914(6) 0.7512(5) 0.212(9) Uani 1 1 d D U . . .
H10A H 0.456581 0.272277 0.770878 0.318 Uiso 1 1 calc R U . . .
H10B H 0.438962 0.308844 0.736528 0.318 Uiso 1 1 calc R U . . .
H10C H 0.514656 0.277161 0.733689 0.318 Uiso 1 1 calc R U . . .
O5C O 0.5184(4) 0.4463(2) 0.8112(3) 0.129(3) Uani 1 1 d D U . . .
O6C O 0.4470(5) 0.5026(2) 0.7902(3) 0.125(3) Uani 1 1 d D U . . .
C11C C 0.5110(6) 0.4830(3) 0.7997(4) 0.127(4) Uani 1 1 d D U . . .
C12C C 0.5868(6) 0.5053(4) 0.7952(5) 0.163(5) Uani 1 1 d D U . . .
C13C C 0.5981(10) 0.5217(6) 0.7537(5) 0.230(8) Uani 1 1 d D U . . .
H13E H 0.548739 0.537763 0.743925 0.345 Uiso 1 1 calc R U . . .
H13F H 0.644207 0.538309 0.750723 0.345 Uiso 1 1 calc R U . . .
H13G H 0.608715 0.499772 0.739040 0.345 Uiso 1 1 calc R U . . .
C14C C 0.6584(8) 0.4805(5) 0.8123(7) 0.263(12) Uani 1 1 d D U . . .
H14E H 0.647404 0.470604 0.839565 0.395 Uiso 1 1 calc R U . . .
H14F H 0.669943 0.458014 0.798567 0.395 Uiso 1 1 calc R U . . .
H14G H 0.705435 0.496551 0.810250 0.395 Uiso 1 1 calc R U . . .
C15C C 0.5754(10) 0.5420(5) 0.8138(7) 0.242(9) Uani 1 1 d D U . . .
H15A H 0.527900 0.558650 0.802566 0.363 Uiso 1 1 calc R U . . .
H15B H 0.566916 0.534218 0.841575 0.363 Uiso 1 1 calc R U . . .
H15C H 0.623843 0.556928 0.809234 0.363 Uiso 1 1 calc R U . . .
O7C O 0.3941(5) 0.4449(2) 0.8645(2) 0.123(2) Uani 1 1 d D U . . .
O8C O 0.3064(5) 0.4926(2) 0.8339(2) 0.119(2) Uani 1 1 d D U . . .
C16C C 0.3421(7) 0.4752(3) 0.8636(3) 0.118(3) Uani 1 1 d D U . . .
C17C C 0.3328(9) 0.4941(4) 0.8996(3) 0.153(5) Uani 1 1 d D U . . .
C18C C 0.3197(15) 0.4639(5) 0.9331(4) 0.261(11) Uani 1 1 d D U . . .
H18D H 0.363363 0.442574 0.934535 0.391 Uiso 1 1 calc R U . . .
H18E H 0.319724 0.475906 0.956587 0.391 Uiso 1 1 calc R U . . .
H18F H 0.267295 0.452977 0.930780 0.391 Uiso 1 1 calc R U . . .
C19C C 0.4108(10) 0.5125(6) 0.9066(6) 0.238(9) Uani 1 1 d D U . . .
H19A H 0.421735 0.533047 0.884606 0.356 Uiso 1 1 calc R U . . .
H19B H 0.405028 0.524395 0.930107 0.356 Uiso 1 1 calc R U . . .
H19C H 0.455932 0.491816 0.909617 0.356 Uiso 1 1 calc R U . . .
C20C C 0.2676(11) 0.5271(5) 0.8965(5) 0.227(9) Uani 1 1 d D U . . .
H20A H 0.277738 0.547018 0.873804 0.340 Uiso 1 1 calc R U . . .
H20B H 0.214833 0.516589 0.893923 0.340 Uiso 1 1 calc R U . . .
H20C H 0.267262 0.539518 0.919730 0.340 Uiso 1 1 calc R U . . .
O9C O 0.3125(5) 0.5505(2) 0.7719(2) 0.116(2) Uani 1 1 d D U . . .
O10C O 0.2155(6) 0.5647(2) 0.7288(3) 0.153(3) Uani 1 1 d D U . . .
C21C C 0.2625(7) 0.5743(3) 0.7519(4) 0.117(4) Uani 1 1 d D U . . .
C22C C 0.2679(7) 0.6182(3) 0.7526(4) 0.120(3) Uani 1 1 d D U . . .
C23C C 0.2638(13) 0.6233(5) 0.7936(4) 0.221(9) Uani 1 1 d D U . . .
H23A H 0.211481 0.615318 0.804635 0.331 Uiso 1 1 calc R U . . .
H23B H 0.308037 0.606637 0.807791 0.331 Uiso 1 1 calc R U . . .
H23C H 0.269153 0.651218 0.795412 0.331 Uiso 1 1 calc R U . . .
C24C C 0.1991(7) 0.6425(3) 0.7305(5) 0.165(6) Uani 1 1 d D U . . .
H24A H 0.202555 0.638908 0.703474 0.248 Uiso 1 1 calc R U . . .
H24B H 0.147246 0.633951 0.741600 0.248 Uiso 1 1 calc R U . . .
H24C H 0.202714 0.670695 0.732130 0.248 Uiso 1 1 calc R U . . .
C25C C 0.3465(8) 0.6299(4) 0.7344(5) 0.177(7) Uani 1 1 d D U . . .
H25A H 0.347241 0.626181 0.707356 0.266 Uiso 1 1 calc R U . . .
H25B H 0.352607 0.657916 0.735754 0.266 Uiso 1 1 calc R U . . .
H25C H 0.391491 0.613335 0.748133 0.266 Uiso 1 1 calc R U . . .
O11C O 0.3690(4) 0.4938(2) 0.7261(2) 0.115(2) Uani 1 1 d D U . . .
O12C O 0.2587(5) 0.5018(3) 0.6912(2) 0.128(3) Uani 1 1 d D U . . .
C26C C 0.3337(6) 0.4982(3) 0.6943(3) 0.109(3) Uani 1 1 d D U . . .
C27C C 0.3851(7) 0.5034(3) 0.6578(3) 0.138(4) Uani 1 1 d D U . . .
C28C C 0.3917(12) 0.5473(3) 0.6453(5) 0.218(8) Uani 1 1 d D U . . .
H28A H 0.417088 0.558196 0.665794 0.327 Uiso 1 1 calc R U . . .
H28B H 0.424902 0.551655 0.621801 0.327 Uiso 1 1 calc R U . . .
H28C H 0.337252 0.560599 0.640123 0.327 Uiso 1 1 calc R U . . .
C29C C 0.3462(10) 0.4867(5) 0.6265(4) 0.192(7) Uani 1 1 d D U . . .
H29A H 0.291269 0.499579 0.621718 0.288 Uiso 1 1 calc R U . . .
H29B H 0.378723 0.491655 0.602789 0.288 Uiso 1 1 calc R U . . .
H29C H 0.343084 0.458021 0.634375 0.288 Uiso 1 1 calc R U . . .
C30C C 0.4694(7) 0.4840(4) 0.6655(4) 0.152(5) Uani 1 1 d D U . . .
H30A H 0.494277 0.495113 0.685998 0.228 Uiso 1 1 calc R U . . .
H30B H 0.466695 0.455285 0.673498 0.228 Uiso 1 1 calc R U . . .
H30C H 0.502334 0.488919 0.641911 0.228 Uiso 1 1 calc R U . . .
O13C O 0.1164(6) 0.5438(2) 0.6777(3) 0.158(3) Uani 1 1 d D U . . .
O14C O 0.0025(5) 0.5152(2) 0.6733(3) 0.137(3) Uani 1 1 d D U . . .
C31C C 0.0526(8) 0.5394(4) 0.6609(4) 0.159(5) Uani 1 1 d D U . . .
C32C C 0.0236(9) 0.5697(4) 0.6269(4) 0.206(7) Uani 1 1 d D U . . .
C33C C 0.0823(12) 0.5981(6) 0.6137(6) 0.271(11) Uani 1 1 d D U . . .
H33E H 0.100068 0.609740 0.635487 0.406 Uiso 1 1 calc R U . . .
H33F H 0.129203 0.584708 0.602399 0.406 Uiso 1 1 calc R U . . .
H33G H 0.057345 0.619219 0.594141 0.406 Uiso 1 1 calc R U . . .
C34C C -0.0503(12) 0.5942(6) 0.6404(7) 0.300(11) Uani 1 1 d D U . . .
H34E H -0.092799 0.576443 0.649866 0.449 Uiso 1 1 calc R U . . .
H34F H -0.034078 0.607666 0.661241 0.449 Uiso 1 1 calc R U . . .
H34G H -0.071324 0.613981 0.618764 0.449 Uiso 1 1 calc R U . . .
C35C C -0.0092(16) 0.5495(5) 0.5967(5) 0.283(12) Uani 1 1 d D U . . .
H35E H -0.048329 0.530873 0.608501 0.425 Uiso 1 1 calc R U . . .
H35F H -0.036361 0.569384 0.576809 0.425 Uiso 1 1 calc R U . . .
H35G H 0.035496 0.534873 0.585067 0.425 Uiso 1 1 calc R U . . .
O15C O 0.0795(5) 0.5308(3) 0.7556(3) 0.146(3) Uani 1 1 d D U . . .
O16C O -0.0263(5) 0.4947(3) 0.7500(3) 0.133(3) Uani 1 1 d D U . . .
C36C C 0.0076(8) 0.5212(4) 0.7628(5) 0.167(5) Uani 1 1 d D U . . .
C37C C -0.0447(9) 0.5486(5) 0.7847(6) 0.229(8) Uani 1 1 d D U . . .
C38C C 0.0015(11) 0.5686(7) 0.8105(6) 0.261(11) Uani 1 1 d D U . . .
H38A H 0.042828 0.583620 0.795432 0.391 Uiso 1 1 calc R U . . .
H38B H -0.035706 0.586871 0.822465 0.391 Uiso 1 1 calc R U . . .
H38C H 0.027889 0.548656 0.830563 0.391 Uiso 1 1 calc R U . . .
C39C C -0.0872(17) 0.5792(7) 0.7542(7) 0.380(16) Uani 1 1 d D U . . .
H39A H -0.117676 0.565732 0.737260 0.571 Uiso 1 1 calc R U . . .
H39B H -0.124672 0.596997 0.766581 0.571 Uiso 1 1 calc R U . . .
H39C H -0.046783 0.594688 0.738998 0.571 Uiso 1 1 calc R U . . .
C40C C -0.1081(15) 0.5256(8) 0.8066(9) 0.387(17) Uani 1 1 d D U . . .
H40A H -0.137909 0.512603 0.788974 0.580 Uiso 1 1 calc R U . . .
H40B H -0.082356 0.505342 0.826690 0.580 Uiso 1 1 calc R U . . .
H40C H -0.145952 0.543558 0.818592 0.580 Uiso 1 1 calc R U . . .
O17C O -0.1080(5) 0.4633(2) 0.6971(3) 0.134(3) Uani 1 1 d D U . . .
O18C O -0.1194(4) 0.3989(2) 0.6991(2) 0.115(2) Uani 1 1 d D U . . .
C41C C -0.1450(6) 0.4347(3) 0.6918(4) 0.120(4) Uani 1 1 d D U . . .
C42C C -0.2283(6) 0.4436(4) 0.6736(4) 0.154(5) Uani 1 1 d D U . . .
C43C C -0.2535(9) 0.4870(4) 0.6655(5) 0.182(6) Uani 1 1 d D U . . .
H43A H -0.213587 0.500695 0.648303 0.273 Uiso 1 1 calc R U . . .
H43B H -0.306911 0.491099 0.653082 0.273 Uiso 1 1 calc R U . . .
H43C H -0.256714 0.497583 0.689740 0.273 Uiso 1 1 calc R U . . .
C44C C -0.2204(10) 0.4288(6) 0.6358(5) 0.236(9) Uani 1 1 d D U . . .
H44A H -0.203857 0.400225 0.640377 0.354 Uiso 1 1 calc R U . . .
H44B H -0.272874 0.433332 0.622489 0.354 Uiso 1 1 calc R U . . .
H44C H -0.179461 0.443004 0.619694 0.354 Uiso 1 1 calc R U . . .
C45C C -0.2885(8) 0.4221(5) 0.6997(5) 0.237(10) Uani 1 1 d D U . . .
H45D H -0.271159 0.393630 0.704810 0.356 Uiso 1 1 calc R U . . .
H45E H -0.291796 0.432475 0.724125 0.356 Uiso 1 1 calc R U . . .
H45F H -0.341993 0.425992 0.687467 0.356 Uiso 1 1 calc R U . . .
O19C O 0.0374(5) 0.4393(2) 0.6646(2) 0.110(2) Uani 1 1 d D U . . .
O20C O 0.0383(4) 0.3747(2) 0.6831(2) 0.108(2) Uani 1 1 d D U . . .
C46C C 0.0518(6) 0.4041(3) 0.6589(3) 0.100(3) Uani 1 1 d D U . . .
C47C C 0.0869(6) 0.3987(3) 0.6194(3) 0.122(3) Uani 1 1 d D U . . .
C48C C 0.1641(8) 0.4181(5) 0.6127(4) 0.177(6) Uani 1 1 d D U . . .
H48A H 0.154483 0.446270 0.615006 0.266 Uiso 1 1 calc R U . . .
H48B H 0.204027 0.405140 0.631990 0.266 Uiso 1 1 calc R U . . .
H48C H 0.184756 0.415745 0.586845 0.266 Uiso 1 1 calc R U . . .
C49C C 0.0254(9) 0.4189(5) 0.5899(4) 0.170(6) Uani 1 1 d D U . . .
H49A H -0.025787 0.406159 0.594225 0.256 Uiso 1 1 calc R U . . .
H49B H 0.016051 0.447069 0.592394 0.256 Uiso 1 1 calc R U . . .
H49C H 0.046010 0.416780 0.563951 0.256 Uiso 1 1 calc R U . . .
C50C C 0.1001(8) 0.3559(3) 0.6161(4) 0.133(4) Uani 1 1 d D U . . .
H50D H 0.048633 0.343426 0.620533 0.199 Uiso 1 1 calc R U . . .
H50E H 0.120631 0.353355 0.590190 0.199 Uiso 1 1 calc R U . . .
H50F H 0.139902 0.342749 0.635335 0.199 Uiso 1 1 calc R U . . .
O21C O -0.0674(5) 0.3222(3) 0.7147(3) 0.129(3) Uani 1 1 d D U . . .
O22C O -0.0345(5) 0.2742(2) 0.7634(3) 0.118(2) Uani 1 1 d D U . . .
C51C C -0.0679(6) 0.2876(3) 0.7320(3) 0.108(3) Uani 1 1 d D U . . .
C52C C -0.1149(8) 0.2591(4) 0.7138(4) 0.148(4) Uani 1 1 d D U . . .
C53C C -0.1839(11) 0.2820(6) 0.6930(8) 0.328(14) Uani 1 1 d D U . . .
H53A H -0.163910 0.303051 0.673549 0.491 Uiso 1 1 calc R U . . .
H53B H -0.214008 0.264281 0.680215 0.491 Uiso 1 1 calc R U . . .
H53C H -0.219834 0.293844 0.711163 0.491 Uiso 1 1 calc R U . . .
C54C C -0.0594(12) 0.2403(7) 0.6872(7) 0.274(11) Uani 1 1 d D U . . .
H54A H -0.013843 0.225256 0.701883 0.411 Uiso 1 1 calc R U . . .
H54B H -0.088994 0.222337 0.674660 0.411 Uiso 1 1 calc R U . . .
H54C H -0.038579 0.261000 0.667641 0.411 Uiso 1 1 calc R U . . .
C55C C -0.1432(16) 0.2269(6) 0.7435(6) 0.315(13) Uani 1 1 d D U . . .
H55D H -0.096159 0.212005 0.757075 0.472 Uiso 1 1 calc R U . . .
H55E H -0.178904 0.238490 0.761945 0.472 Uiso 1 1 calc R U . . .
H55F H -0.173078 0.208927 0.730997 0.472 Uiso 1 1 calc R U . . .
O23C O -0.0996(4) 0.3640(2) 0.7748(2) 0.116(2) Uani 1 1 d D U . . .
O24C O -0.0393(5) 0.3223(2) 0.8218(2) 0.120(2) Uani 1 1 d D U . . .
C56C C -0.0939(6) 0.3481(4) 0.8086(3) 0.116(4) Uani 1 1 d D U . . .
C57C C -0.1599(7) 0.3600(5) 0.8354(3) 0.157(5) Uani 1 1 d D U . . .
C58C C -0.1504(8) 0.3422(5) 0.8764(3) 0.175(7) Uani 1 1 d D U . . .
H58A H -0.094912 0.344761 0.884601 0.262 Uiso 1 1 calc R U . . .
H58B H -0.189209 0.355999 0.892024 0.262 Uiso 1 1 calc R U . . .
H58C H -0.160648 0.313996 0.879785 0.262 Uiso 1 1 calc R U . . .
C59C C -0.1577(12) 0.4054(4) 0.8335(5) 0.224(8) Uani 1 1 d D U . . .
H59A H -0.105671 0.411065 0.843573 0.335 Uiso 1 1 calc R U . . .
H59B H -0.163572 0.418663 0.806653 0.335 Uiso 1 1 calc R U . . .
H59C H -0.202273 0.415195 0.849055 0.335 Uiso 1 1 calc R U . . .
C60C C -0.2411(7) 0.3581(6) 0.8193(4) 0.207(8) Uani 1 1 d D U . . .
H60D H -0.241908 0.370577 0.792106 0.310 Uiso 1 1 calc R U . . .
H60E H -0.253360 0.330280 0.821443 0.310 Uiso 1 1 calc R U . . .
H60F H -0.281920 0.372283 0.833681 0.310 Uiso 1 1 calc R U . . .
O25C O 0.0291(5) 0.2448(2) 0.8330(2) 0.123(3) Uani 1 1 d D U . . .
O26C O 0.1224(6) 0.2374(2) 0.8783(2) 0.128(3) Uani 1 1 d D U . . .
C61C C 0.0594(7) 0.2292(3) 0.8644(3) 0.117(4) Uani 1 1 d D U . . .
C62C C 0.0154(8) 0.1948(4) 0.8869(4) 0.153(5) Uani 1 1 d D U . . .
C63C C -0.0060(11) 0.1681(4) 0.8600(4) 0.184(6) Uani 1 1 d D U . . .
H63A H -0.041368 0.183018 0.839724 0.275 Uiso 1 1 calc R U . . .
H63B H 0.043730 0.157491 0.848395 0.275 Uiso 1 1 calc R U . . .
H63C H -0.034380 0.146033 0.874279 0.275 Uiso 1 1 calc R U . . .
C64C C -0.0618(12) 0.2128(6) 0.9011(6) 0.313(14) Uani 1 1 d D U . . .
H64A H -0.093395 0.227252 0.879124 0.469 Uiso 1 1 calc R U . . .
H64B H -0.093188 0.191760 0.915075 0.469 Uiso 1 1 calc R U . . .
H64C H -0.049622 0.231209 0.918388 0.469 Uiso 1 1 calc R U . . .
C65C C 0.0687(12) 0.1720(6) 0.9173(5) 0.257(10) Uani 1 1 d D U . . .
H65D H 0.083009 0.189561 0.935164 0.386 Uiso 1 1 calc R U . . .
H65E H 0.040161 0.150003 0.931498 0.386 Uiso 1 1 calc R U . . .
H65F H 0.118271 0.161461 0.905614 0.386 Uiso 1 1 calc R U . . .
O27C O 0.1326(4) 0.2636(2) 0.7695(2) 0.109(2) Uani 1 1 d D U . . .
O28C O 0.2260(5) 0.2447(2) 0.8141(2) 0.120(2) Uani 1 1 d D U . . .
C66C C 0.1945(6) 0.2426(3) 0.7826(3) 0.091(3) Uani 1 1 d D U . . .
C67C C 0.2340(6) 0.2123(3) 0.7600(3) 0.097(3) Uani 1 1 d D U . . .
C68C C 0.1973(7) 0.2160(3) 0.7213(3) 0.111(3) Uani 1 1 d D U . . .
H68A H 0.224176 0.195885 0.707428 0.167 Uiso 1 1 calc R U . . .
H68B H 0.139250 0.211884 0.724098 0.167 Uiso 1 1 calc R U . . .
H68C H 0.204196 0.242544 0.706797 0.167 Uiso 1 1 calc R U . . .
C69C C 0.3247(6) 0.2159(4) 0.7576(4) 0.123(4) Uani 1 1 d D U . . .
H69A H 0.346704 0.213337 0.783676 0.184 Uiso 1 1 calc R U . . .
H69B H 0.350658 0.194901 0.744652 0.184 Uiso 1 1 calc R U . . .
H69C H 0.335594 0.241964 0.742915 0.184 Uiso 1 1 calc R U . . .
C70C C 0.2204(8) 0.1724(3) 0.7846(3) 0.122(4) Uani 1 1 d D U . . .
H70D H 0.245383 0.170953 0.809923 0.183 Uiso 1 1 calc R U . . .
H70E H 0.161926 0.169653 0.787894 0.183 Uiso 1 1 calc R U . . .
H70F H 0.245086 0.150926 0.771895 0.183 Uiso 1 1 calc R U . . .
O29C O 0.2847(5) 0.2353(2) 0.8861(2) 0.126(3) Uani 1 1 d D U . . .
O30C O 0.4018(5) 0.2622(2) 0.8845(3) 0.127(3) Uani 1 1 d D U . . .
C71C C 0.3593(7) 0.2342(3) 0.8906(3) 0.107(3) Uani 1 1 d D U . . .
C72C C 0.3982(8) 0.1934(3) 0.9079(3) 0.137(4) Uani 1 1 d D U . . .
C73C C 0.3793(12) 0.1641(4) 0.8836(5) 0.221(9) Uani 1 1 d D U . . .
H73A H 0.320194 0.163646 0.881865 0.332 Uiso 1 1 calc R U . . .
H73B H 0.402147 0.171607 0.857748 0.332 Uiso 1 1 calc R U . . .
H73C H 0.402907 0.137735 0.895116 0.332 Uiso 1 1 calc R U . . .
C74C C 0.3662(12) 0.1821(5) 0.9484(4) 0.206(8) Uani 1 1 d D U . . .
H74A H 0.379463 0.201996 0.964001 0.309 Uiso 1 1 calc R U . . .
H74B H 0.307072 0.181112 0.947761 0.309 Uiso 1 1 calc R U . . .
H74C H 0.391255 0.155993 0.959860 0.309 Uiso 1 1 calc R U . . .
C75C C 0.4874(8) 0.1958(5) 0.9119(5) 0.192(7) Uani 1 1 d D U . . .
H75D H 0.496888 0.215598 0.928246 0.288 Uiso 1 1 calc R U . . .
H75E H 0.512376 0.169799 0.923752 0.288 Uiso 1 1 calc R U . . .
H75F H 0.511615 0.203672 0.886383 0.288 Uiso 1 1 calc R U . . .
O31C O 0.1887(5) 0.2998(2) 0.9030(2) 0.120(2) Uani 1 1 d D U . . .
O32C O 0.3080(5) 0.3217(2) 0.9117(2) 0.116(2) Uani 1 1 d D U . . .
C76C C 0.2385(6) 0.3128(3) 0.9230(3) 0.100(3) Uani 1 1 d D U . . .
C77C C 0.2171(7) 0.3178(4) 0.9644(3) 0.128(4) Uani 1 1 d D U . . .
C78C C 0.1344(7) 0.3052(5) 0.9755(4) 0.155(5) Uani 1 1 d D U . . .
H78A H 0.093919 0.322054 0.958958 0.233 Uiso 1 1 calc R U . . .
H78B H 0.131531 0.277390 0.972272 0.233 Uiso 1 1 calc R U . . .
H78C H 0.123455 0.307723 1.002490 0.233 Uiso 1 1 calc R U . . .
C79C C 0.2771(8) 0.2915(5) 0.9901(4) 0.180(6) Uani 1 1 d D U . . .
H79D H 0.332092 0.299297 0.983358 0.270 Uiso 1 1 calc R U . . .
H79E H 0.265290 0.294145 1.017045 0.270 Uiso 1 1 calc R U . . .
H79F H 0.273366 0.263812 0.986827 0.270 Uiso 1 1 calc R U . . .
C80C C 0.2278(10) 0.3600(4) 0.9691(4) 0.171(6) Uani 1 1 d D U . . .
H80D H 0.283154 0.366505 0.961426 0.257 Uiso 1 1 calc R U . . .
H80E H 0.188641 0.378011 0.952811 0.257 Uiso 1 1 calc R U . . .
H80F H 0.218647 0.362902 0.996159 0.257 Uiso 1 1 calc R U . . .
Cu1E Cu 0.83295(7) 0.22841(4) 0.48489(4) 0.0980(4) Uani 1 1 d . U . . .
Cu2E Cu 0.69438(7) 0.24429(4) 0.51588(4) 0.0881(4) Uani 1 1 d . U . . .
Cu3E Cu 0.32819(7) 0.23850(4) 0.50600(4) 0.0870(4) Uani 1 1 d . U . . .
Cu4E Cu 0.20116(7) 0.22075(4) 0.47385(4) 0.0912(4) Uani 1 1 d . U . . .
C0AP C 0.490(3) 0.3764(13) 0.5062(12) 0.275(15) Uiso 0.40(2) 1 d DG U P A 1
C30 C 0.425(2) 0.3973(15) 0.5213(14) 0.281(18) Uiso 0.40(2) 1 d DG U P A 1
H30 H 0.372607 0.399485 0.509641 0.337 Uiso 0.40(2) 1 calc R U P A 1
C0A1 C 0.436(3) 0.4151(14) 0.5535(15) 0.244(18) Uiso 0.40(2) 1 d G U P A 1
H0A1 H 0.390995 0.429352 0.563787 0.292 Uiso 0.40(2) 1 calc R U P A 1
C2 C 0.512(4) 0.4119(13) 0.5705(13) 0.292(19) Uiso 0.40(2) 1 d G U P A 1
H2 H 0.519035 0.424022 0.592473 0.351 Uiso 0.40(2) 1 calc R U P A 1
C0BB C 0.577(3) 0.3910(15) 0.5554(15) 0.265(19) Uiso 0.40(2) 1 d G U P A 1
H0BG H 0.628688 0.388826 0.567013 0.318 Uiso 0.40(2) 1 calc R U P A 1
C77 C 0.566(2) 0.3732(13) 0.5232(14) 0.247(17) Uiso 0.40(2) 1 d DG U P A 1
H77 H 0.610304 0.358959 0.512867 0.297 Uiso 0.40(2) 1 calc R U P A 1
O1E O 0.9241(4) 0.1830(2) 0.35053(19) 0.097(2) Uani 1 1 d D U . . .
O2E O 1.0589(4) 0.1775(3) 0.3405(2) 0.114(2) Uani 1 1 d D U . . .
N1E N 0.9450(4) 0.2144(3) 0.4540(2) 0.091(2) Uani 1 1 d D U . . .
N2E N 1.0877(4) 0.2106(3) 0.4473(2) 0.091(2) Uani 1 1 d D U . . .
C1E C 1.0191(5) 0.2177(3) 0.4675(3) 0.091(3) Uani 1 1 d D U . . .
H1E H 1.023574 0.225330 0.492135 0.109 Uiso 1 1 calc R U . . .
C2E C 1.0815(5) 0.2002(3) 0.4136(3) 0.092(3) Uani 1 1 d D U . . .
H2E H 1.129378 0.195346 0.399192 0.111 Uiso 1 1 calc R U . . .
C3E C 1.0069(5) 0.1959(3) 0.3985(3) 0.083(2) Uani 1 1 d D U . . .
C4E C 0.9405(6) 0.2035(3) 0.4200(3) 0.092(3) Uani 1 1 d D U . . .
H4E H 0.888397 0.200923 0.410149 0.110 Uiso 1 1 calc R U . . .
C5E C 1.0028(6) 0.1850(3) 0.3603(3) 0.091(3) Uani 1 1 d D U . . .
C6E C 0.8927(9) 0.1761(4) 0.3156(5) 0.084(5) Uani 0.638(6) 1 d D U P B 1
C7E C 0.8325(8) 0.1510(4) 0.3162(5) 0.069(5) Uani 0.638(6) 1 d D U P B 1
H7E H 0.812088 0.138259 0.340167 0.083 Uiso 0.638(6) 1 calc R U P B 1
C8E C 0.8028(8) 0.1444(4) 0.2838(4) 0.074(4) Uani 0.638(6) 1 d D U P B 1
H8E H 0.760752 0.126834 0.284849 0.089 Uiso 0.638(6) 1 calc R U P B 1
C9E C 0.8297(6) 0.1618(3) 0.2488(3) 0.063(3) Uani 0.638(6) 1 d D U P B 1
C10E C 0.8916(8) 0.1876(4) 0.2483(5) 0.097(5) Uani 0.638(6) 1 d D U P B 1
H10E H 0.911648 0.200208 0.224260 0.117 Uiso 0.638(6) 1 calc R U P B 1
C11E C 0.9241(9) 0.1951(4) 0.2823(5) 0.096(6) Uani 0.638(6) 1 d D U P B 1
H11E H 0.966143 0.212533 0.282165 0.115 Uiso 0.638(6) 1 calc R U P B 1
C12E C 0.7935(7) 0.1533(3) 0.2120(4) 0.083(4) Uani 0.638(6) 1 d D U P B 1
H12A H 0.734732 0.161747 0.212502 0.099 Uiso 0.638(6) 1 calc R U P B 1
H12B H 0.817696 0.170875 0.190283 0.099 Uiso 0.638(6) 1 calc R U P B 1
C13E C 0.8009(9) 0.1144(4) 0.2032(4) 0.077(4) Uani 0.638(6) 1 d D U P B 1
H13A H 0.784782 0.094385 0.225118 0.092 Uiso 0.638(6) 1 calc R U P B 1
H13B H 0.856416 0.106844 0.194407 0.092 Uiso 0.638(6) 1 calc R U P B 1
N3E N 0.7339(9) 0.1214(4) 0.1674(4) 0.101(4) Uani 0.638(6) 1 d D U P B 1
H3EA H 0.682401 0.124822 0.176696 0.121 Uiso 0.638(6) 1 calc R U P B 1
H3EB H 0.744004 0.143319 0.149943 0.121 Uiso 0.638(6) 1 calc R U P B 1
C14E C 0.7430(9) 0.0877(5) 0.1505(5) 0.105(5) Uani 0.638(6) 1 d D U P B 1
H14A H 0.739539 0.064104 0.170822 0.126 Uiso 0.638(6) 1 calc R U P B 1
H14B H 0.797877 0.086000 0.138737 0.126 Uiso 0.638(6) 1 calc R U P B 1
C15E C 0.6819(8) 0.0862(4) 0.1204(4) 0.108(5) Uani 0.638(6) 1 d DG U P B 1
C16E C 0.6109(10) 0.0678(5) 0.1310(4) 0.153(7) Uani 0.638(6) 1 d DG U P B 1
H16E H 0.602077 0.056402 0.157134 0.184 Uiso 0.638(6) 1 calc R U P B 1
C17E C 0.5529(8) 0.0660(5) 0.1033(5) 0.190(8) Uani 0.638(6) 1 d DG U P B 1
H17E H 0.504322 0.053457 0.110558 0.228 Uiso 0.638(6) 1 calc R U P B 1
C18E C 0.5658(7) 0.0827(4) 0.0651(4) 0.188(8) Uani 0.638(6) 1 d DG U P B 1
C19E C 0.6368(9) 0.1011(5) 0.0545(3) 0.162(7) Uani 0.638(6) 1 d DG U P B 1
H19E H 0.645662 0.112521 0.028369 0.194 Uiso 0.638(6) 1 calc R U P B 1
C20E C 0.6949(7) 0.1029(5) 0.0822(5) 0.135(6) Uani 0.638(6) 1 d DG U P B 1
H20E H 0.743417 0.115467 0.074944 0.162 Uiso 0.638(6) 1 calc R U P B 1
S21E S 0.4938(5) 0.0820(4) 0.0267(3) 0.262(6) Uani 0.638(6) 1 d D U P B 1
O3E O 0.3918(4) 0.3213(2) 0.61777(19) 0.0946(19) Uani 1 1 d D U . . .
O4E O 0.5240(4) 0.3232(3) 0.6292(2) 0.120(3) Uani 1 1 d D U . . .
N4E N 0.4328(4) 0.2580(2) 0.5316(2) 0.082(2) Uani 1 1 d D U . . .
N5E N 0.5747(4) 0.2610(2) 0.5375(2) 0.082(2) Uani 1 1 d D U . . .
C22E C 0.5094(5) 0.2502(3) 0.5211(3) 0.081(2) Uani 1 1 d D U . . .
H22E H 0.518500 0.235819 0.500356 0.097 Uiso 1 1 calc R U . . .
C23E C 0.5619(5) 0.2818(3) 0.5657(3) 0.086(3) Uani 1 1 d D U . . .
H23E H 0.607020 0.290187 0.577768 0.103 Uiso 1 1 calc R U . . .
C24E C 0.4837(5) 0.2915(3) 0.5783(3) 0.082(2) Uani 1 1 d D U . . .
C25E C 0.4217(5) 0.2794(3) 0.5600(3) 0.078(2) Uani 1 1 d D U . . .
H25E H 0.367703 0.286486 0.567609 0.093 Uiso 1 1 calc R U . . .
C26E C 0.4729(6) 0.3139(3) 0.6100(3) 0.095(3) Uani 1 1 d D U . . .
C27E C 0.3510(12) 0.3386(7) 0.6470(4) 0.085(5) Uani 0.474(7) 1 d D U P C 1
C28E C 0.3748(12) 0.3738(6) 0.6550(5) 0.101(6) Uani 0.474(7) 1 d D U P C 1
H28E H 0.418349 0.385837 0.640820 0.121 Uiso 0.474(7) 1 calc R U P C 1
C29E C 0.3382(10) 0.3911(6) 0.6820(5) 0.095(5) Uani 0.474(7) 1 d D U P C 1
H29E H 0.355717 0.415500 0.687095 0.114 Uiso 0.474(7) 1 calc R U P C 1
C30E C 0.2755(9) 0.3745(5) 0.7030(4) 0.082(4) Uani 0.474(7) 1 d D U P C 1
C31E C 0.2513(10) 0.3388(5) 0.6948(5) 0.076(5) Uani 0.474(7) 1 d D U P C 1
H31E H 0.207665 0.326798 0.709051 0.092 Uiso 0.474(7) 1 calc R U P C 1
C32E C 0.2891(12) 0.3202(7) 0.6664(6) 0.084(5) Uani 0.474(7) 1 d D U P C 1
H32E H 0.272645 0.295803 0.660824 0.101 Uiso 0.474(7) 1 calc R U P C 1
C33E C 0.2319(11) 0.3943(6) 0.7345(4) 0.095(5) Uani 0.474(7) 1 d D U P C 1
H33A H 0.252885 0.420717 0.733867 0.113 Uiso 0.474(7) 1 calc R U P C 1
H33B H 0.173369 0.398765 0.728118 0.113 Uiso 0.474(7) 1 calc R U P C 1
C34E C 0.2391(15) 0.3735(8) 0.7724(5) 0.105(6) Uani 0.474(7) 1 d D U P C 1
H34A H 0.287285 0.379784 0.785896 0.127 Uiso 0.474(7) 1 calc R U P C 1
H34B H 0.238059 0.344361 0.773908 0.127 Uiso 0.474(7) 1 calc R U P C 1
N6E N 0.1503(11) 0.3955(7) 0.7871(5) 0.125(6) Uani 0.474(7) 1 d D U P C 1
H6EA H 0.135585 0.419059 0.771799 0.150 Uiso 0.474(7) 1 calc R U P C 1
H6EB H 0.108886 0.379249 0.788836 0.150 Uiso 0.474(7) 1 calc R U P C 1
C35E C 0.1777(12) 0.4006(9) 0.8236(6) 0.122(6) Uani 0.474(7) 1 d D U P C 1
H35A H 0.221405 0.419085 0.819890 0.147 Uiso 0.474(7) 1 calc R U P C 1
H35B H 0.201547 0.374626 0.837181 0.147 Uiso 0.474(7) 1 calc R U P C 1
C36E C 0.1136(9) 0.4160(8) 0.8483(5) 0.118(6) Uani 0.474(7) 1 d DG U P C 1
C37E C 0.0938(12) 0.4567(8) 0.8449(6) 0.156(8) Uani 0.474(7) 1 d DG U P C 1
H37E H 0.121621 0.474721 0.826705 0.188 Uiso 0.474(7) 1 calc R U P C 1
C38E C 0.0334(14) 0.4710(6) 0.8682(7) 0.192(10) Uani 0.474(7) 1 d DG U P C 1
H38E H 0.019846 0.498850 0.865949 0.231 Uiso 0.474(7) 1 calc R U P C 1
C39E C -0.0073(9) 0.4447(8) 0.8949(5) 0.219(9) Uani 0.474(7) 1 d DG U P C 1
C40E C 0.0125(13) 0.4040(7) 0.8982(6) 0.182(9) Uani 0.474(7) 1 d DG U P C 1
H40E H -0.015253 0.385994 0.916422 0.219 Uiso 0.474(7) 1 calc R U P C 1
C41E C 0.0730(14) 0.3897(6) 0.8749(7) 0.140(7) Uani 0.474(7) 1 d DG U P C 1
H41E H 0.086522 0.361864 0.877179 0.167 Uiso 0.474(7) 1 calc R U P C 1
S42E S -0.0853(11) 0.4574(6) 0.9268(5) 0.321(11) Uani 0.474(7) 1 d D U P C 1
O5E O 0.6580(4) 0.2010(2) 0.4928(2) 0.0948(19) Uani 1 1 d D U . . .
O6E O 0.7753(4) 0.1889(2) 0.4638(2) 0.105(2) Uani 1 1 d D U . . .
C43E C 0.7031(5) 0.1817(3) 0.4721(3) 0.090(3) Uani 1 1 d D U . . .
C44E C 0.6692(6) 0.1488(3) 0.4553(3) 0.105(3) Uani 1 1 d D U . . .
C45E C 0.7062(12) 0.1103(4) 0.4752(5) 0.217(8) Uani 1 1 d D U . . .
H45A H 0.692957 0.107259 0.502767 0.326 Uiso 1 1 calc R U . . .
H45B H 0.684801 0.088637 0.464279 0.326 Uiso 1 1 calc R U . . .
H45C H 0.765311 0.109357 0.471714 0.326 Uiso 1 1 calc R U . . .
C46E C 0.6900(10) 0.1526(4) 0.4138(3) 0.160(6) Uani 1 1 d D U . . .
H46A H 0.665911 0.178112 0.400176 0.240 Uiso 1 1 calc R U . . .
H46B H 0.749221 0.151543 0.410610 0.240 Uiso 1 1 calc R U . . .
H46C H 0.668711 0.130823 0.403175 0.240 Uiso 1 1 calc R U . . .
C47E C 0.5796(7) 0.1502(7) 0.4594(7) 0.283(12) Uani 1 1 d D U . . .
H47A H 0.555656 0.175916 0.446168 0.425 Uiso 1 1 calc R U . . .
H47B H 0.558960 0.128748 0.448036 0.425 Uiso 1 1 calc R U . . .
H47C H 0.564841 0.147024 0.486863 0.425 Uiso 1 1 calc R U . . .
O7E O 0.6732(4) 0.2808(2) 0.4669(2) 0.110(2) Uani 1 1 d D U . . .
O8E O 0.7951(4) 0.2686(2) 0.4417(2) 0.114(2) Uani 1 1 d D U . . .
C48E C 0.7244(6) 0.2849(3) 0.4399(3) 0.108(3) Uani 1 1 d D U . . .
C49E C 0.7000(8) 0.3144(4) 0.4036(3) 0.151(5) Uani 1 1 d D U . . .
C50E C 0.7470(11) 0.3490(4) 0.3998(5) 0.193(7) Uani 1 1 d D U . . .
H50A H 0.805103 0.340415 0.400693 0.290 Uiso 1 1 calc R U . . .
H50B H 0.734446 0.366260 0.375134 0.290 Uiso 1 1 calc R U . . .
H50C H 0.733144 0.363697 0.421010 0.290 Uiso 1 1 calc R U . . .
C51E C 0.7145(17) 0.2932(5) 0.3697(4) 0.289(12) Uani 1 1 d D U . . .
H51A H 0.682330 0.269953 0.372782 0.433 Uiso 1 1 calc R U . . .
H51B H 0.698365 0.311210 0.345908 0.433 Uiso 1 1 calc R U . . .
H51C H 0.772346 0.284446 0.368142 0.433 Uiso 1 1 calc R U . . .
C52E C 0.6116(9) 0.3272(8) 0.4023(7) 0.341(15) Uani 1 1 d D U . . .
H52A H 0.580297 0.303707 0.404829 0.512 Uiso 1 1 calc R U . . .
H52B H 0.597568 0.341828 0.423475 0.512 Uiso 1 1 calc R U . . .
H52C H 0.598870 0.344391 0.377598 0.512 Uiso 1 1 calc R U . . .
O9E O 0.7465(4) 0.2859(2) 0.5349(2) 0.107(2) Uani 1 1 d D U . . .
O10E O 0.8665(4) 0.2700(3) 0.5113(2) 0.123(3) Uani 1 1 d D U . . .
C53E C 0.8197(6) 0.2908(3) 0.5288(4) 0.114(3) Uani 1 1 d D U . . .
C54E C 0.8551(7) 0.3245(4) 0.5444(4) 0.151(5) Uani 1 1 d D U . . .
C55E C 0.9380(9) 0.3103(6) 0.5597(6) 0.232(9) Uani 1 1 d D U . . .
H55A H 0.971368 0.300546 0.539334 0.349 Uiso 1 1 calc R U . . .
H55B H 0.963322 0.332324 0.568132 0.349 Uiso 1 1 calc R U . . .
H55C H 0.933663 0.288715 0.581572 0.349 Uiso 1 1 calc R U . . .
C56E C 0.8644(14) 0.3571(5) 0.5102(5) 0.244(9) Uani 1 1 d D U . . .
H56A H 0.900477 0.346977 0.490969 0.366 Uiso 1 1 calc R U . . .
H56B H 0.811004 0.365816 0.498678 0.366 Uiso 1 1 calc R U . . .
H56C H 0.887658 0.379608 0.518755 0.366 Uiso 1 1 calc R U . . .
C57E C 0.8009(11) 0.3397(6) 0.5732(6) 0.261(11) Uani 1 1 d D U . . .
H57A H 0.747614 0.348507 0.561644 0.391 Uiso 1 1 calc R U . . .
H57B H 0.794658 0.318489 0.595291 0.391 Uiso 1 1 calc R U . . .
H57C H 0.824317 0.362098 0.581850 0.391 Uiso 1 1 calc R U . . .
O11E O 0.7376(4) 0.2050(2) 0.55948(19) 0.103(2) Uani 1 1 d D U . . .
O12E O 0.8542(4) 0.1900(3) 0.5315(2) 0.123(3) Uani 1 1 d D U . . .
C58E C 0.8036(6) 0.1842(3) 0.5580(3) 0.109(3) Uani 1 1 d D U . . .
C59E C 0.8220(7) 0.1509(4) 0.5921(3) 0.139(4) Uani 1 1 d D U . . .
C60E C 0.9001(9) 0.1282(5) 0.5857(5) 0.211(8) Uani 1 1 d D U . . .
H60A H 0.895516 0.115379 0.562993 0.316 Uiso 1 1 calc R U . . .
H60B H 0.943599 0.146381 0.581516 0.316 Uiso 1 1 calc R U . . .
H60C H 0.912614 0.107909 0.608382 0.316 Uiso 1 1 calc R U . . .
C61E C 0.8282(10) 0.1706(5) 0.6267(4) 0.181(7) Uani 1 1 d D U . . .
H61A H 0.776502 0.185579 0.630743 0.271 Uiso 1 1 calc R U . . .
H61B H 0.840644 0.150408 0.649428 0.271 Uiso 1 1 calc R U . . .
H61C H 0.871629 0.188880 0.622563 0.271 Uiso 1 1 calc R U . . .
C62E C 0.7518(10) 0.1253(4) 0.5975(5) 0.206(8) Uani 1 1 d D U . . .
H62A H 0.701875 0.141639 0.601588 0.308 Uiso 1 1 calc R U . . .
H62B H 0.746030 0.113208 0.574381 0.308 Uiso 1 1 calc R U . . .
H62C H 0.761581 0.104391 0.619906 0.308 Uiso 1 1 calc R U . . .
O13E O 0.2507(4) 0.1666(2) 0.4865(2) 0.104(2) Uani 1 1 d D U . . .
O14E O 0.3586(4) 0.1827(2) 0.5148(2) 0.101(2) Uani 1 1 d D U . . .
C63E C 0.3173(6) 0.1575(3) 0.5047(3) 0.096(3) Uani 1 1 d D U . . .
C64E C 0.3451(7) 0.1137(3) 0.5145(3) 0.130(4) Uani 1 1 d D U . . .
C65E C 0.4158(9) 0.1081(4) 0.5412(4) 0.181(6) Uani 1 1 d D U . . .
H65A H 0.460115 0.123239 0.529041 0.272 Uiso 1 1 calc R U . . .
H65B H 0.399507 0.117518 0.565272 0.272 Uiso 1 1 calc R U . . .
H65C H 0.434334 0.079802 0.546819 0.272 Uiso 1 1 calc R U . . .
C66E C 0.3680(9) 0.0995(4) 0.4773(3) 0.148(5) Uani 1 1 d D U . . .
H66A H 0.320738 0.103526 0.460236 0.222 Uiso 1 1 calc R U . . .
H66B H 0.412062 0.114611 0.464744 0.222 Uiso 1 1 calc R U . . .
H66C H 0.386229 0.071192 0.482551 0.222 Uiso 1 1 calc R U . . .
C67E C 0.2779(9) 0.0903(4) 0.5336(4) 0.176(6) Uani 1 1 d D U . . .
H67A H 0.231001 0.093837 0.516366 0.264 Uiso 1 1 calc R U . . .
H67B H 0.296784 0.062107 0.539276 0.264 Uiso 1 1 calc R U . . .
H67C H 0.261957 0.099823 0.557729 0.264 Uiso 1 1 calc R U . . .
O15E O 0.2614(4) 0.2284(2) 0.42606(19) 0.098(2) Uani 1 1 d D U . . .
O16E O 0.3710(4) 0.2434(2) 0.4535(2) 0.106(2) Uani 1 1 d D U . . .
C68E C 0.3327(5) 0.2384(3) 0.4249(3) 0.095(3) Uani 1 1 d D U . . .
C69E C 0.3748(6) 0.2452(4) 0.3858(3) 0.130(4) Uani 1 1 d D U . . .
C70E C 0.4586(9) 0.2549(9) 0.3889(5) 0.335(14) Uani 1 1 d D U . . .
H70A H 0.489223 0.232888 0.405236 0.502 Uiso 1 1 calc R U . . .
H70B H 0.483524 0.259257 0.363137 0.502 Uiso 1 1 calc R U . . .
H70C H 0.459431 0.279120 0.400327 0.502 Uiso 1 1 calc R U . . .
C71E C 0.3703(15) 0.2105(6) 0.3664(5) 0.289(12) Uani 1 1 d D U . . .
H71A H 0.313350 0.204682 0.364754 0.433 Uiso 1 1 calc R U . . .
H71B H 0.393383 0.216136 0.340369 0.433 Uiso 1 1 calc R U . . .
H71C H 0.401042 0.187402 0.381203 0.433 Uiso 1 1 calc R U . . .
C72E C 0.3297(14) 0.2785(7) 0.3612(6) 0.350(16) Uani 1 1 d D U . . .
H72A H 0.273277 0.272277 0.358893 0.525 Uiso 1 1 calc R U . . .
H72B H 0.330893 0.302650 0.372692 0.525 Uiso 1 1 calc R U . . .
H72C H 0.354986 0.282787 0.335502 0.525 Uiso 1 1 calc R U . . .
O17E O 0.1721(4) 0.2785(2) 0.4691(2) 0.113(2) Uani 1 1 d D U . . .
O18E O 0.2819(4) 0.2936(2) 0.4958(2) 0.112(2) Uani 1 1 d D U . . .
C73E C 0.2143(6) 0.3029(3) 0.4802(3) 0.112(3) Uani 1 1 d D U . . .
C74E C 0.1835(8) 0.3462(3) 0.4761(4) 0.141(4) Uani 1 1 d D U . . .
C75E C 0.2150(9) 0.3672(4) 0.4393(4) 0.164(6) Uani 1 1 d D U . . .
H75A H 0.274496 0.364194 0.439383 0.247 Uiso 1 1 calc R U . . .
H75B H 0.194655 0.355846 0.417846 0.247 Uiso 1 1 calc R U . . .
H75C H 0.196553 0.395500 0.436301 0.247 Uiso 1 1 calc R U . . .
C76E C 0.0939(8) 0.3501(5) 0.4771(6) 0.244(10) Uani 1 1 d D U . . .
H76A H 0.074617 0.335949 0.501733 0.366 Uiso 1 1 calc R U . . .
H76B H 0.074767 0.378270 0.474325 0.366 Uiso 1 1 calc R U . . .
H76C H 0.072868 0.338616 0.455870 0.366 Uiso 1 1 calc R U . . .
C77E C 0.2120(15) 0.3621(5) 0.5103(5) 0.267(11) Uani 1 1 d D U . . .
H77A H 0.271567 0.360019 0.510658 0.401 Uiso 1 1 calc R U . . .
H77B H 0.191715 0.390049 0.508595 0.401 Uiso 1 1 calc R U . . .
H77C H 0.191454 0.346658 0.534001 0.401 Uiso 1 1 calc R U . . .
O19E O 0.1543(4) 0.2147(2) 0.5258(2) 0.106(2) Uani 1 1 d D U . . .
O20E O 0.2625(3) 0.2302(2) 0.55377(18) 0.096(2) Uani 1 1 d D U . . .
C78E C 0.1916(5) 0.2201(3) 0.5548(2) 0.091(3) Uani 1 1 d D U . . .
C79E C 0.1480(5) 0.2131(4) 0.5934(3) 0.114(3) Uani 1 1 d D U . . .
C80E C 0.1892(8) 0.1775(4) 0.6183(4) 0.171(6) Uani 1 1 d D U . . .
H80A H 0.185161 0.153888 0.606135 0.256 Uiso 1 1 calc R U . . .
H80B H 0.246590 0.181787 0.621195 0.256 Uiso 1 1 calc R U . . .
H80C H 0.162867 0.173475 0.643669 0.256 Uiso 1 1 calc R U . . .
C81E C 0.0611(6) 0.2050(6) 0.5894(4) 0.191(8) Uani 1 1 d D U . . .
H81A H 0.058406 0.181837 0.576522 0.287 Uiso 1 1 calc R U . . .
H81B H 0.036005 0.199602 0.615073 0.287 Uiso 1 1 calc R U . . .
H81C H 0.031904 0.228213 0.574111 0.287 Uiso 1 1 calc R U . . .
C82E C 0.1557(9) 0.2481(4) 0.6129(4) 0.145(5) Uani 1 1 d D U . . .
H82A H 0.213250 0.252505 0.615016 0.218 Uiso 1 1 calc R U . . .
H82B H 0.127346 0.271746 0.597824 0.218 Uiso 1 1 calc R U . . .
H82C H 0.131447 0.243134 0.638786 0.218 Uiso 1 1 calc R U . . .
C0AQ C 0.110(2) 0.2789(10) 0.2784(8) 0.34(2) Uiso 0.626(18) 1 d D U P D 1
H0AA H 0.168289 0.278965 0.282063 0.503 Uiso 0.626(18) 1 calc R U P D 1
H0AB H 0.097142 0.253144 0.272212 0.503 Uiso 0.626(18) 1 calc R U P D 1
H0AC H 0.091982 0.300068 0.257165 0.503 Uiso 0.626(18) 1 calc R U P D 1
C080 C 0.0654(12) 0.2860(5) 0.3151(5) 0.160(8) Uiso 0.626(18) 1 d DG U P D 1
C0BJ C -0.0190(12) 0.2870(6) 0.3160(5) 0.177(10) Uiso 0.626(18) 1 d DG U P D 1
H0BJ H -0.047770 0.283267 0.293846 0.213 Uiso 0.626(18) 1 calc R U P D 1
C06Z C -0.0612(9) 0.2935(7) 0.3492(7) 0.186(11) Uiso 0.626(18) 1 d G U P D 1
H06Z H -0.118895 0.294195 0.349816 0.224 Uiso 0.626(18) 1 calc R U P D 1
C08S C -0.0191(13) 0.2989(6) 0.3815(5) 0.162(9) Uiso 0.626(18) 1 d G U P D 1
H08S H -0.048002 0.303380 0.404269 0.194 Uiso 0.626(18) 1 calc R U P D 1
C092 C 0.0652(13) 0.2979(7) 0.3806(5) 0.175(10) Uiso 0.626(18) 1 d G U P D 1
H092 H 0.094017 0.301637 0.402752 0.210 Uiso 0.626(18) 1 calc R U P D 1
C076 C 0.1075(9) 0.2914(6) 0.3474(6) 0.193(11) Uiso 0.626(18) 1 d DG U P D 1
H076 H 0.165144 0.290709 0.346782 0.232 Uiso 0.626(18) 1 calc R U P D 1
C084 C 0.3748(9) 0.3913(4) 0.3324(4) 0.224(9) Uiso 1 1 d DG U . E 1
C07W C 0.4334(7) 0.3749(4) 0.3094(4) 0.205(8) Uiso 1 1 d DG U . E 1
H07W H 0.489362 0.374483 0.315453 0.246 Uiso 1 1 calc R U . E 1
C07V C 0.4101(10) 0.3591(4) 0.2777(4) 0.211(8) Uiso 1 1 d G U . E 1
H07V H 0.450144 0.347936 0.262036 0.254 Uiso 1 1 calc R U . E 1
C09W C 0.3282(11) 0.3597(4) 0.2689(4) 0.254(10) Uiso 1 1 d G U . E 1
H09W H 0.312306 0.348935 0.247221 0.305 Uiso 1 1 calc R U . E 1
C0AY C 0.2696(8) 0.3761(4) 0.2918(5) 0.229(9) Uiso 1 1 d G U . E 1
H0AY H 0.213684 0.376483 0.285824 0.275 Uiso 1 1 calc R U . E 1
C08L C 0.2929(8) 0.3918(4) 0.3236(4) 0.228(9) Uiso 1 1 d DG U . E 1
H08L H 0.252901 0.403029 0.339243 0.273 Uiso 1 1 calc R U . E 1
C0B0 C 1.1619(17) -0.0041(7) 0.5042(7) 0.319(15) Uiso 1 1 d D U . . .
H0BH H 1.109885 -0.007560 0.517776 0.478 Uiso 1 1 calc R U . . .
H0BI H 1.203022 -0.024344 0.516419 0.478 Uiso 1 1 calc R U . . .
H0BK H 1.179083 0.022402 0.505533 0.478 Uiso 1 1 calc R U . . .
C0B5 C 0.536(2) 0.1653(12) 0.5776(11) 0.131(16) Uiso 0.34(2) 1 d . U P F 1
H0BA H 0.487914 0.156460 0.566432 0.197 Uiso 0.34(2) 1 calc R U P F 1
H0BB H 0.564068 0.182810 0.557607 0.197 Uiso 0.34(2) 1 calc R U P F 1
H0BC H 0.572623 0.142081 0.587637 0.197 Uiso 0.34(2) 1 calc R U P F 1
C04Y C 0.4152(7) 0.2130(3) 0.6471(3) 0.104(3) Uiso 1 1 d . U . . .
H04Y H 0.359906 0.217417 0.654252 0.125 Uiso 1 1 calc R U . . .
C05B C 0.4311(7) 0.1934(3) 0.6182(3) 0.099(3) Uiso 1 1 d . U . . .
H05B H 0.388141 0.184567 0.605017 0.119 Uiso 1 1 calc R U . . .
C058 C 0.4719(8) 0.2274(4) 0.6672(4) 0.113(4) Uiso 1 1 d . U . . .
H058 H 0.456557 0.241468 0.687660 0.136 Uiso 1 1 calc R U . . .
C81 C 0.5120(7) 0.1857(3) 0.6073(3) 0.104(3) Uiso 1 1 d . U . . .
H81 H 0.525953 0.170862 0.587258 0.124 Uiso 0.66(2) 1 calc R U P F 2
C82 C 0.5708(9) 0.2009(4) 0.6271(4) 0.126(4) Uiso 1 1 d . U . . .
H82 H 0.625999 0.197116 0.619412 0.151 Uiso 1 1 calc R U . . .
C83 C 0.5536(9) 0.2209(4) 0.6571(4) 0.129(4) Uiso 1 1 d . U . . .
H83 H 0.595561 0.230139 0.670616 0.155 Uiso 0.34(2) 1 calc R U P F 1
C84 C 0.6206(16) 0.2380(8) 0.6734(7) 0.173(11) Uiso 0.66(2) 1 d . U P F 2
H84A H 0.600249 0.251473 0.694579 0.259 Uiso 0.66(2) 1 calc R U P F 2
H84B H 0.662070 0.216756 0.683190 0.259 Uiso 0.66(2) 1 calc R U P F 2
H84C H 0.644582 0.257181 0.653365 0.259 Uiso 0.66(2) 1 calc R U P F 2
C0B6 C 1.1615(17) 0.0971(8) 0.3907(8) 0.170(12) Uiso 0.61(2) 1 d . U P . .
H0BD H 1.145546 0.087858 0.367165 0.255 Uiso 0.61(2) 1 calc R U P . .
H0BE H 1.179378 0.124058 0.384000 0.255 Uiso 0.61(2) 1 calc R U P . .
H0BF H 1.206197 0.079206 0.403083 0.255 Uiso 0.61(2) 1 calc R U P . .
C05X C 0.9498(9) 0.0961(4) 0.4291(4) 0.136(4) Uiso 1 1 d . U . . .
H05X H 0.896693 0.092581 0.420974 0.164 Uiso 1 1 calc R U . . .
C06G C 1.0371(10) 0.1131(4) 0.4752(4) 0.135(4) Uiso 1 1 d . U . . .
C06M C 1.0158(9) 0.0909(4) 0.4047(4) 0.139(5) Uiso 1 1 d . U . . .
H06M H 1.008423 0.083035 0.380394 0.167 Uiso 1 1 calc R U . . .
C06O C 0.9599(10) 0.1062(4) 0.4644(5) 0.146(5) Uiso 1 1 d . U . . .
H06O H 0.914964 0.108574 0.481401 0.175 Uiso 1 1 calc R U . . .
C06R C 1.0983(10) 0.1087(4) 0.4508(4) 0.142(5) Uiso 1 1 d . U . . .
H06R H 1.150494 0.114159 0.458506 0.170 Uiso 1 1 calc R U . . .
C081 C 1.0933(10) 0.0974(4) 0.4167(5) 0.146(5) Uiso 1 1 d . U . . .
C0BK C 0.5542(15) 0.0190(7) 0.5390(7) 0.199(14) Uiso 0.5 1 d DG U P G -1
C09Q C 0.5746(14) 0.0209(7) 0.5003(7) 0.173(12) Uiso 0.5 1 d DG U P G -1
H09Q H 0.621596 0.033424 0.490236 0.207 Uiso 0.5 1 calc R U P G -1
C098 C 0.5262(18) 0.0044(9) 0.4762(5) 0.163(11) Uiso 0.5 1 d G U P G -1
H098 H 0.540100 0.005623 0.449656 0.196 Uiso 0.5 1 calc R U P G -1
C0 C 0.4574(17) -0.0140(8) 0.4908(7) 0.167(12) Uiso 0.5 1 d G U P G -1
H0 H 0.424324 -0.025273 0.474347 0.200 Uiso 0.5 1 calc R U P G -1
C09R C 0.4370(14) -0.0158(7) 0.5296(7) 0.155(11) Uiso 0.5 1 d G U P G -1
H09R H 0.390043 -0.028367 0.539618 0.186 Uiso 0.5 1 calc R U P G -1
C0BL C 0.4855(17) 0.0007(7) 0.5537(5) 0.210(15) Uiso 0.5 1 d DG U P G -1
H0BL H 0.471537 -0.000566 0.580199 0.251 Uiso 0.5 1 calc R U P G -1
C6F C 0.912(2) 0.1698(10) 0.3148(7) 0.077(5) Uani 0.362(6) 1 d D U P B 2
C7F C 0.941(2) 0.1790(10) 0.2772(8) 0.089(7) Uani 0.362(6) 1 d D U P B 2
H7F H 0.985233 0.195000 0.272085 0.107 Uiso 0.362(6) 1 calc R U P B 2
C8F C 0.907(2) 0.1660(9) 0.2484(8) 0.104(7) Uani 0.362(6) 1 d D U P B 2
H8F H 0.915125 0.178501 0.222538 0.125 Uiso 0.362(6) 1 calc R U P B 2
C9F C 0.8590(12) 0.1341(6) 0.2560(6) 0.113(6) Uani 0.362(6) 1 d D U P B 2
C10F C 0.8168(19) 0.1335(12) 0.2911(7) 0.093(7) Uani 0.362(6) 1 d D U P B 2
H10F H 0.762351 0.126102 0.293326 0.111 Uiso 0.362(6) 1 calc R U P B 2
C11F C 0.855(2) 0.1436(11) 0.3224(8) 0.077(6) Uani 0.362(6) 1 d D U P B 2
H11F H 0.840922 0.132574 0.348083 0.092 Uiso 0.362(6) 1 calc R U P B 2
C12F C 0.8294(16) 0.1142(8) 0.2235(7) 0.125(7) Uani 0.362(6) 1 d D U P B 2
H12C H 0.877610 0.107654 0.207888 0.150 Uiso 0.362(6) 1 calc R U P B 2
H12D H 0.808661 0.088688 0.235569 0.150 Uiso 0.362(6) 1 calc R U P B 2
C13F C 0.772(2) 0.1334(9) 0.1986(9) 0.114(7) Uani 0.362(6) 1 d D U P B 2
H13C H 0.785080 0.160407 0.186589 0.137 Uiso 0.362(6) 1 calc R U P B 2
H13D H 0.716535 0.134334 0.210223 0.137 Uiso 0.362(6) 1 calc R U P B 2
N3F N 0.7851(11) 0.0995(8) 0.1679(6) 0.105(6) Uani 0.362(6) 1 d D U P B 2
H3FA H 0.817431 0.107731 0.147304 0.126 Uiso 0.362(6) 1 calc R U P B 2
H3FB H 0.804016 0.074952 0.180007 0.126 Uiso 0.362(6) 1 calc R U P B 2
C14F C 0.7034(11) 0.1014(9) 0.1582(8) 0.101(7) Uani 0.362(6) 1 d D U P B 2
H14C H 0.682406 0.129738 0.153936 0.121 Uiso 0.362(6) 1 calc R U P B 2
H14D H 0.673727 0.087755 0.180624 0.121 Uiso 0.362(6) 1 calc R U P B 2
C15F C 0.6839(11) 0.0845(7) 0.1245(7) 0.115(6) Uani 0.362(6) 1 d DG U P B 2
C16F C 0.7093(15) 0.0993(7) 0.0873(8) 0.137(8) Uani 0.362(6) 1 d DG U P B 2
H16F H 0.741071 0.121639 0.082991 0.165 Uiso 0.362(6) 1 calc R U P B 2
C17F C 0.6883(16) 0.0815(8) 0.0565(6) 0.159(9) Uani 0.362(6) 1 d DG U P B 2
H17F H 0.705643 0.091674 0.031107 0.190 Uiso 0.362(6) 1 calc R U P B 2
C18F C 0.6418(11) 0.0489(7) 0.0628(6) 0.182(9) Uani 0.362(6) 1 d DG U P B 2
C19F C 0.6164(14) 0.0340(7) 0.1000(7) 0.161(9) Uani 0.362(6) 1 d DG U P B 2
H19F H 0.584622 0.011711 0.104294 0.193 Uiso 0.362(6) 1 calc R U P B 2
C20F C 0.6374(15) 0.0518(8) 0.1308(6) 0.139(8) Uani 0.362(6) 1 d DG U P B 2
H20F H 0.620052 0.041676 0.156178 0.167 Uiso 0.362(6) 1 calc R U P B 2
S21F S 0.6071(13) 0.0211(7) 0.0280(5) 0.298(11) Uani 0.362(6) 1 d D U P B 2
C27F C 0.3689(11) 0.3348(6) 0.6521(4) 0.075(4) Uani 0.526(7) 1 d D U P C 2
C28F C 0.3067(12) 0.3137(6) 0.6699(6) 0.090(5) Uani 0.526(7) 1 d D U P C 2
H28F H 0.286490 0.293317 0.658196 0.108 Uiso 0.526(7) 1 calc R U P C 2
C29F C 0.2751(10) 0.3214(5) 0.7025(5) 0.090(5) Uani 0.526(7) 1 d D U P C 2
H29F H 0.232151 0.306567 0.714081 0.109 Uiso 0.526(7) 1 calc R U P C 2
C30F C 0.3029(8) 0.3503(5) 0.7204(4) 0.092(4) Uani 0.526(7) 1 d D U P C 2
C31F C 0.3657(9) 0.3714(5) 0.7020(5) 0.095(5) Uani 0.526(7) 1 d D U P C 2
H31F H 0.385693 0.391843 0.713659 0.114 Uiso 0.526(7) 1 calc R U P C 2
C32F C 0.4000(11) 0.3640(6) 0.6676(5) 0.082(5) Uani 0.526(7) 1 d D U P C 2
H32F H 0.442878 0.378503 0.655459 0.099 Uiso 0.526(7) 1 calc R U P C 2
C33F C 0.2659(11) 0.3587(5) 0.7588(5) 0.105(5) Uani 0.526(7) 1 d D U P C 2
H33C H 0.243506 0.334114 0.772193 0.126 Uiso 0.526(7) 1 calc R U P C 2
H33D H 0.310269 0.364756 0.774949 0.126 Uiso 0.526(7) 1 calc R U P C 2
C34F C 0.2052(14) 0.3895(7) 0.7568(5) 0.112(6) Uani 0.526(7) 1 d D U P C 2
H34C H 0.152065 0.382203 0.748644 0.134 Uiso 0.526(7) 1 calc R U P C 2
H34D H 0.220335 0.414506 0.740776 0.134 Uiso 0.526(7) 1 calc R U P C 2
N6F N 0.2107(11) 0.3898(7) 0.8057(5) 0.140(6) Uani 0.526(7) 1 d D U P C 2
H6FA H 0.215700 0.364872 0.819744 0.168 Uiso 0.526(7) 1 calc R U P C 2
H6FB H 0.251350 0.404140 0.811790 0.168 Uiso 0.526(7) 1 calc R U P C 2
C35F C 0.1344(11) 0.4088(8) 0.8094(5) 0.126(6) Uani 0.526(7) 1 d D U P C 2
H35C H 0.094343 0.393161 0.799296 0.151 Uiso 0.526(7) 1 calc R U P C 2
H35D H 0.132881 0.434993 0.792305 0.151 Uiso 0.526(7) 1 calc R U P C 2
C36F C 0.1064(8) 0.4157(7) 0.8476(4) 0.116(5) Uani 0.526(7) 1 d DG U P C 2
C37F C 0.0669(13) 0.3868(6) 0.8719(6) 0.145(7) Uani 0.526(7) 1 d DG U P C 2
H37F H 0.058104 0.362392 0.863644 0.174 Uiso 0.526(7) 1 calc R U P C 2
C38F C 0.0405(12) 0.3936(6) 0.9081(5) 0.173(8) Uani 0.526(7) 1 d DG U P C 2
H38F H 0.013513 0.373770 0.924726 0.208 Uiso 0.526(7) 1 calc R U P C 2
C39F C 0.0534(8) 0.4293(6) 0.9202(4) 0.199(8) Uani 0.526(7) 1 d DG U P C 2
C40F C 0.0928(12) 0.4582(6) 0.8959(5) 0.171(8) Uani 0.526(7) 1 d DG U P C 2
H40F H 0.101652 0.482614 0.904123 0.205 Uiso 0.526(7) 1 calc R U P C 2
C41F C 0.1193(11) 0.4515(7) 0.8596(5) 0.152(7) Uani 0.526(7) 1 d DG U P C 2
H41F H 0.146243 0.471236 0.843041 0.183 Uiso 0.526(7) 1 calc R U P C 2
S42F S 0.0231(10) 0.4421(6) 0.9654(4) 0.306(9) Uani 0.526(7) 1 d D U P C 2
C183 C 1.1521(12) -0.0086(4) 0.4614(6) 0.344(15) Uiso 1 1 d DG U . . .
C0AK C 1.2178(11) -0.0050(6) 0.4361(7) 0.381(17) Uiso 1 1 d DG U . . .
H0AK H 1.269372 -0.000107 0.445079 0.457 Uiso 1 1 calc R U . . .
C160 C 1.2081(17) -0.0085(7) 0.3977(7) 0.403(18) Uiso 1 1 d G U . . .
H160 H 1.252989 -0.006002 0.380352 0.484 Uiso 1 1 calc R U . . .
C0B3 C 1.133(2) -0.0156(6) 0.3845(6) 0.377(17) Uiso 1 1 d G U . . .
H0B3 H 1.125963 -0.018036 0.358236 0.452 Uiso 1 1 calc R U . . .
C170 C 1.0669(15) -0.0193(6) 0.4098(8) 0.424(19) Uiso 1 1 d G U . . .
H170 H 1.015319 -0.024175 0.400847 0.509 Uiso 1 1 calc R U . . .
C0A4 C 1.0766(11) -0.0158(6) 0.4483(7) 0.370(17) Uiso 1 1 d DG U . . .
H0A4 H 1.031702 -0.018280 0.465575 0.444 Uiso 1 1 calc R U . . .
C1 C 1.0506(17) 0.1196(8) 0.5137(8) 0.098(10) Uiso 0.39(2) 1 d . U P . .
H1A H 0.998305 0.122027 0.527150 0.148 Uiso 0.39(2) 1 calc R U P . .
H1B H 1.084551 0.097030 0.527537 0.148 Uiso 0.39(2) 1 calc R U P . .
H1C H 1.078126 0.144033 0.512888 0.148 Uiso 0.39(2) 1 calc R U P . .
C7 C 0.3987(15) 0.4071(8) 0.3665(7) 0.325(15) Uiso 1 1 d D U . E 1
H7A H 0.350007 0.417357 0.379133 0.487 Uiso 1 1 calc R U . E 1
H7B H 0.427601 0.385823 0.384476 0.487 Uiso 1 1 calc R U . E 1
H7C H 0.434325 0.428599 0.358587 0.487 Uiso 1 1 calc R U . E 1
C189 C 0.480(4) 0.361(2) 0.4683(16) 0.34(3) Uiso 0.40(2) 1 d D U P A 1
H18J H 0.531036 0.346673 0.461744 0.512 Uiso 0.40(2) 1 calc R U P A 1
H18K H 0.436756 0.342143 0.471367 0.512 Uiso 0.40(2) 1 calc R U P A 1
H18L H 0.465236 0.382864 0.447617 0.512 Uiso 0.40(2) 1 calc R U P A 1
C38 C 0.608(2) 0.0374(11) 0.5656(12) 0.38(4) Uiso 0.5 1 d D U P G -1
H38I H 0.585759 0.033652 0.591849 0.568 Uiso 0.5 1 calc R U P G -1
H38J H 0.663457 0.024412 0.565936 0.568 Uiso 0.5 1 calc R U P G -1
H38K H 0.610179 0.065936 0.555977 0.568 Uiso 0.5 1 calc R U P G -1
C18 C 0.3942(13) 0.0728(16) 0.0461(10) 0.190(18) Uani 0.362(6) 1 d D U P B 1
H18A H 0.356445 0.072550 0.025007 0.285 Uiso 0.362(6) 1 calc R U P B 1
H18B H 0.396657 0.046978 0.063215 0.285 Uiso 0.362(6) 1 calc R U P B 1
H18C H 0.375239 0.093783 0.060801 0.285 Uiso 0.362(6) 1 calc R U P B 1
C79 C 0.684(2) -0.0052(11) 0.0042(8) 0.32(2) Uani 0.638(6) 1 d D U P B 2
H79A H 0.659198 -0.019320 -0.014053 0.483 Uiso 0.638(6) 1 calc R U P B 2
H79B H 0.720701 0.013533 -0.009699 0.483 Uiso 0.638(6) 1 calc R U P B 2
H79C H 0.715330 -0.024487 0.023344 0.483 Uiso 0.638(6) 1 calc R U P B 2
C93 C 0.093(2) 0.4709(14) 0.9855(11) 0.53(3) Uani 1 1 d D U . . .
H93A H 0.072029 0.476719 1.010392 0.802 Uiso 1 1 calc R U . C 2
H93B H 0.146004 0.455705 0.989285 0.802 Uiso 1 1 calc R U . C 2
H93C H 0.099095 0.495829 0.967837 0.802 Uiso 1 1 calc R U . C 2
C313 C -0.1850(15) 0.4711(13) 0.9081(10) 0.45(2) Uani 1 1 d D U . . .
H31A H -0.221667 0.477391 0.928847 0.678 Uiso 1 1 calc R U . C 1
H31B H -0.183621 0.494545 0.887829 0.678 Uiso 1 1 calc R U . C 1
H31C H -0.204462 0.449030 0.897208 0.678 Uiso 1 1 calc R U . C 1
O1S O -0.094(2) 0.5295(12) 0.5107(16) 0.69(3) Uiso 1 1 d D U . . .
H1S H -0.045121 0.527520 0.506258 1.040 Uiso 1 1 d R U . . .
O2S O -0.0806(19) 0.4686(11) 0.4990(11) 0.51(2) Uiso 1 1 d D U . . .
C1S C -0.1235(15) 0.4997(11) 0.5019(15) 0.49(2) Uiso 1 1 d D U . . .
C2S C -0.2141(15) 0.4973(9) 0.5066(9) 0.48(2) Uiso 1 1 d D U . . .
C3S C -0.244(2) 0.5153(12) 0.5402(10) 0.48(3) Uiso 1 1 d D U . . .
H3SA H -0.229186 0.542931 0.536845 0.722 Uiso 1 1 calc R U . . .
H3SB H -0.302716 0.514661 0.542302 0.722 Uiso 1 1 calc R U . . .
H3SC H -0.218216 0.500256 0.563691 0.722 Uiso 1 1 calc R U . . .
C4S C -0.259(3) 0.5189(14) 0.4718(11) 0.59(4) Uiso 1 1 d D U . . .
H4SA H -0.240456 0.507427 0.449079 0.884 Uiso 1 1 calc R U . . .
H4SB H -0.317389 0.516224 0.475623 0.884 Uiso 1 1 calc R U . . .
H4SC H -0.248534 0.547056 0.467942 0.884 Uiso 1 1 calc R U . . .
C5S C -0.232(3) 0.4553(10) 0.5080(15) 0.64(4) Uiso 1 1 d D U . . .
H5SA H -0.210440 0.445865 0.484705 0.955 Uiso 1 1 calc R U . . .
H5SB H -0.206405 0.439000 0.530805 0.955 Uiso 1 1 calc R U . . .
H5SC H -0.290905 0.453405 0.509416 0.955 Uiso 1 1 calc R U . . .
C3 C 0.026(2) 0.2952(10) 0.3565(8) 0.205(13) Uiso 0.374(18) 1 d DG U P D 2
C8 C 0.1078(18) 0.2971(11) 0.3473(9) 0.194(16) Uiso 0.374(18) 1 d DG U P D 2
H8 H 0.146371 0.297135 0.367002 0.233 Uiso 0.374(18) 1 calc R U P D 2
C6 C 0.1335(16) 0.2991(10) 0.3091(11) 0.171(14) Uiso 0.374(18) 1 d G U P D 2
H6 H 0.189500 0.300457 0.302828 0.205 Uiso 0.374(18) 1 calc R U P D 2
C08T C 0.077(2) 0.2991(10) 0.2803(8) 0.182(16) Uiso 0.374(18) 1 d G U P D 2
H08T H 0.094607 0.300456 0.254216 0.218 Uiso 0.374(18) 1 calc R U P D 2
C5 C -0.005(2) 0.2971(10) 0.2895(9) 0.185(15) Uiso 0.374(18) 1 d G U P D 2
H5 H -0.043417 0.297133 0.269777 0.222 Uiso 0.374(18) 1 calc R U P D 2
C4 C -0.0305(16) 0.2952(10) 0.3276(10) 0.140(11) Uiso 0.374(18) 1 d DG U P D 2
H4 H -0.086548 0.293811 0.333952 0.169 Uiso 0.374(18) 1 calc R U P D 2
C0AR C -0.002(3) 0.295(2) 0.3987(11) 0.34(4) Uiso 0.374(18) 1 d D U P D 2
H0AD H -0.060820 0.293408 0.400545 0.511 Uiso 0.374(18) 1 calc R U P D 2
H0AE H 0.025162 0.271756 0.415167 0.511 Uiso 0.374(18) 1 calc R U P D 2
H0AF H 0.012715 0.319283 0.407180 0.511 Uiso 0.374(18) 1 calc R U P D 2
C9 C 0.5207(18) 0.4025(8) 0.5437(8) 0.293(14) Uiso 0.60(2) 1 d DG U P A 2
C10 C 0.5798(15) 0.3872(9) 0.5203(10) 0.312(17) Uiso 0.60(2) 1 d DG U P A 2
H10 H 0.635157 0.391875 0.523025 0.375 Uiso 0.60(2) 1 calc R U P A 2
C13 C 0.558(2) 0.3650(10) 0.4930(9) 0.264(16) Uiso 0.60(2) 1 d G U P A 2
H13 H 0.598129 0.354502 0.476988 0.317 Uiso 0.60(2) 1 calc R U P A 2
C14 C 0.477(2) 0.3581(9) 0.4891(8) 0.270(17) Uiso 0.60(2) 1 d G U P A 2
H14 H 0.461710 0.342882 0.470362 0.323 Uiso 0.60(2) 1 calc R U P A 2
C0BC C 0.4177(18) 0.3734(10) 0.5125(10) 0.247(15) Uiso 0.60(2) 1 d G U P A 2
H0BM H 0.362318 0.368636 0.509772 0.296 Uiso 0.60(2) 1 calc R U P A 2
C11 C 0.4397(16) 0.3956(9) 0.5398(9) 0.246(14) Uiso 0.60(2) 1 d DG U P A 2
H11 H 0.399344 0.406009 0.555810 0.296 Uiso 0.60(2) 1 calc R U P A 2
C12 C 0.546(3) 0.4279(12) 0.5742(12) 0.32(2) Uiso 0.60(2) 1 d D U P A 2
H12E H 0.497783 0.436394 0.588282 0.478 Uiso 0.60(2) 1 calc R U P A 2
H12F H 0.584723 0.411849 0.592428 0.478 Uiso 0.60(2) 1 calc R U P A 2
H12G H 0.571664 0.451365 0.560996 0.478 Uiso 0.60(2) 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
Cr1A F1A 1.904(6) . ?
Cr1A F8A 1.913(6) . ?
Cr1A O1A 1.923(8) . ?
Cr1A O3A 1.950(9) . ?
Cr1A O30A 1.923(8) . ?
Cr1A O32A 1.962(8) . ?
Cr2A F1A 1.920(7) . ?
Cr2A F2A 1.889(6) . ?
Cr2A O2A 1.953(9) . ?
Cr2A O4A 1.904(10) . ?
Cr2A O5A 1.919(10) . ?
Cr2A O7A 1.922(9) . ?
Cr3A F2A 1.929(5) . ?
Cr3A F3A 1.915(5) . ?
Cr3A O6A 1.935(8) . ?
Cr3A O8A 1.959(8) . ?
Cr3A O9A 1.923(8) . ?
Cr3A O11A 1.931(8) . ?
Cr4A F3A 1.954(5) . ?
Cr4A F4A 1.951(5) . ?
Cr4A O10A 1.962(7) . ?
Cr4A O12A 2.003(8) . ?
Cr4A O13A 1.958(7) . ?
Cr4A O15A 1.943(8) . ?
Cr5A F4A 1.965(6) . ?
Cr5A F5A 1.935(5) . ?
Cr5A O14A 1.937(8) . ?
Cr5A O16A 1.955(8) . ?
Cr5A O17A 1.967(8) . ?
Cr5A O19A 1.980(8) . ?
Cr6A F5A 1.895(5) . ?
Cr6A F6A 1.932(6) . ?
Cr6A O18A 1.918(8) . ?
Cr6A O20A 1.928(7) . ?
Cr6A O21A 1.968(7) . ?
Cr6A O23A 1.973(7) . ?
Cr7A F6A 1.933(5) . ?
Cr7A F7A 1.918(5) . ?
Cr7A O22A 1.925(8) . ?
Cr7A O24A 1.936(7) . ?
Cr7A O25A 1.948(8) . ?
Cr7A O27A 1.941(8) . ?
Cr8A F7A 1.924(5) . ?
Cr8A F8A 1.933(6) . ?
Cr8A O26A 1.929(8) . ?
Cr8A O28A 1.947(8) . ?
Cr8A O29A 1.952(8) . ?
Cr8A O31A 1.975(8) . ?
O1A C1A 1.251(10) . ?
O2A C1A 1.231(10) . ?
C1A C2A 1.503(11) . ?
C2A C3A 1.432(11) . ?
C2A C4A 1.474(12) . ?
C2A C5A 1.494(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 1.240(10) . ?
O4A C6A 1.222(10) . ?
C6A C7A 1.519(11) . ?
C7A C8A 1.462(12) . ?
C7A C9A 1.482(12) . ?
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 H10D 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
O5A C11A 1.242(10) . ?
O6A C11A 1.236(10) . ?
C11A C12A 1.521(11) . ?
C12A C13A 1.462(12) . ?
C12A C14A 1.466(12) . ?
C12A C15A 1.513(12) . ?
C13A H13H 0.9800 . ?
C13A H13I 0.9800 . ?
C13A H13J 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?
C14A H14J 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O7A C16A 1.243(10) . ?
O8A C16A 1.230(9) . ?
C16A C17A 1.515(11) . ?
C17A C18A 1.493(11) . ?
C17A C19A 1.502(12) . ?
C17A C20A 1.469(12) . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
O9A C21A 1.244(9) . ?
O10A C21A 1.220(9) . ?
C21A C22A 1.512(10) . ?
C22A C23A 1.467(11) . ?
C22A C24A 1.493(11) . ?
C22A C25A 1.482(12) . ?
C23A H23D 0.9800 . ?
C23A H23F 0.9800 . ?
C23A H23G 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25F 0.9800 . ?
C25A H25G 0.9800 . ?
O11A C26A 1.265(10) . ?
O12A C26A 1.237(9) . ?
C26A C27A 1.498(10) . ?
C27A C28A 1.504(12) . ?
C27A C29A 1.500(11) . ?
C27A C30A 1.488(11) . ?
C28A H28D 0.9800 . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O13A C31A 1.236(9) . ?
O14A C31A 1.224(9) . ?
C31A C32A 1.524(10) . ?
C32A C33A 1.487(11) . ?
C32A C34A 1.510(11) . ?
C32A C35A 1.503(11) . ?
C33A H33H 0.9800 . ?
C33A H33I 0.9800 . ?
C33A H33J 0.9800 . ?
C34A H34H 0.9800 . ?
C34A H34I 0.9800 . ?
C34A H34J 0.9800 . ?
C35A H35H 0.9800 . ?
C35A H35I 0.9800 . ?
C35A H35J 0.9800 . ?
O15A C36A 1.219(9) . ?
O16A C36A 1.246(9) . ?
C36A C37A 1.510(10) . ?
C37A C38A 1.489(11) . ?
C37A C39A 1.514(12) . ?
C37A C40A 1.496(11) . ?
C38A H38D 0.9800 . ?
C38A H38G 0.9800 . ?
C38A H38H 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40G 0.9800 . ?
C40A H40H 0.9800 . ?
O17A C41A 1.221(10) . ?
O18A C41A 1.237(9) . ?
C41A C42A 1.529(11) . ?
C42A C43A 1.467(12) . ?
C42A C44A 1.515(12) . ?
C42A C45A 1.482(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 H45G 0.9800 . ?
C45A H45H 0.9800 . ?
C45A H45I 0.9800 . ?
O19A C46A 1.233(9) . ?
O20A C46A 1.232(9) . ?
C46A C47A 1.506(10) . ?
C47A C48A 1.474(12) . ?
C47A C49A 1.502(13) . ?
C47A C50A 1.467(12) . ?
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 H50G 0.9800 . ?
C50A H50H 0.9800 . ?
C50A H50I 0.9800 . ?
O21A C51A 1.234(9) . ?
O22A C51A 1.257(9) . ?
C51A C52A 1.506(10) . ?
C52A C53A 1.450(12) . ?
C52A C54A 1.466(12) . ?
C52A C55A 1.492(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 H55G 0.9800 . ?
C55A H55H 0.9800 . ?
C55A H55I 0.9800 . ?
O23A C56A 1.242(9) . ?
O24A C56A 1.245(8) . ?
C56A C57A 1.529(10) . ?
C57A C58A 1.483(10) . ?
C57A C59A 1.521(10) . ?
C57A C60A 1.513(10) . ?
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 H60G 0.9800 . ?
C60A H60H 0.9800 . ?
C60A H60I 0.9800 . ?
O25A C61A 1.245(10) . ?
O26A C61A 1.227(10) . ?
C61A C62A 1.526(11) . ?
C62A C63A 1.470(12) . ?
C62A C64A 1.489(12) . ?
C62A C65A 1.494(12) . ?
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 H65G 0.9800 . ?
C65A H65H 0.9800 . ?
C65A H65I 0.9800 . ?
O27A C66A 1.254(10) . ?
O28A C66A 1.238(10) . ?
C66A C67A 1.508(11) . ?
C67A C68A 1.452(12) . ?
C67A C69A 1.503(12) . ?
C67A C70A 1.504(13) . ?
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 H70G 0.9800 . ?
C70A H70H 0.9800 . ?
C70A H70I 0.9800 . ?
O29A C71A 1.240(10) . ?
O30A C71A 1.233(10) . ?
C71A C72A 1.520(11) . ?
C72A C73A 1.457(12) . ?
C72A C74A 1.478(12) . ?
C72A C75A 1.478(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 H75G 0.9800 . ?
C75A H75H 0.9800 . ?
C75A H75I 0.9800 . ?
O31A C76A 1.252(10) . ?
O32A C76A 1.242(10) . ?
C76A C77A 1.521(10) . ?
C77A C78A 1.503(11) . ?
C77A C79A 1.505(11) . ?
C77A C80A 1.491(11) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79G 0.9800 . ?
C79A H79H 0.9800 . ?
C79A H79I 0.9800 . ?
C80A H80G 0.9800 . ?
C80A H80H 0.9800 . ?
C80A H80I 0.9800 . ?
Cr1C F1C 1.910(6) . ?
Cr1C F8C 1.895(6) . ?
Cr1C O1C 1.946(8) . ?
Cr1C O3C 1.936(8) . ?
Cr1C O30C 1.940(8) . ?
Cr1C O32C 1.920(8) . ?
Cr2C F1C 1.937(6) . ?
Cr2C F2C 1.925(5) . ?
Cr2C O2C 1.931(7) . ?
Cr2C O4C 1.957(8) . ?
Cr2C O5C 1.950(8) . ?
Cr2C O7C 1.908(9) . ?
Cr3C F2C 1.937(5) . ?
Cr3C F3C 1.930(5) . ?
Cr3C O6C 1.934(7) . ?
Cr3C O8C 1.939(9) . ?
Cr3C O9C 1.954(7) . ?
Cr3C O11C 1.966(8) . ?
Cr4C F3C 1.941(6) . ?
Cr4C F4C 1.928(6) . ?
Cr4C O10C 1.951(9) . ?
Cr4C O12C 1.953(9) . ?
Cr4C O13C 1.949(8) . ?
Cr4C O15C 1.908(10) . ?
Cr5C F4C 1.894(6) . ?
Cr5C F5C 1.900(6) . ?
Cr5C O14C 1.910(8) . ?
Cr5C O16C 1.951(10) . ?
Cr5C O17C 1.937(8) . ?
Cr5C O19C 1.943(8) . ?
Cr6C F5C 1.952(6) . ?
Cr6C F6C 1.917(6) . ?
Cr6C O18C 1.966(8) . ?
Cr6C O20C 1.947(8) . ?
Cr6C O21C 1.910(9) . ?
Cr6C O23C 1.949(8) . ?
Cr7C F6C 1.938(5) . ?
Cr7C F7C 1.957(6) . ?
Cr7C O22C 1.961(8) . ?
Cr7C O24C 1.976(8) . ?
Cr7C O25C 1.946(7) . ?
Cr7C O27C 1.973(8) . ?
Cr8C F7C 1.913(6) . ?
Cr8C F8C 1.925(6) . ?
Cr8C O26C 1.951(8) . ?
Cr8C O28C 1.950(8) . ?
Cr8C O29C 1.946(8) . ?
Cr8C O31C 1.975(9) . ?
O1C C1C 1.236(9) . ?
O2C C1C 1.241(9) . ?
C1C C2C 1.523(10) . ?
C2C C3C 1.476(12) . ?
C2C C4C 1.500(12) . ?
C2C C5C 1.479(12) . ?
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 1.253(9) . ?
O4C C6C 1.233(9) . ?
C6C C7C 1.519(11) . ?
C7C C8C 1.502(12) . ?
C7C C9C 1.480(12) . ?
C7C C10C 1.505(12) . ?
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 1.251(9) . ?
O6C C11C 1.226(9) . ?
C11C C12C 1.509(11) . ?
C12C C13C 1.487(12) . ?
C12C C14C 1.474(12) . ?
C12C C15C 1.507(12) . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C13C H13G 0.9800 . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C14C H14G 0.9800 . ?
C15C H15A 0.9800 . ?
C15C H15B 0.9800 . ?
C15C H15C 0.9800 . ?
O7C C16C 1.288(10) . ?
O8C C16C 1.248(10) . ?
C16C C17C 1.514(11) . ?
C17C C18C 1.457(12) . ?
C17C C19C 1.517(12) . ?
C17C C20C 1.488(12) . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 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 1.250(10) . ?
O10C C21C 1.234(10) . ?
C21C C22C 1.516(10) . ?
C22C C23C 1.477(11) . ?
C22C C24C 1.501(11) . ?
C22C C25C 1.491(11) . ?
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 1.252(10) . ?
O12C C26C 1.238(10) . ?
C26C C27C 1.516(11) . ?
C27C C28C 1.504(11) . ?
C27C C29C 1.500(12) . ?
C27C C30C 1.503(11) . ?
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 1.250(10) . ?
O14C C31C 1.239(10) . ?
C31C C32C 1.503(11) . ?
C32C C33C 1.443(12) . ?
C32C C34C 1.536(13) . ?
C32C C35C 1.491(12) . ?
C33C H33E 0.9800 . ?
C33C H33F 0.9800 . ?
C33C H33G 0.9800 . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
C34C H34G 0.9800 . ?
C35C H35E 0.9800 . ?
C35C H35F 0.9800 . ?
C35C H35G 0.9800 . ?
O15C C36C 1.268(11) . ?
O16C C36C 1.249(11) . ?
C36C C37C 1.519(12) . ?
C37C C38C 1.476(12) . ?
C37C C39C 1.508(13) . ?
C37C C40C 1.487(13) . ?
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 1.235(10) . ?
O18C C41C 1.251(10) . ?
C41C C42C 1.517(11) . ?
C42C C43C 1.489(12) . ?
C42C C44C 1.500(12) . ?
C42C C45C 1.494(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 H45D 0.9800 . ?
C45C H45E 0.9800 . ?
C45C H45F 0.9800 . ?
O19C C46C 1.257(9) . ?
O20C C46C 1.235(9) . ?
C46C C47C 1.529(11) . ?
C47C C48C 1.479(11) . ?
C47C C49C 1.508(11) . ?
C47C C50C 1.485(11) . ?
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 H50D 0.9800 . ?
C50C H50E 0.9800 . ?
C50C H50F 0.9800 . ?
O21C C51C 1.240(9) . ?
O22C C51C 1.244(10) . ?
C51C C52C 1.519(11) . ?
C52C C53C 1.464(12) . ?
C52C C54C 1.483(12) . ?
C52C C55C 1.483(12) . ?
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 H55D 0.9800 . ?
C55C H55E 0.9800 . ?
C55C H55F 0.9800 . ?
O23C C56C 1.224(9) . ?
O24C C56C 1.247(9) . ?
C56C C57C 1.504(11) . ?
C57C C58C 1.474(11) . ?
C57C C59C 1.546(12) . ?
C57C C60C 1.474(12) . ?
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 H60D 0.9800 . ?
C60C H60E 0.9800 . ?
C60C H60F 0.9800 . ?
O25C C61C 1.240(10) . ?
O26C C61C 1.227(10) . ?
C61C C62C 1.531(11) . ?
C62C C63C 1.482(12) . ?
C62C C64C 1.485(12) . ?
C62C C65C 1.475(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 H65D 0.9800 . ?
C65C H65E 0.9800 . ?
C65C H65F 0.9800 . ?
O27C C66C 1.249(9) . ?
O28C C66C 1.248(9) . ?
C66C C67C 1.510(10) . ?
C67C C68C 1.482(10) . ?
C67C C69C 1.512(10) . ?
C67C C70C 1.519(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 H70D 0.9800 . ?
C70C H70E 0.9800 . ?
C70C H70F 0.9800 . ?
O29C C71C 1.240(10) . ?
O30C C71C 1.220(10) . ?
C71C C72C 1.523(10) . ?
C72C C73C 1.473(11) . ?
C72C C74C 1.510(12) . ?
C72C C75C 1.493(12) . ?
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 H75D 0.9800 . ?
C75C H75E 0.9800 . ?
C75C H75F 0.9800 . ?
O31C C76C 1.247(9) . ?
O32C C76C 1.251(9) . ?
C76C C77C 1.525(10) . ?
C77C C78C 1.488(11) . ?
C77C C79C 1.493(11) . ?
C77C C80C 1.503(11) . ?
C78C H78A 0.9800 . ?
C78C H78B 0.9800 . ?
C78C H78C 0.9800 . ?
C79C H79D 0.9800 . ?
C79C H79E 0.9800 . ?
C79C H79F 0.9800 . ?
C80C H80D 0.9800 . ?
C80C H80E 0.9800 . ?
C80C H80F 0.9800 . ?
Cu1E Cu2E 2.5725(17) . ?
Cu1E N1E 2.187(8) . ?
Cu1E O6E 1.962(7) . ?
Cu1E O8E 1.946(8) . ?
Cu1E O10E 1.944(8) . ?
Cu1E O12E 1.940(8) . ?
Cu2E N5E 2.170(7) . ?
Cu2E O5E 1.942(7) . ?
Cu2E O7E 1.972(7) . ?
Cu2E O9E 1.935(7) . ?
Cu2E O11E 1.968(7) . ?
Cu3E Cu4E 2.5618(16) . ?
Cu3E N4E 2.162(7) . ?
Cu3E O14E 1.911(7) . ?
Cu3E O16E 1.948(7) . ?
Cu3E O18E 1.956(8) . ?
Cu3E O20E 1.974(6) . ?
Cu4E N2E 2.185(7) 1_455 ?
Cu4E O13E 1.947(8) . ?
Cu4E O15E 1.926(6) . ?
Cu4E O17E 1.976(8) . ?
Cu4E O19E 1.954(7) . ?
C0AP C30 1.3900 . ?
C0AP C77 1.3900 . ?
C0AP C189 1.53(2) . ?
C30 H30 0.9500 . ?
C30 C0A1 1.3900 . ?
C0A1 H0A1 0.9500 . ?
C0A1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C0BB 1.3900 . ?
C0BB H0BG 0.9500 . ?
C0BB C77 1.3900 . ?
C77 H77 0.9500 . ?
O1E C5E 1.361(10) . ?
O1E C6E 1.404(13) . ?
O1E C6F 1.426(16) . ?
O2E C5E 1.187(10) . ?
N1E C1E 1.340(10) . ?
N1E C4E 1.314(11) . ?
N2E C1E 1.351(11) . ?
N2E C2E 1.301(10) . ?
C1E H1E 0.9500 . ?
C2E H2E 0.9500 . ?
C2E C3E 1.379(11) . ?
C3E C4E 1.353(11) . ?
C3E C5E 1.453(12) . ?
C4E H4E 0.9500 . ?
C6E C7E 1.36(2) . ?
C6E C11E 1.36(2) . ?
C7E H7E 0.9500 . ?
C7E C8E 1.308(18) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.358(16) . ?
C9E C10E 1.400(16) . ?
C9E C12E 1.514(14) . ?
C10E H10E 0.9500 . ?
C10E C11E 1.388(19) . ?
C11E H11E 0.9500 . ?
C12E H12A 0.9900 . ?
C12E H12B 0.9900 . ?
C12E C13E 1.412(14) . ?
C13E H13A 0.9900 . ?
C13E H13B 0.9900 . ?
C13E N3E 1.666(14) . ?
N3E H3EA 0.9100 . ?
N3E H3EB 0.9100 . ?
N3E C14E 1.380(13) . ?
C14E H14A 0.9900 . ?
C14E H14B 0.9900 . ?
C14E C15E 1.483(14) . ?
C15E C16E 1.3900 . ?
C15E C20E 1.3900 . ?
C16E H16E 0.9500 . ?
C16E C17E 1.3900 . ?
C17E H17E 0.9500 . ?
C17E C18E 1.3900 . ?
C18E C19E 1.3900 . ?
C18E S21E 1.820(10) . ?
C19E H19E 0.9500 . ?
C19E C20E 1.3900 . ?
C20E H20E 0.9500 . ?
S21E C18 1.800(16) . ?
O3E C26E 1.373(10) . ?
O3E C27E 1.403(15) . ?
O3E C27F 1.397(19) . ?
O4E C26E 1.187(10) . ?
N4E C22E 1.329(10) . ?
N4E C25E 1.336(10) . ?
N5E C22E 1.336(10) . ?
N5E C23E 1.319(10) . ?
C22E H22E 0.9500 . ?
C23E H23E 0.9500 . ?
C23E C24E 1.390(11) . ?
C24E C25E 1.347(11) . ?
C24E C26E 1.452(12) . ?
C25E H25E 0.9500 . ?
C27E C28E 1.37(2) . ?
C27E C32E 1.36(2) . ?
C28E H28E 0.9500 . ?
C28E C29E 1.31(2) . ?
C29E H29E 0.9500 . ?
C29E C30E 1.363(18) . ?
C30E C31E 1.392(18) . ?
C30E C33E 1.534(17) . ?
C31E H31E 0.9500 . ?
C31E C32E 1.38(2) . ?
C32E H32E 0.9500 . ?
C33E H33A 0.9900 . ?
C33E H33B 0.9900 . ?
C33E C34E 1.403(16) . ?
C34E H34A 0.9900 . ?
C34E H34B 0.9900 . ?
C34E N6E 1.705(17) . ?
N6E H6EA 0.9100 . ?
N6E H6EB 0.9100 . ?
N6E C35E 1.411(16) . ?
C35E H35A 0.9900 . ?
C35E H35B 0.9900 . ?
C35E C36E 1.476(16) . ?
C36E C37E 1.3900 . ?
C36E C41E 1.3900 . ?
C37E H37E 0.9500 . ?
C37E C38E 1.3900 . ?
C38E H38E 0.9500 . ?
C38E C39E 1.3900 . ?
C39E C40E 1.3900 . ?
C39E S42E 1.769(12) . ?
C40E H40E 0.9500 . ?
C40E C41E 1.3900 . ?
C41E H41E 0.9500 . ?
S42E C313 1.782(16) . ?
O5E C43E 1.259(9) . ?
O6E C43E 1.254(9) . ?
C43E C44E 1.501(10) . ?
C44E C45E 1.477(11) . ?
C44E C46E 1.479(11) . ?
C44E C47E 1.482(11) . ?
C45E H45A 0.9800 . ?
C45E H45B 0.9800 . ?
C45E H45C 0.9800 . ?
C46E H46A 0.9800 . ?
C46E H46B 0.9800 . ?
C46E H46C 0.9800 . ?
C47E H47A 0.9800 . ?
C47E H47B 0.9800 . ?
C47E H47C 0.9800 . ?
O7E C48E 1.257(9) . ?
O8E C48E 1.251(9) . ?
C48E C49E 1.528(11) . ?
C49E C50E 1.452(12) . ?
C49E C51E 1.503(12) . ?
C49E C52E 1.489(12) . ?
C50E H50A 0.9800 . ?
C50E H50B 0.9800 . ?
C50E H50C 0.9800 . ?
C51E H51A 0.9800 . ?
C51E H51B 0.9800 . ?
C51E H51C 0.9800 . ?
C52E H52A 0.9800 . ?
C52E H52B 0.9800 . ?
C52E H52C 0.9800 . ?
O9E C53E 1.243(9) . ?
O10E C53E 1.232(9) . ?
C53E C54E 1.517(11) . ?
C54E C55E 1.494(12) . ?
C54E C56E 1.512(12) . ?
C54E C57E 1.471(12) . ?
C55E H55A 0.9800 . ?
C55E H55B 0.9800 . ?
C55E H55C 0.9800 . ?
C56E H56A 0.9800 . ?
C56E H56B 0.9800 . ?
C56E H56C 0.9800 . ?
C57E H57A 0.9800 . ?
C57E H57B 0.9800 . ?
C57E H57C 0.9800 . ?
O11E C58E 1.257(9) . ?
O12E C58E 1.243(9) . ?
C58E C59E 1.526(10) . ?
C59E C60E 1.485(11) . ?
C59E C61E 1.492(12) . ?
C59E C62E 1.498(12) . ?
C60E H60A 0.9800 . ?
C60E H60B 0.9800 . ?
C60E H60C 0.9800 . ?
C61E H61A 0.9800 . ?
C61E H61B 0.9800 . ?
C61E H61C 0.9800 . ?
C62E H62A 0.9800 . ?
C62E H62B 0.9800 . ?
C62E H62C 0.9800 . ?
O13E C63E 1.274(9) . ?
O14E C63E 1.240(9) . ?
C63E C64E 1.514(10) . ?
C64E C65E 1.491(11) . ?
C64E C66E 1.503(11) . ?
C64E C67E 1.503(11) . ?
C65E H65A 0.9800 . ?
C65E H65B 0.9800 . ?
C65E H65C 0.9800 . ?
C66E H66A 0.9800 . ?
C66E H66B 0.9800 . ?
C66E H66C 0.9800 . ?
C67E H67A 0.9800 . ?
C67E H67B 0.9800 . ?
C67E H67C 0.9800 . ?
O15E C68E 1.249(9) . ?
O16E C68E 1.242(9) . ?
C68E C69E 1.520(10) . ?
C69E C70E 1.458(12) . ?
C69E C71E 1.472(12) . ?
C69E C72E 1.470(12) . ?
C70E H70A 0.9800 . ?
C70E H70B 0.9800 . ?
C70E H70C 0.9800 . ?
C71E H71A 0.9800 . ?
C71E H71B 0.9800 . ?
C71E H71C 0.9800 . ?
C72E H72A 0.9800 . ?
C72E H72B 0.9800 . ?
C72E H72C 0.9800 . ?
O17E C73E 1.243(10) . ?
O18E C73E 1.248(10) . ?
C73E C74E 1.512(11) . ?
C74E C75E 1.479(11) . ?
C74E C76E 1.474(12) . ?
C74E C77E 1.496(12) . ?
C75E H75A 0.9800 . ?
C75E H75B 0.9800 . ?
C75E H75C 0.9800 . ?
C76E H76A 0.9800 . ?
C76E H76B 0.9800 . ?
C76E H76C 0.9800 . ?
C77E H77A 0.9800 . ?
C77E H77B 0.9800 . ?
C77E H77C 0.9800 . ?
O19E C78E 1.247(9) . ?
O20E C78E 1.245(8) . ?
C78E C79E 1.518(10) . ?
C79E C80E 1.499(11) . ?
C79E C81E 1.495(10) . ?
C79E C82E 1.492(11) . ?
C80E H80A 0.9800 . ?
C80E H80B 0.9800 . ?
C80E H80C 0.9800 . ?
C81E H81A 0.9800 . ?
C81E H81B 0.9800 . ?
C81E H81C 0.9800 . ?
C82E H82A 0.9800 . ?
C82E H82B 0.9800 . ?
C82E H82C 0.9800 . ?
C0AQ H0AA 0.9800 . ?
C0AQ H0AB 0.9800 . ?
C0AQ H0AC 0.9800 . ?
C0AQ C080 1.51(2) . ?
C080 C0BJ 1.3900 . ?
C080 C076 1.3900 . ?
C0BJ H0BJ 0.9500 . ?
C0BJ C06Z 1.3900 . ?
C06Z H06Z 0.9500 . ?
C06Z C08S 1.3900 . ?
C08S H08S 0.9500 . ?
C08S C092 1.3900 . ?
C092 H092 0.9500 . ?
C092 C076 1.3900 . ?
C076 H076 0.9500 . ?
C084 C07W 1.3900 . ?
C084 C08L 1.3900 . ?
C084 C7 1.467(17) . ?
C07W H07W 0.9500 . ?
C07W C07V 1.3900 . ?
C07V H07V 0.9500 . ?
C07V C09W 1.3900 . ?
C09W H09W 0.9500 . ?
C09W C0AY 1.3900 . ?
C0AY H0AY 0.9500 . ?
C0AY C08L 1.3900 . ?
C08L H08L 0.9500 . ?
C0B0 H0BH 0.9800 . ?
C0B0 H0BI 0.9800 . ?
C0B0 H0BK 0.9800 . ?
C0B0 C183 1.551(17) . ?
C0B5 H0BA 0.9800 . ?
C0B5 H0BB 0.9800 . ?
C0B5 H0BC 0.9800 . ?
C0B5 C81 1.39(4) . ?
C04Y H04Y 0.9500 . ?
C04Y C05B 1.317(14) . ?
C04Y C058 1.353(15) . ?
C05B H05B 0.9500 . ?
C05B C81 1.399(15) . ?
C058 H058 0.9500 . ?
C058 C83 1.398(17) . ?
C81 H81 0.9500 . ?
C81 C82 1.387(16) . ?
C82 H82 0.9500 . ?
C82 C83 1.363(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.46(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C0B6 H0BD 0.9800 . ?
C0B6 H0BE 0.9800 . ?
C0B6 H0BF 0.9800 . ?
C0B6 C081 1.44(3) . ?
C05X H05X 0.9500 . ?
C05X C06M 1.394(18) . ?
C05X C06O 1.359(17) . ?
C06G C06O 1.383(19) . ?
C06G C06R 1.327(18) . ?
C06G C1 1.43(3) . ?
C06M H06M 0.9500 . ?
C06M C081 1.400(19) . ?
C06O H06O 0.9500 . ?
C06R H06R 0.9500 . ?
C06R C081 1.325(18) . ?
C0BK C09Q 1.3900 . ?
C0BK C0BL 1.3900 . ?
C0BK C38 1.54(2) . ?
C09Q H09Q 0.9500 . ?
C09Q C098 1.3900 . ?
C098 H098 0.9500 . ?
C098 C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C09R 1.3900 . ?
C09R H09R 0.9500 . ?
C09R C0BL 1.3900 . ?
C0BL H0BL 0.9500 . ?
C6F C7F 1.39(2) . ?
C6F C11F 1.35(3) . ?
C7F H7F 0.9500 . ?
C7F C8F 1.32(2) . ?
C8F H8F 0.9500 . ?
C8F C9F 1.383(19) . ?
C9F C10F 1.40(2) . ?
C9F C12F 1.532(18) . ?
C10F H10F 0.9500 . ?
C10F C11F 1.38(2) . ?
C11F H11F 0.9500 . ?
C12F H12C 0.9900 . ?
C12F H12D 0.9900 . ?
C12F C13F 1.360(18) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C13F N3F 1.710(18) . ?
N3F H3FA 0.9100 . ?
N3F H3FB 0.9100 . ?
N3F C14F 1.391(16) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C14F C15F 1.456(16) . ?
C15F C16F 1.3900 . ?
C15F C20F 1.3900 . ?
C16F H16F 0.9500 . ?
C16F C17F 1.3900 . ?
C17F H17F 0.9500 . ?
C17F C18F 1.3900 . ?
C18F C19F 1.3900 . ?
C18F S21F 1.796(13) . ?
C19F H19F 0.9500 . ?
C19F C20F 1.3900 . ?
C20F H20F 0.9500 . ?
S21F C79 1.778(17) . ?
C27F C28F 1.38(2) . ?
C27F C32F 1.35(2) . ?
C28F H28F 0.9500 . ?
C28F C29F 1.31(2) . ?
C29F H29F 0.9500 . ?
C29F C30F 1.370(18) . ?
C30F C31F 1.398(18) . ?
C30F C33F 1.529(17) . ?
C31F H31F 0.9500 . ?
C31F C32F 1.38(2) . ?
C32F H32F 0.9500 . ?
C33F H33C 0.9900 . ?
C33F H33D 0.9900 . ?
C33F C34F 1.388(16) . ?
C34F H34C 0.9900 . ?
C34F H34D 0.9900 . ?
C34F N6F 1.727(17) . ?
N6F H6FA 0.9100 . ?
N6F H6FB 0.9100 . ?
N6F C35F 1.385(16) . ?
C35F H35C 0.9900 . ?
C35F H35D 0.9900 . ?
C35F C36F 1.462(15) . ?
C36F C37F 1.3900 . ?
C36F C41F 1.3900 . ?
C37F H37F 0.9500 . ?
C37F C38F 1.3900 . ?
C38F H38F 0.9500 . ?
C38F C39F 1.3900 . ?
C39F C40F 1.3900 . ?
C39F S42F 1.769(12) . ?
C40F H40F 0.9500 . ?
C40F C41F 1.3900 . ?
C41F H41F 0.9500 . ?
S42F C93 1.803(17) . ?
C183 C0AK 1.3900 . ?
C183 C0A4 1.3900 . ?
C0AK H0AK 0.9500 . ?
C0AK C160 1.3900 . ?
C160 H160 0.9500 . ?
C160 C0B3 1.3900 . ?
C0B3 H0B3 0.9500 . ?
C0B3 C170 1.3900 . ?
C170 H170 0.9500 . ?
C170 C0A4 1.3900 . ?
C0A4 H0A4 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C189 H18L 0.9800 . ?
C38 H38I 0.9800 . ?
C38 H38J 0.9800 . ?
C38 H38K 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C313 H31A 0.9800 . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
O1S H1S 0.8201 . ?
O1S C1S 1.250(14) . ?
O2S C1S 1.246(14) . ?
C1S C2S 1.509(14) . ?
C2S C3S 1.478(14) . ?
C2S C4S 1.494(14) . ?
C2S C5S 1.481(14) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C3 C8 1.3900 . ?
C3 C4 1.3900 . ?
C3 C0AR 1.54(2) . ?
C8 H8 0.9500 . ?
C8 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C08T 1.3900 . ?
C08T H08T 0.9500 . ?
C08T C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C0AR H0AD 0.9800 . ?
C0AR H0AE 0.9800 . ?
C0AR H0AF 0.9800 . ?
C9 C10 1.3900 . ?
C9 C11 1.3900 . ?
C9 C12 1.57(2) . ?
C10 H10 0.9500 . ?
C10 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C0BC 1.3900 . ?
C0BC H0BM 0.9500 . ?
C0BC C11 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 H12G 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
F1A Cr1A F8A 88.2(2) . . ?
F1A Cr1A O1A 93.5(3) . . ?
F1A Cr1A O3A 90.0(3) . . ?
F1A Cr1A O30A 178.7(4) . . ?
F1A Cr1A O32A 90.7(3) . . ?
F8A Cr1A O1A 177.8(3) . . ?
F8A Cr1A O3A 89.9(3) . . ?
F8A Cr1A O30A 91.1(3) . . ?
F8A Cr1A O32A 91.8(3) . . ?
O1A Cr1A O3A 91.5(4) . . ?
O1A Cr1A O30A 87.2(3) . . ?
O1A Cr1A O32A 86.8(4) . . ?
O3A Cr1A O32A 178.2(4) . . ?
O30A Cr1A O3A 88.9(4) . . ?
O30A Cr1A O32A 90.4(4) . . ?
F1A Cr2A O2A 92.0(4) . . ?
F1A Cr2A O7A 89.5(4) . . ?
F2A Cr2A F1A 89.6(2) . . ?
F2A Cr2A O2A 178.3(4) . . ?
F2A Cr2A O4A 88.7(4) . . ?
F2A Cr2A O5A 91.8(4) . . ?
F2A Cr2A O7A 93.0(3) . . ?
O4A Cr2A F1A 91.1(3) . . ?
O4A Cr2A O2A 90.7(5) . . ?
O4A Cr2A O5A 88.2(5) . . ?
O4A Cr2A O7A 178.2(4) . . ?
O5A Cr2A F1A 178.5(3) . . ?
O5A Cr2A O2A 86.6(4) . . ?
O5A Cr2A O7A 91.2(5) . . ?
O7A Cr2A O2A 87.6(5) . . ?
F2A Cr3A O6A 92.1(3) . . ?
F2A Cr3A O8A 90.3(3) . . ?
F2A Cr3A O11A 90.4(3) . . ?
F3A Cr3A F2A 88.6(2) . . ?
F3A Cr3A O6A 179.2(4) . . ?
F3A Cr3A O8A 90.2(3) . . ?
F3A Cr3A O9A 92.7(3) . . ?
F3A Cr3A O11A 92.3(3) . . ?
O6A Cr3A O8A 89.4(3) . . ?
O9A Cr3A F2A 177.8(3) . . ?
O9A Cr3A O6A 86.6(4) . . ?
O9A Cr3A O8A 88.0(4) . . ?
O9A Cr3A O11A 91.3(4) . . ?
O11A Cr3A O6A 88.1(4) . . ?
O11A Cr3A O8A 177.4(3) . . ?
F3A Cr4A O10A 92.8(3) . . ?
F3A Cr4A O12A 89.7(3) . . ?
F3A Cr4A O13A 179.2(3) . . ?
F4A Cr4A F3A 88.5(2) . . ?
F4A Cr4A O10A 178.5(3) . . ?
F4A Cr4A O12A 90.7(3) . . ?
F4A Cr4A O13A 92.0(3) . . ?
O10A Cr4A O12A 90.1(3) . . ?
O13A Cr4A O10A 86.8(3) . . ?
O13A Cr4A O12A 89.6(3) . . ?
O15A Cr4A F3A 90.7(3) . . ?
O15A Cr4A F4A 91.6(3) . . ?
O15A Cr4A O10A 87.6(3) . . ?
O15A Cr4A O12A 177.7(3) . . ?
O15A Cr4A O13A 90.0(4) . . ?
F4A Cr5A O17A 179.0(3) . . ?
F4A Cr5A O19A 91.0(3) . . ?
F5A Cr5A F4A 88.4(2) . . ?
F5A Cr5A O14A 178.3(3) . . ?
F5A Cr5A O16A 90.7(3) . . ?
F5A Cr5A O17A 90.7(3) . . ?
F5A Cr5A O19A 89.7(3) . . ?
O14A Cr5A F4A 92.5(3) . . ?
O14A Cr5A O16A 90.7(4) . . ?
O14A Cr5A O17A 88.5(4) . . ?
O14A Cr5A O19A 88.8(4) . . ?
O16A Cr5A F4A 91.3(3) . . ?
O16A Cr5A O17A 88.4(4) . . ?
O16A Cr5A O19A 177.6(4) . . ?
O17A Cr5A O19A 89.2(4) . . ?
F5A Cr6A F6A 87.9(2) . . ?
F5A Cr6A O18A 93.1(3) . . ?
F5A Cr6A O20A 92.0(3) . . ?
F5A Cr6A O21A 178.6(3) . . ?
F5A Cr6A O23A 89.0(3) . . ?
F6A Cr6A O21A 91.2(3) . . ?
F6A Cr6A O23A 91.4(3) . . ?
O18A Cr6A F6A 178.8(3) . . ?
O18A Cr6A O20A 90.0(3) . . ?
O18A Cr6A O21A 87.9(3) . . ?
O18A Cr6A O23A 87.9(3) . . ?
O20A Cr6A F6A 90.6(3) . . ?
O20A Cr6A O21A 89.1(3) . . ?
O20A Cr6A O23A 177.8(3) . . ?
O21A Cr6A O23A 89.9(3) . . ?
F6A Cr7A O24A 91.1(2) . . ?
F6A Cr7A O25A 178.4(3) . . ?
F6A Cr7A O27A 90.7(3) . . ?
F7A Cr7A F6A 89.4(2) . . ?
F7A Cr7A O22A 177.5(3) . . ?
F7A Cr7A O24A 89.1(3) . . ?
F7A Cr7A O25A 92.1(3) . . ?
F7A Cr7A O27A 92.0(3) . . ?
O22A Cr7A F6A 93.0(3) . . ?
O22A Cr7A O24A 90.2(3) . . ?
O22A Cr7A O25A 85.5(3) . . ?
O22A Cr7A O27A 88.5(3) . . ?
O24A Cr7A O25A 88.6(3) . . ?
O24A Cr7A O27A 177.9(3) . . ?
O27A Cr7A O25A 89.6(4) . . ?
F7A Cr8A F8A 88.9(2) . . ?
F7A Cr8A O26A 92.7(3) . . ?
F7A Cr8A O28A 91.1(3) . . ?
F7A Cr8A O29A 178.7(3) . . ?
F7A Cr8A O31A 90.0(3) . . ?
F8A Cr8A O28A 89.3(3) . . ?
F8A Cr8A O29A 92.3(3) . . ?
F8A Cr8A O31A 91.3(3) . . ?
O26A Cr8A F8A 178.5(3) . . ?
O26A Cr8A O28A 90.7(4) . . ?
O26A Cr8A O29A 86.2(4) . . ?
O26A Cr8A O31A 88.7(4) . . ?
O28A Cr8A O29A 88.4(4) . . ?
O28A Cr8A O31A 178.8(3) . . ?
O29A Cr8A O31A 90.5(4) . . ?
Cr1A F1A Cr2A 123.1(3) . . ?
Cr2A F2A Cr3A 123.5(3) . . ?
Cr3A F3A Cr4A 121.9(3) . . ?
Cr4A F4A Cr5A 121.2(3) . . ?
Cr6A F5A Cr5A 124.4(3) . . ?
Cr6A F6A Cr7A 122.9(3) . . ?
Cr7A F7A Cr8A 122.7(3) . . ?
Cr1A F8A Cr8A 123.5(3) . . ?
C1A O1A Cr1A 135.2(7) . . ?
C1A O2A Cr2A 132.8(8) . . ?
O1A C1A C2A 117.8(10) . . ?
O2A C1A O1A 125.3(9) . . ?
O2A C1A C2A 116.9(10) . . ?
C3A C2A C1A 113.6(10) . . ?
C3A C2A C4A 110.7(13) . . ?
C3A C2A C5A 111.0(15) . . ?
C4A C2A C1A 111.5(12) . . ?
C4A C2A C5A 104.1(14) . . ?
C5A C2A C1A 105.5(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 131.8(7) . . ?
C6A O4A Cr2A 137.6(9) . . ?
O3A C6A C7A 117.8(11) . . ?
O4A C6A O3A 124.9(11) . . ?
O4A C6A C7A 117.3(11) . . ?
C8A C7A C6A 110.0(12) . . ?
C8A C7A C9A 110.5(15) . . ?
C8A C7A C10A 109.8(14) . . ?
C9A C7A C6A 109.4(11) . . ?
C9A C7A C10A 105.7(14) . . ?
C10A C7A C6A 111.4(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 H10D 109.5 . . ?
C7A C10A H10G 109.5 . . ?
C7A C10A H10H 109.5 . . ?
H10D C10A H10G 109.5 . . ?
H10D C10A H10H 109.5 . . ?
H10G C10A H10H 109.5 . . ?
C11A O5A Cr2A 135.1(8) . . ?
C11A O6A Cr3A 135.4(7) . . ?
O5A C11A C12A 118.5(11) . . ?
O6A C11A O5A 123.1(10) . . ?
O6A C11A C12A 118.0(10) . . ?
C13A C12A C11A 109.4(11) . . ?
C13A C12A C14A 114.9(14) . . ?
C13A C12A C15A 108.5(13) . . ?
C14A C12A C11A 109.2(11) . . ?
C14A C12A C15A 105.2(14) . . ?
C15A C12A C11A 109.4(11) . . ?
C12A C13A H13H 109.5 . . ?
C12A C13A H13I 109.5 . . ?
C12A C13A H13J 109.5 . . ?
H13H C13A H13I 109.5 . . ?
H13H C13A H13J 109.5 . . ?
H13I C13A H13J 109.5 . . ?
C12A C14A H14H 109.5 . . ?
C12A C14A H14I 109.5 . . ?
C12A C14A H14J 109.5 . . ?
H14H C14A H14I 109.5 . . ?
H14H C14A H14J 109.5 . . ?
H14I C14A H14J 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 134.4(7) . . ?
C16A O8A Cr3A 133.9(7) . . ?
O7A C16A C17A 113.3(10) . . ?
O8A C16A O7A 125.9(10) . . ?
O8A C16A C17A 120.8(10) . . ?
C18A C17A C16A 111.7(9) . . ?
C18A C17A C19A 108.6(12) . . ?
C19A C17A C16A 107.7(11) . . ?
C20A C17A C16A 110.4(11) . . ?
C20A C17A C18A 108.5(12) . . ?
C20A C17A C19A 109.9(12) . . ?
C17A C18A H18G 109.5 . . ?
C17A C18A H18H 109.5 . . ?
C17A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19G 109.5 . . ?
C17A C19A H19H 109.5 . . ?
H19D C19A H19G 109.5 . . ?
H19D C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20G 109.5 . . ?
C17A C20A H20H 109.5 . . ?
H20D C20A H20G 109.5 . . ?
H20D C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C21A O9A Cr3A 132.1(7) . . ?
C21A O10A Cr4A 135.9(6) . . ?
O9A C21A C22A 116.9(8) . . ?
O10A C21A O9A 125.7(8) . . ?
O10A C21A C22A 117.4(9) . . ?
C23A C22A C21A 110.7(9) . . ?
C23A C22A C24A 109.8(12) . . ?
C23A C22A C25A 111.6(12) . . ?
C24A C22A C21A 108.8(9) . . ?
C25A C22A C21A 107.7(10) . . ?
C25A C22A C24A 108.1(12) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23F 109.5 . . ?
C22A C23A H23G 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23D C23A H23G 109.5 . . ?
H23F C23A H23G 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25F 109.5 . . ?
C22A C25A H25G 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25D C25A H25G 109.5 . . ?
H25F C25A H25G 109.5 . . ?
C26A O11A Cr3A 138.0(7) . . ?
C26A O12A Cr4A 132.1(7) . . ?
O11A C26A C27A 115.8(9) . . ?
O12A C26A O11A 123.0(9) . . ?
O12A C26A C27A 120.7(9) . . ?
C26A C27A C28A 109.4(10) . . ?
C26A C27A C29A 111.2(10) . . ?
C29A C27A C28A 109.1(11) . . ?
C30A C27A C26A 111.3(10) . . ?
C30A C27A C28A 106.1(12) . . ?
C30A C27A C29A 109.6(11) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
H28D C28A H28G 109.5 . . ?
H28D C28A H28H 109.5 . . ?
H28G C28A H28H 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29G 109.5 . . ?
C27A C29A H29H 109.5 . . ?
H29D C29A H29G 109.5 . . ?
H29D C29A H29H 109.5 . . ?
H29G C29A H29H 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 135.8(6) . . ?
C31A O14A Cr5A 137.1(7) . . ?
O13A C31A C32A 117.2(8) . . ?
O14A C31A O13A 124.1(8) . . ?
O14A C31A C32A 118.8(8) . . ?
C33A C32A C31A 109.7(8) . . ?
C33A C32A C34A 110.1(10) . . ?
C33A C32A C35A 112.0(10) . . ?
C34A C32A C31A 109.9(9) . . ?
C35A C32A C31A 106.0(9) . . ?
C35A C32A C34A 109.1(9) . . ?
C32A C33A H33H 109.5 . . ?
C32A C33A H33I 109.5 . . ?
C32A C33A H33J 109.5 . . ?
H33H C33A H33I 109.5 . . ?
H33H C33A H33J 109.5 . . ?
H33I C33A H33J 109.5 . . ?
C32A C34A H34H 109.5 . . ?
C32A C34A H34I 109.5 . . ?
C32A C34A H34J 109.5 . . ?
H34H C34A H34I 109.5 . . ?
H34H C34A H34J 109.5 . . ?
H34I C34A H34J 109.5 . . ?
C32A C35A H35H 109.5 . . ?
C32A C35A H35I 109.5 . . ?
C32A C35A H35J 109.5 . . ?
H35H C35A H35I 109.5 . . ?
H35H C35A H35J 109.5 . . ?
H35I C35A H35J 109.5 . . ?
C36A O15A Cr4A 136.6(7) . . ?
C36A O16A Cr5A 133.5(8) . . ?
O15A C36A O16A 124.5(9) . . ?
O15A C36A C37A 119.8(9) . . ?
O16A C36A C37A 115.6(9) . . ?
C36A C37A C39A 104.9(10) . . ?
C38A C37A C36A 111.3(9) . . ?
C38A C37A C39A 111.6(11) . . ?
C38A C37A C40A 109.2(11) . . ?
C40A C37A C36A 111.2(9) . . ?
C40A C37A C39A 108.6(12) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38G 109.5 . . ?
C37A C38A H38H 109.5 . . ?
H38D C38A H38G 109.5 . . ?
H38D C38A H38H 109.5 . . ?
H38G C38A H38H 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 H40G 109.5 . . ?
C37A C40A H40H 109.5 . . ?
H40D C40A H40G 109.5 . . ?
H40D C40A H40H 109.5 . . ?
H40G C40A H40H 109.5 . . ?
C41A O17A Cr5A 135.8(7) . . ?
C41A O18A Cr6A 136.0(7) . . ?
O17A C41A O18A 124.5(9) . . ?
O17A C41A C42A 117.8(9) . . ?
O18A C41A C42A 117.7(9) . . ?
C43A C42A C41A 110.4(10) . . ?
C43A C42A C44A 108.9(14) . . ?
C43A C42A C45A 112.3(13) . . ?
C44A C42A C41A 105.4(11) . . ?
C45A C42A C41A 110.7(11) . . ?
C45A C42A C44A 108.8(13) . . ?
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 H45G 109.5 . . ?
C42A C45A H45H 109.5 . . ?
C42A C45A H45I 109.5 . . ?
H45G C45A H45H 109.5 . . ?
H45G C45A H45I 109.5 . . ?
H45H C45A H45I 109.5 . . ?
C46A O19A Cr5A 135.5(7) . . ?
C46A O20A Cr6A 133.4(7) . . ?
O19A C46A C47A 115.5(9) . . ?
O20A C46A O19A 125.8(9) . . ?
O20A C46A C47A 117.9(9) . . ?
C48A C47A C46A 111.3(10) . . ?
C48A C47A C49A 110.8(14) . . ?
C49A C47A C46A 107.1(11) . . ?
C50A C47A C46A 109.1(11) . . ?
C50A C47A C48A 112.5(13) . . ?
C50A C47A C49A 105.8(14) . . ?
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 H50G 109.5 . . ?
C47A C50A H50H 109.5 . . ?
C47A C50A H50I 109.5 . . ?
H50G C50A H50H 109.5 . . ?
H50G C50A H50I 109.5 . . ?
H50H C50A H50I 109.5 . . ?
C51A O21A Cr6A 131.5(6) . . ?
C51A O22A Cr7A 135.3(7) . . ?
O21A C51A O22A 126.3(9) . . ?
O21A C51A C52A 117.6(9) . . ?
O22A C51A C52A 115.6(9) . . ?
C53A C52A C51A 111.0(10) . . ?
C53A C52A C54A 110.8(14) . . ?
C53A C52A C55A 107.8(13) . . ?
C54A C52A C51A 106.8(10) . . ?
C54A C52A C55A 108.0(13) . . ?
C55A C52A C51A 112.4(10) . . ?
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 H55G 109.5 . . ?
C52A C55A H55H 109.5 . . ?
C52A C55A H55I 109.5 . . ?
H55G C55A H55H 109.5 . . ?
H55G C55A H55I 109.5 . . ?
H55H C55A H55I 109.5 . . ?
C56A O23A Cr6A 137.1(6) . . ?
C56A O24A Cr7A 132.4(6) . . ?
O23A C56A O24A 123.9(8) . . ?
O23A C56A C57A 116.2(8) . . ?
O24A C56A C57A 119.8(8) . . ?
C58A C57A C56A 109.4(8) . . ?
C58A C57A C59A 111.6(8) . . ?
C58A C57A C60A 111.3(8) . . ?
C59A C57A C56A 107.2(7) . . ?
C60A C57A C56A 106.6(7) . . ?
C60A C57A C59A 110.5(8) . . ?
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 H60G 109.5 . . ?
C57A C60A H60H 109.5 . . ?
C57A C60A H60I 109.5 . . ?
H60G C60A H60H 109.5 . . ?
H60G C60A H60I 109.5 . . ?
H60H C60A H60I 109.5 . . ?
C61A O25A Cr7A 132.7(7) . . ?
C61A O26A Cr8A 136.8(7) . . ?
O25A C61A C62A 115.4(10) . . ?
O26A C61A O25A 124.6(10) . . ?
O26A C61A C62A 119.8(10) . . ?
C63A C62A C61A 111.3(11) . . ?
C63A C62A C64A 108.7(13) . . ?
C63A C62A C65A 110.8(13) . . ?
C64A C62A C61A 107.3(10) . . ?
C64A C62A C65A 109.3(13) . . ?
C65A C62A C61A 109.4(10) . . ?
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 H65G 109.5 . . ?
C62A C65A H65H 109.5 . . ?
C62A C65A H65I 109.5 . . ?
H65G C65A H65H 109.5 . . ?
H65G C65A H65I 109.5 . . ?
H65H C65A H65I 109.5 . . ?
C66A O27A Cr7A 136.4(7) . . ?
C66A O28A Cr8A 132.3(7) . . ?
O27A C66A C67A 119.6(9) . . ?
O28A C66A O27A 124.5(9) . . ?
O28A C66A C67A 113.9(9) . . ?
C68A C67A C66A 109.4(10) . . ?
C68A C67A C69A 110.9(13) . . ?
C68A C67A C70A 111.4(14) . . ?
C69A C67A C66A 111.2(10) . . ?
C69A C67A C70A 105.9(13) . . ?
C70A C67A C66A 108.0(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 H70G 109.5 . . ?
C67A C70A H70H 109.5 . . ?
C67A C70A H70I 109.5 . . ?
H70G C70A H70H 109.5 . . ?
H70G C70A H70I 109.5 . . ?
H70H C70A H70I 109.5 . . ?
C71A O29A Cr8A 134.9(7) . . ?
C71A O30A Cr1A 132.4(8) . . ?
O29A C71A C72A 117.4(10) . . ?
O30A C71A O29A 126.2(10) . . ?
O30A C71A C72A 116.4(10) . . ?
C73A C72A C71A 110.6(10) . . ?
C73A C72A C74A 112.6(15) . . ?
C73A C72A C75A 111.9(14) . . ?
C74A C72A C71A 108.4(11) . . ?
C74A C72A C75A 106.7(14) . . ?
C75A C72A C71A 106.4(11) . . ?
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 H75G 109.5 . . ?
C72A C75A H75H 109.5 . . ?
C72A C75A H75I 109.5 . . ?
H75G C75A H75H 109.5 . . ?
H75G C75A H75I 109.5 . . ?
H75H C75A H75I 109.5 . . ?
C76A O31A Cr8A 129.1(8) . . ?
C76A O32A Cr1A 136.4(7) . . ?
O31A C76A C77A 117.7(10) . . ?
O32A C76A O31A 126.3(10) . . ?
O32A C76A C77A 116.0(9) . . ?
C78A C77A C76A 110.6(9) . . ?
C78A C77A C79A 109.6(10) . . ?
C79A C77A C76A 106.5(9) . . ?
C80A C77A C76A 110.5(9) . . ?
C80A C77A C78A 109.5(10) . . ?
C80A C77A C79A 110.0(10) . . ?
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 H79G 109.5 . . ?
C77A C79A H79H 109.5 . . ?
C77A C79A H79I 109.5 . . ?
H79G C79A H79H 109.5 . . ?
H79G C79A H79I 109.5 . . ?
H79H C79A H79I 109.5 . . ?
C77A C80A H80G 109.5 . . ?
C77A C80A H80H 109.5 . . ?
C77A C80A H80I 109.5 . . ?
H80G C80A H80H 109.5 . . ?
H80G C80A H80I 109.5 . . ?
H80H C80A H80I 109.5 . . ?
F1C Cr1C O1C 91.1(3) . . ?
F1C Cr1C O3C 91.1(3) . . ?
F1C Cr1C O30C 178.6(3) . . ?
F1C Cr1C O32C 90.3(3) . . ?
F8C Cr1C F1C 89.5(2) . . ?
F8C Cr1C O1C 177.7(3) . . ?
F8C Cr1C O3C 89.9(3) . . ?
F8C Cr1C O30C 91.4(3) . . ?
F8C Cr1C O32C 91.2(3) . . ?
O3C Cr1C O1C 92.3(4) . . ?
O3C Cr1C O30C 87.9(4) . . ?
O30C Cr1C O1C 88.0(3) . . ?
O32C Cr1C O1C 86.6(3) . . ?
O32C Cr1C O3C 178.2(4) . . ?
O32C Cr1C O30C 90.7(4) . . ?
F1C Cr2C O4C 91.1(3) . . ?
F1C Cr2C O5C 178.9(3) . . ?
F2C Cr2C F1C 89.2(2) . . ?
F2C Cr2C O2C 178.4(4) . . ?
F2C Cr2C O4C 90.6(3) . . ?
F2C Cr2C O5C 91.8(3) . . ?
O2C Cr2C F1C 90.7(3) . . ?
O2C Cr2C O4C 91.0(4) . . ?
O2C Cr2C O5C 88.3(3) . . ?
O5C Cr2C O4C 89.5(4) . . ?
O7C Cr2C F1C 88.6(3) . . ?
O7C Cr2C F2C 91.2(3) . . ?
O7C Cr2C O2C 87.2(4) . . ?
O7C Cr2C O4C 178.2(3) . . ?
O7C Cr2C O5C 90.9(4) . . ?
F2C Cr3C O8C 90.3(3) . . ?
F2C Cr3C O9C 177.7(3) . . ?
F2C Cr3C O11C 90.3(3) . . ?
F3C Cr3C F2C 90.2(2) . . ?
F3C Cr3C O6C 177.7(3) . . ?
F3C Cr3C O8C 89.0(3) . . ?
F3C Cr3C O9C 90.9(3) . . ?
F3C Cr3C O11C 92.5(3) . . ?
O6C Cr3C F2C 92.1(3) . . ?
O6C Cr3C O8C 91.3(4) . . ?
O6C Cr3C O9C 86.9(3) . . ?
O6C Cr3C O11C 87.1(4) . . ?
O8C Cr3C O9C 87.6(4) . . ?
O8C Cr3C O11C 178.4(4) . . ?
O9C Cr3C O11C 91.8(3) . . ?
F3C Cr4C O10C 93.9(3) . . ?
F3C Cr4C O12C 90.9(3) . . ?
F3C Cr4C O13C 176.9(4) . . ?
F4C Cr4C F3C 89.0(2) . . ?
F4C Cr4C O10C 177.0(3) . . ?
F4C Cr4C O12C 91.4(3) . . ?
F4C Cr4C O13C 90.7(3) . . ?
O10C Cr4C O12C 89.4(4) . . ?
O13C Cr4C O10C 86.4(4) . . ?
O13C Cr4C O12C 86.0(4) . . ?
O15C Cr4C F3C 91.5(4) . . ?
O15C Cr4C F4C 90.7(3) . . ?
O15C Cr4C O10C 88.4(4) . . ?
O15C Cr4C O12C 176.8(4) . . ?
O15C Cr4C O13C 91.6(5) . . ?
F4C Cr5C F5C 87.2(2) . . ?
F4C Cr5C O14C 92.6(3) . . ?
F4C Cr5C O16C 91.6(3) . . ?
F4C Cr5C O17C 179.3(4) . . ?
F4C Cr5C O19C 88.7(3) . . ?
F5C Cr5C O14C 179.2(4) . . ?
F5C Cr5C O16C 89.9(3) . . ?
F5C Cr5C O17C 92.3(3) . . ?
F5C Cr5C O19C 92.6(3) . . ?
O14C Cr5C O16C 89.3(4) . . ?
O14C Cr5C O17C 87.9(3) . . ?
O14C Cr5C O19C 88.2(4) . . ?
O17C Cr5C O16C 89.0(4) . . ?
O17C Cr5C O19C 90.8(4) . . ?
O19C Cr5C O16C 177.5(4) . . ?
F5C Cr6C O18C 92.1(3) . . ?
F6C Cr6C F5C 87.7(2) . . ?
F6C Cr6C O18C 179.0(3) . . ?
F6C Cr6C O20C 90.0(3) . . ?
F6C Cr6C O23C 92.0(3) . . ?
O20C Cr6C F5C 90.5(3) . . ?
O20C Cr6C O18C 89.0(3) . . ?
O20C Cr6C O23C 178.1(3) . . ?
O21C Cr6C F5C 178.6(3) . . ?
O21C Cr6C F6C 93.4(3) . . ?
O21C Cr6C O18C 86.8(4) . . ?
O21C Cr6C O20C 88.7(4) . . ?
O21C Cr6C O23C 91.3(4) . . ?
O23C Cr6C F5C 89.5(3) . . ?
O23C Cr6C O18C 89.0(3) . . ?
F6C Cr7C F7C 88.7(2) . . ?
F6C Cr7C O22C 92.3(3) . . ?
F6C Cr7C O24C 89.6(3) . . ?
F6C Cr7C O25C 178.8(3) . . ?
F6C Cr7C O27C 89.3(3) . . ?
F7C Cr7C O22C 179.1(3) . . ?
F7C Cr7C O24C 88.0(3) . . ?
F7C Cr7C O27C 90.9(3) . . ?
O22C Cr7C O24C 92.1(4) . . ?
O22C Cr7C O27C 89.1(3) . . ?
O25C Cr7C F7C 92.3(3) . . ?
O25C Cr7C O22C 86.7(3) . . ?
O25C Cr7C O24C 89.8(3) . . ?
O25C Cr7C O27C 91.3(4) . . ?
O27C Cr7C O24C 178.4(3) . . ?
F7C Cr8C F8C 88.8(2) . . ?
F7C Cr8C O26C 92.2(3) . . ?
F7C Cr8C O28C 91.7(3) . . ?
F7C Cr8C O29C 178.9(3) . . ?
F7C Cr8C O31C 91.9(3) . . ?
F8C Cr8C O26C 178.3(3) . . ?
F8C Cr8C O28C 89.9(3) . . ?
F8C Cr8C O29C 91.6(3) . . ?
F8C Cr8C O31C 89.8(3) . . ?
O26C Cr8C O31C 88.7(3) . . ?
O28C Cr8C O26C 91.5(4) . . ?
O28C Cr8C O31C 176.3(4) . . ?
O29C Cr8C O26C 87.5(4) . . ?
O29C Cr8C O28C 87.2(4) . . ?
O29C Cr8C O31C 89.1(4) . . ?
Cr1C F1C Cr2C 124.1(3) . . ?
Cr2C F2C Cr3C 122.6(3) . . ?
Cr3C F3C Cr4C 121.9(3) . . ?
Cr5C F4C Cr4C 124.7(3) . . ?
Cr5C F5C Cr6C 122.2(3) . . ?
Cr6C F6C Cr7C 122.1(3) . . ?
Cr8C F7C Cr7C 122.2(3) . . ?
Cr1C F8C Cr8C 125.0(3) . . ?
C1C O1C Cr1C 132.6(6) . . ?
C1C O2C Cr2C 135.4(7) . . ?
O1C C1C O2C 125.8(9) . . ?
O1C C1C C2C 115.0(9) . . ?
O2C C1C C2C 118.9(9) . . ?
C3C C2C C1C 108.6(10) . . ?
C3C C2C C4C 106.7(13) . . ?
C3C C2C C5C 114.1(14) . . ?
C4C C2C C1C 111.0(9) . . ?
C5C C2C C1C 107.8(10) . . ?
C5C C2C C4C 108.7(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 137.8(7) . . ?
C6C O4C Cr2C 133.8(7) . . ?
O3C C6C C7C 114.2(9) . . ?
O4C C6C O3C 123.8(9) . . ?
O4C C6C C7C 121.9(9) . . ?
C8C C7C C6C 107.9(11) . . ?
C8C C7C C10C 109.0(13) . . ?
C9C C7C C6C 110.2(10) . . ?
C9C C7C C8C 109.0(12) . . ?
C9C C7C C10C 111.1(11) . . ?
C10C C7C C6C 109.6(10) . . ?
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 129.3(7) . . ?
C11C O6C Cr3C 137.8(7) . . ?
O5C C11C C12C 118.2(9) . . ?
O6C C11C O5C 125.4(9) . . ?
O6C C11C C12C 116.4(9) . . ?
C13C C12C C11C 108.9(11) . . ?
C13C C12C C15C 103.1(12) . . ?
C14C C12C C11C 112.1(10) . . ?
C14C C12C C13C 113.2(13) . . ?
C14C C12C C15C 108.8(13) . . ?
C15C C12C C11C 110.4(11) . . ?
C12C C13C H13E 109.5 . . ?
C12C C13C H13F 109.5 . . ?
C12C C13C H13G 109.5 . . ?
H13E C13C H13F 109.5 . . ?
H13E C13C H13G 109.5 . . ?
H13F C13C H13G 109.5 . . ?
C12C C14C H14E 109.5 . . ?
C12C C14C H14F 109.5 . . ?
C12C C14C H14G 109.5 . . ?
H14E C14C H14F 109.5 . . ?
H14E C14C H14G 109.5 . . ?
H14F C14C H14G 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 137.8(7) . . ?
C16C O8C Cr3C 129.4(8) . . ?
O7C C16C C17C 117.6(9) . . ?
O8C C16C O7C 124.0(10) . . ?
O8C C16C C17C 117.8(10) . . ?
C16C C17C C19C 109.5(11) . . ?
C18C C17C C16C 110.0(11) . . ?
C18C C17C C19C 107.0(13) . . ?
C18C C17C C20C 111.1(13) . . ?
C20C C17C C16C 113.2(11) . . ?
C20C C17C C19C 105.8(13) . . ?
C17C C18C H18D 109.5 . . ?
C17C C18C H18E 109.5 . . ?
C17C C18C H18F 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 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 134.7(7) . . ?
C21C O10C Cr4C 133.5(8) . . ?
O9C C21C C22C 117.2(9) . . ?
O10C C21C O9C 124.2(9) . . ?
O10C C21C C22C 118.2(9) . . ?
C23C C22C C21C 106.8(10) . . ?
C23C C22C C24C 110.3(11) . . ?
C23C C22C C25C 111.6(12) . . ?
C24C C22C C21C 110.8(9) . . ?
C25C C22C C21C 108.0(9) . . ?
C25C C22C C24C 109.2(10) . . ?
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 136.2(7) . . ?
C26C O12C Cr4C 134.8(8) . . ?
O11C C26C C27C 118.1(9) . . ?
O12C C26C O11C 123.0(10) . . ?
O12C C26C C27C 118.6(10) . . ?
C28C C27C C26C 107.4(10) . . ?
C29C C27C C26C 110.7(10) . . ?
C29C C27C C28C 109.5(12) . . ?
C29C C27C C30C 110.2(11) . . ?
C30C C27C C26C 110.9(10) . . ?
C30C C27C C28C 108.0(11) . . ?
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 132.5(8) . . ?
C31C O14C Cr5C 135.3(7) . . ?
O13C C31C C32C 119.7(10) . . ?
O14C C31C O13C 124.9(10) . . ?
O14C C31C C32C 114.3(10) . . ?
C31C C32C C34C 107.5(13) . . ?
C33C C32C C31C 113.2(11) . . ?
C33C C32C C34C 105.4(14) . . ?
C33C C32C C35C 115.6(15) . . ?
C35C C32C C31C 109.9(12) . . ?
C35C C32C C34C 104.5(13) . . ?
C32C C33C H33E 109.5 . . ?
C32C C33C H33F 109.5 . . ?
C32C C33C H33G 109.5 . . ?
H33E C33C H33F 109.5 . . ?
H33E C33C H33G 109.5 . . ?
H33F C33C H33G 109.5 . . ?
C32C C34C H34E 109.5 . . ?
C32C C34C H34F 109.5 . . ?
C32C C34C H34G 109.5 . . ?
H34E C34C H34F 109.5 . . ?
H34E C34C H34G 109.5 . . ?
H34F C34C H34G 109.5 . . ?
C32C C35C H35E 109.5 . . ?
C32C C35C H35F 109.5 . . ?
C32C C35C H35G 109.5 . . ?
H35E C35C H35F 109.5 . . ?
H35E C35C H35G 109.5 . . ?
H35F C35C H35G 109.5 . . ?
C36C O15C Cr4C 136.6(8) . . ?
C36C O16C Cr5C 130.3(9) . . ?
O15C C36C C37C 115.1(11) . . ?
O16C C36C O15C 126.6(11) . . ?
O16C C36C C37C 117.7(11) . . ?
C38C C37C C36C 114.1(12) . . ?
C38C C37C C39C 109.9(15) . . ?
C38C C37C C40C 111.0(15) . . ?
C39C C37C C36C 105.5(13) . . ?
C40C C37C C36C 108.6(13) . . ?
C40C C37C C39C 107.5(15) . . ?
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 129.7(8) . . ?
C41C O18C Cr6C 134.9(7) . . ?
O17C C41C O18C 126.3(10) . . ?
O17C C41C C42C 117.3(10) . . ?
O18C C41C C42C 116.3(10) . . ?
C43C C42C C41C 112.8(10) . . ?
C43C C42C C44C 108.0(12) . . ?
C43C C42C C45C 110.4(12) . . ?
C44C C42C C41C 105.3(10) . . ?
C45C C42C C41C 108.5(10) . . ?
C45C C42C C44C 111.8(13) . . ?
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 H45D 109.5 . . ?
C42C C45C H45E 109.5 . . ?
C42C C45C H45F 109.5 . . ?
H45D C45C H45E 109.5 . . ?
H45D C45C H45F 109.5 . . ?
H45E C45C H45F 109.5 . . ?
C46C O19C Cr5C 136.9(7) . . ?
C46C O20C Cr6C 131.8(7) . . ?
O19C C46C C47C 116.4(9) . . ?
O20C C46C O19C 123.5(9) . . ?
O20C C46C C47C 120.1(9) . . ?
C48C C47C C46C 109.9(9) . . ?
C48C C47C C49C 109.3(11) . . ?
C48C C47C C50C 110.3(10) . . ?
C49C C47C C46C 106.6(9) . . ?
C50C C47C C46C 111.2(9) . . ?
C50C C47C C49C 109.5(10) . . ?
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 H50D 109.5 . . ?
C47C C50C H50E 109.5 . . ?
C47C C50C H50F 109.5 . . ?
H50D C50C H50E 109.5 . . ?
H50D C50C H50F 109.5 . . ?
H50E C50C H50F 109.5 . . ?
C51C O21C Cr6C 131.6(8) . . ?
C51C O22C Cr7C 135.6(7) . . ?
O21C C51C O22C 125.8(10) . . ?
O21C C51C C52C 117.3(10) . . ?
O22C C51C C52C 116.9(9) . . ?
C53C C52C C51C 108.1(11) . . ?
C53C C52C C54C 111.1(14) . . ?
C53C C52C C55C 110.8(14) . . ?
C54C C52C C51C 108.2(11) . . ?
C55C C52C C51C 111.1(11) . . ?
C55C C52C C54C 107.6(14) . . ?
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 H55D 109.5 . . ?
C52C C55C H55E 109.5 . . ?
C52C C55C H55F 109.5 . . ?
H55D C55C H55E 109.5 . . ?
H55D C55C H55F 109.5 . . ?
H55E C55C H55F 109.5 . . ?
C56C O23C Cr6C 136.3(7) . . ?
C56C O24C Cr7C 131.2(7) . . ?
O23C C56C O24C 125.0(9) . . ?
O23C C56C C57C 116.3(9) . . ?
O24C C56C C57C 118.6(9) . . ?
C56C C57C C59C 105.9(11) . . ?
C58C C57C C56C 115.9(9) . . ?
C58C C57C C59C 106.3(12) . . ?
C60C C57C C56C 111.3(10) . . ?
C60C C57C C58C 115.0(11) . . ?
C60C C57C C59C 100.7(11) . . ?
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 H60D 109.5 . . ?
C57C C60C H60E 109.5 . . ?
C57C C60C H60F 109.5 . . ?
H60D C60C H60E 109.5 . . ?
H60D C60C H60F 109.5 . . ?
H60E C60C H60F 109.5 . . ?
C61C O25C Cr7C 135.2(7) . . ?
C61C O26C Cr8C 131.6(7) . . ?
O25C C61C C62C 115.8(9) . . ?
O26C C61C O25C 126.8(9) . . ?
O26C C61C C62C 117.3(10) . . ?
C63C C62C C61C 109.2(10) . . ?
C63C C62C C64C 107.5(13) . . ?
C64C C62C C61C 106.2(11) . . ?
C65C C62C C61C 110.0(10) . . ?
C65C C62C C63C 109.1(12) . . ?
C65C C62C C64C 114.7(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 H65D 109.5 . . ?
C62C C65C H65E 109.5 . . ?
C62C C65C H65F 109.5 . . ?
H65D C65C H65E 109.5 . . ?
H65D C65C H65F 109.5 . . ?
H65E C65C H65F 109.5 . . ?
C66C O27C Cr7C 130.9(7) . . ?
C66C O28C Cr8C 138.2(7) . . ?
O27C C66C C67C 119.6(8) . . ?
O28C C66C O27C 123.7(9) . . ?
O28C C66C C67C 116.7(8) . . ?
C66C C67C C69C 109.7(8) . . ?
C66C C67C C70C 104.5(8) . . ?
C68C C67C C66C 111.5(8) . . ?
C68C C67C C69C 111.9(8) . . ?
C68C C67C C70C 111.6(9) . . ?
C69C C67C C70C 107.3(8) . . ?
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 H70D 109.5 . . ?
C67C C70C H70E 109.5 . . ?
C67C C70C H70F 109.5 . . ?
H70D C70C H70E 109.5 . . ?
H70D C70C H70F 109.5 . . ?
H70E C70C H70F 109.5 . . ?
C71C O29C Cr8C 134.6(7) . . ?
C71C O30C Cr1C 132.0(7) . . ?
O29C C71C C72C 114.3(9) . . ?
O30C C71C O29C 126.9(9) . . ?
O30C C71C C72C 118.7(10) . . ?
C73C C72C C71C 109.4(10) . . ?
C73C C72C C74C 111.0(12) . . ?
C73C C72C C75C 112.5(12) . . ?
C74C C72C C71C 108.9(10) . . ?
C75C C72C C71C 109.3(10) . . ?
C75C C72C C74C 105.7(11) . . ?
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 H75D 109.5 . . ?
C72C C75C H75E 109.5 . . ?
C72C C75C H75F 109.5 . . ?
H75D C75C H75E 109.5 . . ?
H75D C75C H75F 109.5 . . ?
H75E C75C H75F 109.5 . . ?
C76C O31C Cr8C 131.0(7) . . ?
C76C O32C Cr1C 137.9(7) . . ?
O31C C76C O32C 124.1(9) . . ?
O31C C76C C77C 120.1(9) . . ?
O32C C76C C77C 115.7(9) . . ?
C78C C77C C76C 111.5(9) . . ?
C78C C77C C79C 108.0(10) . . ?
C78C C77C C80C 113.3(11) . . ?
C79C C77C C76C 107.3(10) . . ?
C79C C77C C80C 107.5(11) . . ?
C80C C77C C76C 108.9(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 H79D 109.5 . . ?
C77C C79C H79E 109.5 . . ?
C77C C79C H79F 109.5 . . ?
H79D C79C H79E 109.5 . . ?
H79D C79C H79F 109.5 . . ?
H79E C79C H79F 109.5 . . ?
C77C C80C H80D 109.5 . . ?
C77C C80C H80E 109.5 . . ?
C77C C80C H80F 109.5 . . ?
H80D C80C H80E 109.5 . . ?
H80D C80C H80F 109.5 . . ?
H80E C80C H80F 109.5 . . ?
N1E Cu1E Cu2E 175.0(2) . . ?
O6E Cu1E Cu2E 83.8(2) . . ?
O6E Cu1E N1E 92.3(3) . . ?
O8E Cu1E Cu2E 85.3(2) . . ?
O8E Cu1E N1E 91.5(3) . . ?
O8E Cu1E O6E 89.5(3) . . ?
O10E Cu1E Cu2E 83.2(2) . . ?
O10E Cu1E N1E 100.7(3) . . ?
O10E Cu1E O6E 167.0(3) . . ?
O10E Cu1E O8E 89.7(4) . . ?
O12E Cu1E Cu2E 85.8(2) . . ?
O12E Cu1E N1E 97.4(3) . . ?
O12E Cu1E O6E 89.2(4) . . ?
O12E Cu1E O8E 171.1(3) . . ?
O12E Cu1E O10E 89.5(4) . . ?
N5E Cu2E Cu1E 175.1(2) . . ?
O5E Cu2E Cu1E 85.52(19) . . ?
O5E Cu2E N5E 94.3(3) . . ?
O5E Cu2E O7E 89.7(3) . . ?
O5E Cu2E O11E 88.9(3) . . ?
O7E Cu2E Cu1E 84.3(2) . . ?
O7E Cu2E N5E 90.8(3) . . ?
O9E Cu2E Cu1E 85.6(2) . . ?
O9E Cu2E N5E 94.5(3) . . ?
O9E Cu2E O5E 171.1(3) . . ?
O9E Cu2E O7E 88.9(3) . . ?
O9E Cu2E O11E 90.6(3) . . ?
O11E Cu2E Cu1E 83.5(2) . . ?
O11E Cu2E N5E 101.4(3) . . ?
O11E Cu2E O7E 167.8(3) . . ?
N4E Cu3E Cu4E 175.8(2) . . ?
O14E Cu3E Cu4E 85.8(2) . . ?
O14E Cu3E N4E 98.3(3) . . ?
O14E Cu3E O16E 90.9(3) . . ?
O14E Cu3E O18E 172.1(3) . . ?
O14E Cu3E O20E 88.0(3) . . ?
O16E Cu3E Cu4E 82.5(2) . . ?
O16E Cu3E N4E 96.7(3) . . ?
O16E Cu3E O18E 90.5(3) . . ?
O16E Cu3E O20E 166.9(3) . . ?
O18E Cu3E Cu4E 86.6(2) . . ?
O18E Cu3E N4E 89.3(3) . . ?
O18E Cu3E O20E 89.0(3) . . ?
O20E Cu3E Cu4E 84.47(17) . . ?
O20E Cu3E N4E 96.3(3) . . ?
N2E Cu4E Cu3E 174.9(2) 1_455 . ?
O13E Cu4E Cu3E 83.6(2) . . ?
O13E Cu4E N2E 101.1(3) . 1_455 ?
O13E Cu4E O17E 166.1(3) . . ?
O13E Cu4E O19E 88.3(3) . . ?
O15E Cu4E Cu3E 86.86(19) . . ?
O15E Cu4E N2E 94.8(3) . 1_455 ?
O15E Cu4E O13E 90.5(3) . . ?
O15E Cu4E O17E 91.2(3) . . ?
O15E Cu4E O19E 171.8(3) . . ?
O17E Cu4E Cu3E 82.7(2) . . ?
O17E Cu4E N2E 92.5(3) . 1_455 ?
O19E Cu4E Cu3E 84.91(19) . . ?
O19E Cu4E N2E 93.4(3) . 1_455 ?
O19E Cu4E O17E 88.1(3) . . ?
C30 C0AP C77 120.0 . . ?
C30 C0AP C189 119.9(8) . . ?
C77 C0AP C189 119.8(8) . . ?
C0AP C30 H30 120.0 . . ?
C0AP C30 C0A1 120.0 . . ?
C0A1 C30 H30 120.0 . . ?
C30 C0A1 H0A1 120.0 . . ?
C30 C0A1 C2 120.0 . . ?
C2 C0A1 H0A1 120.0 . . ?
C0A1 C2 H2 120.0 . . ?
C0A1 C2 C0BB 120.0 . . ?
C0BB C2 H2 120.0 . . ?
C2 C0BB H0BG 120.0 . . ?
C77 C0BB C2 120.0 . . ?
C77 C0BB H0BG 120.0 . . ?
C0AP C77 H77 120.0 . . ?
C0BB C77 C0AP 120.0 . . ?
C0BB C77 H77 120.0 . . ?
C5E O1E C6E 129.0(9) . . ?
C5E O1E C6F 115.6(15) . . ?
C1E N1E Cu1E 123.0(7) . . ?
C4E N1E Cu1E 119.4(6) . . ?
C4E N1E C1E 117.6(8) . . ?
C1E N2E Cu4E 115.8(6) . 1_655 ?
C2E N2E Cu4E 125.3(6) . 1_655 ?
C2E N2E C1E 118.8(8) . . ?
N1E C1E N2E 122.3(9) . . ?
N1E C1E H1E 118.8 . . ?
N2E C1E H1E 118.8 . . ?
N2E C2E H2E 119.3 . . ?
N2E C2E C3E 121.5(9) . . ?
C3E C2E H2E 119.3 . . ?
C2E C3E C5E 119.5(8) . . ?
C4E C3E C2E 116.9(9) . . ?
C4E C3E C5E 123.5(8) . . ?
N1E C4E C3E 122.9(9) . . ?
N1E C4E H4E 118.5 . . ?
C3E C4E H4E 118.5 . . ?
O1E C5E C3E 110.2(8) . . ?
O2E C5E O1E 123.4(9) . . ?
O2E C5E C3E 126.3(8) . . ?
C7E C6E O1E 119.5(16) . . ?
C11E C6E O1E 118.0(16) . . ?
C11E C6E C7E 122.5(12) . . ?
C6E C7E H7E 120.0 . . ?
C8E C7E C6E 120.0(15) . . ?
C8E C7E H7E 120.0 . . ?
C7E C8E H8E 118.7 . . ?
C7E C8E C9E 122.5(14) . . ?
C9E C8E H8E 118.7 . . ?
C8E C9E C10E 117.3(11) . . ?
C8E C9E C12E 120.7(12) . . ?
C10E C9E C12E 122.0(12) . . ?
C9E C10E H10E 119.3 . . ?
C11E C10E C9E 121.3(14) . . ?
C11E C10E H10E 119.3 . . ?
C6E C11E C10E 116.3(14) . . ?
C6E C11E H11E 121.8 . . ?
C10E C11E H11E 121.8 . . ?
C9E C12E H12A 107.3 . . ?
C9E C12E H12B 107.3 . . ?
H12A C12E H12B 106.9 . . ?
C13E C12E C9E 120.3(8) . . ?
C13E C12E H12A 107.3 . . ?
C13E C12E H12B 107.3 . . ?
C12E C13E H13A 112.2 . . ?
C12E C13E H13B 112.2 . . ?
C12E C13E N3E 98.0(10) . . ?
H13A C13E H13B 109.8 . . ?
N3E C13E H13A 112.2 . . ?
N3E C13E H13B 112.2 . . ?
C13E N3E H3EA 110.5 . . ?
C13E N3E H3EB 110.5 . . ?
H3EA N3E H3EB 108.7 . . ?
C14E N3E C13E 106.0(11) . . ?
C14E N3E H3EA 110.5 . . ?
C14E N3E H3EB 110.5 . . ?
N3E C14E H14A 108.7 . . ?
N3E C14E H14B 108.7 . . ?
N3E C14E C15E 114.3(8) . . ?
H14A C14E H14B 107.6 . . ?
C15E C14E H14A 108.7 . . ?
C15E C14E H14B 108.7 . . ?
C16E C15E C14E 119.0(13) . . ?
C16E C15E C20E 120.0 . . ?
C20E C15E C14E 121.0(13) . . ?
C15E C16E H16E 120.0 . . ?
C17E C16E C15E 120.0 . . ?
C17E C16E H16E 120.0 . . ?
C16E C17E H17E 120.0 . . ?
C16E C17E C18E 120.0 . . ?
C18E C17E H17E 120.0 . . ?
C17E C18E S21E 123.5(10) . . ?
C19E C18E C17E 120.0 . . ?
C19E C18E S21E 116.5(10) . . ?
C18E C19E H19E 120.0 . . ?
C18E C19E C20E 120.0 . . ?
C20E C19E H19E 120.0 . . ?
C15E C20E H20E 120.0 . . ?
C19E C20E C15E 120.0 . . ?
C19E C20E H20E 120.0 . . ?
C18 S21E C18E 110.8(11) . . ?
C26E O3E C27E 132.3(10) . . ?
C26E O3E C27F 119.3(10) . . ?
C22E N4E Cu3E 124.7(7) . . ?
C22E N4E C25E 116.0(8) . . ?
C25E N4E Cu3E 119.3(6) . . ?
C22E N5E Cu2E 118.8(6) . . ?
C23E N5E Cu2E 124.0(6) . . ?
C23E N5E C22E 117.2(8) . . ?
N4E C22E N5E 125.4(9) . . ?
N4E C22E H22E 117.3 . . ?
N5E C22E H22E 117.3 . . ?
N5E C23E H23E 119.4 . . ?
N5E C23E C24E 121.3(8) . . ?
C24E C23E H23E 119.4 . . ?
C23E C24E C26E 119.2(8) . . ?
C25E C24E C23E 117.2(9) . . ?
C25E C24E C26E 123.7(9) . . ?
N4E C25E C24E 122.9(8) . . ?
N4E C25E H25E 118.5 . . ?
C24E C25E H25E 118.5 . . ?
O3E C26E C24E 110.8(8) . . ?
O4E C26E O3E 121.4(9) . . ?
O4E C26E C24E 127.7(9) . . ?
C28E C27E O3E 119(2) . . ?
C32E C27E O3E 119(2) . . ?
C32E C27E C28E 121.7(14) . . ?
C27E C28E H28E 119.5 . . ?
C29E C28E C27E 121.0(19) . . ?
C29E C28E H28E 119.5 . . ?
C28E C29E H29E 119.5 . . ?
C28E C29E C30E 121.0(18) . . ?
C30E C29E H29E 119.5 . . ?
C29E C30E C31E 118.1(14) . . ?
C29E C30E C33E 121.8(15) . . ?
C31E C30E C33E 120.1(15) . . ?
C30E C31E H31E 119.2 . . ?
C32E C31E C30E 121.6(17) . . ?
C32E C31E H31E 119.2 . . ?
C27E C32E C31E 116.6(19) . . ?
C27E C32E H32E 121.7 . . ?
C31E C32E H32E 121.7 . . ?
C30E C33E H33A 108.2 . . ?
C30E C33E H33B 108.2 . . ?
H33A C33E H33B 107.3 . . ?
C34E C33E C30E 116.4(12) . . ?
C34E C33E H33A 108.2 . . ?
C34E C33E H33B 108.2 . . ?
C33E C34E H34A 113.1 . . ?
C33E C34E H34B 113.1 . . ?
C33E C34E N6E 93.3(13) . . ?
H34A C34E H34B 110.4 . . ?
N6E C34E H34A 113.1 . . ?
N6E C34E H34B 113.1 . . ?
C34E N6E H6EA 112.4 . . ?
C34E N6E H6EB 112.4 . . ?
H6EA N6E H6EB 110.0 . . ?
C35E N6E C34E 96.8(13) . . ?
C35E N6E H6EA 112.4 . . ?
C35E N6E H6EB 112.4 . . ?
N6E C35E H35A 108.7 . . ?
N6E C35E H35B 108.7 . . ?
N6E C35E C36E 114.1(11) . . ?
H35A C35E H35B 107.6 . . ?
C36E C35E H35A 108.7 . . ?
C36E C35E H35B 108.7 . . ?
C37E C36E C35E 120.3(18) . . ?
C37E C36E C41E 120.0 . . ?
C41E C36E C35E 119.7(18) . . ?
C36E C37E H37E 120.0 . . ?
C38E C37E C36E 120.0 . . ?
C38E C37E H37E 120.0 . . ?
C37E C38E H38E 120.0 . . ?
C39E C38E C37E 120.0 . . ?
C39E C38E H38E 120.0 . . ?
C38E C39E C40E 120.0 . . ?
C38E C39E S42E 126.3(14) . . ?
C40E C39E S42E 113.7(14) . . ?
C39E C40E H40E 120.0 . . ?
C41E C40E C39E 120.0 . . ?
C41E C40E H40E 120.0 . . ?
C36E C41E H41E 120.0 . . ?
C40E C41E C36E 120.0 . . ?
C40E C41E H41E 120.0 . . ?
C39E S42E C313 118.4(12) . . ?
C43E O5E Cu2E 123.0(5) . . ?
C43E O6E Cu1E 124.0(6) . . ?
O5E C43E C44E 119.1(7) . . ?
O6E C43E O5E 123.3(8) . . ?
O6E C43E C44E 117.6(8) . . ?
C45E C44E C43E 108.8(9) . . ?
C45E C44E C46E 108.4(11) . . ?
C45E C44E C47E 110.1(13) . . ?
C46E C44E C43E 109.9(9) . . ?
C46E C44E C47E 108.5(11) . . ?
C47E C44E C43E 111.1(9) . . ?
C44E C45E H45A 109.5 . . ?
C44E C45E H45B 109.5 . . ?
C44E C45E H45C 109.5 . . ?
H45A C45E H45B 109.5 . . ?
H45A C45E H45C 109.5 . . ?
H45B C45E H45C 109.5 . . ?
C44E C46E H46A 109.5 . . ?
C44E C46E H46B 109.5 . . ?
C44E C46E H46C 109.5 . . ?
H46A C46E H46B 109.5 . . ?
H46A C46E H46C 109.5 . . ?
H46B C46E H46C 109.5 . . ?
C44E C47E H47A 109.5 . . ?
C44E C47E H47B 109.5 . . ?
C44E C47E H47C 109.5 . . ?
H47A C47E H47B 109.5 . . ?
H47A C47E H47C 109.5 . . ?
H47B C47E H47C 109.5 . . ?
C48E O7E Cu2E 122.6(6) . . ?
C48E O8E Cu1E 122.8(6) . . ?
O7E C48E C49E 117.1(9) . . ?
O8E C48E O7E 124.5(9) . . ?
O8E C48E C49E 118.2(9) . . ?
C50E C49E C48E 110.7(10) . . ?
C50E C49E C51E 110.8(12) . . ?
C50E C49E C52E 109.9(13) . . ?
C51E C49E C48E 107.5(11) . . ?
C52E C49E C48E 113.1(11) . . ?
C52E C49E C51E 104.6(13) . . ?
C49E C50E H50A 109.5 . . ?
C49E C50E H50B 109.5 . . ?
C49E C50E H50C 109.5 . . ?
H50A C50E H50B 109.5 . . ?
H50A C50E H50C 109.5 . . ?
H50B C50E H50C 109.5 . . ?
C49E C51E H51A 109.5 . . ?
C49E C51E H51B 109.5 . . ?
C49E C51E H51C 109.5 . . ?
H51A C51E H51B 109.5 . . ?
H51A C51E H51C 109.5 . . ?
H51B C51E H51C 109.5 . . ?
C49E C52E H52A 109.5 . . ?
C49E C52E H52B 109.5 . . ?
C49E C52E H52C 109.5 . . ?
H52A C52E H52B 109.5 . . ?
H52A C52E H52C 109.5 . . ?
H52B C52E H52C 109.5 . . ?
C53E O9E Cu2E 121.6(7) . . ?
C53E O10E Cu1E 124.1(6) . . ?
O9E C53E C54E 117.9(9) . . ?
O10E C53E O9E 125.1(9) . . ?
O10E C53E C54E 116.9(9) . . ?
C55E C54E C53E 108.4(10) . . ?
C55E C54E C56E 107.9(12) . . ?
C56E C54E C53E 106.3(11) . . ?
C57E C54E C53E 111.5(10) . . ?
C57E C54E C55E 113.0(13) . . ?
C57E C54E C56E 109.4(13) . . ?
C54E C55E H55A 109.5 . . ?
C54E C55E H55B 109.5 . . ?
C54E C55E H55C 109.5 . . ?
H55A C55E H55B 109.5 . . ?
H55A C55E H55C 109.5 . . ?
H55B C55E H55C 109.5 . . ?
C54E C56E H56A 109.5 . . ?
C54E C56E H56B 109.5 . . ?
C54E C56E H56C 109.5 . . ?
H56A C56E H56B 109.5 . . ?
H56A C56E H56C 109.5 . . ?
H56B C56E H56C 109.5 . . ?
C54E C57E H57A 109.5 . . ?
C54E C57E H57B 109.5 . . ?
C54E C57E H57C 109.5 . . ?
H57A C57E H57B 109.5 . . ?
H57A C57E H57C 109.5 . . ?
H57B C57E H57C 109.5 . . ?
C58E O11E Cu2E 123.3(6) . . ?
C58E O12E Cu1E 122.6(6) . . ?
O11E C58E C59E 116.4(8) . . ?
O12E C58E O11E 124.1(9) . . ?
O12E C58E C59E 119.4(9) . . ?
C60E C59E C58E 110.3(10) . . ?
C60E C59E C61E 109.9(11) . . ?
C60E C59E C62E 112.6(12) . . ?
C61E C59E C58E 106.4(10) . . ?
C61E C59E C62E 109.2(12) . . ?
C62E C59E C58E 108.3(10) . . ?
C59E C60E H60A 109.5 . . ?
C59E C60E H60B 109.5 . . ?
C59E C60E H60C 109.5 . . ?
H60A C60E H60B 109.5 . . ?
H60A C60E H60C 109.5 . . ?
H60B C60E H60C 109.5 . . ?
C59E C61E H61A 109.5 . . ?
C59E C61E H61B 109.5 . . ?
C59E C61E H61C 109.5 . . ?
H61A C61E H61B 109.5 . . ?
H61A C61E H61C 109.5 . . ?
H61B C61E H61C 109.5 . . ?
C59E C62E H62A 109.5 . . ?
C59E C62E H62B 109.5 . . ?
C59E C62E H62C 109.5 . . ?
H62A C62E H62B 109.5 . . ?
H62A C62E H62C 109.5 . . ?
H62B C62E H62C 109.5 . . ?
C63E O13E Cu4E 123.8(6) . . ?
C63E O14E Cu3E 124.0(6) . . ?
O13E C63E C64E 117.3(9) . . ?
O14E C63E O13E 122.8(9) . . ?
O14E C63E C64E 119.9(9) . . ?
C65E C64E C63E 110.0(10) . . ?
C65E C64E C66E 110.9(11) . . ?
C65E C64E C67E 108.7(11) . . ?
C66E C64E C63E 107.3(9) . . ?
C67E C64E C63E 110.8(10) . . ?
C67E C64E C66E 109.1(11) . . ?
C64E C65E H65A 109.5 . . ?
C64E C65E H65B 109.5 . . ?
C64E C65E H65C 109.5 . . ?
H65A C65E H65B 109.5 . . ?
H65A C65E H65C 109.5 . . ?
H65B C65E H65C 109.5 . . ?
C64E C66E H66A 109.5 . . ?
C64E C66E H66B 109.5 . . ?
C64E C66E H66C 109.5 . . ?
H66A C66E H66B 109.5 . . ?
H66A C66E H66C 109.5 . . ?
H66B C66E H66C 109.5 . . ?
C64E C67E H67A 109.5 . . ?
C64E C67E H67B 109.5 . . ?
C64E C67E H67C 109.5 . . ?
H67A C67E H67B 109.5 . . ?
H67A C67E H67C 109.5 . . ?
H67B C67E H67C 109.5 . . ?
C68E O15E Cu4E 121.2(6) . . ?
C68E O16E Cu3E 125.3(6) . . ?
O15E C68E C69E 117.8(8) . . ?
O16E C68E O15E 124.2(8) . . ?
O16E C68E C69E 118.0(8) . . ?
C70E C69E C68E 111.9(10) . . ?
C70E C69E C71E 111.4(13) . . ?
C70E C69E C72E 108.8(14) . . ?
C71E C69E C68E 110.3(10) . . ?
C72E C69E C68E 108.3(10) . . ?
C72E C69E C71E 105.9(14) . . ?
C69E C70E H70A 109.5 . . ?
C69E C70E H70B 109.5 . . ?
C69E C70E H70C 109.5 . . ?
H70A C70E H70B 109.5 . . ?
H70A C70E H70C 109.5 . . ?
H70B C70E H70C 109.5 . . ?
C69E C71E H71A 109.5 . . ?
C69E C71E H71B 109.5 . . ?
C69E C71E H71C 109.5 . . ?
H71A C71E H71B 109.5 . . ?
H71A C71E H71C 109.5 . . ?
H71B C71E H71C 109.5 . . ?
C69E C72E H72A 109.5 . . ?
C69E C72E H72B 109.5 . . ?
C69E C72E H72C 109.5 . . ?
H72A C72E H72B 109.5 . . ?
H72A C72E H72C 109.5 . . ?
H72B C72E H72C 109.5 . . ?
C73E O17E Cu4E 125.4(6) . . ?
C73E O18E Cu3E 121.8(7) . . ?
O17E C73E O18E 123.5(9) . . ?
O17E C73E C74E 120.2(9) . . ?
O18E C73E C74E 116.3(9) . . ?
C75E C74E C73E 108.1(10) . . ?
C75E C74E C77E 112.4(13) . . ?
C76E C74E C73E 110.3(11) . . ?
C76E C74E C75E 111.0(11) . . ?
C76E C74E C77E 107.0(13) . . ?
C77E C74E C73E 108.0(10) . . ?
C74E C75E H75A 109.5 . . ?
C74E C75E H75B 109.5 . . ?
C74E C75E H75C 109.5 . . ?
H75A C75E H75B 109.5 . . ?
H75A C75E H75C 109.5 . . ?
H75B C75E H75C 109.5 . . ?
C74E C76E H76A 109.5 . . ?
C74E C76E H76B 109.5 . . ?
C74E C76E H76C 109.5 . . ?
H76A C76E H76B 109.5 . . ?
H76A C76E H76C 109.5 . . ?
H76B C76E H76C 109.5 . . ?
C74E C77E H77A 109.5 . . ?
C74E C77E H77B 109.5 . . ?
C74E C77E H77C 109.5 . . ?
H77A C77E H77B 109.5 . . ?
H77A C77E H77C 109.5 . . ?
H77B C77E H77C 109.5 . . ?
C78E O19E Cu4E 123.6(5) . . ?
C78E O20E Cu3E 123.2(6) . . ?
O19E C78E C79E 117.6(7) . . ?
O20E C78E O19E 123.8(8) . . ?
O20E C78E C79E 118.6(8) . . ?
C80E C79E C78E 109.0(9) . . ?
C81E C79E C78E 112.3(8) . . ?
C81E C79E C80E 107.5(11) . . ?
C82E C79E C78E 108.5(9) . . ?
C82E C79E C80E 107.6(10) . . ?
C82E C79E C81E 111.8(10) . . ?
C79E C80E H80A 109.5 . . ?
C79E C80E H80B 109.5 . . ?
C79E C80E H80C 109.5 . . ?
H80A C80E H80B 109.5 . . ?
H80A C80E H80C 109.5 . . ?
H80B C80E H80C 109.5 . . ?
C79E C81E H81A 109.5 . . ?
C79E C81E H81B 109.5 . . ?
C79E C81E H81C 109.5 . . ?
H81A C81E H81B 109.5 . . ?
H81A C81E H81C 109.5 . . ?
H81B C81E H81C 109.5 . . ?
C79E C82E H82A 109.5 . . ?
C79E C82E H82B 109.5 . . ?
C79E C82E H82C 109.5 . . ?
H82A C82E H82B 109.5 . . ?
H82A C82E H82C 109.5 . . ?
H82B C82E H82C 109.5 . . ?
H0AA C0AQ H0AB 109.5 . . ?
H0AA C0AQ H0AC 109.5 . . ?
H0AB C0AQ H0AC 109.5 . . ?
C080 C0AQ H0AA 109.5 . . ?
C080 C0AQ H0AB 109.5 . . ?
C080 C0AQ H0AC 109.5 . . ?
C0BJ C080 C0AQ 118.7(8) . . ?
C0BJ C080 C076 120.0 . . ?
C076 C080 C0AQ 121.3(8) . . ?
C080 C0BJ H0BJ 120.0 . . ?
C080 C0BJ C06Z 120.0 . . ?
C06Z C0BJ H0BJ 120.0 . . ?
C0BJ C06Z H06Z 120.0 . . ?
C08S C06Z C0BJ 120.0 . . ?
C08S C06Z H06Z 120.0 . . ?
C06Z C08S H08S 120.0 . . ?
C06Z C08S C092 120.0 . . ?
C092 C08S H08S 120.0 . . ?
C08S C092 H092 120.0 . . ?
C076 C092 C08S 120.0 . . ?
C076 C092 H092 120.0 . . ?
C080 C076 H076 120.0 . . ?
C092 C076 C080 120.0 . . ?
C092 C076 H076 120.0 . . ?
C07W C084 C08L 120.0 . . ?
C07W C084 C7 120.4(8) . . ?
C08L C084 C7 119.6(8) . . ?
C084 C07W H07W 120.0 . . ?
C07V C07W C084 120.0 . . ?
C07V C07W H07W 120.0 . . ?
C07W C07V H07V 120.0 . . ?
C09W C07V C07W 120.0 . . ?
C09W C07V H07V 120.0 . . ?
C07V C09W H09W 120.0 . . ?
C07V C09W C0AY 120.0 . . ?
C0AY C09W H09W 120.0 . . ?
C09W C0AY H0AY 120.0 . . ?
C09W C0AY C08L 120.0 . . ?
C08L C0AY H0AY 120.0 . . ?
C084 C08L H08L 120.0 . . ?
C0AY C08L C084 120.0 . . ?
C0AY C08L H08L 120.0 . . ?
H0BH C0B0 H0BI 109.5 . . ?
H0BH C0B0 H0BK 109.5 . . ?
H0BI C0B0 H0BK 109.5 . . ?
C183 C0B0 H0BH 109.5 . . ?
C183 C0B0 H0BI 109.5 . . ?
C183 C0B0 H0BK 109.5 . . ?
H0BA C0B5 H0BB 109.5 . . ?
H0BA C0B5 H0BC 109.5 . . ?
H0BB C0B5 H0BC 109.5 . . ?
C81 C0B5 H0BA 109.5 . . ?
C81 C0B5 H0BB 109.5 . . ?
C81 C0B5 H0BC 109.5 . . ?
C05B C04Y H04Y 117.6 . . ?
C05B C04Y C058 124.9(13) . . ?
C058 C04Y H04Y 117.6 . . ?
C04Y C05B H05B 120.4 . . ?
C04Y C05B C81 119.1(12) . . ?
C81 C05B H05B 120.4 . . ?
C04Y C058 H058 120.9 . . ?
C04Y C058 C83 118.2(13) . . ?
C83 C058 H058 120.9 . . ?
C0B5 C81 C05B 124(2) . . ?
C0B5 C81 C82 119(2) . . ?
C05B C81 H81 121.6 . . ?
C82 C81 C05B 116.8(12) . . ?
C82 C81 H81 121.6 . . ?
C81 C82 H82 118.3 . . ?
C83 C82 C81 123.4(14) . . ?
C83 C82 H82 118.3 . . ?
C058 C83 H83 121.2 . . ?
C058 C83 C84 124.4(16) . . ?
C82 C83 C058 117.5(14) . . ?
C82 C83 H83 121.2 . . ?
C82 C83 C84 117.6(17) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H0BD C0B6 H0BE 109.5 . . ?
H0BD C0B6 H0BF 109.5 . . ?
H0BE C0B6 H0BF 109.5 . . ?
C081 C0B6 H0BD 109.5 . . ?
C081 C0B6 H0BE 109.5 . . ?
C081 C0B6 H0BF 109.5 . . ?
C06M C05X H05X 119.4 . . ?
C06O C05X H05X 119.4 . . ?
C06O C05X C06M 121.2(15) . . ?
C06O C06G C1 119.4(17) . . ?
C06R C06G C06O 118.5(16) . . ?
C06R C06G C1 121.6(18) . . ?
C05X C06M H06M 120.6 . . ?
C05X C06M C081 118.7(15) . . ?
C081 C06M H06M 120.6 . . ?
C05X C06O C06G 118.6(16) . . ?
C05X C06O H06O 120.7 . . ?
C06G C06O H06O 120.7 . . ?
C06G C06R H06R 117.0 . . ?
C081 C06R C06G 126.0(17) . . ?
C081 C06R H06R 117.0 . . ?
C06M C081 C0B6 120.6(18) . . ?
C06R C081 C0B6 122.0(19) . . ?
C06R C081 C06M 116.9(16) . . ?
C09Q C0BK C0BL 120.0 . . ?
C09Q C0BK C38 119.7(8) . . ?
C0BL C0BK C38 120.3(8) . . ?
C0BK C09Q H09Q 120.0 . . ?
C0BK C09Q C098 120.0 . . ?
C098 C09Q H09Q 120.0 . . ?
C09Q C098 H098 120.0 . . ?
C09Q C098 C0 120.0 . . ?
C0 C098 H098 120.0 . . ?
C098 C0 H0 120.0 . . ?
C09R C0 C098 120.0 . . ?
C09R C0 H0 120.0 . . ?
C0 C09R H09R 120.0 . . ?
C0 C09R C0BL 120.0 . . ?
C0BL C09R H09R 120.0 . . ?
C0BK C0BL H0BL 120.0 . . ?
C09R C0BL C0BK 120.0 . . ?
C09R C0BL H0BL 120.0 . . ?
C7F C6F O1E 136(3) . . ?
C11F C6F O1E 105(2) . . ?
C11F C6F C7F 118.7(16) . . ?
C6F C7F H7F 119.3 . . ?
C8F C7F C6F 121(2) . . ?
C8F C7F H7F 119.3 . . ?
C7F C8F H8F 120.2 . . ?
C7F C8F C9F 120(2) . . ?
C9F C8F H8F 120.2 . . ?
C8F C9F C10F 111.9(17) . . ?
C8F C9F C12F 121.1(13) . . ?
C10F C9F C12F 122.3(12) . . ?
C9F C10F H10F 120.2 . . ?
C11F C10F C9F 120(2) . . ?
C11F C10F H10F 120.2 . . ?
C6F C11F C10F 117(2) . . ?
C6F C11F H11F 121.5 . . ?
C10F C11F H11F 121.5 . . ?
C9F C12F H12C 107.2 . . ?
C9F C12F H12D 107.2 . . ?
H12C C12F H12D 106.9 . . ?
C13F C12F C9F 120.4(15) . . ?
C13F C12F H12C 107.2 . . ?
C13F C12F H12D 107.2 . . ?
C12F C13F H13C 113.0 . . ?
C12F C13F H13D 113.0 . . ?
C12F C13F N3F 93.4(15) . . ?
H13C C13F H13D 110.4 . . ?
N3F C13F H13C 113.0 . . ?
N3F C13F H13D 113.0 . . ?
C13F N3F H3FA 112.8 . . ?
C13F N3F H3FB 112.8 . . ?
H3FA N3F H3FB 110.3 . . ?
C14F N3F C13F 94.7(15) . . ?
C14F N3F H3FA 112.8 . . ?
C14F N3F H3FB 112.8 . . ?
N3F C14F H14C 108.1 . . ?
N3F C14F H14D 108.1 . . ?
N3F C14F C15F 116.8(13) . . ?
H14C C14F H14D 107.3 . . ?
C15F C14F H14C 108.1 . . ?
C15F C14F H14D 108.1 . . ?
C16F C15F C14F 123.3(18) . . ?
C16F C15F C20F 120.0 . . ?
C20F C15F C14F 116.7(18) . . ?
C15F C16F H16F 120.0 . . ?
C17F C16F C15F 120.0 . . ?
C17F C16F H16F 120.0 . . ?
C16F C17F H17F 120.0 . . ?
C16F C17F C18F 120.0 . . ?
C18F C17F H17F 120.0 . . ?
C17F C18F S21F 128.2(15) . . ?
C19F C18F C17F 120.0 . . ?
C19F C18F S21F 111.8(15) . . ?
C18F C19F H19F 120.0 . . ?
C20F C19F C18F 120.0 . . ?
C20F C19F H19F 120.0 . . ?
C15F C20F H20F 120.0 . . ?
C19F C20F C15F 120.0 . . ?
C19F C20F H20F 120.0 . . ?
C79 S21F C18F 115.8(11) . . ?
C28F C27F O3E 110.2(19) . . ?
C32F C27F O3E 127.9(19) . . ?
C32F C27F C28F 121.8(15) . . ?
C27F C28F H28F 119.5 . . ?
C29F C28F C27F 121(2) . . ?
C29F C28F H28F 119.5 . . ?
C28F C29F H29F 119.3 . . ?
C28F C29F C30F 121.3(18) . . ?
C30F C29F H29F 119.3 . . ?
C29F C30F C31F 116.8(14) . . ?
C29F C30F C33F 120.7(15) . . ?
C31F C30F C33F 122.5(15) . . ?
C30F C31F H31F 118.5 . . ?
C32F C31F C30F 123.1(16) . . ?
C32F C31F H31F 118.5 . . ?
C27F C32F C31F 116.0(17) . . ?
C27F C32F H32F 122.0 . . ?
C31F C32F H32F 122.0 . . ?
C30F C33F H33C 108.1 . . ?
C30F C33F H33D 108.1 . . ?
H33C C33F H33D 107.3 . . ?
C34F C33F C30F 116.6(10) . . ?
C34F C33F H33C 108.1 . . ?
C34F C33F H33D 108.1 . . ?
C33F C34F H34C 113.3 . . ?
C33F C34F H34D 113.3 . . ?
C33F C34F N6F 91.7(12) . . ?
H34C C34F H34D 110.7 . . ?
N6F C34F H34C 113.3 . . ?
N6F C34F H34D 113.3 . . ?
C34F N6F H6FA 112.5 . . ?
C34F N6F H6FB 112.5 . . ?
H6FA N6F H6FB 110.0 . . ?
C35F N6F C34F 96.3(12) . . ?
C35F N6F H6FA 112.5 . . ?
C35F N6F H6FB 112.5 . . ?
N6F C35F H35C 107.6 . . ?
N6F C35F H35D 107.6 . . ?
N6F C35F C36F 118.9(10) . . ?
H35C C35F H35D 107.0 . . ?
C36F C35F H35C 107.6 . . ?
C36F C35F H35D 107.6 . . ?
C37F C36F C35F 120.3(17) . . ?
C37F C36F C41F 120.0 . . ?
C41F C36F C35F 119.7(17) . . ?
C36F C37F H37F 120.0 . . ?
C38F C37F C36F 120.0 . . ?
C38F C37F H37F 120.0 . . ?
C37F C38F H38F 120.0 . . ?
C37F C38F C39F 120.0 . . ?
C39F C38F H38F 120.0 . . ?
C38F C39F S42F 125.1(12) . . ?
C40F C39F C38F 120.0 . . ?
C40F C39F S42F 114.9(12) . . ?
C39F C40F H40F 120.0 . . ?
C39F C40F C41F 120.0 . . ?
C41F C40F H40F 120.0 . . ?
C36F C41F H41F 120.0 . . ?
C40F C41F C36F 120.0 . . ?
C40F C41F H41F 120.0 . . ?
C39F S42F C93 114.4(12) . . ?
C0AK C183 C0B0 120.4(8) . . ?
C0AK C183 C0A4 120.0 . . ?
C0A4 C183 C0B0 119.6(8) . . ?
C183 C0AK H0AK 120.0 . . ?
C183 C0AK C160 120.0 . . ?
C160 C0AK H0AK 120.0 . . ?
C0AK C160 H160 120.0 . . ?
C0B3 C160 C0AK 120.0 . . ?
C0B3 C160 H160 120.0 . . ?
C160 C0B3 H0B3 120.0 . . ?
C160 C0B3 C170 120.0 . . ?
C170 C0B3 H0B3 120.0 . . ?
C0B3 C170 H170 120.0 . . ?
C0A4 C170 C0B3 120.0 . . ?
C0A4 C170 H170 120.0 . . ?
C183 C0A4 H0A4 120.0 . . ?
C170 C0A4 C183 120.0 . . ?
C170 C0A4 H0A4 120.0 . . ?
C06G C1 H1A 109.5 . . ?
C06G C1 H1B 109.5 . . ?
C06G C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C084 C7 H7A 109.5 . . ?
C084 C7 H7B 109.5 . . ?
C084 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C0AP C189 H18J 109.5 . . ?
C0AP C189 H18K 109.5 . . ?
C0AP C189 H18L 109.5 . . ?
H18J C189 H18K 109.5 . . ?
H18J C189 H18L 109.5 . . ?
H18K C189 H18L 109.5 . . ?
C0BK C38 H38I 109.5 . . ?
C0BK C38 H38J 109.5 . . ?
C0BK C38 H38K 109.5 . . ?
H38I C38 H38J 109.5 . . ?
H38I C38 H38K 109.5 . . ?
H38J C38 H38K 109.5 . . ?
S21E C18 H18A 109.5 . . ?
S21E C18 H18B 109.5 . . ?
S21E C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S21F C79 H79A 109.5 . . ?
S21F C79 H79B 109.5 . . ?
S21F C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
S42F C93 H93A 109.5 . . ?
S42F C93 H93B 109.5 . . ?
S42F C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
S42E C313 H31A 109.5 . . ?
S42E C313 H31B 109.5 . . ?
S42E C313 H31C 109.5 . . ?
H31A C313 H31B 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C1S O1S H1S 107.6 . . ?
O1S C1S C2S 117(2) . . ?
O2S C1S O1S 122(2) . . ?
O2S C1S C2S 118(2) . . ?
C3S C2S C1S 110.1(18) . . ?
C3S C2S C4S 108.0(18) . . ?
C3S C2S C5S 115(2) . . ?
C4S C2S C1S 111.7(19) . . ?
C5S C2S C1S 108.2(17) . . ?
C5S C2S C4S 103.9(18) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S C4S H4SA 109.5 . . ?
C2S C4S H4SB 109.5 . . ?
C2S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C2S C5S H5SA 109.5 . . ?
C2S C5S H5SB 109.5 . . ?
C2S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C8 C3 C4 120.0 . . ?
C8 C3 C0AR 119.2(8) . . ?
C4 C3 C0AR 120.7(8) . . ?
C3 C8 H8 120.0 . . ?
C3 C8 C6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C08T C6 C8 120.0 . . ?
C08T C6 H6 120.0 . . ?
C6 C08T H08T 120.0 . . ?
C6 C08T C5 120.0 . . ?
C5 C08T H08T 120.0 . . ?
C08T C5 H5 120.0 . . ?
C08T C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C0AR H0AD 109.5 . . ?
C3 C0AR H0AE 109.5 . . ?
C3 C0AR H0AF 109.5 . . ?
H0AD C0AR H0AE 109.5 . . ?
H0AD C0AR H0AF 109.5 . . ?
H0AE C0AR H0AF 109.5 . . ?
C10 C9 C11 120.0 . . ?
C10 C9 C12 119.6(8) . . ?
C11 C9 C12 120.4(8) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C13 120.0 . . ?
C13 C10 H10 120.0 . . ?
C10 C13 H13 120.0 . . ?
C14 C13 C10 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C0BC C14 C13 120.0 . . ?
C0BC C14 H14 120.0 . . ?
C14 C0BC H0BM 120.0 . . ?
C14 C0BC C11 120.0 . . ?
C11 C0BC H0BM 120.0 . . ?
C9 C11 H11 120.0 . . ?
C0BC C11 C9 120.0 . . ?
C0BC C11 H11 120.0 . . ?
C9 C12 H12E 109.5 . . ?
C9 C12 H12F 109.5 . . ?
C9 C12 H12G 109.5 . . ?
H12E C12 H12F 109.5 . . ?
H12E C12 H12G 109.5 . . ?
H12F C12 H12G 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
Cr1A O1A C1A O2A -16(3) . . . . ?
Cr1A O1A C1A C2A 164.7(9) . . . . ?
Cr1A O3A C6A O4A -10(2) . . . . ?
Cr1A O3A C6A C7A 170.0(8) . . . . ?
Cr1A O30A C71A O29A 17(2) . . . . ?
Cr1A O30A C71A C72A -164.5(9) . . . . ?
Cr1A O32A C76A O31A -2(2) . . . . ?
Cr1A O32A C76A C77A 176.3(7) . . . . ?
Cr2A O2A C1A O1A -1(3) . . . . ?
Cr2A O2A C1A C2A 178.7(11) . . . . ?
Cr2A O4A C6A O3A -8(2) . . . . ?
Cr2A O4A C6A C7A 171.6(9) . . . . ?
Cr2A O5A C11A O6A 8(3) . . . . ?
Cr2A O5A C11A C12A -179.4(11) . . . . ?
Cr2A O7A C16A O8A -10.4(19) . . . . ?
Cr2A O7A C16A C17A 171.1(9) . . . . ?
Cr3A O6A C11A O5A -23(2) . . . . ?
Cr3A O6A C11A C12A 165.0(9) . . . . ?
Cr3A O8A C16A O7A -0.6(18) . . . . ?
Cr3A O8A C16A C17A 177.9(7) . . . . ?
Cr3A O9A C21A O10A 13(2) . . . . ?
Cr3A O9A C21A C22A -168.5(9) . . . . ?
Cr3A O11A C26A O12A 5(2) . . . . ?
Cr3A O11A C26A C27A 177.0(9) . . . . ?
Cr4A O10A C21A O9A 9(2) . . . . ?
Cr4A O10A C21A C22A -169.5(9) . . . . ?
Cr4A O12A C26A O11A 15.9(19) . . . . ?
Cr4A O12A C26A C27A -156.0(8) . . . . ?
Cr4A O13A C31A O14A 2(2) . . . . ?
Cr4A O13A C31A C32A -177.9(8) . . . . ?
Cr4A O15A C36A O16A 16(2) . . . . ?
Cr4A O15A C36A C37A -161.3(8) . . . . ?
Cr5A O14A C31A O13A -7(2) . . . . ?
Cr5A O14A C31A C32A 173.2(9) . . . . ?
Cr5A O16A C36A O15A -20.6(19) . . . . ?
Cr5A O16A C36A C37A 156.7(8) . . . . ?
Cr5A O17A C41A O18A 2(2) . . . . ?
Cr5A O17A C41A C42A -177.3(9) . . . . ?
Cr5A O19A C46A O20A -9(2) . . . . ?
Cr5A O19A C46A C47A 160.3(10) . . . . ?
Cr6A O18A C41A O17A 4(2) . . . . ?
Cr6A O18A C41A C42A -177.0(8) . . . . ?
Cr6A O20A C46A O19A 14(2) . . . . ?
Cr6A O20A C46A C47A -155.9(10) . . . . ?
Cr6A O21A C51A O22A -6(2) . . . . ?
Cr6A O21A C51A C52A 165.6(8) . . . . ?
Cr6A O23A C56A O24A -1.3(16) . . . . ?
Cr6A O23A C56A C57A 179.6(7) . . . . ?
Cr7A O22A C51A O21A -15(2) . . . . ?
Cr7A O22A C51A C52A 173.0(8) . . . . ?
Cr7A O24A C56A O23A -19.5(15) . . . . ?
Cr7A O24A C56A C57A 159.6(6) . . . . ?
Cr7A O25A C61A O26A 2(2) . . . . ?
Cr7A O25A C61A C62A -173.3(9) . . . . ?
Cr7A O27A C66A O28A 6(2) . . . . ?
Cr7A O27A C66A C67A 168.8(9) . . . . ?
Cr8A O26A C61A O25A 15(2) . . . . ?
Cr8A O26A C61A C62A -169.9(10) . . . . ?
Cr8A O28A C66A O27A 13(2) . . . . ?
Cr8A O28A C66A C67A -151.0(9) . . . . ?
Cr8A O29A C71A O30A 4(2) . . . . ?
Cr8A O29A C71A C72A -174.8(10) . . . . ?
Cr8A O31A C76A O32A 21.4(17) . . . . ?
Cr8A O31A C76A C77A -157.5(7) . . . . ?
F1A Cr2A F2A Cr3A 133.6(4) . . . . ?
F6A Cr6A F5A Cr5A 138.9(4) . . . . ?
O1A C1A C2A C3A 26(2) . . . . ?
O1A C1A C2A C4A 151.7(17) . . . . ?
O1A C1A C2A C5A -96.0(19) . . . . ?
O2A C1A C2A C3A -153.6(17) . . . . ?
O2A C1A C2A C4A -28(2) . . . . ?
O2A C1A C2A C5A 85(2) . . . . ?
O3A C6A C7A C8A -131.9(16) . . . . ?
O3A C6A C7A C9A 106.6(16) . . . . ?
O3A C6A C7A C10A -9.9(18) . . . . ?
O4A Cr2A F2A Cr3A -135.3(4) . . . . ?
O4A C6A C7A C8A 48.0(19) . . . . ?
O4A C6A C7A C9A -73.5(17) . . . . ?
O4A C6A C7A C10A 170.0(14) . . . . ?
O5A Cr2A F2A Cr3A -47.2(5) . . . . ?
O5A C11A C12A C13A 75.2(18) . . . . ?
O5A C11A C12A C14A -51.3(19) . . . . ?
O5A C11A C12A C15A -166.0(16) . . . . ?
O6A C11A C12A C13A -112.1(15) . . . . ?
O6A C11A C12A C14A 121.3(16) . . . . ?
O6A C11A C12A C15A 6.7(18) . . . . ?
O7A Cr2A F2A Cr3A 44.2(5) . . . . ?
O7A C16A C17A C18A -59.5(15) . . . . ?
O7A C16A C17A C19A 59.6(15) . . . . ?
O7A C16A C17A C20A 179.6(13) . . . . ?
O8A C16A C17A C18A 121.8(13) . . . . ?
O8A C16A C17A C19A -119.0(14) . . . . ?
O8A C16A C17A C20A 1.0(16) . . . . ?
O9A C21A C22A C23A -6.8(18) . . . . ?
O9A C21A C22A C24A -127.6(13) . . . . ?
O9A C21A C22A C25A 115.4(14) . . . . ?
O10A C21A C22A C23A 172.2(14) . . . . ?
O10A C21A C22A C24A 51.4(15) . . . . ?
O10A C21A C22A C25A -65.5(16) . . . . ?
O11A C26A C27A C28A -61.3(14) . . . . ?
O11A C26A C27A C29A 178.1(12) . . . . ?
O11A C26A C27A C30A 55.6(16) . . . . ?
O12A C26A C27A C28A 111.1(13) . . . . ?
O12A C26A C27A C29A -9.5(17) . . . . ?
O12A C26A C27A C30A -132.0(14) . . . . ?
O13A C31A C32A C33A -33.2(16) . . . . ?
O13A C31A C32A C34A -154.4(11) . . . . ?
O13A C31A C32A C35A 87.8(12) . . . . ?
O14A C31A C32A C33A 147.0(13) . . . . ?
O14A C31A C32A C34A 25.9(15) . . . . ?
O14A C31A C32A C35A -91.9(14) . . . . ?
O15A C36A C37A C38A -25.1(15) . . . . ?
O15A C36A C37A C39A 95.7(14) . . . . ?
O15A C36A C37A C40A -147.1(12) . . . . ?
O16A C36A C37A C38A 157.5(11) . . . . ?
O16A C36A C37A C39A -81.7(14) . . . . ?
O16A C36A C37A C40A 35.5(15) . . . . ?
O17A C41A C42A C43A -20.5(19) . . . . ?
O17A C41A C42A C44A 97.0(16) . . . . ?
O17A C41A C42A C45A -145.5(15) . . . . ?
O18A Cr6A F5A Cr5A -41.8(4) . . . . ?
O18A C41A C42A C43A 160.0(15) . . . . ?
O18A C41A C42A C44A -82.5(17) . . . . ?
O18A C41A C42A C45A 35.0(17) . . . . ?
O19A C46A C47A C48A 29.9(19) . . . . ?
O19A C46A C47A C49A -91.3(16) . . . . ?
O19A C46A C47A C50A 154.6(15) . . . . ?
O20A Cr6A F5A Cr5A 48.3(4) . . . . ?
O20A C46A C47A C48A -159.6(15) . . . . ?
O20A C46A C47A C49A 79.2(17) . . . . ?
O20A C46A C47A C50A -34.9(19) . . . . ?
O21A C51A C52A C53A -65.4(17) . . . . ?
O21A C51A C52A C54A 55.5(18) . . . . ?
O21A C51A C52A C55A 173.8(15) . . . . ?
O22A C51A C52A C53A 107.5(15) . . . . ?
O22A C51A C52A C54A -131.6(16) . . . . ?
O22A C51A C52A C55A -13.4(18) . . . . ?
O23A Cr6A F5A Cr5A -129.7(4) . . . . ?
O23A C56A C57A C58A -177.6(9) . . . . ?
O23A C56A C57A C59A -56.4(11) . . . . ?
O23A C56A C57A C60A 61.9(10) . . . . ?
O24A C56A C57A C58A 3.3(12) . . . . ?
O24A C56A C57A C59A 124.4(10) . . . . ?
O24A C56A C57A C60A -117.2(9) . . . . ?
O25A C61A C62A C63A 37.3(18) . . . . ?
O25A C61A C62A C64A -81.5(16) . . . . ?
O25A C61A C62A C65A 160.1(15) . . . . ?
O26A C61A C62A C63A -138.4(16) . . . . ?
O26A C61A C62A C64A 102.8(16) . . . . ?
O26A C61A C62A C65A -16(2) . . . . ?
O27A C66A C67A C68A 28.7(19) . . . . ?
O27A C66A C67A C69A 151.5(14) . . . . ?
O27A C66A C67A C70A -92.7(16) . . . . ?
O28A C66A C67A C68A -166.5(14) . . . . ?
O28A C66A C67A C69A -43.7(17) . . . . ?
O28A C66A C67A C70A 72.1(16) . . . . ?
O29A C71A C72A C73A -4(2) . . . . ?
O29A C71A C72A C74A -127.8(18) . . . . ?
O29A C71A C72A C75A 117.8(16) . . . . ?
O30A C71A C72A C73A 177.3(16) . . . . ?
O30A C71A C72A C74A 53.5(19) . . . . ?
O30A C71A C72A C75A -60.9(17) . . . . ?
O31A C76A C77A C78A -5.0(14) . . . . ?
O31A C76A C77A C79A 114.1(12) . . . . ?
O31A C76A C77A C80A -126.4(11) . . . . ?
O32A C76A C77A C78A 176.1(10) . . . . ?
O32A C76A C77A C79A -64.8(13) . . . . ?
O32A C76A C77A C80A 54.7(14) . . . . ?
Cr1C O1C C1C O2C -10(2) . . . . ?
Cr1C O1C C1C C2C 176.9(8) . . . . ?
Cr1C O3C C6C O4C -2.6(19) . . . . ?
Cr1C O3C C6C C7C 178.7(8) . . . . ?
Cr1C O30C C71C O29C 2(2) . . . . ?
Cr1C O30C C71C C72C -174.2(8) . . . . ?
Cr1C O32C C76C O31C -5.3(19) . . . . ?
Cr1C O32C C76C C77C 173.4(8) . . . . ?
Cr2C O2C C1C O1C 22(2) . . . . ?
Cr2C O2C C1C C2C -164.8(9) . . . . ?
Cr2C O4C C6C O3C 11.8(17) . . . . ?
Cr2C O4C C6C C7C -169.7(8) . . . . ?
Cr2C O5C C11C O6C -17(2) . . . . ?
Cr2C O5C C11C C12C 166.3(10) . . . . ?
Cr2C O7C C16C O8C -7(2) . . . . ?
Cr2C O7C C16C C17C -177.7(9) . . . . ?
Cr3C O6C C11C O5C -10(3) . . . . ?
Cr3C O6C C11C C12C 166.8(10) . . . . ?
Cr3C O8C C16C O7C -20.6(18) . . . . ?
Cr3C O8C C16C C17C 150.5(9) . . . . ?
Cr3C O9C C21C O10C -5(2) . . . . ?
Cr3C O9C C21C C22C -177.2(8) . . . . ?
Cr3C O11C C26C O12C -3.6(19) . . . . ?
Cr3C O11C C26C C27C 170.4(7) . . . . ?
Cr4C O10C C21C O9C 25(2) . . . . ?
Cr4C O10C C21C C22C -163.1(9) . . . . ?
Cr4C O12C C26C O11C 17.6(19) . . . . ?
Cr4C O12C C26C C27C -156.4(8) . . . . ?
Cr4C O13C C31C O14C 6(3) . . . . ?
Cr4C O13C C31C C32C 173.3(11) . . . . ?
Cr4C O15C C36C O16C 2(3) . . . . ?
Cr4C O15C C36C C37C -169.3(11) . . . . ?
Cr5C O14C C31C O13C -25(3) . . . . ?
Cr5C O14C C31C C32C 167.1(11) . . . . ?
Cr5C O16C C36C O15C -13(3) . . . . ?
Cr5C O16C C36C C37C 157.5(11) . . . . ?
Cr5C O17C C41C O18C 13(2) . . . . ?
Cr5C O17C C41C C42C -164.3(9) . . . . ?
Cr5C O19C C46C O20C 9.1(18) . . . . ?
Cr5C O19C C46C C47C -171.6(7) . . . . ?
Cr6C O18C C41C O17C 15(2) . . . . ?
Cr6C O18C C41C C42C -167.4(8) . . . . ?
Cr6C O20C C46C O19C 17.4(16) . . . . ?
Cr6C O20C C46C C47C -161.8(7) . . . . ?
Cr6C O21C C51C O22C -8(2) . . . . ?
Cr6C O21C C51C C52C 171.1(8) . . . . ?
Cr6C O23C C56C O24C -15(2) . . . . ?
Cr6C O23C C56C C57C 167.1(9) . . . . ?
Cr7C O22C C51C O21C -13(2) . . . . ?
Cr7C O22C C51C C52C 168.0(9) . . . . ?
Cr7C O24C C56C O23C -9(2) . . . . ?
Cr7C O24C C56C C57C 168.3(9) . . . . ?
Cr7C O25C C61C O26C -14(2) . . . . ?
Cr7C O25C C61C C62C 169.7(9) . . . . ?
Cr7C O27C C66C O28C -21.3(15) . . . . ?
Cr7C O27C C66C C67C 157.4(6) . . . . ?
Cr8C O26C C61C O25C -5(2) . . . . ?
Cr8C O26C C61C C62C 170.9(9) . . . . ?
Cr8C O28C C66C O27C 3.3(18) . . . . ?
Cr8C O28C C66C C67C -175.4(7) . . . . ?
Cr8C O29C C71C O30C 18(2) . . . . ?
Cr8C O29C C71C C72C -165.5(8) . . . . ?
Cr8C O31C C76C O32C 21.6(17) . . . . ?
Cr8C O31C C76C C77C -157.0(8) . . . . ?
F1C Cr1C F8C Cr8C -132.9(4) . . . . ?
F5C Cr5C F4C Cr4C -140.1(4) . . . . ?
O1C C1C C2C C3C 50.0(17) . . . . ?
O1C C1C C2C C4C 167.0(12) . . . . ?
O1C C1C C2C C5C -74.0(15) . . . . ?
O2C C1C C2C C3C -123.7(16) . . . . ?
O2C C1C C2C C4C -6.7(17) . . . . ?
O2C C1C C2C C5C 112.2(15) . . . . ?
O3C Cr1C F8C Cr8C 136.0(4) . . . . ?
O3C C6C C7C C8C -63.0(14) . . . . ?
O3C C6C C7C C9C 178.2(11) . . . . ?
O3C C6C C7C C10C 55.6(15) . . . . ?
O4C C6C C7C C8C 118.4(13) . . . . ?
O4C C6C C7C C9C -0.5(16) . . . . ?
O4C C6C C7C C10C -123.0(13) . . . . ?
O5C C11C C12C C13C 115.2(15) . . . . ?
O5C C11C C12C C14C -11(2) . . . . ?
O5C C11C C12C C15C -132.2(15) . . . . ?
O6C C11C C12C C13C -61.8(18) . . . . ?
O6C C11C C12C C14C 172.1(16) . . . . ?
O6C C11C C12C C15C 50.7(18) . . . . ?
O7C C16C C17C C18C -51.3(17) . . . . ?
O7C C16C C17C C19C 65.9(15) . . . . ?
O7C C16C C17C C20C -176.3(13) . . . . ?
O8C C16C C17C C18C 137.0(15) . . . . ?
O8C C16C C17C C19C -105.7(14) . . . . ?
O8C C16C C17C C20C 12.1(18) . . . . ?
O9C C21C C22C C23C -54.1(16) . . . . ?
O9C C21C C22C C24C -174.3(12) . . . . ?
O9C C21C C22C C25C 66.1(15) . . . . ?
O10C C21C C22C C23C 133.4(15) . . . . ?
O10C C21C C22C C24C 13.2(17) . . . . ?
O10C C21C C22C C25C -106.5(15) . . . . ?
O11C C26C C27C C28C -91.3(14) . . . . ?
O11C C26C C27C C29C 149.2(12) . . . . ?
O11C C26C C27C C30C 26.6(15) . . . . ?
O12C C26C C27C C28C 82.9(15) . . . . ?
O12C C26C C27C C29C -36.5(16) . . . . ?
O12C C26C C27C C30C -159.2(12) . . . . ?
O13C C31C C32C C33C 10(2) . . . . ?
O13C C31C C32C C34C -106.3(19) . . . . ?
O13C C31C C32C C35C 140.6(18) . . . . ?
O14C Cr5C F4C Cr4C 39.1(5) . . . . ?
O14C C31C C32C C33C 178.5(17) . . . . ?
O14C C31C C32C C34C 62.5(19) . . . . ?
O14C C31C C32C C35C -51(2) . . . . ?
O15C C36C C37C C38C -29(2) . . . . ?
O15C C36C C37C C39C 91(2) . . . . ?
O15C C36C C37C C40C -153.6(19) . . . . ?
O16C Cr5C F4C Cr4C -50.3(4) . . . . ?
O16C C36C C37C C38C 158.9(18) . . . . ?
O16C C36C C37C C39C -80(2) . . . . ?
O16C C36C C37C C40C 35(2) . . . . ?
O17C C41C C42C C43C -1.4(18) . . . . ?
O17C C41C C42C C44C 116.1(15) . . . . ?
O17C C41C C42C C45C -124.0(15) . . . . ?
O18C C41C C42C C43C -179.2(12) . . . . ?
O18C C41C C42C C44C -61.6(15) . . . . ?
O18C C41C C42C C45C 58.2(17) . . . . ?
O19C Cr5C F4C Cr4C 127.2(4) . . . . ?
O19C C46C C47C C48C 58.3(14) . . . . ?
O19C C46C C47C C49C -60.0(13) . . . . ?
O19C C46C C47C C50C -179.3(10) . . . . ?
O20C C46C C47C C48C -122.4(12) . . . . ?
O20C C46C C47C C49C 119.3(12) . . . . ?
O20C C46C C47C C50C 0.0(14) . . . . ?
O21C C51C C52C C53C -31.6(18) . . . . ?
O21C C51C C52C C54C 88.7(16) . . . . ?
O21C C51C C52C C55C -153.4(15) . . . . ?
O22C C51C C52C C53C 147.1(16) . . . . ?
O22C C51C C52C C54C -92.5(16) . . . . ?
O22C C51C C52C C55C 25.3(18) . . . . ?
O23C C56C C57C C58C -177.1(13) . . . . ?
O23C C56C C57C C59C -59.6(15) . . . . ?
O23C C56C C57C C60C 48.9(17) . . . . ?
O24C C56C C57C C58C 5.0(19) . . . . ?
O24C C56C C57C C59C 122.5(14) . . . . ?
O24C C56C C57C C60C -129.0(14) . . . . ?
O25C C61C C62C C63C 44.3(17) . . . . ?
O25C C61C C62C C64C -71.3(17) . . . . ?
O25C C61C C62C C65C 164.1(14) . . . . ?
O26C C61C C62C C63C -132.4(14) . . . . ?
O26C C61C C62C C64C 112.0(17) . . . . ?
O26C C61C C62C C65C -12.6(19) . . . . ?
O27C C66C C67C C68C 7.9(12) . . . . ?
O27C C66C C67C C69C 132.5(10) . . . . ?
O27C C66C C67C C70C -112.7(10) . . . . ?
O28C C66C C67C C68C -173.3(9) . . . . ?
O28C C66C C67C C69C -48.7(12) . . . . ?
O28C C66C C67C C70C 66.1(11) . . . . ?
O29C C71C C72C C73C 56.4(16) . . . . ?
O29C C71C C72C C74C -65.1(15) . . . . ?
O29C C71C C72C C75C 180.0(12) . . . . ?
O30C Cr1C F8C Cr8C 48.1(5) . . . . ?
O30C C71C C72C C73C -127.1(14) . . . . ?
O30C C71C C72C C74C 111.4(14) . . . . ?
O30C C71C C72C C75C -3.6(16) . . . . ?
O31C C76C C77C C78C 0.6(16) . . . . ?
O31C C76C C77C C79C 118.7(13) . . . . ?
O31C C76C C77C C80C -125.2(12) . . . . ?
O32C Cr1C F8C Cr8C -42.6(4) . . . . ?
O32C C76C C77C C78C -178.1(11) . . . . ?
O32C C76C C77C C79C -60.0(13) . . . . ?
O32C C76C C77C C80C 56.1(14) . . . . ?
Cu1E N1E C1E N2E -176.9(7) . . . . ?
Cu1E N1E C4E C3E 177.3(8) . . . . ?
Cu1E O6E C43E O5E 5.1(15) . . . . ?
Cu1E O6E C43E C44E -176.5(7) . . . . ?
Cu1E O8E C48E O7E 8.2(17) . . . . ?
Cu1E O8E C48E C49E -176.8(8) . . . . ?
Cu1E O10E C53E O9E 7(2) . . . . ?
Cu1E O10E C53E C54E -174.3(8) . . . . ?
Cu1E O12E C58E O11E -7.5(18) . . . . ?
Cu1E O12E C58E C59E 174.7(8) . . . . ?
Cu2E N5E C22E N4E 179.3(7) . . . . ?
Cu2E N5E C23E C24E -180.0(7) . . . . ?
Cu2E O5E C43E O6E -1.3(15) . . . . ?
Cu2E O5E C43E C44E -179.7(7) . . . . ?
Cu2E O7E C48E O8E -4.7(17) . . . . ?
Cu2E O7E C48E C49E -179.8(8) . . . . ?
Cu2E O9E C53E O10E -1.5(18) . . . . ?
Cu2E O9E C53E C54E 179.3(9) . . . . ?
Cu2E O11E C58E O12E 11.0(18) . . . . ?
Cu2E O11E C58E C59E -171.2(8) . . . . ?
Cu3E N4E C22E N5E -177.8(7) . . . . ?
Cu3E N4E C25E C24E 177.6(7) . . . . ?
Cu3E O14E C63E O13E 1.9(15) . . . . ?
Cu3E O14E C63E C64E -177.4(7) . . . . ?
Cu3E O16E C68E O15E -2.0(17) . . . . ?
Cu3E O16E C68E C69E 177.4(8) . . . . ?
Cu3E O18E C73E O17E -1.9(17) . . . . ?
Cu3E O18E C73E C74E 176.5(7) . . . . ?
Cu3E O20E C78E O19E -1.0(15) . . . . ?
Cu3E O20E C78E C79E 177.8(7) . . . . ?
Cu4E N2E C1E N1E 177.2(8) 1_655 . . . ?
Cu4E N2E C2E C3E -177.5(7) 1_655 . . . ?
Cu4E O13E C63E O14E -3.1(15) . . . . ?
Cu4E O13E C63E C64E 176.2(7) . . . . ?
Cu4E O15E C68E O16E 1.6(16) . . . . ?
Cu4E O15E C68E C69E -177.9(8) . . . . ?
Cu4E O17E C73E O18E 0.7(18) . . . . ?
Cu4E O17E C73E C74E -177.7(7) . . . . ?
Cu4E O19E C78E O20E 0.5(16) . . . . ?
Cu4E O19E C78E C79E -178.3(7) . . . . ?
C0AP C30 C0A1 C2 0.0 . . . . ?
C30 C0AP C77 C0BB 0.0 . . . . ?
C30 C0A1 C2 C0BB 0.0 . . . . ?
C0A1 C2 C0BB C77 0.0 . . . . ?
C2 C0BB C77 C0AP 0.0 . . . . ?
C77 C0AP C30 C0A1 0.0 . . . . ?
O1E C6E C7E C8E 179.92(17) . . . . ?
O1E C6E C11E C10E -179.94(16) . . . . ?
O1E C6F C7F C8F -168(3) . . . . ?
O1E C6F C11F C10F 164(3) . . . . ?
N2E C2E C3E C4E 0.7(16) . . . . ?
N2E C2E C3E C5E 178.6(10) . . . . ?
C1E N1E C4E C3E -0.2(16) . . . . ?
C1E N2E C2E C3E -0.5(16) . . . . ?
C2E N2E C1E N1E -0.1(16) . . . . ?
C2E C3E C4E N1E -0.3(16) . . . . ?
C2E C3E C5E O1E -179.0(9) . . . . ?
C2E C3E C5E O2E 3.3(18) . . . . ?
C4E N1E C1E N2E 0.5(15) . . . . ?
C4E C3E C5E O1E -1.2(15) . . . . ?
C4E C3E C5E O2E -178.9(12) . . . . ?
C5E O1E C6E C7E 137.1(11) . . . . ?
C5E O1E C6E C11E -42.9(11) . . . . ?
C5E O1E C6F C7F -49(5) . . . . ?
C5E O1E C6F C11F 136(2) . . . . ?
C5E C3E C4E N1E -178.2(10) . . . . ?
C6E O1E C5E O2E -6.9(18) . . . . ?
C6E O1E C5E C3E 175.3(10) . . . . ?
C6E C7E C8E C9E 0.1(2) . . . . ?
C7E C6E C11E C10E 0.0(3) . . . . ?
C7E C8E C9E C10E -0.1(2) . . . . ?
C7E C8E C9E C12E -179.99(13) . . . . ?
C8E C9E C10E C11E 0.1(2) . . . . ?
C8E C9E C12E C13E -62.8(14) . . . . ?
C9E C10E C11E C6E 0.0(2) . . . . ?
C9E C12E C13E N3E 167.4(12) . . . . ?
C10E C9E C12E C13E 117.3(14) . . . . ?
C11E C6E C7E C8E 0.0(3) . . . . ?
C12E C9E C10E C11E 179.97(13) . . . . ?
C12E C13E N3E C14E 170.0(14) . . . . ?
C13E N3E C14E C15E 173.6(14) . . . . ?
N3E C14E C15E C16E -92.0(16) . . . . ?
N3E C14E C15E C20E 88.1(16) . . . . ?
C14E C15E C16E C17E -179.99(9) . . . . ?
C14E C15E C20E C19E 179.99(9) . . . . ?
C15E C16E C17E C18E 0.0 . . . . ?
C16E C15E C20E C19E 0.0 . . . . ?
C16E C17E C18E C19E 0.0 . . . . ?
C16E C17E C18E S21E 180.0(3) . . . . ?
C17E C18E C19E C20E 0.0 . . . . ?
C17E C18E S21E C18 19(2) . . . . ?
C18E C19E C20E C15E 0.0 . . . . ?
C19E C18E S21E C18 -161(2) . . . . ?
C20E C15E C16E C17E 0.0 . . . . ?
S21E C18E C19E C20E -180.0(2) . . . . ?
O3E C27E C28E C29E 179.9(3) . . . . ?
O3E C27E C32E C31E -179.9(5) . . . . ?
O3E C27F C28F C29F -179.8(3) . . . . ?
O3E C27F C32F C31F 179.8(3) . . . . ?
N5E C23E C24E C25E -1.0(15) . . . . ?
N5E C23E C24E C26E 179.1(9) . . . . ?
C22E N4E C25E C24E -2.3(14) . . . . ?
C22E N5E C23E C24E 0.8(14) . . . . ?
C23E N5E C22E N4E -1.4(14) . . . . ?
C23E C24E C25E N4E 1.8(14) . . . . ?
C23E C24E C26E O3E 178.9(9) . . . . ?
C23E C24E C26E O4E -5.7(18) . . . . ?
C25E N4E C22E N5E 2.2(14) . . . . ?
C25E C24E C26E O3E -1.1(14) . . . . ?
C25E C24E C26E O4E 174.3(11) . . . . ?
C26E O3E C27E C28E 48.2(14) . . . . ?
C26E O3E C27E C32E -132.0(14) . . . . ?
C26E O3E C27F C28F -133.5(10) . . . . ?
C26E O3E C27F C32F 46.5(10) . . . . ?
C26E C24E C25E N4E -178.2(9) . . . . ?
C27E O3E C26E O4E -2(2) . . . . ?
C27E O3E C26E C24E 174.1(14) . . . . ?
C27E C28E C29E C30E 0.1(3) . . . . ?
C28E C27E C32E C31E 0.0(7) . . . . ?
C28E C29E C30E C31E -0.1(7) . . . . ?
C28E C29E C30E C33E -179.8(4) . . . . ?
C29E C30E C31E C32E 0.1(9) . . . . ?
C29E C30E C33E C34E -115(2) . . . . ?
C30E C31E C32E C27E 0.0(9) . . . . ?
C30E C33E C34E N6E -154.6(17) . . . . ?
C31E C30E C33E C34E 65(2) . . . . ?
C32E C27E C28E C29E 0.0(3) . . . . ?
C33E C30E C31E C32E 179.8(6) . . . . ?
C33E C34E N6E C35E -140(2) . . . . ?
C34E N6E C35E C36E -174(2) . . . . ?
N6E C35E C36E C37E -85(2) . . . . ?
N6E C35E C36E C41E 95(2) . . . . ?
C35E C36E C37E C38E 180.0(3) . . . . ?
C35E C36E C41E C40E -180.0(3) . . . . ?
C36E C37E C38E C39E 0.0 . . . . ?
C37E C36E C41E C40E 0.0 . . . . ?
C37E C38E C39E C40E 0.0 . . . . ?
C37E C38E C39E S42E 179.9(3) . . . . ?
C38E C39E C40E C41E 0.0 . . . . ?
C38E C39E S42E C313 77(2) . . . . ?
C39E C40E C41E C36E 0.0 . . . . ?
C40E C39E S42E C313 -103(2) . . . . ?
C41E C36E C37E C38E 0.0 . . . . ?
S42E C39E C40E C41E -179.9(2) . . . . ?
O5E C43E C44E C45E -109.0(13) . . . . ?
O5E C43E C44E C46E 132.5(11) . . . . ?
O5E C43E C44E C47E 12.4(16) . . . . ?
O6E C43E C44E C45E 72.5(14) . . . . ?
O6E C43E C44E C46E -46.0(14) . . . . ?
O6E C43E C44E C47E -166.0(13) . . . . ?
O7E C48E C49E C50E 110.6(14) . . . . ?
O7E C48E C49E C51E -128.3(15) . . . . ?
O7E C48E C49E C52E -13.2(19) . . . . ?
O8E C48E C49E C50E -64.8(17) . . . . ?
O8E C48E C49E C51E 56.4(17) . . . . ?
O8E C48E C49E C52E 171.4(16) . . . . ?
O9E C53E C54E C55E 140.0(14) . . . . ?
O9E C53E C54E C56E -104.2(15) . . . . ?
O9E C53E C54E C57E 15.0(19) . . . . ?
O10E C53E C54E C55E -39.3(17) . . . . ?
O10E C53E C54E C56E 76.5(16) . . . . ?
O10E C53E C54E C57E -164.3(15) . . . . ?
O11E C58E C59E C60E 178.0(12) . . . . ?
O11E C58E C59E C61E -62.8(14) . . . . ?
O11E C58E C59E C62E 54.4(16) . . . . ?
O12E C58E C59E C60E -4.1(17) . . . . ?
O12E C58E C59E C61E 115.1(14) . . . . ?
O12E C58E C59E C62E -127.7(14) . . . . ?
O13E C63E C64E C65E -170.7(11) . . . . ?
O13E C63E C64E C66E 68.6(13) . . . . ?
O13E C63E C64E C67E -50.4(14) . . . . ?
O14E C63E C64E C65E 8.7(15) . . . . ?
O14E C63E C64E C66E -112.0(12) . . . . ?
O14E C63E C64E C67E 129.0(12) . . . . ?
O15E C68E C69E C70E -177.3(15) . . . . ?
O15E C68E C69E C71E -52.7(17) . . . . ?
O15E C68E C69E C72E 62.7(17) . . . . ?
O16E C68E C69E C70E 3.2(19) . . . . ?
O16E C68E C69E C71E 127.8(15) . . . . ?
O16E C68E C69E C72E -116.8(16) . . . . ?
O17E C73E C74E C75E -93.6(14) . . . . ?
O17E C73E C74E C76E 27.9(17) . . . . ?
O17E C73E C74E C77E 144.6(14) . . . . ?
O18E C73E C74E C75E 87.9(13) . . . . ?
O18E C73E C74E C76E -150.6(13) . . . . ?
O18E C73E C74E C77E -33.9(17) . . . . ?
O19E C78E C79E C80E 112.4(12) . . . . ?
O19E C78E C79E C81E -6.7(16) . . . . ?
O19E C78E C79E C82E -130.7(11) . . . . ?
O20E C78E C79E C80E -66.5(13) . . . . ?
O20E C78E C79E C81E 174.5(12) . . . . ?
O20E C78E C79E C82E 50.4(13) . . . . ?
C0AQ C080 C0BJ C06Z -179.9(8) . . . . ?
C0AQ C080 C076 C092 179.9(8) . . . . ?
C080 C0BJ C06Z C08S 0.0 . . . . ?
C0BJ C080 C076 C092 0.0 . . . . ?
C0BJ C06Z C08S C092 0.0 . . . . ?
C06Z C08S C092 C076 0.0 . . . . ?
C08S C092 C076 C080 0.0 . . . . ?
C076 C080 C0BJ C06Z 0.0 . . . . ?
C084 C07W C07V C09W 0.0 . . . . ?
C07W C084 C08L C0AY 0.0 . . . . ?
C07W C07V C09W C0AY 0.0 . . . . ?
C07V C09W C0AY C08L 0.0 . . . . ?
C09W C0AY C08L C084 0.0 . . . . ?
C08L C084 C07W C07V 0.0 . . . . ?
C0B0 C183 C0AK C160 -179.0(6) . . . . ?
C0B0 C183 C0A4 C170 179.0(6) . . . . ?
C0B5 C81 C82 C83 -179(2) . . . . ?
C04Y C05B C81 C0B5 180(2) . . . . ?
C04Y C05B C81 C82 -2.3(16) . . . . ?
C04Y C058 C83 C82 0.8(19) . . . . ?
C04Y C058 C83 C84 173.4(16) . . . . ?
C05B C04Y C058 C83 -0.4(19) . . . . ?
C05B C81 C82 C83 2.9(19) . . . . ?
C058 C04Y C05B C81 1.2(18) . . . . ?
C81 C82 C83 C058 -2(2) . . . . ?
C81 C82 C83 C84 -175.3(15) . . . . ?
C05X C06M C081 C0B6 -172.3(18) . . . . ?
C05X C06M C081 C06R -1(2) . . . . ?
C06G C06R C081 C0B6 174.0(19) . . . . ?
C06G C06R C081 C06M 3(3) . . . . ?
C06M C05X C06O C06G 3(2) . . . . ?
C06O C05X C06M C081 -2(2) . . . . ?
C06O C06G C06R C081 -2(3) . . . . ?
C06R C06G C06O C05X -1(2) . . . . ?
C0BK C09Q C098 C0 0.0 . . . . ?
C09Q C0BK C0BL C09R 0.0 . . . . ?
C09Q C098 C0 C09R 0.0 . . . . ?
C098 C0 C09R C0BL 0.0 . . . . ?
C0 C09R C0BL C0BK 0.0 . . . . ?
C0BL C0BK C09Q C098 0.0 . . . . ?
C6F O1E C5E O2E 2(2) . . . . ?
C6F O1E C5E C3E -175.9(18) . . . . ?
C6F C7F C8F C9F -19(5) . . . . ?
C7F C6F C11F C10F -12(5) . . . . ?
C7F C8F C9F C10F 33(4) . . . . ?
C7F C8F C9F C12F -171(3) . . . . ?
C8F C9F C10F C11F -39(4) . . . . ?
C8F C9F C12F C13F -71(3) . . . . ?
C9F C10F C11F C6F 29(5) . . . . ?
C9F C12F C13F N3F 169.3(17) . . . . ?
C10F C9F C12F C13F 83(4) . . . . ?
C11F C6F C7F C8F 7(5) . . . . ?
C12F C9F C10F C11F 165(2) . . . . ?
C12F C13F N3F C14F 144(3) . . . . ?
C13F N3F C14F C15F 165(2) . . . . ?
N3F C14F C15F C16F -64(3) . . . . ?
N3F C14F C15F C20F 116(3) . . . . ?
C14F C15F C16F C17F 179.98(9) . . . . ?
C14F C15F C20F C19F -179.98(9) . . . . ?
C15F C16F C17F C18F 0.0 . . . . ?
C16F C15F C20F C19F 0.0 . . . . ?
C16F C17F C18F C19F 0.0 . . . . ?
C16F C17F C18F S21F 179.9(4) . . . . ?
C17F C18F C19F C20F 0.0 . . . . ?
C17F C18F S21F C79 65(2) . . . . ?
C18F C19F C20F C15F 0.0 . . . . ?
C19F C18F S21F C79 -115(2) . . . . ?
C20F C15F C16F C17F 0.0 . . . . ?
S21F C18F C19F C20F -179.9(3) . . . . ?
C27F O3E C26E O4E -9.3(17) . . . . ?
C27F O3E C26E C24E 166.4(11) . . . . ?
C27F C28F C29F C30F -0.5(6) . . . . ?
C28F C27F C32F C31F -0.2(6) . . . . ?
C28F C29F C30F C31F 0.6(8) . . . . ?
C28F C29F C30F C33F -179.5(5) . . . . ?
C29F C30F C31F C32F -0.6(8) . . . . ?
C29F C30F C33F C34F -96(2) . . . . ?
C30F C31F C32F C27F 0.4(8) . . . . ?
C30F C33F C34F N6F -166.9(18) . . . . ?
C31F C30F C33F C34F 84(2) . . . . ?
C32F C27F C28F C29F 0.3(4) . . . . ?
C33F C30F C31F C32F 179.5(5) . . . . ?
C33F C34F N6F C35F -160(2) . . . . ?
C34F N6F C35F C36F 178(2) . . . . ?
N6F C35F C36F C37F -87(2) . . . . ?
N6F C35F C36F C41F 93(2) . . . . ?
C35F C36F C37F C38F 179.99(9) . . . . ?
C35F C36F C41F C40F -179.99(9) . . . . ?
C36F C37F C38F C39F 0.0 . . . . ?
C37F C36F C41F C40F 0.0 . . . . ?
C37F C38F C39F C40F 0.0 . . . . ?
C37F C38F C39F S42F 179.9(3) . . . . ?
C38F C39F C40F C41F 0.0 . . . . ?
C38F C39F S42F C93 144(2) . . . . ?
C39F C40F C41F C36F 0.0 . . . . ?
C40F C39F S42F C93 -36(2) . . . . ?
C41F C36F C37F C38F 0.0 . . . . ?
S42F C39F C40F C41F -179.9(3) . . . . ?
C183 C0AK C160 C0B3 0.0 . . . . ?
C0AK C183 C0A4 C170 0.0 . . . . ?
C0AK C160 C0B3 C170 0.0 . . . . ?
C160 C0B3 C170 C0A4 0.0 . . . . ?
C0B3 C170 C0A4 C183 0.0 . . . . ?
C0A4 C183 C0AK C160 0.0 . . . . ?
C1 C06G C06O C05X -173.4(17) . . . . ?
C1 C06G C06R C081 170.4(18) . . . . ?
C7 C084 C07W C07V 178.5(15) . . . . ?
C7 C084 C08L C0AY -178.5(15) . . . . ?
C189 C0AP C30 C0A1 -174(2) . . . . ?
C189 C0AP C77 C0BB 174(2) . . . . ?
C38 C0BK C09Q C098 180.0(8) . . . . ?
C38 C0BK C0BL C09R -180.0(8) . . . . ?
O1S C1S C2S C3S -34(6) . . . . ?
O1S C1S C2S C4S 86(6) . . . . ?
O1S C1S C2S C5S -161(5) . . . . ?
O2S C1S C2S C3S 128(5) . . . . ?
O2S C1S C2S C4S -112(5) . . . . ?
O2S C1S C2S C5S 2(5) . . . . ?
C3 C8 C6 C08T 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C6 C08T C5 0.0 . . . . ?
C6 C08T C5 C4 0.0 . . . . ?
C08T C5 C4 C3 0.0 . . . . ?
C4 C3 C8 C6 0.0 . . . . ?
C0AR C3 C8 C6 -177(2) . . . . ?
C0AR C3 C4 C5 177(2) . . . . ?
C9 C10 C13 C14 0.0 . . . . ?
C10 C9 C11 C0BC 0.0 . . . . ?
C10 C13 C14 C0BC 0.0 . . . . ?
C13 C14 C0BC C11 0.0 . . . . ?
C14 C0BC C11 C9 0.0 . . . . ?
C11 C9 C10 C13 0.0 . . . . ?
C12 C9 C10 C13 -179.3(8) . . . . ?
C12 C9 C11 C0BC 179.3(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 524 electrons were 
found in a volume of 3009Å³ in 10 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Unit Cell 
which account for 450 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 -0.382 0.124 0.842 682.6 136.3 '2.5 toluene'
2 0.085 0.094 0.602 20.7 0.0 '0.5 ?'
3 0.029 0.189 0.769 9.4 0.0 '0.25 ?'
4 0.019 0.299 0.907 10.7 1.3 '0.5 ?'
5 -0.424 0.500 0.000 1187.7 209.2 '4 toluene'
6 -0.019 0.701 0.093 10.7 1.6 '0.5 ?'
7 -0.029 0.811 0.231 9.4 0.0 '0.25 ?'
8 0.382 0.876 0.158 682.6 134.8 '2.5 toluene'
9 -0.085 0.906 0.398 20.7 0.0 '0.5 ?'
10 0.089 0.291 0.687 11.5 0.0 '0.25 ?'
11 0.124 0.177 0.169 14.8 0.0 '0.5 ?'
12 0.089 0.644 0.364 8.1 0.0 ?
13 0.217 0.497 0.250 9.9 1.4 '0.25 ?'
14 0.226 0.170 0.325 9.4 1.3 '0.25 ?'
15 0.500 0.500 0.500 188.9 36.7 '1 ?'
16 0.324 0.652 0.350 24.5 0.0 '0.5 ?'
17 0.364 0.881 0.667 10.3 0.0 '0.25 ?'
18 0.398 0.155 0.142 11.7 0.0 '0.25 ?'
19 0.456 0.567 0.267 7.2 0.3 ?
20 0.544 0.433 0.733 7.2 0.3 ?
21 0.602 0.845 0.858 11.7 0.0 '0.25 ?'
22 0.636 0.119 0.333 10.3 0.0 '0.25 ?'
23 0.676 0.348 0.650 24.5 0.0 '0.5 ?'
24 0.774 0.830 0.675 9.4 1.2 '0.25 ?'
25 0.783 0.503 0.750 9.9 1.4 '0.25 ?'
26 0.876 0.823 0.831 14.8 0.0 '0.5 ?'
27 0.911 0.709 0.313 11.5 0.0 '0.25 ?'
28 0.911 0.356 0.636 8.1 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 1.904
_oxdiff_exptl_absorpt_empirical_full_min 0.523
_vrf_PLAT220_merge2              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.3 Ratio 
RESPONSE: The methyl groups of the pivalate moieties show signs of positional 
disorder and as such exhibit large thermal motion where this has not been 
modelled due to the limited size of the dataset and the requirement for a 
appropriate data to parameter ratio for the refinement. These methyl groups 
exhibit larger motion compared to better defined and localised atomic positions 
elsewhere in the structure, resulting in a large Ueq range for carbon atoms.
;
_vrf_PLAT241_merge2              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O2A Check 
RESPONSE: Looking at the electron density Fo-Fc difference map, there is 
clearly some minor whole-ring positional disorder for both Cr7Ni rings in 
the structure, 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_merge2              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C44E 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_merge2              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02013 Ang.  
RESPONSE: There is a large amount of noise in the residual electron density 
map. 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_merge2              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: hese 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 for this resolution arc.
;
_vrf_THETM01_merge2              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals of the sample were weakly diffracting. Despite the use
of synchrotron radiation at Diamond light source beamline i19, complete 
observed data to 0.8A could not be achieved. The data were truncated to the 
observable limit of 1.0A
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone, Toluene'
####################################################################### 
# 
# 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_m_sjl646b_1_c1_
_database_code_depnum_ccdc_archive 'CCDC 2367047'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            '[Cr7Ni(O2CBu)16]2[Cu2(O2CBu)4]3(N5O4C26H24)2'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H96 Cu4 N5 O20, C80 H144 Cr7 F8 Ni O32, 7.954(C3 H6 O), 1.209(H2 O)'
_chemical_formula_sum            'C170.20 H290.65 Cr7 Cu4 F8 N5 Ni O61.20'
_chemical_formula_weight         4215.08
_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 0.0028 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'
Cr Cr 0.3152 0.5930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3307 1.2021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3427 1.0569 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.8191(4)
_cell_length_b                   19.6641(3)
_cell_length_c                   43.9326(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.391(2)
_cell_angle_gamma                90
_cell_volume                     22441.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.6810
_cell_measurement_theta_min      1.8210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
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    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8882
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.797
_diffrn_reflns_Laue_measured_fraction_max 0.739
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            91439
_diffrn_reflns_point_group_measured_fraction_full 0.797
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.571
_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 0.797
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
;
_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      -0.0126492000
_diffrn_orient_matrix_UB_12      -0.0280129000
_diffrn_orient_matrix_UB_13      0.0038223000
_diffrn_orient_matrix_UB_21      -0.0207077000
_diffrn_orient_matrix_UB_22      0.0201762000
_diffrn_orient_matrix_UB_23      0.0006262000
_diffrn_orient_matrix_UB_31      -0.0106661000
_diffrn_orient_matrix_UB_32      -0.0060117000
_diffrn_orient_matrix_UB_33      -0.0157194000
_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                23173
_reflns_number_total             32627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_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         0.638
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2833
_refine_ls_number_reflns         32627
_refine_ls_number_restraints     12415
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.024
_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)+(0.1133P)²+5.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2111
_refine_special_details          
'Data completeness is low. This is because only a songle phi scan at Diamond i19 has been integrated. Subsequent higher angle runs showed too much beam damage for integration. The single run has good completeness to 1A resolution. However, there is still good useful data up to 0.81A resolution and so these were indluded for the model refinement, despite the resolution shell being incomplete.'
_olex2_refinement_description    
;
1. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
{Cr2A, Ni2A}
2. Restrained distances
 O36-O64
 -2.9 with sigma of 0.02
 Cr2A-F1 \\sim Cr2-F1 \\sim Cr2-F2 \\sim Cr2A-F2
 with sigma of 0.02
 O6-C11A \\sim O6-C11 \\sim O8-C16 \\sim O8-C16A \\sim O1-C1 \\sim O1-C1A \\sim
O3-C6A \\sim O3-C6
 with sigma of 0.02
 O6-C11 \\sim O6-C11A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26
 with sigma of 0.02
 C32-C31 \\sim C32A-C31
 with sigma of 0.02
 C37-C36 \\sim C37A-C36
 with sigma of 0.02
 C171-C112 \\sim C113-C112
 with sigma of 0.02
 C181-C133 \\sim C135-C133 \\sim C1E-C133 \\sim C1F-C133 \\sim C136-C133 \\sim
C134-C133
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O64 \\sim C34A \\sim C13A \\sim C167 \\sim C35 \\sim O56 \\sim O4A \\sim C177
\\sim C20 \\sim O61 \\sim C116 \\sim O65 \\sim C18A \\sim C157 \\sim C29A \\sim
C179 \\sim C16 \\sim C162 \\sim C30 \\sim O63 \\sim C40 \\sim O62 \\sim O5A
\\sim C175 \\sim O7A \\sim O54 \\sim C2A \\sim C173 \\sim C9A \\sim C164 \\sim
C39A \\sim C174 \\sim C1C \\sim C169 \\sim C18 \\sim C176 \\sim C28 \\sim O58
\\sim C33 \\sim O173 \\sim C38 \\sim C170 \\sim C114 \\sim C178 \\sim C135
\\sim O55 \\sim C12A \\sim C172 \\sim Cr2A \\sim C156 \\sim C17A \\sim C180
\\sim O2A \\sim C147 \\sim C4A \\sim C165 \\sim C7A \\sim C158 \\sim C27A \\sim
C151 \\sim C37A \\sim C163 \\sim C32A \\sim C148 \\sim C171 \\sim C161 \\sim
C181 \\sim C149 \\sim C17 \\sim C160 \\sim C19 \\sim O53 \\sim C27 \\sim O59
\\sim C29 \\sim C152 \\sim C32 \\sim O60 \\sim C34 \\sim C150 \\sim C37 \\sim
C168 \\sim C39 \\sim C153 \\sim C113 \\sim O57 \\sim C115 \\sim C154 \\sim C134
\\sim C159 \\sim C136 \\sim C155 \\sim C11A \\sim C166 \\sim C14A \\sim Cr2
\\sim C15A \\sim Ni2 \\sim Ni2A \\sim O2 \\sim C16A \\sim C1 \\sim C19A \\sim
C1F \\sim C20A \\sim C3 \\sim C1A \\sim C4 \\sim C3A \\sim C5 \\sim C5A \\sim
O4 \\sim C6A \\sim C6 \\sim C8A \\sim C7 \\sim C10A \\sim C8 \\sim C28A \\sim
C9 \\sim C30A \\sim C10 \\sim C38A \\sim O5 \\sim C40A \\sim C11 \\sim C33A
\\sim C12 \\sim C35A \\sim C13 \\sim C1B \\sim C14 \\sim C1D \\sim C15 \\sim
C1E \\sim O7 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
Uanis(C16A) = Uanis(C16)
Uanis(Cr2A) = Uanis(Ni2A)
4. Rigid body (RIGU) restrains
 O64, C34A, C13A, C167, C35, O56, O4A, C177, C20, O61, C116, O65, C18A, C157,
 C29A, C179, C16, C162, C30, O63, C40, O62, O5A, C175, O7A, O54, C2A, C173, C9A,
  C164, C39A, C174, C1C, C169, C18, C176, C28, O58, C33, O173, C38, C170, C114,
 C178, C135, O55, C12A, C172, Cr2A, C156, C17A, C180, O2A, C147, C4A, C165, C7A,
  C158, C27A, C151, C37A, C163, C32A, C148, C171, C161, C181, C149, C17, C160,
 C19, O53, C27, O59, C29, C152, C32, O60, C34, C150, C37, C168, C39, C153, C113,
  O57, C115, C154, C134, C159, C136, C155, C11A, C166, C14A, Cr2, C15A, Ni2,
 Ni2A, O2, C16A, C1, C19A, C1F, C20A, C3, C1A, C4, C3A, C5, C5A, O4, C6A, C6,
 C8A, C7, C10A, C8, C28A, C9, C30A, C10, C38A, O5, C40A, C11, C33A, C12, C35A,
 C13, C1B, C14, C1D, C15, C1E, O7, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{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}
{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
{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
{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
{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
{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
{O31, O32, C76, C77, C78, C79, C80}
{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}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, C16A, C17A, C19A, C18A, C20A}
{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
{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
{O17, O18, C41, C42, C43, C44, C45}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{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
{O21, O22, C51, C52, C53, C54, C55}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O49, O50, C137, C138, C139, C140, C141}
{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
{O43, O44, C122, C123, C124, C125, C126}
{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}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O58, C162, C163, C164}
{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}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O63, C177, C175, C176}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O39, O40, C112, C113, C114, C115, C116}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O55, C153, C154, C155}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O41, O42, C117, C118, C119, C120, C121}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37A, C38A, C39A, C40A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O45, O46, C127, C128, C129, C130, C131}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C171, C1B, C1C, C1D}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O173, C178, C179, C180}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, C11A, C12A, C14A, C13A, C15A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O51, O52, C142, C143, C144, C145, C146}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2A, C1A, C2A, C3A, C4A, C5A}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O54, C150, C151, C152}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O56, C156, C157, C158}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C32A, C33A, C34A, C35A}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O57, C159, C160, C161}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O64, C173, C172, C174}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O59, C165, C166, C167}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O60, C168, C169, C170}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O47, O48, C132, C133, C134, C135, C136}
{C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C181, C1E, C1F}
6. Others
 Sof(O5A)=Sof(C11A)=Sof(C12A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(O7A)=Sof(C16A)=Sof(C17A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(O2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(O4A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(Cr2A)=0.875*(1-FVAR(2))
 Sof(Ni2A)=0.125*(1-FVAR(2))
 Sof(Ni2)=0.125*FVAR(2)
 Sof(Cr2)=0.875*FVAR(2)
 Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(O4)=Sof(C6)=Sof(C7)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(O5)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(O7)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(1)
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(3)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(3)
 Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(4)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(4)
 Sof(C171)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(5)
 Sof(C113)=Sof(C114)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C115)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C116)=Sof(H11M)=Sof(H11N)=Sof(H11O)=FVAR(5)
 Sof(O173)=Sof(C178)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=Sof(C179)=Sof(C180)=
 Sof(H18J)=Sof(H18K)=Sof(H18L)=1-FVAR(6)
 Sof(O55)=Sof(C153)=Sof(H15M)=Sof(H15N)=Sof(H15O)=Sof(C154)=Sof(C155)=
 Sof(H15P)=Sof(H15Q)=Sof(H15R)=FVAR(6)
 Sof(O64)=Sof(C173)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C172)=Sof(C174)=
 Sof(H17G)=Sof(H17H)=Sof(H17I)=FVAR(7)
 Sof(O65)=Sof(HD)=Sof(H65)=1-FVAR(8)
 Sof(O59)=Sof(C165)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C166)=Sof(C167)=
 Sof(H16M)=Sof(H16N)=Sof(H16O)=FVAR(8)
 Sof(O60)=Sof(C168)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C169)=Sof(C170)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(9)
 Sof(C181)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(10)
 Sof(C134)=Sof(H13M)=Sof(H13N)=Sof(H13O)=Sof(C135)=Sof(H13P)=Sof(H13Q)=
 Sof(H13R)=Sof(C136)=Sof(H13S)=Sof(H13T)=Sof(H13U)=FVAR(10)
 Sof(O62)=Sof(H62A)=Sof(H62B)=FVAR(11)
 Sof(O63)=Sof(C177)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C175)=Sof(C176)=
 Sof(H17M)=Sof(H17N)=Sof(H17O)=FVAR(12)
 Fixed Sof: Cr1(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875) Cr6(0.875) Cr7(0.875)
 Cr8(0.875) Ni1(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125) Ni6(0.125) Ni7(0.125)
 Ni8(0.125) O61(0.5) H61A(0.5) H61B(0.5)
7.a Riding coordinates:
 O61(H61A,H61B), O62(H62A,H62B), O65(HD,H65)
7.b Secondary CH2 refined with riding coordinates:
 N01P(H01A,H01B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B)
7.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), 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),
 C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O), C119(H11P,H11Q,H11R),
 C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C124(H12G,H12H,H12I), C125(H12J,
 H12K,H12L), C126(H12M,H12N,H12O), C129(H12P,H12Q,H12R), C130(H13G,H13H,H13I),
 C131(H13J,H13K,H13L), C134(H13M,H13N,H13O), C135(H13P,H13Q,H13R), C136(H13S,
 H13T,H13U), C139(H13V,H13W,H13X), C140(H14G,H14H,H14I), C141(H14J,H14K,H14L),
 C144(H14M,H14N,H14O), C145(H14P,H14Q,H14R), C146(H14S,H14T,H14U), C147(H14V,
 H14W,H14X), C149(H14Y,H,HA), C150(H15G,H15H,H15I), C152(H15J,H15K,H15L),
 C153(H15M,H15N,H15O), C155(H15P,H15Q,H15R), C156(H15S,H15T,H15U), C158(H15V,
 H15W,H15X), C159(H15Y,HB,HC), C161(H16A,H16B,H16C), C162(H16D,H16E,H16F),
 C164(H16G,H16H,H16I), C165(H16J,H16K,H16L), C167(H16M,H16N,H16O), C168(H16P,
 H16Q,H16R), C170(H17A,H17B,H17C), C14A(H14D,H14E,H14F), C13A(H13D,H13E,H13F),
 C15A(H15D,H15E,H15F), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F), C20A(H20D,
 H20E,H20F), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C28A(H28D,H28E,
 H28F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C38A(H38D,H38E,H38F),
 C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC),
 C1D(H1DA,H1DB,H1DC), C173(H17D,H17E,H17F), C174(H17G,H17H,H17I), C177(H17J,
 H17K,H17L), C176(H17M,H17N,H17O), C178(H17P,H17Q,H17R), C180(H18J,H18K,H18L),
 C181(H18G,H18H,H18I), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC)
7.d Aromatic/amide H refined with riding coordinates:
 C81(H81), C82(H82), C84(H84), C87(H87), C88(H88), C90(H90), C91(H91),
 C97(H97), C98(H98), C100(H100), C101(H101), C104(H104), C105(H105), C106(H106)
;
_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
Cu3 Cu 0.70897(2) 0.74967(3) 0.53419(2) 0.04099(17) Uani 1 1 d . . . . .
Cu1 Cu 0.95158(3) 0.51301(4) 0.49372(2) 0.04861(19) Uani 1 1 d . . . . .
Cu2 Cu 0.75522(3) 0.65907(3) 0.50945(2) 0.04395(18) Uani 1 1 d . . . . .
Cu4 Cu 0.04491(3) 0.52407(3) 0.01189(2) 0.04909(19) Uani 1 1 d . . . . .
Cr1 Cr 0.40100(3) 0.41704(4) 0.30986(2) 0.0426(2) Uani 0.875 1 d . . P A .
Cr2 Cr 0.4434(4) 0.2698(6) 0.2884(3) 0.058(3) Uani 0.245(7) 1 d D U P A 1
Cr3 Cr 0.52731(4) 0.22338(4) 0.24431(2) 0.0485(2) Uani 0.875 1 d . . P A .
Cr4 Cr 0.57838(4) 0.31051(4) 0.19293(2) 0.0450(2) Uani 0.875 1 d . . P A .
Cr5 Cr 0.60247(3) 0.47987(4) 0.18774(2) 0.0413(2) Uani 0.875 1 d . . P A .
Cr6 Cr 0.57723(3) 0.62778(4) 0.22058(2) 0.0423(2) Uani 0.875 1 d . . P A .
Cr7 Cr 0.49284(3) 0.67507(4) 0.26290(2) 0.0442(2) Uani 0.875 1 d . . P A .
Cr8 Cr 0.41058(4) 0.58435(4) 0.29430(2) 0.0488(2) Uani 0.875 1 d . . P A .
Ni1 Ni 0.40100(3) 0.41704(4) 0.30986(2) 0.0426(2) Uani 0.125 1 d . . P A .
Ni2 Ni 0.4434(4) 0.2698(6) 0.2884(3) 0.058(3) Uani 0.0349(10) 1 d . U P A 1
Ni3 Ni 0.52731(4) 0.22338(4) 0.24431(2) 0.0485(2) Uani 0.125 1 d . . P A .
Ni4 Ni 0.57838(4) 0.31051(4) 0.19293(2) 0.0450(2) Uani 0.125 1 d . . P A .
Ni5 Ni 0.60247(3) 0.47987(4) 0.18774(2) 0.0413(2) Uani 0.125 1 d . . P A .
Ni6 Ni 0.57723(3) 0.62778(4) 0.22058(2) 0.0423(2) Uani 0.125 1 d . . P A .
Ni7 Ni 0.49284(3) 0.67507(4) 0.26290(2) 0.0442(2) Uani 0.125 1 d . . P A .
Ni8 Ni 0.41058(4) 0.58435(4) 0.29430(2) 0.0488(2) Uani 0.125 1 d . . P A .
F1 F 0.45768(11) 0.36817(14) 0.30042(7) 0.0445(7) Uani 1 1 d D . . . .
F2 F 0.47858(12) 0.28594(15) 0.25690(7) 0.0502(7) Uani 1 1 d D . . . .
F3 F 0.56098(11) 0.30312(14) 0.23331(6) 0.0454(7) Uani 1 1 d . . . . .
F4 F 0.55868(11) 0.40796(14) 0.19466(7) 0.0440(7) Uani 1 1 d . . . . .
F5 F 0.58487(11) 0.53100(13) 0.22148(6) 0.0388(6) Uani 1 1 d . . . . .
F6 F 0.51365(11) 0.61705(13) 0.23312(6) 0.0395(6) Uani 1 1 d . . . . .
F7 F 0.47604(11) 0.59627(14) 0.28401(6) 0.0415(7) Uani 1 1 d . . . . .
F8 F 0.41303(11) 0.49051(14) 0.28368(6) 0.0429(7) Uani 1 1 d . . . . .
O1 O 0.38641(15) 0.34613(18) 0.33696(9) 0.0535(10) Uani 1 1 d D . . . .
O2 O 0.4131(8) 0.2483(8) 0.3223(5) 0.060(4) Uani 0.280(8) 1 d D U P A 1
C1 C 0.3991(14) 0.2851(8) 0.3421(6) 0.059(6) Uani 0.280(8) 1 d D U P A 1
C2 C 0.3772(8) 0.2530(10) 0.3678(5) 0.067(6) Uani 0.280(8) 1 d D U P A 1
C3 C 0.3236(8) 0.2263(15) 0.3523(6) 0.088(7) Uani 0.280(8) 1 d D U P A 1
H3A H 0.301627 0.264036 0.342495 0.132 Uiso 0.280(8) 1 calc R U P A 1
H3B H 0.325893 0.192577 0.336275 0.132 Uiso 0.280(8) 1 calc R U P A 1
H3C H 0.308899 0.204938 0.368271 0.132 Uiso 0.280(8) 1 calc R U P A 1
C4 C 0.4131(11) 0.1966(14) 0.3834(7) 0.105(9) Uani 0.280(8) 1 d D U P A 1
H4A H 0.447084 0.215684 0.393026 0.158 Uiso 0.280(8) 1 calc R U P A 1
H4B H 0.399147 0.175021 0.399617 0.158 Uiso 0.280(8) 1 calc R U P A 1
H4C H 0.416142 0.162660 0.367621 0.158 Uiso 0.280(8) 1 calc R U P A 1
C5 C 0.3724(10) 0.3084(12) 0.3912(6) 0.076(7) Uani 0.280(8) 1 d D U P A 1
H5A H 0.349056 0.344037 0.380425 0.113 Uiso 0.280(8) 1 calc R U P A 1
H5B H 0.358727 0.288672 0.407971 0.113 Uiso 0.280(8) 1 calc R U P A 1
H5C H 0.406400 0.328183 0.400388 0.113 Uiso 0.280(8) 1 calc R U P A 1
O3 O 0.35209(15) 0.3785(2) 0.27312(9) 0.0564(10) Uani 1 1 d D . . . .
O4 O 0.3797(8) 0.2869(11) 0.2576(5) 0.067(5) Uani 0.280(8) 1 d D U P A 1
C6 C 0.3437(9) 0.3275(13) 0.2559(8) 0.055(7) Uani 0.280(8) 1 d D U P A 1
C7 C 0.2907(9) 0.3107(13) 0.2354(7) 0.063(6) Uani 0.280(8) 1 d D U P A 1
C8 C 0.2970(15) 0.288(2) 0.2035(7) 0.084(10) Uani 0.280(8) 1 d D U P A 1
H8A H 0.263200 0.277121 0.189822 0.126 Uiso 0.280(8) 1 calc R U P A 1
H8B H 0.312630 0.325141 0.194060 0.126 Uiso 0.280(8) 1 calc R U P A 1
H8C H 0.319232 0.248048 0.206060 0.126 Uiso 0.280(8) 1 calc R U P A 1
C9 C 0.2685(16) 0.2512(18) 0.2498(12) 0.081(11) Uani 0.280(8) 1 d D U P A 1
H9A H 0.234273 0.240099 0.236744 0.122 Uiso 0.280(8) 1 calc R U P A 1
H9B H 0.291172 0.211664 0.251119 0.122 Uiso 0.280(8) 1 calc R U P A 1
H9C H 0.265846 0.263590 0.270993 0.122 Uiso 0.280(8) 1 calc R U P A 1
C10 C 0.2566(14) 0.3735(17) 0.2328(12) 0.085(10) Uani 0.280(8) 1 d D U P A 1
H10A H 0.222266 0.363140 0.219617 0.127 Uiso 0.280(8) 1 calc R U P A 1
H10B H 0.253839 0.387011 0.253805 0.127 Uiso 0.280(8) 1 calc R U P A 1
H10C H 0.271778 0.410825 0.223348 0.127 Uiso 0.280(8) 1 calc R U P A 1
O5 O 0.4305(7) 0.1735(8) 0.2752(6) 0.067(4) Uani 0.280(8) 1 d D U P A 1
O6 O 0.4933(2) 0.1417(2) 0.25488(12) 0.0784(14) Uani 1 1 d D . . . .
C11 C 0.4593(13) 0.1289(9) 0.2685(10) 0.086(7) Uani 0.280(8) 1 d D U P A 1
C12 C 0.4427(10) 0.0551(9) 0.2714(7) 0.114(8) Uani 0.280(8) 1 d D U P A 1
C13 C 0.3842(10) 0.0553(16) 0.2632(11) 0.133(11) Uani 0.280(8) 1 d D U P A 1
H13A H 0.372223 0.084046 0.278158 0.200 Uiso 0.280(8) 1 calc R U P A 1
H13B H 0.371002 0.073170 0.241880 0.200 Uiso 0.280(8) 1 calc R U P A 1
H13C H 0.371648 0.008760 0.264241 0.200 Uiso 0.280(8) 1 calc R U P A 1
C14 C 0.4634(18) 0.0114(15) 0.2489(11) 0.156(12) Uani 0.280(8) 1 d D U P A 1
H14A H 0.448155 0.026029 0.227307 0.234 Uiso 0.280(8) 1 calc R U P A 1
H14B H 0.500874 0.016096 0.253619 0.234 Uiso 0.280(8) 1 calc R U P A 1
H14C H 0.454434 -0.036282 0.251396 0.234 Uiso 0.280(8) 1 calc R U P A 1
C15 C 0.4655(17) 0.0338(18) 0.3051(7) 0.144(11) Uani 0.280(8) 1 d D U P A 1
H15A H 0.451575 0.062733 0.319213 0.216 Uiso 0.280(8) 1 calc R U P A 1
H15B H 0.456546 -0.013747 0.307866 0.216 Uiso 0.280(8) 1 calc R U P A 1
H15C H 0.502986 0.038631 0.310090 0.216 Uiso 0.280(8) 1 calc R U P A 1
O7 O 0.5126(7) 0.2422(10) 0.3148(6) 0.056(5) Uani 0.280(8) 1 d D U P A 1
O8 O 0.57191(19) 0.2254(2) 0.28733(10) 0.0711(13) Uani 1 1 d D . . . .
C16 C 0.5564(8) 0.228(2) 0.3118(4) 0.049(3) Uani 0.280(8) 1 d D U P A 1
C17 C 0.5999(10) 0.2064(15) 0.3402(5) 0.070(7) Uani 0.280(8) 1 d D U P A 1
C18 C 0.5861(17) 0.227(3) 0.3702(6) 0.093(11) Uani 0.280(8) 1 d D U P A 1
H18A H 0.554453 0.203344 0.371549 0.140 Uiso 0.280(8) 1 calc R U P A 1
H18B H 0.614156 0.213910 0.388240 0.140 Uiso 0.280(8) 1 calc R U P A 1
H18C H 0.580785 0.275982 0.370307 0.140 Uiso 0.280(8) 1 calc R U P A 1
C19 C 0.6048(18) 0.1293(15) 0.3381(12) 0.108(14) Uani 0.280(8) 1 d D U P A 1
H19A H 0.613728 0.117457 0.318427 0.162 Uiso 0.280(8) 1 calc R U P A 1
H19B H 0.631767 0.113006 0.355937 0.162 Uiso 0.280(8) 1 calc R U P A 1
H19C H 0.571926 0.107974 0.338503 0.162 Uiso 0.280(8) 1 calc R U P A 1
C20 C 0.6490(11) 0.241(2) 0.3370(11) 0.088(11) Uani 0.280(8) 1 d D U P A 1
H20A H 0.656865 0.227241 0.317330 0.133 Uiso 0.280(8) 1 calc R U P A 1
H20B H 0.644147 0.290850 0.336842 0.133 Uiso 0.280(8) 1 calc R U P A 1
H20C H 0.677518 0.228778 0.354775 0.133 Uiso 0.280(8) 1 calc R U P A 1
O9 O 0.5775(2) 0.1634(2) 0.23238(11) 0.0750(14) Uani 1 1 d D . . . .
O10 O 0.59639(19) 0.2138(2) 0.19165(11) 0.0705(13) Uani 1 1 d D . . . .
C21 C 0.5972(2) 0.1645(2) 0.20980(13) 0.0473(14) Uani 1 1 d D . . . .
C22 C 0.6220(2) 0.0985(3) 0.20236(13) 0.0530(15) Uani 1 1 d D . . . .
C23 C 0.5829(3) 0.0664(4) 0.17441(16) 0.077(2) Uani 1 1 d D . . . .
H23A H 0.550842 0.056632 0.180496 0.115 Uiso 1 1 calc R U . . .
H23B H 0.575837 0.098002 0.156619 0.115 Uiso 1 1 calc R U . . .
H23C H 0.597019 0.023974 0.168327 0.115 Uiso 1 1 calc R U . . .
C24 C 0.6307(3) 0.0504(3) 0.23047(17) 0.077(2) Uani 1 1 d D . . . .
H24A H 0.597686 0.040939 0.235425 0.115 Uiso 1 1 calc R U . . .
H24B H 0.645661 0.007727 0.225348 0.115 Uiso 1 1 calc R U . . .
H24C H 0.654214 0.071567 0.248665 0.115 Uiso 1 1 calc R U . . .
C25 C 0.6722(2) 0.1144(4) 0.19394(18) 0.077(2) Uani 1 1 d D . . . .
H25A H 0.665635 0.145309 0.175882 0.115 Uiso 1 1 calc R U . . .
H25B H 0.696029 0.136001 0.211903 0.115 Uiso 1 1 calc R U . . .
H25C H 0.687476 0.072161 0.188587 0.115 Uiso 1 1 calc R U . . .
O11 O 0.48168(17) 0.2163(2) 0.20204(10) 0.0636(12) Uani 1 1 d D . . . .
O12 O 0.50717(19) 0.2886(2) 0.16964(9) 0.0660(12) Uani 1 1 d D . . . .
C26 C 0.4770(2) 0.2437(3) 0.17591(14) 0.0560(16) Uani 1 1 d D . . . .
C27 C 0.4353(5) 0.2228(8) 0.1464(3) 0.084(6) Uani 0.480(14) 1 d D U P B 1
C28 C 0.4289(10) 0.2740(9) 0.1199(4) 0.132(8) Uani 0.480(14) 1 d D U P B 1
H28A H 0.417809 0.317708 0.126729 0.197 Uiso 0.480(14) 1 calc R U P B 1
H28B H 0.461794 0.279907 0.114318 0.197 Uiso 0.480(14) 1 calc R U P B 1
H28C H 0.402911 0.257549 0.101572 0.197 Uiso 0.480(14) 1 calc R U P B 1
C29 C 0.3844(6) 0.2153(15) 0.1557(6) 0.153(9) Uani 0.480(14) 1 d D U P B 1
H29A H 0.374129 0.259523 0.162530 0.230 Uiso 0.480(14) 1 calc R U P B 1
H29B H 0.357745 0.199079 0.137658 0.230 Uiso 0.480(14) 1 calc R U P B 1
H29C H 0.388549 0.182596 0.173003 0.230 Uiso 0.480(14) 1 calc R U P B 1
C30 C 0.4524(9) 0.1554(9) 0.1357(5) 0.124(9) Uani 0.480(14) 1 d D U P B 1
H30A H 0.456620 0.122169 0.152769 0.186 Uiso 0.480(14) 1 calc R U P B 1
H30B H 0.426424 0.139084 0.117352 0.186 Uiso 0.480(14) 1 calc R U P B 1
H30C H 0.485306 0.161442 0.130099 0.186 Uiso 0.480(14) 1 calc R U P B 1
O13 O 0.5940(2) 0.3242(2) 0.15119(11) 0.0789(15) Uani 1 1 d D . . . .
O14 O 0.61982(17) 0.43209(19) 0.15320(9) 0.0558(10) Uani 1 1 d D . . . .
C31 C 0.6149(3) 0.3740(3) 0.14162(14) 0.0654(18) Uani 1 1 d D . . . .
C32 C 0.6413(12) 0.3596(12) 0.1150(6) 0.087(7) Uani 0.42(5) 1 d D U P C 1
C33 C 0.6013(18) 0.329(2) 0.0879(6) 0.117(11) Uani 0.42(5) 1 d D U P C 1
H33A H 0.587903 0.286762 0.094839 0.176 Uiso 0.42(5) 1 calc R U P C 1
H33B H 0.573014 0.361122 0.080679 0.176 Uiso 0.42(5) 1 calc R U P C 1
H33C H 0.617169 0.318584 0.070564 0.176 Uiso 0.42(5) 1 calc R U P C 1
C34 C 0.6853(14) 0.3090(19) 0.1270(10) 0.110(9) Uani 0.42(5) 1 d D U P C 1
H34A H 0.671301 0.266342 0.132899 0.165 Uiso 0.42(5) 1 calc R U P C 1
H34B H 0.702986 0.300171 0.110381 0.165 Uiso 0.42(5) 1 calc R U P C 1
H34C H 0.709761 0.328159 0.145379 0.165 Uiso 0.42(5) 1 calc R U P C 1
C35 C 0.664(2) 0.4251(15) 0.1061(10) 0.118(10) Uani 0.42(5) 1 d D U P C 1
H35A H 0.689438 0.442854 0.124354 0.177 Uiso 0.42(5) 1 calc R U P C 1
H35B H 0.680602 0.416080 0.089013 0.177 Uiso 0.42(5) 1 calc R U P C 1
H35C H 0.636447 0.458619 0.099128 0.177 Uiso 0.42(5) 1 calc R U P C 1
O15 O 0.64974(16) 0.3302(2) 0.21397(12) 0.0686(12) Uani 1 1 d D . . . .
O16 O 0.66205(15) 0.44237(18) 0.21847(9) 0.0560(10) Uani 1 1 d D . . . .
C36 C 0.6769(2) 0.3818(3) 0.22390(14) 0.0565(15) Uani 1 1 d D . . . .
C37 C 0.7285(4) 0.3661(6) 0.2464(3) 0.055(4) Uani 0.503(11) 1 d D U P D 1
C38 C 0.7564(9) 0.3181(8) 0.2288(5) 0.064(5) Uani 0.503(11) 1 d D U P D 1
H38A H 0.736662 0.275882 0.223774 0.096 Uiso 0.503(11) 1 calc R U P D 1
H38B H 0.759796 0.339827 0.209378 0.096 Uiso 0.503(11) 1 calc R U P D 1
H38C H 0.790716 0.307696 0.242102 0.096 Uiso 0.503(11) 1 calc R U P D 1
C39 C 0.7567(6) 0.4323(6) 0.2550(4) 0.074(5) Uani 0.503(11) 1 d D U P D 1
H39A H 0.762145 0.454008 0.236003 0.111 Uiso 0.503(11) 1 calc R U P D 1
H39B H 0.736262 0.462502 0.264913 0.111 Uiso 0.503(11) 1 calc R U P D 1
H39C H 0.790082 0.423620 0.269722 0.111 Uiso 0.503(11) 1 calc R U P D 1
C40 C 0.7190(5) 0.3302(6) 0.2749(3) 0.071(4) Uani 0.503(11) 1 d D U P D 1
H40A H 0.700668 0.287513 0.268409 0.107 Uiso 0.503(11) 1 calc R U P D 1
H40B H 0.752033 0.320552 0.289831 0.107 Uiso 0.503(11) 1 calc R U P D 1
H40C H 0.698213 0.359434 0.285022 0.107 Uiso 0.503(11) 1 calc R U P D 1
O17 O 0.64733(15) 0.55209(18) 0.17910(9) 0.0514(9) Uani 1 1 d D . . . .
O18 O 0.64196(17) 0.64134(19) 0.20883(9) 0.0566(11) Uani 1 1 d D . . . .
C41 C 0.6618(2) 0.6088(3) 0.19047(12) 0.0454(13) Uani 1 1 d D . . . .
C42 C 0.7079(2) 0.6416(3) 0.18182(13) 0.0553(15) Uani 1 1 d D . . . .
C43 C 0.7223(3) 0.6016(4) 0.15577(19) 0.100(3) Uani 1 1 d D . . . .
H43A H 0.693556 0.602524 0.136959 0.150 Uiso 1 1 calc R U . . .
H43B H 0.752770 0.622012 0.150934 0.150 Uiso 1 1 calc R U . . .
H43C H 0.729824 0.554444 0.162559 0.150 Uiso 1 1 calc R U . . .
C44 C 0.6936(3) 0.7141(3) 0.17105(17) 0.073(2) Uani 1 1 d D . . . .
H44A H 0.684387 0.739545 0.188044 0.109 Uiso 1 1 calc R U . . .
H44B H 0.722971 0.736076 0.165543 0.109 Uiso 1 1 calc R U . . .
H44C H 0.664195 0.713406 0.152615 0.109 Uiso 1 1 calc R U . . .
C45 C 0.7514(2) 0.6417(4) 0.21149(16) 0.0732(19) Uani 1 1 d D . . . .
H45A H 0.740961 0.667848 0.227868 0.110 Uiso 1 1 calc R U . . .
H45B H 0.759107 0.594778 0.218699 0.110 Uiso 1 1 calc R U . . .
H45C H 0.782053 0.662346 0.207075 0.110 Uiso 1 1 calc R U . . .
O19 O 0.54446(15) 0.52241(17) 0.15658(8) 0.0464(9) Uani 1 1 d D . . . .
O20 O 0.54027(17) 0.62625(18) 0.17667(8) 0.0525(10) Uani 1 1 d D . . . .
C46 C 0.5312(2) 0.5836(2) 0.15429(11) 0.0404(12) Uani 1 1 d D . . . .
C47 C 0.5043(2) 0.6123(3) 0.12189(11) 0.0499(14) Uani 1 1 d D . . . .
C48 C 0.4878(3) 0.5552(3) 0.09792(12) 0.0621(17) Uani 1 1 d D . . . .
H48A H 0.518044 0.528715 0.096426 0.093 Uiso 1 1 calc R U . . .
H48B H 0.463206 0.525409 0.104637 0.093 Uiso 1 1 calc R U . . .
H48C H 0.471483 0.574736 0.077336 0.093 Uiso 1 1 calc R U . . .
C49 C 0.4577(3) 0.6538(4) 0.12444(15) 0.076(2) Uani 1 1 d D . . . .
H49A H 0.432602 0.623948 0.130571 0.113 Uiso 1 1 calc R U . . .
H49B H 0.468488 0.689399 0.140311 0.113 Uiso 1 1 calc R U . . .
H49C H 0.441986 0.674713 0.104069 0.113 Uiso 1 1 calc R U . . .
C50 C 0.5445(3) 0.6570(4) 0.11235(14) 0.080(2) Uani 1 1 d D . . . .
H50A H 0.574060 0.629041 0.110887 0.121 Uiso 1 1 calc R U . . .
H50B H 0.529351 0.677949 0.091904 0.121 Uiso 1 1 calc R U . . .
H50C H 0.555853 0.692634 0.128145 0.121 Uiso 1 1 calc R U . . .
O21 O 0.57032(17) 0.72633(18) 0.21882(9) 0.0541(10) Uani 1 1 d D . . . .
O22 O 0.50813(16) 0.75678(18) 0.24197(11) 0.0596(11) Uani 1 1 d D . . . .
C51 C 0.5384(2) 0.7685(2) 0.22539(11) 0.0457(14) Uani 1 1 d D . . . .
C52 C 0.5406(3) 0.8417(3) 0.21392(13) 0.0626(18) Uani 1 1 d D . . . .
C53 C 0.4885(4) 0.8569(5) 0.1920(3) 0.152(5) Uani 1 1 d D . . . .
H53A H 0.461623 0.851200 0.203382 0.228 Uiso 1 1 calc R U . . .
H53B H 0.488092 0.903805 0.184430 0.228 Uiso 1 1 calc R U . . .
H53C H 0.482199 0.825560 0.174143 0.228 Uiso 1 1 calc R U . . .
C54 C 0.5817(3) 0.8507(4) 0.19614(18) 0.092(3) Uani 1 1 d D . . . .
H54A H 0.615535 0.840918 0.210128 0.138 Uiso 1 1 calc R U . . .
H54B H 0.575177 0.819340 0.178233 0.138 Uiso 1 1 calc R U . . .
H54C H 0.581070 0.897585 0.188520 0.138 Uiso 1 1 calc R U . . .
C55 C 0.5524(5) 0.8865(4) 0.24309(19) 0.154(6) Uani 1 1 d D . . . .
H55A H 0.525612 0.880408 0.254490 0.232 Uiso 1 1 calc R U . . .
H55B H 0.585885 0.873722 0.256722 0.232 Uiso 1 1 calc R U . . .
H55C H 0.553350 0.934240 0.236850 0.232 Uiso 1 1 calc R U . . .
O23 O 0.61609(14) 0.63343(18) 0.26434(8) 0.0455(9) Uani 1 1 d D . . . .
O24 O 0.56183(15) 0.6758(2) 0.29022(9) 0.0538(10) Uani 1 1 d D . . . .
C56 C 0.60598(19) 0.6599(2) 0.28794(11) 0.0379(12) Uani 1 1 d D . . . .
C57 C 0.6503(2) 0.6761(3) 0.31672(11) 0.0452(13) Uani 1 1 d D . . . .
C58 C 0.6521(3) 0.7539(3) 0.31976(15) 0.0642(17) Uani 1 1 d D . . . .
H58A H 0.619248 0.770520 0.322853 0.096 Uiso 1 1 calc R U . . .
H58B H 0.680027 0.766993 0.337807 0.096 Uiso 1 1 calc R U . . .
H58C H 0.658186 0.773905 0.300573 0.096 Uiso 1 1 calc R U . . .
C59 C 0.7006(2) 0.6498(4) 0.31195(14) 0.0627(17) Uani 1 1 d D . . . .
H59A H 0.707674 0.671257 0.293321 0.094 Uiso 1 1 calc R U . . .
H59B H 0.728442 0.660651 0.330437 0.094 Uiso 1 1 calc R U . . .
H59C H 0.698494 0.600383 0.308991 0.094 Uiso 1 1 calc R U . . .
C60 C 0.6378(2) 0.6440(3) 0.34547(12) 0.0579(16) Uani 1 1 d D . . . .
H60A H 0.604930 0.662024 0.347978 0.087 Uiso 1 1 calc R U . . .
H60B H 0.635168 0.594598 0.342747 0.087 Uiso 1 1 calc R U . . .
H60C H 0.665115 0.654865 0.364192 0.087 Uiso 1 1 calc R U . . .
O25 O 0.47241(16) 0.73435(19) 0.29336(10) 0.0578(11) Uani 1 1 d D . . . .
O26 O 0.40643(18) 0.67955(19) 0.30531(10) 0.0594(11) Uani 1 1 d D . . . .
C61 C 0.4369(2) 0.7294(3) 0.30741(13) 0.0542(15) Uani 1 1 d D . . . .
C62 C 0.4270(3) 0.7904(3) 0.32660(15) 0.0719(19) Uani 1 1 d D . . . .
C63 C 0.4100(5) 0.8483(4) 0.3039(3) 0.168(6) Uani 1 1 d D . . . .
H63A H 0.378066 0.835753 0.288606 0.252 Uiso 1 1 calc R U . . .
H63B H 0.403971 0.888843 0.315506 0.252 Uiso 1 1 calc R U . . .
H63C H 0.436820 0.857982 0.292943 0.252 Uiso 1 1 calc R U . . .
C64 C 0.4750(4) 0.8020(7) 0.3513(3) 0.217(9) Uani 1 1 d D . . . .
H64A H 0.482770 0.761740 0.364757 0.326 Uiso 1 1 calc R U . . .
H64B H 0.503422 0.810614 0.341448 0.326 Uiso 1 1 calc R U . . .
H64C H 0.470573 0.841475 0.364011 0.326 Uiso 1 1 calc R U . . .
C65 C 0.3830(4) 0.7763(4) 0.3421(2) 0.106(3) Uani 1 1 d D . . . .
H65A H 0.351130 0.768622 0.325872 0.160 Uiso 1 1 calc R U . . .
H65B H 0.391098 0.735879 0.355465 0.160 Uiso 1 1 calc R U . . .
H65C H 0.378567 0.815496 0.355006 0.160 Uiso 1 1 calc R U . . .
O27 O 0.42408(15) 0.67975(19) 0.23558(9) 0.0508(9) Uani 1 1 d D . . . .
O28 O 0.37336(15) 0.60427(19) 0.25108(9) 0.0526(10) Uani 1 1 d D . . . .
C66 C 0.3819(2) 0.6493(2) 0.23284(11) 0.0427(13) Uani 1 1 d D . . . .
C67 C 0.3384(2) 0.6706(3) 0.20483(13) 0.0542(15) Uani 1 1 d D . . . .
C68 C 0.2897(2) 0.6305(3) 0.20490(17) 0.0704(18) Uani 1 1 d D . . . .
H68A H 0.279350 0.639834 0.224372 0.106 Uiso 1 1 calc R U . . .
H68B H 0.262019 0.644160 0.186840 0.106 Uiso 1 1 calc R U . . .
H68C H 0.296480 0.581764 0.203545 0.106 Uiso 1 1 calc R U . . .
C69 C 0.3564(3) 0.6583(4) 0.17523(13) 0.078(2) Uani 1 1 d D . . . .
H69A H 0.387657 0.684821 0.176102 0.118 Uiso 1 1 calc R U . . .
H69B H 0.363850 0.609800 0.173578 0.118 Uiso 1 1 calc R U . . .
H69C H 0.329390 0.672196 0.156872 0.118 Uiso 1 1 calc R U . . .
C70 C 0.3301(3) 0.7470(3) 0.20914(17) 0.075(2) Uani 1 1 d D . . . .
H70A H 0.318429 0.754103 0.228349 0.113 Uiso 1 1 calc R U . . .
H70B H 0.362494 0.771324 0.210774 0.113 Uiso 1 1 calc R U . . .
H70C H 0.303943 0.764125 0.191031 0.113 Uiso 1 1 calc R U . . .
O29 O 0.34346(18) 0.5727(2) 0.30376(11) 0.0655(12) Uani 1 1 d D . . . .
O30 O 0.34337(15) 0.46558(19) 0.31941(10) 0.0554(10) Uani 1 1 d D . . . .
C71 C 0.3239(2) 0.5236(3) 0.31501(14) 0.0541(15) Uani 1 1 d D . . . .
C72 C 0.2735(3) 0.5344(3) 0.32432(17) 0.076(2) Uani 1 1 d D . . . .
C73 C 0.2536(4) 0.6056(4) 0.3167(3) 0.132(4) Uani 1 1 d D . . . .
H73A H 0.221224 0.611291 0.322862 0.198 Uiso 1 1 calc R U . . .
H73B H 0.279041 0.638281 0.328138 0.198 Uiso 1 1 calc R U . . .
H73C H 0.247766 0.613521 0.294031 0.198 Uiso 1 1 calc R U . . .
C74 C 0.2858(3) 0.5214(4) 0.36000(17) 0.094(3) Uani 1 1 d D . . . .
H74A H 0.298629 0.474892 0.364461 0.140 Uiso 1 1 calc R U . . .
H74B H 0.312091 0.553717 0.370836 0.140 Uiso 1 1 calc R U . . .
H74C H 0.254486 0.527418 0.367401 0.140 Uiso 1 1 calc R U . . .
C75 C 0.2354(3) 0.4803(4) 0.3076(2) 0.094(3) Uani 1 1 d D . . . .
H75A H 0.249995 0.435003 0.313318 0.141 Uiso 1 1 calc R U . . .
H75B H 0.203090 0.484775 0.314036 0.141 Uiso 1 1 calc R U . . .
H75C H 0.228798 0.486523 0.284842 0.141 Uiso 1 1 calc R U . . .
O31 O 0.44563(19) 0.56832(19) 0.33784(9) 0.0619(11) Uani 1 1 d D . . . .
O32 O 0.44906(15) 0.45659(18) 0.34711(8) 0.0478(9) Uani 1 1 d D . . . .
C76 C 0.4596(2) 0.5170(3) 0.35532(11) 0.0479(14) Uani 1 1 d D . . . .
C77 C 0.4883(2) 0.5311(3) 0.38913(12) 0.0584(16) Uani 1 1 d D . . . .
C78 C 0.4509(3) 0.5709(4) 0.40401(15) 0.081(2) Uani 1 1 d D . . . .
H78A H 0.467809 0.581146 0.425984 0.122 Uiso 1 1 calc R U . . .
H78B H 0.441107 0.613393 0.392449 0.122 Uiso 1 1 calc R U . . .
H78C H 0.420096 0.543394 0.403078 0.122 Uiso 1 1 calc R U . . .
C79 C 0.5047(3) 0.4648(3) 0.40686(14) 0.0672(18) Uani 1 1 d D . . . .
H79A H 0.523113 0.475001 0.428582 0.101 Uiso 1 1 calc R U . . .
H79B H 0.474187 0.437349 0.406808 0.101 Uiso 1 1 calc R U . . .
H79C H 0.527424 0.439401 0.396578 0.101 Uiso 1 1 calc R U . . .
C80 C 0.5349(3) 0.5754(4) 0.38904(16) 0.077(2) Uani 1 1 d D . . . .
H80A H 0.553803 0.584929 0.410727 0.116 Uiso 1 1 calc R U . . .
H80B H 0.557432 0.551553 0.378124 0.116 Uiso 1 1 calc R U . . .
H80C H 0.523320 0.618301 0.378193 0.116 Uiso 1 1 calc R U . . .
O33 O 0.71205(14) 0.4923(2) 0.40761(8) 0.0512(10) Uani 1 1 d . . . . .
O34 O 0.77263(19) 0.4126(3) 0.40896(12) 0.095(2) Uani 1 1 d . . . . .
O35 O 0.27479(15) 0.5379(2) 0.11210(9) 0.0606(12) Uani 1 1 d . . . . .
O36 O 0.2147(2) 0.4549(2) 0.10963(13) 0.101(2) Uani 1 1 d D . . . .
N01H N 0.79281(16) 0.5806(2) 0.48799(9) 0.0407(10) Uani 1 1 d . . . . .
N01P N 0.50960(17) 0.4223(2) 0.24664(10) 0.0445(11) Uani 1 1 d . . . . .
H01A H 0.531129 0.409120 0.234665 0.053 Uiso 1 1 calc R U . . .
H01B H 0.496744 0.383756 0.253290 0.053 Uiso 1 1 calc R U . . .
N01Q N 0.86802(17) 0.5265(2) 0.48133(9) 0.0453(11) Uani 1 1 d . . . . .
N01Z N 0.11680(18) 0.5684(2) 0.03883(10) 0.0513(12) Uani 1 1 d . . . . .
N017 N 0.17570(16) 0.6595(2) 0.05130(9) 0.0377(10) Uani 1 1 d . . . . .
C81 C 0.8427(2) 0.5698(3) 0.49524(12) 0.0462(13) Uani 1 1 d . . . . .
H81 H 0.862750 0.595554 0.512190 0.055 Uiso 1 1 calc R U . . .
C82 C 0.7642(2) 0.5451(3) 0.46379(11) 0.0414(12) Uani 1 1 d . . . . .
H82 H 0.728029 0.552030 0.457554 0.050 Uiso 1 1 calc R U . . .
C83 C 0.7869(2) 0.4987(3) 0.44789(11) 0.0410(12) Uani 1 1 d . . . . .
C84 C 0.8391(2) 0.4903(3) 0.45752(12) 0.0428(13) Uani 1 1 d . . . . .
H84 H 0.855289 0.458027 0.447053 0.051 Uiso 1 1 calc R U . . .
C85 C 0.7572(2) 0.4615(3) 0.41967(13) 0.0525(15) Uani 1 1 d . . . . .
C86 C 0.6818(2) 0.4704(3) 0.37819(12) 0.0462(14) Uani 1 1 d . . . . .
C87 C 0.6342(2) 0.4473(3) 0.37689(14) 0.0547(15) Uani 1 1 d . . . . .
H87 H 0.622444 0.442713 0.395495 0.066 Uiso 1 1 calc R U . . .
C88 C 0.6019(2) 0.4302(3) 0.34742(15) 0.0612(17) Uani 1 1 d . . . . .
H88 H 0.568112 0.413922 0.346091 0.073 Uiso 1 1 calc R U . . .
C89 C 0.6190(2) 0.4367(3) 0.32051(13) 0.0509(15) Uani 1 1 d . . . . .
C90 C 0.6675(2) 0.4624(3) 0.32302(14) 0.0581(16) Uani 1 1 d . . . . .
H90 H 0.679233 0.468784 0.304505 0.070 Uiso 1 1 calc R U . . .
C91 C 0.6999(2) 0.4794(3) 0.35196(13) 0.0569(16) Uani 1 1 d . . . . .
H91 H 0.733479 0.496754 0.353478 0.068 Uiso 1 1 calc R U . . .
C92 C 0.5862(3) 0.4132(3) 0.28930(15) 0.068(2) Uani 1 1 d . . . . .
H92A H 0.608324 0.409556 0.274360 0.081 Uiso 1 1 calc R U . . .
H92B H 0.573206 0.367060 0.291997 0.081 Uiso 1 1 calc R U . . .
C93 C 0.54119(19) 0.4579(2) 0.27496(10) 0.0352(11) Uani 1 1 d . . . . .
H93A H 0.520323 0.466312 0.290274 0.042 Uiso 1 1 calc R U . . .
H93B H 0.553344 0.502237 0.268876 0.042 Uiso 1 1 calc R U . . .
C94 C 0.46600(18) 0.4597(2) 0.22603(11) 0.0354(11) Uani 1 1 d . . . . .
H94A H 0.478974 0.498658 0.215926 0.043 Uiso 1 1 calc R U . . .
H94B H 0.442723 0.477387 0.238495 0.043 Uiso 1 1 calc R U . . .
C95 C 0.4373(2) 0.4100(3) 0.20118(12) 0.0484(14) Uani 1 1 d . . . . .
H95A H 0.461778 0.390347 0.190007 0.058 Uiso 1 1 calc R U . . .
H95B H 0.423616 0.372314 0.211647 0.058 Uiso 1 1 calc R U . . .
C96 C 0.3936(2) 0.4431(3) 0.17763(12) 0.0429(13) Uani 1 1 d . . . . .
C97 C 0.3463(2) 0.4517(3) 0.18417(13) 0.0512(14) Uani 1 1 d . . . . .
H97 H 0.341921 0.437422 0.204001 0.061 Uiso 1 1 calc R U . . .
C98 C 0.3045(2) 0.4808(3) 0.16262(14) 0.0562(15) Uani 1 1 d . . . . .
H98 H 0.271961 0.486301 0.167200 0.067 Uiso 1 1 calc R U . . .
C99 C 0.3132(2) 0.5010(3) 0.13430(14) 0.0549(16) Uani 1 1 d . . . . .
C100 C 0.3586(3) 0.4940(3) 0.12701(14) 0.0578(16) Uani 1 1 d . . . . .
H100 H 0.362720 0.508947 0.107228 0.069 Uiso 1 1 calc R U . . .
C101 C 0.3992(2) 0.4646(3) 0.14867(14) 0.0567(15) Uani 1 1 d . . . . .
H101 H 0.431426 0.459171 0.143605 0.068 Uiso 1 1 calc R U . . .
C102 C 0.2286(3) 0.5089(3) 0.10131(16) 0.073(2) Uani 1 1 d . . . . .
C103 C 0.1946(2) 0.5555(3) 0.07854(14) 0.0570(16) Uani 1 1 d . . . . .
C104 C 0.1478(2) 0.5299(3) 0.06064(14) 0.0625(18) Uani 1 1 d . . . . .
H104 H 0.137977 0.484712 0.064033 0.075 Uiso 1 1 calc R U . . .
C105 C 0.2070(2) 0.6210(3) 0.07274(12) 0.0430(13) Uani 1 1 d . . . . .
H105 H 0.238850 0.639390 0.084331 0.052 Uiso 1 1 calc R U . . .
C106 C 0.1322(2) 0.6313(3) 0.03491(12) 0.0464(13) Uani 1 1 d . . . . .
H106 H 0.110348 0.658337 0.019159 0.056 Uiso 1 1 calc R U . . .
O37 O 0.96347(15) 0.5422(2) 0.53726(9) 0.0645(12) Uani 1 1 d . . . . .
O38 O 1.04723(15) 0.5191(2) 0.54839(8) 0.0561(11) Uani 1 1 d . . . . .
C107 C 1.0079(2) 0.5417(3) 0.55518(12) 0.0500(14) Uani 1 1 d . . . . .
C108 C 1.0134(2) 0.5707(3) 0.58895(13) 0.0568(16) Uani 1 1 d . . . . .
C109 C 0.9823(3) 0.6359(4) 0.58591(15) 0.080(2) Uani 1 1 d . . . . .
H10G H 0.946177 0.626047 0.575849 0.120 Uiso 1 1 calc R U . . .
H10H H 0.985020 0.655162 0.606833 0.120 Uiso 1 1 calc R U . . .
H10I H 0.995725 0.668614 0.573094 0.120 Uiso 1 1 calc R U . . .
C110 C 0.9913(3) 0.5175(4) 0.60684(14) 0.076(2) Uani 1 1 d . . . . .
H11A H 0.954903 0.510097 0.596404 0.115 Uiso 1 1 calc R U . . .
H11B H 1.010259 0.474825 0.607304 0.115 Uiso 1 1 calc R U . . .
H11C H 0.994297 0.533315 0.628387 0.115 Uiso 1 1 calc R U . . .
C111 C 1.0695(3) 0.5836(4) 0.60439(14) 0.072(2) Uani 1 1 d . . . . .
H11D H 1.088645 0.540684 0.606039 0.109 Uiso 1 1 calc R U . . .
H11E H 1.083559 0.615914 0.591701 0.109 Uiso 1 1 calc R U . . .
H11F H 1.072854 0.602461 0.625440 0.109 Uiso 1 1 calc R U . . .
O39 O 0.94512(16) 0.4186(2) 0.50505(10) 0.0652(11) Uani 1 1 d D . . . .
O40 O 1.02890(17) 0.3952(2) 0.51603(10) 0.0663(12) Uani 1 1 d D . . . .
C112 C 0.9824(2) 0.3778(3) 0.51216(13) 0.0569(16) Uani 1 1 d D . . . .
C113 C 0.9715(5) 0.3015(5) 0.5144(3) 0.080(6) Uani 0.528(11) 1 d D U P E 1
C114 C 0.9689(7) 0.2705(7) 0.4819(3) 0.095(5) Uani 0.528(11) 1 d D U P E 1
H11G H 0.942478 0.294006 0.465962 0.142 Uiso 0.528(11) 1 calc R U P E 1
H11H H 1.002390 0.275547 0.476964 0.142 Uiso 0.528(11) 1 calc R U P E 1
H11I H 0.960229 0.222109 0.482114 0.142 Uiso 0.528(11) 1 calc R U P E 1
C115 C 0.9192(5) 0.2868(8) 0.5216(5) 0.103(6) Uani 0.528(11) 1 d D U P E 1
H11J H 0.891879 0.310803 0.506386 0.154 Uiso 0.528(11) 1 calc R U P E 1
H11K H 0.912410 0.237777 0.520045 0.154 Uiso 0.528(11) 1 calc R U P E 1
H11L H 0.919912 0.302429 0.542859 0.154 Uiso 0.528(11) 1 calc R U P E 1
C116 C 1.0131(5) 0.2633(7) 0.5385(3) 0.087(5) Uani 0.528(11) 1 d D U P E 1
H11M H 1.003723 0.215217 0.538620 0.131 Uiso 0.528(11) 1 calc R U P E 1
H11N H 1.046133 0.267537 0.532822 0.131 Uiso 0.528(11) 1 calc R U P E 1
H11O H 1.016221 0.282850 0.559382 0.131 Uiso 0.528(11) 1 calc R U P E 1
O41 O 0.78717(16) 0.6323(2) 0.55254(8) 0.0566(11) Uani 1 1 d D . . . .
O42 O 0.75124(15) 0.7159(2) 0.57414(8) 0.0507(10) Uani 1 1 d D . . . .
C117 C 0.7825(2) 0.6668(3) 0.57550(11) 0.0463(13) Uani 1 1 d D . . . .
C118 C 0.8187(2) 0.6514(3) 0.60786(12) 0.0520(14) Uani 1 1 d D . . . .
C119 C 0.8408(3) 0.5807(3) 0.60869(15) 0.074(2) Uani 1 1 d D . . . .
H11P H 0.859175 0.576162 0.592113 0.111 Uiso 1 1 calc R U . . .
H11Q H 0.864687 0.572714 0.629197 0.111 Uiso 1 1 calc R U . . .
H11R H 0.812815 0.547319 0.605298 0.111 Uiso 1 1 calc R U . . .
C120 C 0.7901(2) 0.6595(4) 0.63331(13) 0.0646(17) Uani 1 1 d D . . . .
H12A H 0.775993 0.705602 0.632526 0.097 Uiso 1 1 calc R U . . .
H12B H 0.761998 0.626351 0.630000 0.097 Uiso 1 1 calc R U . . .
H12C H 0.813870 0.651746 0.653900 0.097 Uiso 1 1 calc R U . . .
C121 C 0.8614(2) 0.7046(3) 0.61243(15) 0.0668(18) Uani 1 1 d D . . . .
H12D H 0.846354 0.750206 0.611831 0.100 Uiso 1 1 calc R U . . .
H12E H 0.885903 0.697531 0.632803 0.100 Uiso 1 1 calc R U . . .
H12F H 0.879267 0.700358 0.595603 0.100 Uiso 1 1 calc R U . . .
O43 O 0.81002(16) 0.7264(2) 0.51300(10) 0.0598(11) Uani 1 1 d D . . . .
O44 O 0.76747(16) 0.8077(2) 0.53081(9) 0.0573(10) Uani 1 1 d D . . . .
C122 C 0.8053(2) 0.7862(3) 0.52169(12) 0.0475(14) Uani 1 1 d D . . . .
C123 C 0.8467(2) 0.8381(3) 0.51959(13) 0.0622(17) Uani 1 1 d D . . . .
C124 C 0.8984(2) 0.8035(4) 0.52587(19) 0.089(3) Uani 1 1 d D . . . .
H12G H 0.896933 0.766297 0.510828 0.133 Uiso 1 1 calc R U . . .
H12H H 0.924621 0.836444 0.523578 0.133 Uiso 1 1 calc R U . . .
H12I H 0.907208 0.785195 0.547293 0.133 Uiso 1 1 calc R U . . .
C125 C 0.8485(3) 0.8962(3) 0.54290(15) 0.0706(19) Uani 1 1 d D . . . .
H12J H 0.814840 0.918457 0.538683 0.106 Uiso 1 1 calc R U . . .
H12K H 0.857283 0.878044 0.564355 0.106 Uiso 1 1 calc R U . . .
H12L H 0.874695 0.929293 0.540639 0.106 Uiso 1 1 calc R U . . .
C126 C 0.8321(3) 0.8664(4) 0.48601(15) 0.094(3) Uani 1 1 d D . . . .
H12M H 0.798512 0.888817 0.482149 0.141 Uiso 1 1 calc R U . . .
H12N H 0.858157 0.899394 0.483410 0.141 Uiso 1 1 calc R U . . .
H12O H 0.830430 0.829063 0.471010 0.141 Uiso 1 1 calc R U . . .
O45 O 0.71870(16) 0.7000(2) 0.46941(8) 0.0553(10) Uani 1 1 d D . . . .
O46 O 0.67459(16) 0.7738(2) 0.49089(8) 0.0550(10) Uani 1 1 d D . . . .
C127 C 0.6862(2) 0.7474(3) 0.46791(11) 0.0448(13) Uani 1 1 d D . . . .
C128 C 0.6594(2) 0.7731(3) 0.43489(11) 0.0505(14) Uani 1 1 d D . . . .
C129 C 0.6352(3) 0.8424(3) 0.43676(14) 0.081(2) Uani 1 1 d D . . . .
H12P H 0.662196 0.875421 0.445867 0.121 Uiso 1 1 calc R U . . .
H12Q H 0.617041 0.857228 0.415612 0.121 Uiso 1 1 calc R U . . .
H12R H 0.610810 0.839315 0.450009 0.121 Uiso 1 1 calc R U . . .
C130 C 0.6980(3) 0.7779(4) 0.41463(14) 0.072(2) Uani 1 1 d D . . . .
H13G H 0.724646 0.811369 0.423749 0.108 Uiso 1 1 calc R U . . .
H13H H 0.714077 0.733389 0.413802 0.108 Uiso 1 1 calc R U . . .
H13I H 0.680181 0.792069 0.393317 0.108 Uiso 1 1 calc R U . . .
C131 C 0.6183(2) 0.7215(3) 0.42088(15) 0.0682(18) Uani 1 1 d D . . . .
H13J H 0.634372 0.677078 0.419789 0.102 Uiso 1 1 calc R U . . .
H13K H 0.593876 0.718029 0.434079 0.102 Uiso 1 1 calc R U . . .
H13L H 0.600107 0.735942 0.399683 0.102 Uiso 1 1 calc R U . . .
O47 O 0.69378(15) 0.6040(2) 0.50868(9) 0.0555(10) Uani 1 1 d D . . . .
O48 O 0.65657(16) 0.6813(2) 0.53290(9) 0.0575(10) Uani 1 1 d D . . . .
C132 C 0.6572(2) 0.6248(3) 0.51946(12) 0.0500(14) Uani 1 1 d D . . . .
C133 C 0.6117(2) 0.5767(3) 0.51683(13) 0.0602(16) Uani 1 1 d D . . . .
C134 C 0.5626(4) 0.6181(6) 0.5082(6) 0.115(7) Uani 0.68(2) 1 d D U P F 1
H13M H 0.559871 0.640464 0.487881 0.172 Uiso 0.68(2) 1 calc R U P F 1
H13N H 0.532940 0.588082 0.506678 0.172 Uiso 0.68(2) 1 calc R U P F 1
H13O H 0.563225 0.652648 0.524352 0.172 Uiso 0.68(2) 1 calc R U P F 1
C135 C 0.6112(6) 0.5241(7) 0.4913(3) 0.091(5) Uani 0.68(2) 1 d D U P F 1
H13P H 0.606025 0.547065 0.470937 0.137 Uiso 0.68(2) 1 calc R U P F 1
H13Q H 0.644150 0.499838 0.496006 0.137 Uiso 0.68(2) 1 calc R U P F 1
H13R H 0.583183 0.491721 0.490512 0.137 Uiso 0.68(2) 1 calc R U P F 1
C136 C 0.6197(6) 0.5400(8) 0.5478(3) 0.097(5) Uani 0.68(2) 1 d D U P F 1
H13S H 0.652068 0.514373 0.551930 0.146 Uiso 0.68(2) 1 calc R U P F 1
H13T H 0.621344 0.573196 0.564695 0.146 Uiso 0.68(2) 1 calc R U P F 1
H13U H 0.591059 0.508630 0.547021 0.146 Uiso 0.68(2) 1 calc R U P F 1
O49 O 0.01547(17) 0.5394(2) 0.04790(10) 0.0699(12) Uani 1 1 d D . . . .
O50 O -0.06370(17) 0.4983(2) 0.02755(10) 0.0673(12) Uani 1 1 d D . . . .
C137 C -0.0295(2) 0.5241(3) 0.05001(13) 0.0595(16) Uani 1 1 d D . . . .
C138 C -0.0406(3) 0.5336(4) 0.08181(16) 0.080(2) Uani 1 1 d D . . . .
C139 C -0.0162(4) 0.4715(5) 0.10184(19) 0.123(4) Uani 1 1 d D . . . .
H13V H -0.032276 0.429608 0.091946 0.184 Uiso 1 1 calc R U . . .
H13W H 0.020805 0.470265 0.103256 0.184 Uiso 1 1 calc R U . . .
H13X H -0.021818 0.475454 0.122987 0.184 Uiso 1 1 calc R U . . .
C140 C -0.0146(4) 0.5953(5) 0.0981(2) 0.129(4) Uani 1 1 d D . . . .
H14G H -0.022582 0.599958 0.118619 0.193 Uiso 1 1 calc R U . . .
H14H H 0.022760 0.590888 0.101176 0.193 Uiso 1 1 calc R U . . .
H14I H -0.026715 0.635678 0.085353 0.193 Uiso 1 1 calc R U . . .
C141 C -0.0981(3) 0.5343(5) 0.07939(19) 0.091(2) Uani 1 1 d D . . . .
H14J H -0.113818 0.493051 0.068562 0.136 Uiso 1 1 calc R U . . .
H14K H -0.103990 0.535719 0.100523 0.136 Uiso 1 1 calc R U . . .
H14L H -0.113634 0.574399 0.067521 0.136 Uiso 1 1 calc R U . . .
O51 O 0.01668(15) 0.6104(2) -0.00656(10) 0.0619(11) Uani 1 1 d D . . . .
O52 O -0.06160(15) 0.5689(2) -0.02696(10) 0.0607(11) Uani 1 1 d D . . . .
C142 C -0.0290(2) 0.6158(3) -0.02255(13) 0.0551(15) Uani 1 1 d D . . . .
C143 C -0.0450(2) 0.6860(3) -0.03671(16) 0.0711(19) Uani 1 1 d D . . . .
C144 C -0.0575(4) 0.7276(4) -0.0101(2) 0.121(4) Uani 1 1 d D . . . .
H14M H -0.085612 0.705611 -0.003143 0.181 Uiso 1 1 calc R U . . .
H14N H -0.026964 0.730189 0.007569 0.181 Uiso 1 1 calc R U . . .
H14O H -0.068057 0.773560 -0.017631 0.181 Uiso 1 1 calc R U . . .
C145 C -0.0023(3) 0.7179(4) -0.0480(2) 0.099(3) Uani 1 1 d D . . . .
H14P H 0.028241 0.722237 -0.030385 0.148 Uiso 1 1 calc R U . . .
H14Q H 0.005928 0.689377 -0.064373 0.148 Uiso 1 1 calc R U . . .
H14R H -0.012968 0.763101 -0.056603 0.148 Uiso 1 1 calc R U . . .
C146 C -0.0926(3) 0.6792(4) -0.0640(2) 0.116(4) Uani 1 1 d D . . . .
H14S H -0.120524 0.658250 -0.056504 0.174 Uiso 1 1 calc R U . . .
H14T H -0.103390 0.724307 -0.072615 0.174 Uiso 1 1 calc R U . . .
H14U H -0.084494 0.650582 -0.080385 0.174 Uiso 1 1 calc R U . . .
O53 O 0.2433(4) 0.4513(4) 0.04127(18) 0.164(4) Uani 1 1 d D U . . .
C147 C 0.2040(4) 0.5156(4) -0.0045(2) 0.102(3) Uani 1 1 d D U . . .
H14V H 0.179999 0.505522 -0.024761 0.153 Uiso 1 1 calc R U . . .
H14W H 0.188759 0.549862 0.006671 0.153 Uiso 1 1 calc R U . . .
H14X H 0.236300 0.533011 -0.008020 0.153 Uiso 1 1 calc R U . . .
C148 C 0.2142(4) 0.4528(5) 0.0145(2) 0.116(3) Uani 1 1 d D U . . .
C149 C 0.1846(5) 0.3903(5) 0.0000(3) 0.148(4) Uani 1 1 d D U . . .
H14Y H 0.163829 0.401428 -0.021073 0.223 Uiso 1 1 calc R U . . .
H H 0.208884 0.353909 -0.001401 0.223 Uiso 1 1 calc R U . . .
HA H 0.162051 0.375289 0.013138 0.223 Uiso 1 1 calc R U . . .
O54 O 0.3500(6) 0.3745(8) 0.0058(2) 0.270(7) Uani 1 1 d D U . . .
C150 C 0.3607(7) 0.3979(7) 0.0583(3) 0.232(9) Uani 1 1 d D U . . .
H15G H 0.352860 0.377582 0.076956 0.349 Uiso 1 1 calc R U . . .
H15H H 0.397989 0.403867 0.061977 0.349 Uiso 1 1 calc R U . . .
H15I H 0.343694 0.442306 0.054158 0.349 Uiso 1 1 calc R U . . .
C151 C 0.3421(6) 0.3535(8) 0.0314(3) 0.174(5) Uani 1 1 d D U . . .
C152 C 0.3139(9) 0.2876(9) 0.0347(5) 0.306(12) Uani 1 1 d D U . . .
H15J H 0.312433 0.281964 0.056620 0.459 Uiso 1 1 calc R U . . .
H15K H 0.278878 0.289506 0.021167 0.459 Uiso 1 1 calc R U . . .
H15L H 0.332334 0.249097 0.028462 0.459 Uiso 1 1 calc R U . . .
O55 O 0.6757(3) 0.0423(5) 0.11360(19) 0.088(3) Uani 0.595(10) 1 d D U P G 1
C153 C 0.6100(5) 0.1212(14) 0.0934(8) 0.100(8) Uani 0.595(10) 1 d D U P G 1
H15M H 0.606896 0.166428 0.083756 0.149 Uiso 0.595(10) 1 calc R U P G 1
H15N H 0.589019 0.088730 0.078652 0.149 Uiso 0.595(10) 1 calc R U P G 1
H15O H 0.597860 0.122784 0.112663 0.149 Uiso 0.595(10) 1 calc R U P G 1
C154 C 0.6648(4) 0.0993(6) 0.1011(2) 0.066(3) Uani 0.595(10) 1 d D U P G 1
C155 C 0.7072(6) 0.1425(7) 0.0980(4) 0.073(4) Uani 0.595(10) 1 d D U P G 1
H15P H 0.693591 0.185380 0.087939 0.109 Uiso 0.595(10) 1 calc R U P G 1
H15Q H 0.729469 0.151922 0.118928 0.109 Uiso 0.595(10) 1 calc R U P G 1
H15R H 0.727144 0.119399 0.085212 0.109 Uiso 0.595(10) 1 calc R U P G 1
O56 O 0.6887(5) 0.4155(5) 0.4598(2) 0.194(4) Uani 1 1 d D U . . .
C156 C 0.7185(8) 0.2984(10) 0.4592(7) 0.331(13) Uani 1 1 d D U . . .
H15S H 0.704368 0.253475 0.461996 0.497 Uiso 1 1 calc R U . . .
H15T H 0.725264 0.301157 0.438357 0.497 Uiso 1 1 calc R U . . .
H15U H 0.750640 0.305305 0.475349 0.497 Uiso 1 1 calc R U . . .
C157 C 0.6803(6) 0.3524(7) 0.4623(3) 0.181(6) Uani 1 1 d D U . . .
C158 C 0.6254(7) 0.3300(9) 0.4611(5) 0.258(9) Uani 1 1 d D U . . .
H15V H 0.624374 0.280480 0.463345 0.388 Uiso 1 1 calc R U . . .
H15W H 0.613900 0.351661 0.478294 0.388 Uiso 1 1 calc R U . . .
H15X H 0.602545 0.343525 0.440954 0.388 Uiso 1 1 calc R U . . .
O57 O 0.7199(5) 0.1526(9) 0.4210(4) 0.293(8) Uani 1 1 d D U . . .
C159 C 0.7862(8) 0.0687(8) 0.4350(4) 0.267(10) Uani 1 1 d D U . . .
H15Y H 0.823949 0.068623 0.440565 0.400 Uiso 1 1 calc R U . . .
HB H 0.773930 0.049961 0.452530 0.400 Uiso 1 1 calc R U . . .
HC H 0.773374 0.040733 0.416255 0.400 Uiso 1 1 calc R U . . .
C160 C 0.7668(5) 0.1408(8) 0.4285(4) 0.172(5) Uani 1 1 d D U . . .
C161 C 0.8050(6) 0.1990(9) 0.4284(3) 0.235(9) Uani 1 1 d D U . . .
H16A H 0.840267 0.181472 0.434841 0.353 Uiso 1 1 calc R U . . .
H16B H 0.798774 0.218275 0.407247 0.353 Uiso 1 1 calc R U . . .
H16C H 0.800339 0.234456 0.443173 0.353 Uiso 1 1 calc R U . . .
O58 O 0.2009(5) 0.2341(5) 0.0453(3) 0.194(4) Uani 1 1 d D U . . .
C162 C 0.2417(10) 0.2880(11) 0.0965(5) 0.361(15) Uani 1 1 d D U . . .
H16D H 0.244901 0.275388 0.118478 0.542 Uiso 1 1 calc R U . . .
H16E H 0.276124 0.292398 0.092750 0.542 Uiso 1 1 calc R U . . .
H16F H 0.223523 0.331493 0.092071 0.542 Uiso 1 1 calc R U . . .
C163 C 0.2126(7) 0.2348(8) 0.0757(3) 0.204(7) Uani 1 1 d D U . . .
C164 C 0.1911(8) 0.1746(10) 0.0901(5) 0.345(14) Uani 1 1 d D U . . .
H16G H 0.201286 0.178329 0.113084 0.517 Uiso 1 1 calc R U . . .
H16H H 0.153416 0.174602 0.082954 0.517 Uiso 1 1 calc R U . . .
H16I H 0.204631 0.132235 0.083636 0.517 Uiso 1 1 calc R U . . .
O59 O 0.3112(4) 0.1314(5) 0.0805(2) 0.148(5) Uani 0.788(10) 1 d D U P H 1
C165 C 0.2575(5) 0.0590(7) 0.0421(4) 0.150(7) Uani 0.788(10) 1 d D U P H 1
H16J H 0.263684 0.026287 0.026597 0.225 Uiso 0.788(10) 1 calc R U P H 1
H16K H 0.241123 0.035863 0.056798 0.225 Uiso 0.788(10) 1 calc R U P H 1
H16L H 0.234894 0.095345 0.031266 0.225 Uiso 0.788(10) 1 calc R U P H 1
C166 C 0.3074(4) 0.0888(5) 0.0597(2) 0.099(4) Uani 0.788(10) 1 d D U P H 1
C167 C 0.3544(5) 0.0653(5) 0.0518(3) 0.104(4) Uani 0.788(10) 1 d D U P H 1
H16M H 0.345598 0.031638 0.034851 0.156 Uiso 0.788(10) 1 calc R U P H 1
H16N H 0.371865 0.104001 0.044886 0.156 Uiso 0.788(10) 1 calc R U P H 1
H16O H 0.377312 0.044503 0.070357 0.156 Uiso 0.788(10) 1 calc R U P H 1
O60 O 0.4406(8) 0.5237(7) 0.0042(3) 0.189(9) Uani 0.563(11) 1 d D U P . .
C168 C 0.4384(7) 0.4256(9) -0.0289(3) 0.117(6) Uani 0.563(11) 1 d D U P . .
H16P H 0.446475 0.377179 -0.025459 0.176 Uiso 0.563(11) 1 calc R U P . .
H16Q H 0.402209 0.430917 -0.040130 0.176 Uiso 0.563(11) 1 calc R U P . .
H16R H 0.460372 0.445449 -0.041396 0.176 Uiso 0.563(11) 1 calc R U P . .
C169 C 0.4478(9) 0.4604(8) 0.0014(3) 0.141(8) Uani 0.563(11) 1 d D U P . .
C170 C 0.4721(8) 0.4223(7) 0.0308(3) 0.128(8) Uani 0.563(11) 1 d D U P . .
H17A H 0.475604 0.374293 0.025768 0.192 Uiso 0.563(11) 1 calc R U P . .
H17B H 0.506137 0.441470 0.040242 0.192 Uiso 0.563(11) 1 calc R U P . .
H17C H 0.450365 0.426256 0.045672 0.192 Uiso 0.563(11) 1 calc R U P . .
O61 O 0.4906(6) 0.3949(8) 0.1194(3) 0.146(6) Uani 0.5 1 d . . P . .
H61A H 0.495703 0.364342 0.133538 0.219 Uiso 0.5 1 d R U P . .
H61B H 0.514413 0.423752 0.126047 0.219 Uiso 0.5 1 d R U P . .
O62 O 0.6228(14) -0.0655(12) 0.3432(6) 0.29(3) Uani 0.50(3) 1 d . . P I 2
H62A H 0.627765 -0.023678 0.347820 0.436 Uiso 0.50(3) 1 d R U P I 2
H62B H 0.599995 -0.081198 0.351660 0.436 Uiso 0.50(3) 1 d R U P I 2
O5A O 0.4543(3) 0.1735(3) 0.29231(19) 0.0606(18) Uani 0.720(8) 1 d D U P A 2
C11A C 0.4637(6) 0.1312(5) 0.2725(4) 0.077(3) Uani 0.720(8) 1 d D U P A 2
C12A C 0.4437(5) 0.0579(5) 0.2736(3) 0.111(4) Uani 0.720(8) 1 d D U P A 2
C14A C 0.4228(7) 0.0328(7) 0.2399(3) 0.148(6) Uani 0.720(8) 1 d D U P A 2
H14D H 0.392814 0.060194 0.229520 0.222 Uiso 0.720(8) 1 calc R U P A 2
H14E H 0.449540 0.037211 0.228329 0.222 Uiso 0.720(8) 1 calc R U P A 2
H14F H 0.412591 -0.014967 0.240163 0.222 Uiso 0.720(8) 1 calc R U P A 2
C13A C 0.4021(7) 0.0544(8) 0.2916(5) 0.172(8) Uani 0.720(8) 1 d D U P A 2
H13D H 0.372332 0.081456 0.280668 0.258 Uiso 0.720(8) 1 calc R U P A 2
H13E H 0.391597 0.007040 0.292955 0.258 Uiso 0.720(8) 1 calc R U P A 2
H13F H 0.415648 0.072604 0.312837 0.258 Uiso 0.720(8) 1 calc R U P A 2
C15A C 0.4902(5) 0.0163(6) 0.2902(4) 0.126(5) Uani 0.720(8) 1 d D U P A 2
H15D H 0.516704 0.018978 0.278337 0.188 Uiso 0.720(8) 1 calc R U P A 2
H15E H 0.504059 0.034356 0.311399 0.188 Uiso 0.720(8) 1 calc R U P A 2
H15F H 0.480008 -0.031208 0.291518 0.188 Uiso 0.720(8) 1 calc R U P A 2
Cr2A Cr 0.45853(16) 0.27044(18) 0.29622(9) 0.0447(8) Uani 0.630(7) 1 d D U P A
2
Ni2A Ni 0.45853(16) 0.27044(18) 0.29622(9) 0.0447(8) Uani 0.0901(10) 1 d . U P
A 2
O7A O 0.5289(3) 0.2656(4) 0.32055(17) 0.0450(17) Uani 0.720(8) 1 d D U P A 2
C16A C 0.5689(3) 0.2396(6) 0.31443(19) 0.049(3) Uani 0.720(8) 1 d D U P A 2
C17A C 0.6138(4) 0.2220(6) 0.3428(2) 0.055(3) Uani 0.720(8) 1 d D U P A 2
C19A C 0.6195(6) 0.1447(6) 0.3421(4) 0.068(3) Uani 0.720(8) 1 d D U P A 2
H19D H 0.626370 0.131110 0.322020 0.103 Uiso 0.720(8) 1 calc R U P A 2
H19E H 0.648237 0.130321 0.359391 0.103 Uiso 0.720(8) 1 calc R U P A 2
H19F H 0.587698 0.123117 0.344282 0.103 Uiso 0.720(8) 1 calc R U P A 2
C18A C 0.6033(5) 0.2433(8) 0.3738(2) 0.067(4) Uani 0.720(8) 1 d D U P A 2
H18D H 0.571802 0.221083 0.376240 0.101 Uiso 0.720(8) 1 calc R U P A 2
H18E H 0.632275 0.229988 0.391108 0.101 Uiso 0.720(8) 1 calc R U P A 2
H18F H 0.598845 0.292806 0.373970 0.101 Uiso 0.720(8) 1 calc R U P A 2
C20A C 0.6628(4) 0.2563(8) 0.3387(4) 0.066(3) Uani 0.720(8) 1 d D U P A 2
H20D H 0.669271 0.242181 0.318613 0.098 Uiso 0.720(8) 1 calc R U P A 2
H20E H 0.658483 0.305789 0.338786 0.098 Uiso 0.720(8) 1 calc R U P A 2
H20F H 0.691913 0.242970 0.355924 0.098 Uiso 0.720(8) 1 calc R U P A 2
O2A O 0.4376(3) 0.2582(3) 0.33614(16) 0.0507(17) Uani 0.720(8) 1 d D U P A 2
C1A C 0.4040(5) 0.2893(4) 0.3463(3) 0.047(3) Uani 0.720(8) 1 d D U P A 2
C2A C 0.3889(4) 0.2558(5) 0.3740(2) 0.063(3) Uani 0.720(8) 1 d D U P A 2
C3A C 0.3419(5) 0.2913(7) 0.3799(3) 0.113(5) Uani 0.720(8) 1 d D U P A 2
H3AA H 0.332200 0.269686 0.397714 0.170 Uiso 0.720(8) 1 calc R U P A 2
H3AB H 0.349874 0.339310 0.384694 0.170 Uiso 0.720(8) 1 calc R U P A 2
H3AC H 0.313264 0.287690 0.361127 0.170 Uiso 0.720(8) 1 calc R U P A 2
C4A C 0.3769(5) 0.1808(4) 0.3661(3) 0.081(3) Uani 0.720(8) 1 d D U P A 2
H4AA H 0.407429 0.158345 0.362358 0.121 Uiso 0.720(8) 1 calc R U P A 2
H4AB H 0.367025 0.158543 0.383725 0.121 Uiso 0.720(8) 1 calc R U P A 2
H4AC H 0.348453 0.177355 0.347211 0.121 Uiso 0.720(8) 1 calc R U P A 2
C5A C 0.4354(4) 0.2617(5) 0.4021(2) 0.083(3) Uani 0.720(8) 1 d D U P A 2
H5AA H 0.464846 0.238196 0.397380 0.124 Uiso 0.720(8) 1 calc R U P A 2
H5AB H 0.443917 0.309744 0.406379 0.124 Uiso 0.720(8) 1 calc R U P A 2
H5AC H 0.427331 0.240812 0.420558 0.124 Uiso 0.720(8) 1 calc R U P A 2
O4A O 0.3855(3) 0.2736(4) 0.27240(19) 0.0562(18) Uani 0.720(8) 1 d D U P A 2
C6A C 0.3513(4) 0.3181(5) 0.2633(3) 0.048(3) Uani 0.720(8) 1 d D U P A 2
C7A C 0.3031(4) 0.2935(6) 0.2394(3) 0.061(3) Uani 0.720(8) 1 d D U P A 2
C8A C 0.3180(6) 0.2726(8) 0.2098(3) 0.070(4) Uani 0.720(8) 1 d D U P A 2
H8AA H 0.344639 0.237391 0.214762 0.105 Uiso 0.720(8) 1 calc R U P A 2
H8AB H 0.287750 0.254787 0.194524 0.105 Uiso 0.720(8) 1 calc R U P A 2
H8AC H 0.331379 0.312238 0.200787 0.105 Uiso 0.720(8) 1 calc R U P A 2
C9A C 0.2840(6) 0.2306(8) 0.2536(5) 0.084(5) Uani 0.720(8) 1 d D U P A 2
H9AA H 0.274132 0.243462 0.272900 0.126 Uiso 0.720(8) 1 calc R U P A 2
H9AB H 0.254055 0.211458 0.238536 0.126 Uiso 0.720(8) 1 calc R U P A 2
H9AC H 0.311477 0.196517 0.258621 0.126 Uiso 0.720(8) 1 calc R U P A 2
C10A C 0.2618(5) 0.3482(7) 0.2331(4) 0.083(4) Uani 0.720(8) 1 d D U P A 2
H10D H 0.253121 0.360292 0.252807 0.125 Uiso 0.720(8) 1 calc R U P A 2
H10E H 0.274594 0.388494 0.224341 0.125 Uiso 0.720(8) 1 calc R U P A 2
H10F H 0.230965 0.331043 0.218078 0.125 Uiso 0.720(8) 1 calc R U P A 2
C27A C 0.4335(5) 0.2145(7) 0.1495(3) 0.066(5) Uani 0.520(14) 1 d D U P B 2
C28A C 0.3952(5) 0.2716(6) 0.1393(3) 0.077(5) Uani 0.520(14) 1 d D U P B 2
H28D H 0.379149 0.282696 0.156463 0.115 Uiso 0.520(14) 1 calc R U P B 2
H28E H 0.412997 0.311812 0.134094 0.115 Uiso 0.520(14) 1 calc R U P B 2
H28F H 0.368569 0.257362 0.120810 0.115 Uiso 0.520(14) 1 calc R U P B 2
C29A C 0.4079(7) 0.1535(8) 0.1607(3) 0.097(6) Uani 0.520(14) 1 d D U P B 2
H29D H 0.391541 0.167848 0.177271 0.145 Uiso 0.520(14) 1 calc R U P B 2
H29E H 0.381704 0.134625 0.143038 0.145 Uiso 0.520(14) 1 calc R U P B 2
H29F H 0.433854 0.118672 0.168979 0.145 Uiso 0.520(14) 1 calc R U P B 2
C30A C 0.4592(7) 0.1955(10) 0.1240(4) 0.091(5) Uani 0.520(14) 1 d D U P B 2
H30D H 0.483673 0.158418 0.131364 0.136 Uiso 0.520(14) 1 calc R U P B 2
H30E H 0.433144 0.180547 0.105365 0.136 Uiso 0.520(14) 1 calc R U P B 2
H30F H 0.477572 0.234997 0.118648 0.136 Uiso 0.520(14) 1 calc R U P B 2
C37A C 0.7361(4) 0.3750(7) 0.2369(3) 0.064(4) Uani 0.497(11) 1 d D U P D 2
C38A C 0.7504(10) 0.2992(7) 0.2381(6) 0.079(6) Uani 0.497(11) 1 d D U P D 2
H38D H 0.740343 0.280012 0.216901 0.118 Uiso 0.497(11) 1 calc R U P D 2
H38E H 0.787587 0.294096 0.246581 0.118 Uiso 0.497(11) 1 calc R U P D 2
H38F H 0.732226 0.275110 0.251712 0.118 Uiso 0.497(11) 1 calc R U P D 2
C39A C 0.7656(5) 0.4114(8) 0.2160(4) 0.083(5) Uani 0.497(11) 1 d D U P D 2
H39D H 0.755925 0.391960 0.194781 0.124 Uiso 0.497(11) 1 calc R U P D 2
H39E H 0.757173 0.459938 0.214985 0.124 Uiso 0.497(11) 1 calc R U P D 2
H39F H 0.802728 0.405531 0.224777 0.124 Uiso 0.497(11) 1 calc R U P D 2
C40A C 0.7514(7) 0.4052(9) 0.2695(3) 0.082(5) Uani 0.497(11) 1 d D U P D 2
H40D H 0.732607 0.382140 0.283062 0.123 Uiso 0.497(11) 1 calc R U P D 2
H40E H 0.788469 0.399396 0.278265 0.123 Uiso 0.497(11) 1 calc R U P D 2
H40F H 0.742914 0.453803 0.268474 0.123 Uiso 0.497(11) 1 calc R U P D 2
C32A C 0.6275(10) 0.3662(8) 0.1096(4) 0.082(5) Uani 0.58(5) 1 d D U P C 2
C33A C 0.5880(13) 0.3194(16) 0.0891(6) 0.126(8) Uani 0.58(5) 1 d D U P C 2
H33D H 0.587458 0.275910 0.099856 0.189 Uiso 0.58(5) 1 calc R U P C 2
H33E H 0.553908 0.340568 0.084977 0.189 Uiso 0.58(5) 1 calc R U P C 2
H33F H 0.597223 0.311626 0.069119 0.189 Uiso 0.58(5) 1 calc R U P C 2
C34A C 0.6807(10) 0.3333(19) 0.1179(7) 0.128(8) Uani 0.58(5) 1 d D U P C 2
H34D H 0.705498 0.364260 0.131108 0.192 Uiso 0.58(5) 1 calc R U P C 2
H34E H 0.679382 0.290701 0.129244 0.192 Uiso 0.58(5) 1 calc R U P C 2
H34F H 0.691355 0.323668 0.098517 0.192 Uiso 0.58(5) 1 calc R U P C 2
C35A C 0.6295(18) 0.4343(9) 0.0937(7) 0.123(10) Uani 0.58(5) 1 d D U P C 2
H35D H 0.655210 0.463502 0.107388 0.184 Uiso 0.58(5) 1 calc R U P C 2
H35E H 0.638976 0.427228 0.073762 0.184 Uiso 0.58(5) 1 calc R U P C 2
H35F H 0.595661 0.456170 0.089620 0.184 Uiso 0.58(5) 1 calc R U P C 2
C171 C 0.9694(5) 0.3032(6) 0.5151(3) 0.060(5) Uani 0.472(11) 1 d D U P E 2
C1B C 1.0120(5) 0.2616(7) 0.5076(4) 0.077(5) Uani 0.472(11) 1 d D U P E 2
H1BA H 1.011697 0.267629 0.485424 0.115 Uiso 0.472(11) 1 calc R U P E 2
H1BB H 1.045192 0.276607 0.520812 0.115 Uiso 0.472(11) 1 calc R U P E 2
H1BC H 1.006726 0.213463 0.511697 0.115 Uiso 0.472(11) 1 calc R U P E 2
C1C C 0.9178(6) 0.2879(8) 0.4925(4) 0.088(6) Uani 0.472(11) 1 d D U P E 2
H1CA H 0.891025 0.315697 0.497996 0.133 Uiso 0.472(11) 1 calc R U P E 2
H1CB H 0.919641 0.298515 0.471010 0.133 Uiso 0.472(11) 1 calc R U P E 2
H1CC H 0.909602 0.239643 0.493927 0.133 Uiso 0.472(11) 1 calc R U P E 2
C1D C 0.9669(7) 0.2970(8) 0.5489(3) 0.082(5) Uani 0.472(11) 1 d D U P E 2
H1DA H 0.938612 0.325094 0.552402 0.123 Uiso 0.472(11) 1 calc R U P E 2
H1DB H 0.960986 0.249421 0.553636 0.123 Uiso 0.472(11) 1 calc R U P E 2
H1DC H 0.999453 0.312566 0.562751 0.123 Uiso 0.472(11) 1 calc R U P E 2
O64 O 0.1890(18) 0.5663(15) 0.1454(10) 0.21(3) Uani 0.193(13) 1 d D U P . .
C173 C 0.191(3) 0.480(4) 0.1843(15) 0.23(3) Uani 0.193(13) 1 d D U P . .
H17D H 0.169354 0.441141 0.186671 0.346 Uiso 0.193(13) 1 calc R U P . .
H17E H 0.225662 0.464145 0.184615 0.346 Uiso 0.193(13) 1 calc R U P . .
H17F H 0.192600 0.512059 0.201617 0.346 Uiso 0.193(13) 1 calc R U P . .
C172 C 0.1685(16) 0.514(3) 0.1541(12) 0.17(2) Uani 0.193(13) 1 d D U P . .
C174 C 0.119(2) 0.487(3) 0.1340(15) 0.19(3) Uani 0.193(13) 1 d D U P . .
H17G H 0.108410 0.446605 0.144228 0.291 Uiso 0.193(13) 1 calc R U P . .
H17H H 0.091954 0.521489 0.131302 0.291 Uiso 0.193(13) 1 calc R U P . .
H17I H 0.123740 0.473671 0.113418 0.291 Uiso 0.193(13) 1 calc R U P . .
O63 O 0.8092(8) 0.4637(11) 0.1263(5) 0.158(10) Uani 0.410(14) 1 d D U P J 1
C177 C 0.8473(19) 0.4554(18) 0.1845(7) 0.24(2) Uani 0.410(14) 1 d D U P J 1
H17J H 0.839385 0.425648 0.200628 0.361 Uiso 0.410(14) 1 calc R U P J 1
H17K H 0.883169 0.448635 0.183802 0.361 Uiso 0.410(14) 1 calc R U P J 1
H17L H 0.842117 0.502913 0.189716 0.361 Uiso 0.410(14) 1 calc R U P J 1
C175 C 0.8127(17) 0.439(2) 0.1535(7) 0.248(19) Uani 0.410(14) 1 d D U P J 1
C176 C 0.7660(19) 0.398(3) 0.1571(12) 0.36(3) Uani 0.410(14) 1 d D U P J 1
H17M H 0.772227 0.380988 0.178650 0.536 Uiso 0.410(14) 1 calc R U P J 1
H17N H 0.735614 0.427744 0.152596 0.536 Uiso 0.410(14) 1 calc R U P J 1
H17O H 0.760101 0.359872 0.142369 0.536 Uiso 0.410(14) 1 calc R U P J 1
O65 O 0.7883(11) 0.4030(14) 0.5130(12) 0.16(2) Uani 0.212(10) 1 d . . P H 2
HD H 0.290529 0.125675 0.028584 0.240 Uiso 0.212(10) 1 d R U P H 2
H65 H 0.757559 0.397935 0.502014 0.240 Uiso 0.212(10) 1 d R U P H 2
O173 O 0.8358(6) 0.6758(7) 0.4365(3) 0.105(5) Uani 0.405(10) 1 d D U P G 2
C178 C 0.7797(7) 0.6110(9) 0.3954(4) 0.061(5) Uani 0.405(10) 1 d D U P G 2
H17P H 0.783988 0.582321 0.378031 0.092 Uiso 0.405(10) 1 calc R U P G 2
H17Q H 0.764490 0.584143 0.409618 0.092 Uiso 0.405(10) 1 calc R U P G 2
H17R H 0.756955 0.649276 0.387093 0.092 Uiso 0.405(10) 1 calc R U P G 2
C179 C 0.8288(7) 0.6364(9) 0.4123(4) 0.072(5) Uani 0.405(10) 1 d D U P G 2
C180 C 0.8758(10) 0.610(2) 0.4022(11) 0.105(11) Uani 0.405(10) 1 d D U P G 2
H18J H 0.864621 0.581242 0.383653 0.158 Uiso 0.405(10) 1 calc R U P G 2
H18K H 0.895384 0.648931 0.397159 0.158 Uiso 0.405(10) 1 calc R U P G 2
H18L H 0.897642 0.583949 0.419391 0.158 Uiso 0.405(10) 1 calc R U P G 2
C181 C 0.5860(11) 0.5686(19) 0.4828(3) 0.092(12) Uani 0.32(2) 1 d D U P F 2
H18G H 0.610774 0.550840 0.471719 0.138 Uiso 0.32(2) 1 calc R U P F 2
H18H H 0.557143 0.536699 0.480351 0.138 Uiso 0.32(2) 1 calc R U P F 2
H18I H 0.573089 0.612762 0.473887 0.138 Uiso 0.32(2) 1 calc R U P F 2
C1E C 0.6312(10) 0.5078(11) 0.5314(9) 0.106(11) Uani 0.32(2) 1 d D U P F 2
H1EA H 0.647993 0.513949 0.553774 0.158 Uiso 0.32(2) 1 calc R U P F 2
H1EB H 0.602116 0.476447 0.529227 0.158 Uiso 0.32(2) 1 calc R U P F 2
H1EC H 0.655996 0.488937 0.520649 0.158 Uiso 0.32(2) 1 calc R U P F 2
C1F C 0.5730(10) 0.6042(15) 0.5339(8) 0.094(10) Uani 0.32(2) 1 d D U P F 2
H1FA H 0.589796 0.609665 0.556280 0.142 Uiso 0.32(2) 1 calc R U P F 2
H1FB H 0.560140 0.648428 0.524978 0.142 Uiso 0.32(2) 1 calc R U P F 2
H1FC H 0.544194 0.572365 0.531442 0.142 Uiso 0.32(2) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 Cu2 2.5619(9) . ?
Cu3 N017 2.210(4) 4_676 ?
Cu3 O42 1.954(3) . ?
Cu3 O44 1.975(4) . ?
Cu3 O46 1.955(4) . ?
Cu3 O48 1.936(4) . ?
Cu1 Cu1 2.5687(13) 3_766 ?
Cu1 N01Q 2.187(4) . ?
Cu1 O37 1.946(4) . ?
Cu1 O38 1.963(4) 3_766 ?
Cu1 O39 1.941(5) . ?
Cu1 O40 1.956(5) 3_766 ?
Cu2 N01H 2.181(4) . ?
Cu2 O41 1.946(4) . ?
Cu2 O43 1.955(4) . ?
Cu2 O45 1.961(4) . ?
Cu2 O47 1.964(4) . ?
Cu4 Cu4 2.5569(13) 3_565 ?
Cu4 N01Z 2.178(4) . ?
Cu4 O49 1.959(5) . ?
Cu4 O50 1.971(5) 3_565 ?
Cu4 O51 1.952(4) . ?
Cu4 O52 1.958(4) 3_565 ?
Cr1 F1 1.929(3) . ?
Cr1 F8 1.923(3) . ?
Cr1 O1 1.935(4) . ?
Cr1 O3 1.961(4) . ?
Cr1 O30 1.949(4) . ?
Cr1 O32 1.974(4) . ?
Cr2 F1 2.017(11) . ?
Cr2 F2 1.886(11) . ?
Cr2 O2 1.913(19) . ?
Cr2 O4 1.93(2) . ?
Cr2 O5 1.986(19) . ?
Cr2 O7 2.00(2) . ?
Cr3 F2 1.971(3) . ?
Cr3 F3 1.930(3) . ?
Cr3 O6 1.958(4) . ?
Cr3 O8 1.970(5) . ?
Cr3 O9 1.957(5) . ?
Cr3 O11 1.959(4) . ?
Cr4 F3 1.949(3) . ?
Cr4 F4 1.994(3) . ?
Cr4 O10 1.966(4) . ?
Cr4 O12 1.977(5) . ?
Cr4 O13 1.998(4) . ?
Cr4 O15 1.946(4) . ?
Cr5 F4 1.910(3) . ?
Cr5 F5 1.944(3) . ?
Cr5 O14 1.937(4) . ?
Cr5 O16 1.962(4) . ?
Cr5 O17 1.958(4) . ?
Cr5 O19 1.984(4) . ?
Cr6 F5 1.914(3) . ?
Cr6 F6 1.929(3) . ?
Cr6 O18 1.949(4) . ?
Cr6 O20 1.938(3) . ?
Cr6 O21 1.946(4) . ?
Cr6 O23 1.949(3) . ?
Cr7 F6 1.920(3) . ?
Cr7 F7 1.916(3) . ?
Cr7 O22 1.945(4) . ?
Cr7 O24 1.939(4) . ?
Cr7 O25 1.953(4) . ?
Cr7 O27 1.936(4) . ?
Cr8 F7 1.933(3) . ?
Cr8 F8 1.908(3) . ?
Cr8 O26 1.944(4) . ?
Cr8 O28 1.953(4) . ?
Cr8 O29 1.959(4) . ?
Cr8 O31 1.936(4) . ?
F1 Cr2A 1.931(5) . ?
F2 Cr2A 1.956(5) . ?
O1 C1 1.252(13) . ?
O1 C1A 1.244(8) . ?
O2 C1 1.258(13) . ?
C1 C2 1.530(13) . ?
C2 C3 1.522(13) . ?
C2 C4 1.515(13) . ?
C2 C5 1.529(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O3 C6 1.244(13) . ?
O3 C6A 1.264(8) . ?
O4 C6 1.241(13) . ?
C6 C7 1.517(13) . ?
C7 C8 1.518(13) . ?
C7 C9 1.521(13) . ?
C7 C10 1.524(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O5 C11 1.250(13) . ?
O6 C11 1.234(13) . ?
O6 C11A 1.257(9) . ?
C11 C12 1.533(13) . ?
C12 C13 1.519(13) . ?
C12 C14 1.513(13) . ?
C12 C15 1.515(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O7 C16 1.247(12) . ?
O8 C16 1.247(13) . ?
O8 C16A 1.245(8) . ?
C16 C17 1.539(13) . ?
C17 C18 1.509(13) . ?
C17 C19 1.527(13) . ?
C17 C20 1.522(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O9 C21 1.234(6) . ?
O10 C21 1.252(6) . ?
C21 C22 1.531(7) . ?
C22 C23 1.540(7) . ?
C22 C24 1.527(8) . ?
C22 C25 1.514(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O11 C26 1.246(6) . ?
O12 C26 1.272(7) . ?
C26 C27 1.543(11) . ?
C26 C27A 1.538(12) . ?
C27 C28 1.515(13) . ?
C27 C29 1.529(13) . ?
C27 C30 1.514(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O13 C31 1.251(7) . ?
O14 C31 1.245(6) . ?
C31 C32 1.535(12) . ?
C31 C32A 1.532(12) . ?
C32 C33 1.519(13) . ?
C32 C34 1.533(13) . ?
C32 C35 1.516(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O15 C36 1.262(6) . ?
O16 C36 1.260(6) . ?
C36 C37 1.519(11) . ?
C36 C37A 1.554(12) . ?
C37 C38 1.528(12) . ?
C37 C39 1.506(12) . ?
C37 C40 1.515(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C41 1.243(6) . ?
O18 C41 1.248(6) . ?
C41 C42 1.525(7) . ?
C42 C43 1.515(8) . ?
C42 C44 1.521(7) . ?
C42 C45 1.517(7) . ?
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 1.253(5) . ?
O20 C46 1.268(5) . ?
C46 C47 1.534(6) . ?
C47 C48 1.529(7) . ?
C47 C49 1.519(7) . ?
C47 C50 1.527(8) . ?
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 1.274(6) . ?
O22 C51 1.240(6) . ?
C51 C52 1.531(6) . ?
C52 C53 1.515(9) . ?
C52 C54 1.512(8) . ?
C52 C55 1.522(8) . ?
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 1.248(5) . ?
O24 C56 1.253(6) . ?
C56 C57 1.538(6) . ?
C57 C58 1.536(7) . ?
C57 C59 1.509(7) . ?
C57 C60 1.521(7) . ?
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 1.261(6) . ?
O26 C61 1.265(6) . ?
C61 C62 1.527(7) . ?
C62 C63 1.506(9) . ?
C62 C64 1.480(9) . ?
C62 C65 1.528(9) . ?
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 1.259(6) . ?
O28 C66 1.253(6) . ?
C66 C67 1.529(7) . ?
C67 C68 1.526(7) . ?
C67 C69 1.515(8) . ?
C67 C70 1.537(7) . ?
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 1.256(6) . ?
O30 C71 1.250(6) . ?
C71 C72 1.521(7) . ?
C72 C73 1.506(8) . ?
C72 C74 1.541(8) . ?
C72 C75 1.529(9) . ?
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 1.267(6) . ?
O32 C76 1.254(6) . ?
C76 C77 1.518(7) . ?
C77 C78 1.539(8) . ?
C77 C79 1.526(7) . ?
C77 C80 1.525(8) . ?
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 . ?
O33 C85 1.341(7) . ?
O33 C86 1.411(6) . ?
O34 C85 1.189(7) . ?
O35 C99 1.428(6) . ?
O35 C102 1.339(7) . ?
O36 C102 1.210(8) . ?
N01H C81 1.313(7) . ?
N01H C82 1.342(6) . ?
N01P H01A 0.9100 . ?
N01P H01B 0.9100 . ?
N01P C93 1.494(6) . ?
N01P C94 1.485(6) . ?
N01Q C81 1.329(7) . ?
N01Q C84 1.341(6) . ?
N01Z C104 1.336(7) . ?
N01Z C106 1.330(7) . ?
N017 C105 1.332(6) . ?
N017 C106 1.331(7) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.379(7) . ?
C83 C84 1.368(8) . ?
C83 C85 1.488(7) . ?
C84 H84 0.9500 . ?
C86 C87 1.344(8) . ?
C86 C91 1.368(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.408(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(9) . ?
C89 C90 1.374(9) . ?
C89 C92 1.505(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.390(8) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.501(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.524(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.506(7) . ?
C96 C97 1.380(8) . ?
C96 C101 1.384(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.396(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.380(9) . ?
C99 C100 1.340(9) . ?
C100 H100 0.9500 . ?
C100 C101 1.383(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.489(8) . ?
C103 C104 1.398(8) . ?
C103 C105 1.370(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
O37 C107 1.254(7) . ?
O38 C107 1.248(7) . ?
C107 C108 1.562(8) . ?
C108 C109 1.517(9) . ?
C108 C110 1.516(10) . ?
C108 C111 1.511(9) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
O39 C112 1.259(6) . ?
O40 C112 1.264(7) . ?
C112 C113 1.536(11) . ?
C112 C171 1.521(12) . ?
C113 C114 1.537(12) . ?
C113 C115 1.540(12) . ?
C113 C116 1.532(12) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
O41 C117 1.248(6) . ?
O42 C117 1.269(6) . ?
C117 C118 1.540(6) . ?
C118 C119 1.508(7) . ?
C118 C120 1.513(7) . ?
C118 C121 1.526(7) . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
O43 C122 1.253(6) . ?
O44 C122 1.252(6) . ?
C122 C123 1.529(7) . ?
C123 C124 1.506(8) . ?
C123 C125 1.526(7) . ?
C123 C126 1.534(8) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
O45 C127 1.266(6) . ?
O46 C127 1.242(6) . ?
C127 C128 1.535(7) . ?
C128 C129 1.521(7) . ?
C128 C130 1.527(8) . ?
C128 C131 1.512(7) . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
O47 C132 1.259(6) . ?
O48 C132 1.260(6) . ?
C132 C133 1.525(7) . ?
C133 C134 1.514(10) . ?
C133 C135 1.523(10) . ?
C133 C136 1.509(9) . ?
C133 C181 1.492(12) . ?
C133 C1E 1.535(13) . ?
C133 C1F 1.523(12) . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C135 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C136 H13U 0.9800 . ?
O49 C137 1.267(7) . ?
O50 C137 1.274(6) . ?
C137 C138 1.511(8) . ?
C138 C139 1.552(9) . ?
C138 C140 1.492(8) . ?
C138 C141 1.519(8) . ?
C139 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C139 H13X 0.9800 . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
C141 H14J 0.9800 . ?
C141 H14K 0.9800 . ?
C141 H14L 0.9800 . ?
O51 C142 1.256(6) . ?
O52 C142 1.252(6) . ?
C142 C143 1.531(7) . ?
C143 C144 1.531(9) . ?
C143 C145 1.496(8) . ?
C143 C146 1.524(8) . ?
C144 H14M 0.9800 . ?
C144 H14N 0.9800 . ?
C144 H14O 0.9800 . ?
C145 H14P 0.9800 . ?
C145 H14Q 0.9800 . ?
C145 H14R 0.9800 . ?
C146 H14S 0.9800 . ?
C146 H14T 0.9800 . ?
C146 H14U 0.9800 . ?
O53 C148 1.239(9) . ?
C147 H14V 0.9800 . ?
C147 H14W 0.9800 . ?
C147 H14X 0.9800 . ?
C147 C148 1.477(10) . ?
C148 C149 1.515(11) . ?
C149 H14Y 0.9800 . ?
C149 H 0.9800 . ?
C149 HA 0.9800 . ?
O54 C151 1.261(12) . ?
C150 H15G 0.9800 . ?
C150 H15H 0.9800 . ?
C150 H15I 0.9800 . ?
C150 C151 1.456(12) . ?
C151 C152 1.525(13) . ?
C152 H15J 0.9800 . ?
C152 H15K 0.9800 . ?
C152 H15L 0.9800 . ?
O55 C154 1.250(11) . ?
C153 H15M 0.9800 . ?
C153 H15N 0.9800 . ?
C153 H15O 0.9800 . ?
C153 C154 1.488(13) . ?
C154 C155 1.453(13) . ?
C155 H15P 0.9800 . ?
C155 H15Q 0.9800 . ?
C155 H15R 0.9800 . ?
O56 C157 1.270(11) . ?
C156 H15S 0.9800 . ?
C156 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C156 C157 1.504(14) . ?
C157 C158 1.527(13) . ?
C158 H15V 0.9800 . ?
C158 H15W 0.9800 . ?
C158 H15X 0.9800 . ?
O57 C160 1.241(12) . ?
C159 H15Y 0.9800 . ?
C159 HB 0.9800 . ?
C159 HC 0.9800 . ?
C159 C160 1.514(13) . ?
C160 C161 1.537(13) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
O58 C163 1.295(12) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 C163 1.479(14) . ?
C163 C164 1.523(13) . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
O59 C166 1.228(10) . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C165 C166 1.489(12) . ?
C166 C167 1.462(12) . ?
C167 H16M 0.9800 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
O60 C169 1.269(13) . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C168 H16R 0.9800 . ?
C168 C169 1.461(13) . ?
C169 C170 1.495(13) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
O61 H61A 0.8504 . ?
O61 H61B 0.8497 . ?
O62 H62A 0.8498 . ?
O62 H62B 0.8492 . ?
O5A C11A 1.274(10) . ?
O5A Cr2A 1.915(7) . ?
C11A C12A 1.542(10) . ?
C12A C14A 1.529(12) . ?
C12A C13A 1.522(11) . ?
C12A C15A 1.519(12) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
Cr2A O7A 1.927(7) . ?
Cr2A O2A 1.984(7) . ?
Cr2A O4A 1.980(8) . ?
O7A C16A 1.276(8) . ?
C16A C17A 1.543(9) . ?
C17A C19A 1.528(10) . ?
C17A C18A 1.515(10) . ?
C17A C20A 1.527(10) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
O2A C1A 1.260(8) . ?
C1A C2A 1.523(9) . ?
C2A C3A 1.519(10) . ?
C2A C4A 1.531(10) . ?
C2A C5A 1.525(11) . ?
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 . ?
O4A C6A 1.258(9) . ?
C6A C7A 1.527(9) . ?
C7A C8A 1.510(10) . ?
C7A C9A 1.531(10) . ?
C7A C10A 1.519(10) . ?
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 . ?
C27A C28A 1.513(12) . ?
C27A C29A 1.524(12) . ?
C27A C30A 1.501(12) . ?
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 . ?
C37A C38A 1.536(12) . ?
C37A C39A 1.533(12) . ?
C37A C40A 1.511(12) . ?
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 . ?
C32A C33A 1.519(12) . ?
C32A C34A 1.526(12) . ?
C32A C35A 1.519(12) . ?
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 . ?
C171 C1B 1.506(12) . ?
C171 C1C 1.519(12) . ?
C171 C1D 1.509(12) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
O64 C172 1.265(15) . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C173 C172 1.476(16) . ?
C172 C174 1.506(16) . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
O63 C175 1.272(15) . ?
C177 H17J 0.9800 . ?
C177 H17K 0.9800 . ?
C177 H17L 0.9800 . ?
C177 C175 1.484(16) . ?
C175 C176 1.526(16) . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
O65 HD 0.88(4) 4_666 ?
O65 H65 0.8502 . ?
O173 C179 1.292(13) . ?
C178 H17P 0.9800 . ?
C178 H17Q 0.9800 . ?
C178 H17R 0.9800 . ?
C178 C179 1.430(14) . ?
C179 C180 1.526(15) . ?
C180 H18J 0.9800 . ?
C180 H18K 0.9800 . ?
C180 H18L 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 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
N017 Cu3 Cu2 170.13(12) 4_676 . ?
O42 Cu3 Cu2 84.86(11) . . ?
O42 Cu3 N017 99.36(15) . 4_676 ?
O42 Cu3 O44 88.26(17) . . ?
O42 Cu3 O46 169.92(16) . . ?
O44 Cu3 Cu2 83.82(12) . . ?
O44 Cu3 N017 87.37(16) . 4_676 ?
O46 Cu3 Cu2 85.26(11) . . ?
O46 Cu3 N017 90.10(15) . 4_676 ?
O46 Cu3 O44 88.72(18) . . ?
O48 Cu3 Cu2 85.92(12) . . ?
O48 Cu3 N017 102.71(16) . 4_676 ?
O48 Cu3 O42 92.57(18) . . ?
O48 Cu3 O44 169.59(16) . . ?
O48 Cu3 O46 88.69(18) . . ?
N01Q Cu1 Cu1 175.13(12) . 3_766 ?
O37 Cu1 Cu1 86.42(12) . 3_766 ?
O37 Cu1 N01Q 96.68(16) . . ?
O37 Cu1 O38 169.86(16) . 3_766 ?
O37 Cu1 O40 87.5(2) . 3_766 ?
O38 Cu1 Cu1 83.45(11) 3_766 3_766 ?
O38 Cu1 N01Q 93.45(16) 3_766 . ?
O39 Cu1 Cu1 84.51(13) . 3_766 ?
O39 Cu1 N01Q 91.62(18) . . ?
O39 Cu1 O37 91.9(2) . . ?
O39 Cu1 O38 87.56(19) . 3_766 ?
O39 Cu1 O40 169.90(17) . 3_766 ?
O40 Cu1 Cu1 85.38(13) 3_766 3_766 ?
O40 Cu1 N01Q 98.47(18) 3_766 . ?
O40 Cu1 O38 91.30(19) 3_766 3_766 ?
N01H Cu2 Cu3 178.59(12) . . ?
O41 Cu2 Cu3 85.29(11) . . ?
O41 Cu2 N01H 95.18(15) . . ?
O41 Cu2 O43 87.99(19) . . ?
O41 Cu2 O45 169.87(15) . . ?
O41 Cu2 O47 91.87(18) . . ?
O43 Cu2 Cu3 85.93(12) . . ?
O43 Cu2 N01H 95.41(17) . . ?
O43 Cu2 O45 89.50(18) . . ?
O43 Cu2 O47 170.05(17) . . ?
O45 Cu2 Cu3 84.75(11) . . ?
O45 Cu2 N01H 94.83(15) . . ?
O45 Cu2 O47 88.91(18) . . ?
O47 Cu2 Cu3 84.15(11) . . ?
O47 Cu2 N01H 94.50(16) . . ?
N01Z Cu4 Cu4 170.72(15) . 3_565 ?
O49 Cu4 Cu4 81.90(13) . 3_565 ?
O49 Cu4 N01Z 88.83(18) . . ?
O49 Cu4 O50 170.68(17) . 3_565 ?
O50 Cu4 Cu4 88.79(12) 3_565 3_565 ?
O50 Cu4 N01Z 100.48(18) 3_565 . ?
O51 Cu4 Cu4 85.63(12) . 3_565 ?
O51 Cu4 N01Z 94.43(16) . . ?
O51 Cu4 O49 90.5(2) . . ?
O51 Cu4 O50 89.3(2) . 3_565 ?
O51 Cu4 O52 170.19(15) . 3_565 ?
O52 Cu4 Cu4 84.57(11) 3_565 3_565 ?
O52 Cu4 N01Z 95.31(16) 3_565 . ?
O52 Cu4 O49 88.5(2) 3_565 . ?
O52 Cu4 O50 90.09(19) 3_565 3_565 ?
F1 Cr1 O1 93.66(14) . . ?
F1 Cr1 O3 91.86(15) . . ?
F1 Cr1 O30 179.43(15) . . ?
F1 Cr1 O32 89.29(14) . . ?
F8 Cr1 F1 89.28(12) . . ?
F8 Cr1 O1 177.01(15) . . ?
F8 Cr1 O3 88.57(15) . . ?
F8 Cr1 O30 91.18(14) . . ?
F8 Cr1 O32 91.60(14) . . ?
O1 Cr1 O3 91.82(18) . . ?
O1 Cr1 O30 85.88(16) . . ?
O1 Cr1 O32 87.95(16) . . ?
O3 Cr1 O32 178.85(18) . . ?
O30 Cr1 O3 87.83(17) . . ?
O30 Cr1 O32 91.03(17) . . ?
F2 Cr2 F1 86.2(4) . . ?
F2 Cr2 O2 174.6(8) . . ?
F2 Cr2 O4 88.4(8) . . ?
F2 Cr2 O5 91.6(7) . . ?
F2 Cr2 O7 84.8(7) . . ?
O2 Cr2 F1 95.7(7) . . ?
O2 Cr2 O4 96.5(10) . . ?
O2 Cr2 O5 86.6(8) . . ?
O2 Cr2 O7 90.0(9) . . ?
O4 Cr2 F1 95.4(8) . . ?
O4 Cr2 O5 84.4(9) . . ?
O4 Cr2 O7 170.3(10) . . ?
O5 Cr2 F1 177.7(8) . . ?
O5 Cr2 O7 88.8(9) . . ?
O7 Cr2 F1 91.1(7) . . ?
F3 Cr3 F2 86.99(13) . . ?
F3 Cr3 O6 179.07(16) . . ?
F3 Cr3 O8 90.78(17) . . ?
F3 Cr3 O9 91.51(17) . . ?
F3 Cr3 O11 92.35(15) . . ?
O6 Cr3 F2 93.74(16) . . ?
O6 Cr3 O8 89.8(2) . . ?
O6 Cr3 O11 87.1(2) . . ?
O8 Cr3 F2 90.29(15) . . ?
O9 Cr3 F2 178.09(19) . . ?
O9 Cr3 O6 87.77(19) . . ?
O9 Cr3 O8 88.56(19) . . ?
O9 Cr3 O11 90.7(2) . . ?
O11 Cr3 F2 90.50(16) . . ?
O11 Cr3 O8 176.8(2) . . ?
F3 Cr4 F4 84.91(12) . . ?
F3 Cr4 O10 94.03(15) . . ?
F3 Cr4 O12 92.05(16) . . ?
F3 Cr4 O13 176.16(17) . . ?
F4 Cr4 O13 91.33(15) . . ?
O10 Cr4 F4 178.61(17) . . ?
O10 Cr4 O12 89.23(19) . . ?
O10 Cr4 O13 89.72(18) . . ?
O12 Cr4 F4 89.92(15) . . ?
O12 Cr4 O13 87.1(2) . . ?
O15 Cr4 F3 90.69(17) . . ?
O15 Cr4 F4 91.70(15) . . ?
O15 Cr4 O10 89.20(19) . . ?
O15 Cr4 O12 176.9(2) . . ?
O15 Cr4 O13 90.2(2) . . ?
F4 Cr5 F5 89.21(12) . . ?
F4 Cr5 O14 92.44(15) . . ?
F4 Cr5 O16 92.30(15) . . ?
F4 Cr5 O17 177.85(14) . . ?
F4 Cr5 O19 90.82(14) . . ?
F5 Cr5 O16 88.87(14) . . ?
F5 Cr5 O17 92.86(13) . . ?
F5 Cr5 O19 90.61(13) . . ?
O14 Cr5 F5 177.82(14) . . ?
O14 Cr5 O16 92.50(18) . . ?
O14 Cr5 O17 85.48(16) . . ?
O14 Cr5 O19 87.93(16) . . ?
O16 Cr5 O19 176.83(16) . . ?
O17 Cr5 O16 88.35(17) . . ?
O17 Cr5 O19 88.55(16) . . ?
F5 Cr6 F6 89.03(12) . . ?
F5 Cr6 O18 92.50(15) . . ?
F5 Cr6 O20 91.76(13) . . ?
F5 Cr6 O21 178.57(15) . . ?
F5 Cr6 O23 90.47(13) . . ?
F6 Cr6 O18 178.05(14) . . ?
F6 Cr6 O20 90.74(15) . . ?
F6 Cr6 O21 92.18(15) . . ?
F6 Cr6 O23 91.06(13) . . ?
O18 Cr6 O23 87.72(16) . . ?
O20 Cr6 O18 90.42(17) . . ?
O20 Cr6 O21 87.47(16) . . ?
O20 Cr6 O23 177.17(17) . . ?
O21 Cr6 O18 86.30(17) . . ?
O21 Cr6 O23 90.27(16) . . ?
F6 Cr7 O22 92.15(15) . . ?
F6 Cr7 O24 91.84(14) . . ?
F6 Cr7 O25 179.41(16) . . ?
F6 Cr7 O27 89.95(15) . . ?
F7 Cr7 F6 89.56(12) . . ?
F7 Cr7 O22 178.06(16) . . ?
F7 Cr7 O24 90.56(15) . . ?
F7 Cr7 O25 90.65(15) . . ?
F7 Cr7 O27 92.08(14) . . ?
O22 Cr7 O25 87.64(18) . . ?
O24 Cr7 O22 90.30(18) . . ?
O24 Cr7 O25 87.61(17) . . ?
O27 Cr7 O22 87.01(17) . . ?
O27 Cr7 O24 176.83(17) . . ?
O27 Cr7 O25 90.59(18) . . ?
F7 Cr8 O26 93.04(15) . . ?
F7 Cr8 O28 91.31(14) . . ?
F7 Cr8 O29 178.75(17) . . ?
F7 Cr8 O31 90.26(16) . . ?
F8 Cr8 F7 88.38(12) . . ?
F8 Cr8 O26 178.58(17) . . ?
F8 Cr8 O28 89.81(14) . . ?
F8 Cr8 O29 91.58(15) . . ?
F8 Cr8 O31 92.65(14) . . ?
O26 Cr8 O28 90.11(17) . . ?
O26 Cr8 O29 87.01(18) . . ?
O28 Cr8 O29 87.44(18) . . ?
O31 Cr8 O26 87.40(17) . . ?
O31 Cr8 O28 177.12(18) . . ?
O31 Cr8 O29 91.0(2) . . ?
Cr1 F1 Cr2 115.2(3) . . ?
Cr1 F1 Cr2A 123.03(19) . . ?
Cr2 F2 Cr3 126.1(4) . . ?
Cr2A F2 Cr3 119.83(18) . . ?
Cr3 F3 Cr4 121.43(14) . . ?
Cr5 F4 Cr4 121.74(15) . . ?
Cr6 F5 Cr5 122.95(14) . . ?
Cr7 F6 Cr6 123.83(14) . . ?
Cr7 F7 Cr8 123.21(14) . . ?
Cr8 F8 Cr1 124.00(15) . . ?
C1 O1 Cr1 135.5(9) . . ?
C1A O1 Cr1 137.2(5) . . ?
C1 O2 Cr2 131.9(14) . . ?
O1 C1 O2 122.8(16) . . ?
O1 C1 C2 113.1(13) . . ?
O2 C1 C2 120.4(15) . . ?
C3 C2 C1 107.8(16) . . ?
C3 C2 C5 108.5(15) . . ?
C4 C2 C1 108.7(14) . . ?
C4 C2 C3 111.8(16) . . ?
C4 C2 C5 111.5(16) . . ?
C5 C2 C1 108.3(14) . . ?
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 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O3 Cr1 142.7(11) . . ?
C6A O3 Cr1 126.6(5) . . ?
C6 O4 Cr2 134.0(17) . . ?
O3 C6 C7 122.5(16) . . ?
O4 C6 O3 117.5(16) . . ?
O4 C6 C7 119.7(15) . . ?
C6 C7 C8 107.9(16) . . ?
C6 C7 C9 109.0(17) . . ?
C6 C7 C10 108.9(16) . . ?
C8 C7 C9 107.8(17) . . ?
C8 C7 C10 111.7(17) . . ?
C9 C7 C10 111.4(17) . . ?
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 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O5 Cr2 131.7(17) . . ?
C11 O6 Cr3 136.5(9) . . ?
C11A O6 Cr3 133.1(5) . . ?
O5 C11 C12 115.7(14) . . ?
O6 C11 O5 123.0(16) . . ?
O6 C11 C12 119.9(15) . . ?
C13 C12 C11 106.5(15) . . ?
C14 C12 C11 108.8(15) . . ?
C14 C12 C13 111.8(18) . . ?
C14 C12 C15 110.8(17) . . ?
C15 C12 C11 106.8(17) . . ?
C15 C12 C13 111.9(17) . . ?
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 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 Cr2 139.7(17) . . ?
C16 O8 Cr3 125.1(11) . . ?
C16A O8 Cr3 139.0(5) . . ?
O7 C16 O8 128.6(18) . . ?
O7 C16 C17 121.4(16) . . ?
O8 C16 C17 109.9(15) . . ?
C18 C17 C16 109.6(16) . . ?
C18 C17 C19 111.0(17) . . ?
C18 C17 C20 111.5(17) . . ?
C19 C17 C16 106.1(16) . . ?
C20 C17 C16 107.6(15) . . ?
C20 C17 C19 110.8(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O9 Cr3 131.7(4) . . ?
C21 O10 Cr4 134.1(4) . . ?
O9 C21 O10 125.6(5) . . ?
O9 C21 C22 116.9(5) . . ?
O10 C21 C22 117.4(5) . . ?
C21 C22 C23 105.8(5) . . ?
C24 C22 C21 109.8(5) . . ?
C24 C22 C23 109.0(5) . . ?
C25 C22 C21 109.7(5) . . ?
C25 C22 C23 111.2(5) . . ?
C25 C22 C24 111.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O11 Cr3 137.7(4) . . ?
C26 O12 Cr4 128.6(4) . . ?
O11 C26 O12 125.1(5) . . ?
O11 C26 C27 123.1(8) . . ?
O11 C26 C27A 114.7(7) . . ?
O12 C26 C27 111.7(8) . . ?
O12 C26 C27A 120.0(7) . . ?
C28 C27 C26 112.9(11) . . ?
C28 C27 C29 109.4(14) . . ?
C29 C27 C26 108.0(11) . . ?
C30 C27 C26 106.3(10) . . ?
C30 C27 C28 109.2(13) . . ?
C30 C27 C29 111.0(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O13 Cr4 128.9(4) . . ?
C31 O14 Cr5 138.1(4) . . ?
O13 C31 C32 116.2(9) . . ?
O13 C31 C32A 116.7(8) . . ?
O14 C31 O13 126.3(5) . . ?
O14 C31 C32 117.2(9) . . ?
O14 C31 C32A 116.2(8) . . ?
C33 C32 C31 107.6(16) . . ?
C33 C32 C34 110.1(16) . . ?
C34 C32 C31 108.7(15) . . ?
C35 C32 C31 109.4(14) . . ?
C35 C32 C33 112.7(16) . . ?
C35 C32 C34 108.4(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 Cr4 137.6(4) . . ?
C36 O16 Cr5 130.6(4) . . ?
O15 C36 C37 114.6(6) . . ?
O15 C36 C37A 120.5(7) . . ?
O16 C36 O15 124.5(5) . . ?
O16 C36 C37 120.6(6) . . ?
O16 C36 C37A 113.4(7) . . ?
C36 C37 C38 106.1(12) . . ?
C39 C37 C36 107.9(9) . . ?
C39 C37 C38 112.6(12) . . ?
C39 C37 C40 111.9(11) . . ?
C40 C37 C36 108.6(9) . . ?
C40 C37 C38 109.5(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 Cr5 135.9(3) . . ?
C41 O18 Cr6 130.7(3) . . ?
O17 C41 O18 125.4(5) . . ?
O17 C41 C42 118.1(5) . . ?
O18 C41 C42 116.5(4) . . ?
C43 C42 C41 110.0(5) . . ?
C43 C42 C44 110.1(6) . . ?
C43 C42 C45 111.4(6) . . ?
C44 C42 C41 108.4(5) . . ?
C45 C42 C41 106.5(5) . . ?
C45 C42 C44 110.4(5) . . ?
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 Cr5 128.3(3) . . ?
C46 O20 Cr6 137.2(3) . . ?
O19 C46 O20 125.2(4) . . ?
O19 C46 C47 119.1(4) . . ?
O20 C46 C47 115.6(4) . . ?
C48 C47 C46 110.9(4) . . ?
C49 C47 C46 109.5(4) . . ?
C49 C47 C48 110.0(5) . . ?
C49 C47 C50 111.2(6) . . ?
C50 C47 C46 105.4(4) . . ?
C50 C47 C48 109.7(5) . . ?
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 Cr6 134.5(4) . . ?
C51 O22 Cr7 132.6(3) . . ?
O21 C51 C52 117.1(5) . . ?
O22 C51 O21 126.0(5) . . ?
O22 C51 C52 116.8(5) . . ?
C53 C52 C51 106.9(5) . . ?
C53 C52 C55 112.7(8) . . ?
C54 C52 C51 111.8(5) . . ?
C54 C52 C53 108.9(7) . . ?
C54 C52 C55 109.9(7) . . ?
C55 C52 C51 106.5(5) . . ?
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 Cr6 132.0(3) . . ?
C56 O24 Cr7 136.4(3) . . ?
O23 C56 O24 125.1(4) . . ?
O23 C56 C57 119.1(4) . . ?
O24 C56 C57 115.7(4) . . ?
C58 C57 C56 106.2(4) . . ?
C59 C57 C56 110.5(4) . . ?
C59 C57 C58 110.1(5) . . ?
C59 C57 C60 111.3(5) . . ?
C60 C57 C56 108.2(4) . . ?
C60 C57 C58 110.5(5) . . ?
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 Cr7 131.6(4) . . ?
C61 O26 Cr8 133.5(4) . . ?
O25 C61 O26 125.2(5) . . ?
O25 C61 C62 117.8(5) . . ?
O26 C61 C62 116.8(5) . . ?
C63 C62 C61 107.1(6) . . ?
C63 C62 C65 106.9(7) . . ?
C64 C62 C61 106.7(6) . . ?
C64 C62 C63 115.7(9) . . ?
C64 C62 C65 109.2(8) . . ?
C65 C62 C61 111.3(6) . . ?
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 Cr7 137.0(3) . . ?
C66 O28 Cr8 129.3(4) . . ?
O27 C66 C67 115.8(4) . . ?
O28 C66 O27 125.3(5) . . ?
O28 C66 C67 118.9(5) . . ?
C66 C67 C70 105.9(4) . . ?
C68 C67 C66 109.8(5) . . ?
C68 C67 C70 110.7(5) . . ?
C69 C67 C66 107.7(5) . . ?
C69 C67 C68 112.0(5) . . ?
C69 C67 C70 110.4(5) . . ?
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 Cr8 132.0(4) . . ?
C71 O30 Cr1 137.5(4) . . ?
O29 C71 C72 119.0(5) . . ?
O30 C71 O29 124.2(5) . . ?
O30 C71 C72 116.7(5) . . ?
C71 C72 C74 105.7(5) . . ?
C71 C72 C75 107.9(5) . . ?
C73 C72 C71 110.9(5) . . ?
C73 C72 C74 110.8(7) . . ?
C73 C72 C75 112.5(7) . . ?
C75 C72 C74 108.8(6) . . ?
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 Cr8 136.6(4) . . ?
C76 O32 Cr1 131.8(3) . . ?
O31 C76 C77 116.8(5) . . ?
O32 C76 O31 124.7(5) . . ?
O32 C76 C77 118.5(5) . . ?
C76 C77 C78 106.4(5) . . ?
C76 C77 C79 110.9(5) . . ?
C76 C77 C80 108.5(5) . . ?
C79 C77 C78 110.7(5) . . ?
C80 C77 C78 109.3(6) . . ?
C80 C77 C79 110.9(5) . . ?
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 . . ?
C85 O33 C86 118.8(4) . . ?
C102 O35 C99 118.2(4) . . ?
C81 N01H Cu2 124.2(3) . . ?
C81 N01H C82 117.1(4) . . ?
C82 N01H Cu2 118.4(3) . . ?
H01A N01P H01B 107.1 . . ?
C93 N01P H01A 107.8 . . ?
C93 N01P H01B 107.8 . . ?
C94 N01P H01A 107.8 . . ?
C94 N01P H01B 107.8 . . ?
C94 N01P C93 118.2(4) . . ?
C81 N01Q Cu1 124.9(3) . . ?
C81 N01Q C84 115.8(5) . . ?
C84 N01Q Cu1 119.2(4) . . ?
C104 N01Z Cu4 118.2(4) . . ?
C106 N01Z Cu4 124.3(3) . . ?
C106 N01Z C104 117.5(5) . . ?
C105 N017 Cu3 117.6(3) . 4_575 ?
C106 N017 Cu3 121.8(3) . 4_575 ?
C106 N017 C105 117.4(4) . . ?
N01H C81 N01Q 126.8(5) . . ?
N01H C81 H81 116.6 . . ?
N01Q C81 H81 116.6 . . ?
N01H C82 H82 119.7 . . ?
N01H C82 C83 120.5(5) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 C85 122.4(5) . . ?
C84 C83 C82 118.0(5) . . ?
C84 C83 C85 119.5(5) . . ?
N01Q C84 C83 121.8(5) . . ?
N01Q C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
O33 C85 C83 110.5(5) . . ?
O34 C85 O33 125.3(5) . . ?
O34 C85 C83 124.2(5) . . ?
C87 C86 O33 117.8(5) . . ?
C87 C86 C91 122.7(5) . . ?
C91 C86 O33 119.2(5) . . ?
C86 C87 H87 120.7 . . ?
C86 C87 C88 118.7(6) . . ?
C88 C87 H87 120.7 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.6(6) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 C92 120.7(6) . . ?
C90 C89 C88 118.4(5) . . ?
C90 C89 C92 120.9(6) . . ?
C89 C90 H90 119.2 . . ?
C89 C90 C91 121.7(6) . . ?
C91 C90 H90 119.2 . . ?
C86 C91 C90 117.9(6) . . ?
C86 C91 H91 121.0 . . ?
C90 C91 H91 121.0 . . ?
C89 C92 H92A 108.4 . . ?
C89 C92 H92B 108.4 . . ?
H92A C92 H92B 107.5 . . ?
C93 C92 C89 115.4(5) . . ?
C93 C92 H92A 108.4 . . ?
C93 C92 H92B 108.4 . . ?
N01P C93 C92 107.8(4) . . ?
N01P C93 H93A 110.2 . . ?
N01P C93 H93B 110.2 . . ?
C92 C93 H93A 110.2 . . ?
C92 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
N01P C94 H94A 110.2 . . ?
N01P C94 H94B 110.2 . . ?
N01P C94 C95 107.4(4) . . ?
H94A C94 H94B 108.5 . . ?
C95 C94 H94A 110.2 . . ?
C95 C94 H94B 110.2 . . ?
C94 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 C94 112.5(4) . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C97 C96 C95 120.7(5) . . ?
C97 C96 C101 118.0(5) . . ?
C101 C96 C95 121.3(5) . . ?
C96 C97 H97 118.9 . . ?
C96 C97 C98 122.2(6) . . ?
C98 C97 H97 118.9 . . ?
C97 C98 H98 121.8 . . ?
C99 C98 C97 116.3(6) . . ?
C99 C98 H98 121.8 . . ?
C98 C99 O35 120.5(6) . . ?
C100 C99 O35 115.7(6) . . ?
C100 C99 C98 123.5(5) . . ?
C99 C100 H100 120.4 . . ?
C99 C100 C101 119.1(6) . . ?
C101 C100 H100 120.4 . . ?
C96 C101 H101 119.6 . . ?
C100 C101 C96 120.8(6) . . ?
C100 C101 H101 119.6 . . ?
O35 C102 C103 109.5(5) . . ?
O36 C102 O35 126.4(5) . . ?
O36 C102 C103 124.0(6) . . ?
C104 C103 C102 118.1(5) . . ?
C105 C103 C102 124.5(5) . . ?
C105 C103 C104 117.3(5) . . ?
N01Z C104 C103 120.8(5) . . ?
N01Z C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
N017 C105 C103 121.8(5) . . ?
N017 C105 H105 119.1 . . ?
C103 C105 H105 119.1 . . ?
N01Z C106 N017 125.2(5) . . ?
N01Z C106 H106 117.4 . . ?
N017 C106 H106 117.4 . . ?
C107 O37 Cu1 120.9(4) . . ?
C107 O38 Cu1 123.6(3) . 3_766 ?
O37 C107 C108 116.4(5) . . ?
O38 C107 O37 125.5(5) . . ?
O38 C107 C108 118.1(5) . . ?
C109 C108 C107 107.7(5) . . ?
C109 C108 C110 110.5(6) . . ?
C110 C108 C107 106.5(5) . . ?
C111 C108 C107 109.7(5) . . ?
C111 C108 C109 111.3(6) . . ?
C111 C108 C110 111.0(5) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 O39 Cu1 123.8(4) . . ?
C112 O40 Cu1 121.9(4) . 3_766 ?
O39 C112 O40 123.9(5) . . ?
O39 C112 C113 119.1(7) . . ?
O39 C112 C171 116.8(7) . . ?
O40 C112 C113 116.9(7) . . ?
O40 C112 C171 119.2(7) . . ?
C112 C113 C114 107.2(10) . . ?
C112 C113 C115 113.2(10) . . ?
C114 C113 C115 106.4(12) . . ?
C116 C113 C112 113.9(10) . . ?
C116 C113 C114 107.6(11) . . ?
C116 C113 C115 108.1(11) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C113 C116 H11M 109.5 . . ?
C113 C116 H11N 109.5 . . ?
C113 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C117 O41 Cu2 122.0(3) . . ?
C117 O42 Cu3 122.0(3) . . ?
O41 C117 O42 125.0(4) . . ?
O41 C117 C118 118.2(5) . . ?
O42 C117 C118 116.8(4) . . ?
C119 C118 C117 110.9(4) . . ?
C119 C118 C120 110.3(5) . . ?
C119 C118 C121 110.6(5) . . ?
C120 C118 C117 110.0(5) . . ?
C120 C118 C121 109.4(5) . . ?
C121 C118 C117 105.5(5) . . ?
C118 C119 H11P 109.5 . . ?
C118 C119 H11Q 109.5 . . ?
C118 C119 H11R 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C122 O43 Cu2 121.9(4) . . ?
C122 O44 Cu3 123.4(4) . . ?
O43 C122 C123 118.6(5) . . ?
O44 C122 O43 124.4(5) . . ?
O44 C122 C123 116.9(5) . . ?
C122 C123 C126 106.5(5) . . ?
C124 C123 C122 109.7(5) . . ?
C124 C123 C125 109.9(5) . . ?
C124 C123 C126 110.1(6) . . ?
C125 C123 C122 111.2(5) . . ?
C125 C123 C126 109.4(6) . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C125 H12J 109.5 . . ?
C123 C125 H12K 109.5 . . ?
C123 C125 H12L 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C123 C126 H12M 109.5 . . ?
C123 C126 H12N 109.5 . . ?
C123 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C127 O45 Cu2 122.2(3) . . ?
C127 O46 Cu3 122.4(3) . . ?
O45 C127 C128 116.4(4) . . ?
O46 C127 O45 125.1(4) . . ?
O46 C127 C128 118.5(5) . . ?
C129 C128 C127 110.5(4) . . ?
C129 C128 C130 109.7(5) . . ?
C130 C128 C127 110.2(5) . . ?
C131 C128 C127 106.6(5) . . ?
C131 C128 C129 110.2(5) . . ?
C131 C128 C130 109.6(5) . . ?
C128 C129 H12P 109.5 . . ?
C128 C129 H12Q 109.5 . . ?
C128 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C128 C130 H13G 109.5 . . ?
C128 C130 H13H 109.5 . . ?
C128 C130 H13I 109.5 . . ?
H13G C130 H13H 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C128 C131 H13J 109.5 . . ?
C128 C131 H13K 109.5 . . ?
C128 C131 H13L 109.5 . . ?
H13J C131 H13K 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
C132 O47 Cu2 123.0(4) . . ?
C132 O48 Cu3 122.2(4) . . ?
O47 C132 O48 124.3(5) . . ?
O47 C132 C133 117.0(5) . . ?
O48 C132 C133 118.6(5) . . ?
C132 C133 C1E 109.4(11) . . ?
C134 C133 C132 108.4(7) . . ?
C134 C133 C135 109.4(9) . . ?
C135 C133 C132 109.7(6) . . ?
C136 C133 C132 107.2(6) . . ?
C136 C133 C134 113.9(9) . . ?
C136 C133 C135 108.3(8) . . ?
C181 C133 C132 107.7(10) . . ?
C181 C133 C1E 110.4(14) . . ?
C181 C133 C1F 109.3(14) . . ?
C1F C133 C132 111.9(10) . . ?
C1F C133 C1E 108.1(13) . . ?
C133 C134 H13M 109.5 . . ?
C133 C134 H13N 109.5 . . ?
C133 C134 H13O 109.5 . . ?
H13M C134 H13N 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
C133 C135 H13P 109.5 . . ?
C133 C135 H13Q 109.5 . . ?
C133 C135 H13R 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
H13P C135 H13R 109.5 . . ?
H13Q C135 H13R 109.5 . . ?
C133 C136 H13S 109.5 . . ?
C133 C136 H13T 109.5 . . ?
C133 C136 H13U 109.5 . . ?
H13S C136 H13T 109.5 . . ?
H13S C136 H13U 109.5 . . ?
H13T C136 H13U 109.5 . . ?
C137 O49 Cu4 127.1(4) . . ?
C137 O50 Cu4 118.5(4) . 3_565 ?
O49 C137 O50 123.6(5) . . ?
O49 C137 C138 116.6(5) . . ?
O50 C137 C138 119.7(5) . . ?
C137 C138 C139 105.9(6) . . ?
C137 C138 C141 111.5(6) . . ?
C140 C138 C137 111.6(6) . . ?
C140 C138 C139 106.6(8) . . ?
C140 C138 C141 111.9(7) . . ?
C141 C138 C139 108.9(7) . . ?
C138 C139 H13V 109.5 . . ?
C138 C139 H13W 109.5 . . ?
C138 C139 H13X 109.5 . . ?
H13V C139 H13W 109.5 . . ?
H13V C139 H13X 109.5 . . ?
H13W C139 H13X 109.5 . . ?
C138 C140 H14G 109.5 . . ?
C138 C140 H14H 109.5 . . ?
C138 C140 H14I 109.5 . . ?
H14G C140 H14H 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
C138 C141 H14J 109.5 . . ?
C138 C141 H14K 109.5 . . ?
C138 C141 H14L 109.5 . . ?
H14J C141 H14K 109.5 . . ?
H14J C141 H14L 109.5 . . ?
H14K C141 H14L 109.5 . . ?
C142 O51 Cu4 121.9(4) . . ?
C142 O52 Cu4 122.9(3) . 3_565 ?
O51 C142 C143 116.0(5) . . ?
O52 C142 O51 124.9(5) . . ?
O52 C142 C143 119.1(5) . . ?
C144 C143 C142 105.3(6) . . ?
C145 C143 C142 110.6(6) . . ?
C145 C143 C144 111.1(7) . . ?
C145 C143 C146 109.7(6) . . ?
C146 C143 C142 109.6(5) . . ?
C146 C143 C144 110.4(7) . . ?
C143 C144 H14M 109.5 . . ?
C143 C144 H14N 109.5 . . ?
C143 C144 H14O 109.5 . . ?
H14M C144 H14N 109.5 . . ?
H14M C144 H14O 109.5 . . ?
H14N C144 H14O 109.5 . . ?
C143 C145 H14P 109.5 . . ?
C143 C145 H14Q 109.5 . . ?
C143 C145 H14R 109.5 . . ?
H14P C145 H14Q 109.5 . . ?
H14P C145 H14R 109.5 . . ?
H14Q C145 H14R 109.5 . . ?
C143 C146 H14S 109.5 . . ?
C143 C146 H14T 109.5 . . ?
C143 C146 H14U 109.5 . . ?
H14S C146 H14T 109.5 . . ?
H14S C146 H14U 109.5 . . ?
H14T C146 H14U 109.5 . . ?
H14V C147 H14W 109.5 . . ?
H14V C147 H14X 109.5 . . ?
H14W C147 H14X 109.5 . . ?
C148 C147 H14V 109.5 . . ?
C148 C147 H14W 109.5 . . ?
C148 C147 H14X 109.5 . . ?
O53 C148 C147 122.8(10) . . ?
O53 C148 C149 121.3(10) . . ?
C147 C148 C149 115.8(8) . . ?
C148 C149 H14Y 109.5 . . ?
C148 C149 H 109.5 . . ?
C148 C149 HA 109.5 . . ?
H14Y C149 H 109.5 . . ?
H14Y C149 HA 109.5 . . ?
H C149 HA 109.5 . . ?
H15G C150 H15H 109.5 . . ?
H15G C150 H15I 109.5 . . ?
H15H C150 H15I 109.5 . . ?
C151 C150 H15G 109.5 . . ?
C151 C150 H15H 109.5 . . ?
C151 C150 H15I 109.5 . . ?
O54 C151 C150 115.3(13) . . ?
O54 C151 C152 124.1(13) . . ?
C150 C151 C152 120.6(13) . . ?
C151 C152 H15J 109.5 . . ?
C151 C152 H15K 109.5 . . ?
C151 C152 H15L 109.5 . . ?
H15J C152 H15K 109.5 . . ?
H15J C152 H15L 109.5 . . ?
H15K C152 H15L 109.5 . . ?
H15M C153 H15N 109.5 . . ?
H15M C153 H15O 109.5 . . ?
H15N C153 H15O 109.5 . . ?
C154 C153 H15M 109.5 . . ?
C154 C153 H15N 109.5 . . ?
C154 C153 H15O 109.5 . . ?
O55 C154 C153 118.1(14) . . ?
O55 C154 C155 117.4(11) . . ?
C155 C154 C153 124.2(14) . . ?
C154 C155 H15P 109.5 . . ?
C154 C155 H15Q 109.5 . . ?
C154 C155 H15R 109.5 . . ?
H15P C155 H15Q 109.5 . . ?
H15P C155 H15R 109.5 . . ?
H15Q C155 H15R 109.5 . . ?
H15S C156 H15T 109.5 . . ?
H15S C156 H15U 109.5 . . ?
H15T C156 H15U 109.5 . . ?
C157 C156 H15S 109.5 . . ?
C157 C156 H15T 109.5 . . ?
C157 C156 H15U 109.5 . . ?
O56 C157 C156 122.9(14) . . ?
O56 C157 C158 117.9(14) . . ?
C156 C157 C158 117.7(13) . . ?
C157 C158 H15V 109.5 . . ?
C157 C158 H15W 109.5 . . ?
C157 C158 H15X 109.5 . . ?
H15V C158 H15W 109.5 . . ?
H15V C158 H15X 109.5 . . ?
H15W C158 H15X 109.5 . . ?
H15Y C159 HB 109.5 . . ?
H15Y C159 HC 109.5 . . ?
HB C159 HC 109.5 . . ?
C160 C159 H15Y 109.5 . . ?
C160 C159 HB 109.5 . . ?
C160 C159 HC 109.5 . . ?
O57 C160 C159 120.2(15) . . ?
O57 C160 C161 119.6(14) . . ?
C159 C160 C161 120.0(14) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C163 C162 H16D 109.5 . . ?
C163 C162 H16E 109.5 . . ?
C163 C162 H16F 109.5 . . ?
O58 C163 C162 127.0(15) . . ?
O58 C163 C164 113.7(14) . . ?
C162 C163 C164 119.3(15) . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
H16J C165 H16K 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C166 C165 H16J 109.5 . . ?
C166 C165 H16K 109.5 . . ?
C166 C165 H16L 109.5 . . ?
O59 C166 C165 123.5(11) . . ?
O59 C166 C167 118.5(9) . . ?
C167 C166 C165 118.0(9) . . ?
C166 C167 H16M 109.5 . . ?
C166 C167 H16N 109.5 . . ?
C166 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
C169 C168 H16P 109.5 . . ?
C169 C168 H16Q 109.5 . . ?
C169 C168 H16R 109.5 . . ?
O60 C169 C168 123.4(14) . . ?
O60 C169 C170 116.9(12) . . ?
C168 C169 C170 119.5(12) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
H61A O61 H61B 104.5 . . ?
H62A O62 H62B 109.5 . . ?
C11A O5A Cr2A 133.9(6) . . ?
O6 C11A O5A 125.2(9) . . ?
O6 C11A C12A 116.8(8) . . ?
O5A C11A C12A 117.3(8) . . ?
C14A C12A C11A 108.6(9) . . ?
C13A C12A C11A 111.3(9) . . ?
C13A C12A C14A 110.5(12) . . ?
C15A C12A C11A 105.5(9) . . ?
C15A C12A C14A 110.6(11) . . ?
C15A C12A C13A 110.3(12) . . ?
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 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 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 . . ?
F1 Cr2A F2 86.66(19) . . ?
F1 Cr2A O2A 91.4(2) . . ?
F1 Cr2A O4A 89.2(3) . . ?
F2 Cr2A O2A 178.0(3) . . ?
F2 Cr2A O4A 88.9(3) . . ?
O5A Cr2A F1 175.8(3) . . ?
O5A Cr2A F2 95.7(3) . . ?
O5A Cr2A O7A 91.6(3) . . ?
O5A Cr2A O2A 86.3(3) . . ?
O5A Cr2A O4A 87.4(3) . . ?
O7A Cr2A F1 91.7(3) . . ?
O7A Cr2A F2 92.9(3) . . ?
O7A Cr2A O2A 87.5(3) . . ?
O7A Cr2A O4A 178.0(4) . . ?
O4A Cr2A O2A 90.6(3) . . ?
C16A O7A Cr2A 131.5(6) . . ?
O8 C16A O7A 123.3(8) . . ?
O8 C16A C17A 120.0(7) . . ?
O7A C16A C17A 116.6(7) . . ?
C19A C17A C16A 105.5(8) . . ?
C18A C17A C16A 112.4(8) . . ?
C18A C17A C19A 109.8(8) . . ?
C18A C17A C20A 110.1(9) . . ?
C20A C17A C16A 108.9(7) . . ?
C20A C17A C19A 110.0(8) . . ?
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 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 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 . . ?
C1A O2A Cr2A 129.8(6) . . ?
O1 C1A O2A 124.3(7) . . ?
O1 C1A C2A 119.9(7) . . ?
O2A C1A C2A 115.5(7) . . ?
C1A C2A C4A 108.6(8) . . ?
C1A C2A C5A 106.6(8) . . ?
C3A C2A C1A 109.5(8) . . ?
C3A C2A C4A 110.1(10) . . ?
C3A C2A C5A 112.0(9) . . ?
C5A C2A C4A 109.9(8) . . ?
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 O4A Cr2A 137.5(6) . . ?
O3 C6A C7A 118.2(8) . . ?
O4A C6A O3 126.6(8) . . ?
O4A C6A C7A 115.1(7) . . ?
C6A C7A C9A 106.7(8) . . ?
C8A C7A C6A 108.4(8) . . ?
C8A C7A C9A 108.7(9) . . ?
C8A C7A C10A 111.9(9) . . ?
C10A C7A C6A 110.8(8) . . ?
C10A C7A C9A 110.1(9) . . ?
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 . . ?
C28A C27A C26 106.1(9) . . ?
C28A C27A C29A 110.7(12) . . ?
C29A C27A C26 111.7(9) . . ?
C30A C27A C26 104.6(11) . . ?
C30A C27A C28A 111.6(12) . . ?
C30A C27A C29A 111.9(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 . . ?
C38A C37A C36 108.6(13) . . ?
C39A C37A C36 111.8(10) . . ?
C39A C37A C38A 108.3(12) . . ?
C40A C37A C36 109.0(11) . . ?
C40A C37A C38A 110.1(13) . . ?
C40A C37A C39A 109.1(12) . . ?
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 . . ?
C33A C32A C31 109.0(13) . . ?
C33A C32A C34A 110.9(14) . . ?
C33A C32A C35A 111.0(14) . . ?
C34A C32A C31 103.4(14) . . ?
C35A C32A C31 112.1(12) . . ?
C35A C32A C34A 110.2(13) . . ?
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 . . ?
C1B C171 C112 107.7(10) . . ?
C1B C171 C1C 111.4(11) . . ?
C1B C171 C1D 113.2(11) . . ?
C1C C171 C112 109.0(10) . . ?
C1D C171 C112 103.2(10) . . ?
C1D C171 C1C 111.8(12) . . ?
C171 C1B H1BA 109.5 . . ?
C171 C1B H1BB 109.5 . . ?
C171 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C171 C1C H1CA 109.5 . . ?
C171 C1C H1CB 109.5 . . ?
C171 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C171 C1D H1DA 109.5 . . ?
C171 C1D H1DB 109.5 . . ?
C171 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
H17D C173 H17E 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C172 C173 H17D 109.5 . . ?
C172 C173 H17E 109.5 . . ?
C172 C173 H17F 109.5 . . ?
O64 C172 C173 122(2) . . ?
O64 C172 C174 120(2) . . ?
C173 C172 C174 118(2) . . ?
C172 C174 H17G 109.5 . . ?
C172 C174 H17H 109.5 . . ?
C172 C174 H17I 109.5 . . ?
H17G C174 H17H 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
H17J C177 H17K 109.5 . . ?
H17J C177 H17L 109.5 . . ?
H17K C177 H17L 109.5 . . ?
C175 C177 H17J 109.5 . . ?
C175 C177 H17K 109.5 . . ?
C175 C177 H17L 109.5 . . ?
O63 C175 C177 131(2) . . ?
O63 C175 C176 115(2) . . ?
C177 C175 C176 111(2) . . ?
C175 C176 H17M 109.5 . . ?
C175 C176 H17N 109.5 . . ?
C175 C176 H17O 109.5 . . ?
H17M C176 H17N 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
H65 O65 HD 103.6 . 4_666 ?
H17P C178 H17Q 109.5 . . ?
H17P C178 H17R 109.5 . . ?
H17Q C178 H17R 109.5 . . ?
C179 C178 H17P 109.5 . . ?
C179 C178 H17Q 109.5 . . ?
C179 C178 H17R 109.5 . . ?
O173 C179 C178 124.3(15) . . ?
O173 C179 C180 118.6(17) . . ?
C178 C179 C180 117.0(16) . . ?
C179 C180 H18J 109.5 . . ?
C179 C180 H18K 109.5 . . ?
C179 C180 H18L 109.5 . . ?
H18J C180 H18K 109.5 . . ?
H18J C180 H18L 109.5 . . ?
H18K C180 H18L 109.5 . . ?
C133 C181 H18G 109.5 . . ?
C133 C181 H18H 109.5 . . ?
C133 C181 H18I 109.5 . . ?
H18G C181 H18H 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C133 C1E H1EA 109.5 . . ?
C133 C1E H1EB 109.5 . . ?
C133 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C133 C1F H1FA 109.5 . . ?
C133 C1F H1FB 109.5 . . ?
C133 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 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
Cu3 N017 C105 C103 -162.0(5) 4_575 . . . ?
Cu3 N017 C106 N01Z 161.1(5) 4_575 . . . ?
Cu3 O42 C117 O41 -5.2(8) . . . . ?
Cu3 O42 C117 C118 171.9(4) . . . . ?
Cu3 O44 C122 O43 1.7(8) . . . . ?
Cu3 O44 C122 C123 178.5(3) . . . . ?
Cu3 O46 C127 O45 4.2(8) . . . . ?
Cu3 O46 C127 C128 -176.1(4) . . . . ?
Cu3 O48 C132 O47 8.0(8) . . . . ?
Cu3 O48 C132 C133 -174.2(4) . . . . ?
Cu1 N01Q C81 N01H 178.1(4) . . . . ?
Cu1 N01Q C84 C83 -177.2(4) . . . . ?
Cu1 O37 C107 O38 -5.3(9) . . . . ?
Cu1 O37 C107 C108 176.1(4) . . . . ?
Cu1 O38 C107 O37 6.0(9) 3_766 . . . ?
Cu1 O38 C107 C108 -175.4(4) 3_766 . . . ?
Cu1 O39 C112 O40 7.9(8) . . . . ?
Cu1 O39 C112 C113 -168.1(7) . . . . ?
Cu1 O39 C112 C171 -170.1(6) . . . . ?
Cu1 O40 C112 O39 -7.7(8) 3_766 . . . ?
Cu1 O40 C112 C113 168.3(7) 3_766 . . . ?
Cu1 O40 C112 C171 170.2(6) 3_766 . . . ?
Cu2 N01H C81 N01Q -174.4(4) . . . . ?
Cu2 N01H C82 C83 174.9(4) . . . . ?
Cu2 O41 C117 O42 11.1(8) . . . . ?
Cu2 O41 C117 C118 -166.0(4) . . . . ?
Cu2 O43 C122 O44 4.9(8) . . . . ?
Cu2 O43 C122 C123 -171.8(4) . . . . ?
Cu2 O45 C127 O46 1.5(8) . . . . ?
Cu2 O45 C127 C128 -178.3(4) . . . . ?
Cu2 O47 C132 O48 -2.9(8) . . . . ?
Cu2 O47 C132 C133 179.2(4) . . . . ?
Cu4 N01Z C104 C103 179.6(5) . . . . ?
Cu4 N01Z C106 N017 179.4(4) . . . . ?
Cu4 O49 C137 O50 -3.4(9) . . . . ?
Cu4 O49 C137 C138 172.8(4) . . . . ?
Cu4 O50 C137 O49 3.7(8) 3_565 . . . ?
Cu4 O50 C137 C138 -172.3(5) 3_565 . . . ?
Cu4 O51 C142 O52 4.0(9) . . . . ?
Cu4 O51 C142 C143 -177.4(4) . . . . ?
Cu4 O52 C142 O51 -4.7(9) 3_565 . . . ?
Cu4 O52 C142 C143 176.9(4) 3_565 . . . ?
Cr1 O1 C1 O2 -24(5) . . . . ?
Cr1 O1 C1 C2 177.7(9) . . . . ?
Cr1 O1 C1A O2A -8(2) . . . . ?
Cr1 O1 C1A C2A 165.7(6) . . . . ?
Cr1 O3 C6 O4 -15(6) . . . . ?
Cr1 O3 C6 C7 160.1(15) . . . . ?
Cr1 O3 C6A O4A -10.3(19) . . . . ?
Cr1 O3 C6A C7A 165.4(7) . . . . ?
Cr1 O30 C71 O29 -7.2(10) . . . . ?
Cr1 O30 C71 C72 173.3(5) . . . . ?
Cr1 O32 C76 O31 -11.2(9) . . . . ?
Cr1 O32 C76 C77 164.8(4) . . . . ?
Cr2 O2 C1 O1 25(5) . . . . ?
Cr2 O2 C1 C2 -178.0(17) . . . . ?
Cr2 O4 C6 O3 19(6) . . . . ?
Cr2 O4 C6 C7 -156(2) . . . . ?
Cr2 O5 C11 O6 -35(6) . . . . ?
Cr2 O5 C11 C12 157.7(19) . . . . ?
Cr2 O7 C16 O8 0(6) . . . . ?
Cr2 O7 C16 C17 -178.3(18) . . . . ?
Cr3 O6 C11 O5 13(7) . . . . ?
Cr3 O6 C11 C12 178.9(13) . . . . ?
Cr3 O6 C11A O5A -11(2) . . . . ?
Cr3 O6 C11A C12A 178.2(7) . . . . ?
Cr3 O8 C16 O7 -16(5) . . . . ?
Cr3 O8 C16 C17 162.5(12) . . . . ?
Cr3 O8 C16A O7A -6.4(17) . . . . ?
Cr3 O8 C16A C17A 169.9(6) . . . . ?
Cr3 O9 C21 O10 14.7(10) . . . . ?
Cr3 O9 C21 C22 -161.6(4) . . . . ?
Cr3 O11 C26 O12 3.0(11) . . . . ?
Cr3 O11 C26 C27 178.3(7) . . . . ?
Cr3 O11 C26 C27A 177.4(7) . . . . ?
Cr4 O10 C21 O9 13.1(10) . . . . ?
Cr4 O10 C21 C22 -170.6(4) . . . . ?
Cr4 O12 C26 O11 19.0(9) . . . . ?
Cr4 O12 C26 C27 -156.8(7) . . . . ?
Cr4 O12 C26 C27A -155.2(7) . . . . ?
Cr4 O13 C31 O14 -17.9(12) . . . . ?
Cr4 O13 C31 C32 155.9(15) . . . . ?
Cr4 O13 C31 C32A 173.0(12) . . . . ?
Cr4 O15 C36 O16 -9.1(11) . . . . ?
Cr4 O15 C36 C37 164.6(7) . . . . ?
Cr4 O15 C36 C37A -173.7(7) . . . . ?
Cr5 O14 C31 O13 0.0(13) . . . . ?
Cr5 O14 C31 C32 -173.8(15) . . . . ?
Cr5 O14 C31 C32A 169.2(12) . . . . ?
Cr5 O16 C36 O15 -14.4(10) . . . . ?
Cr5 O16 C36 C37 172.2(6) . . . . ?
Cr5 O16 C36 C37A 151.2(7) . . . . ?
Cr5 O17 C41 O18 -14.4(9) . . . . ?
Cr5 O17 C41 C42 164.8(4) . . . . ?
Cr5 O19 C46 O20 -25.2(8) . . . . ?
Cr5 O19 C46 C47 151.1(4) . . . . ?
Cr6 O18 C41 O17 -12.5(9) . . . . ?
Cr6 O18 C41 C42 168.3(4) . . . . ?
Cr6 O20 C46 O19 4.0(9) . . . . ?
Cr6 O20 C46 C47 -172.5(4) . . . . ?
Cr6 O21 C51 O22 17.8(9) . . . . ?
Cr6 O21 C51 C52 -167.3(4) . . . . ?
Cr6 O23 C56 O24 18.4(8) . . . . ?
Cr6 O23 C56 C57 -160.5(3) . . . . ?
Cr7 O22 C51 O21 -3.0(9) . . . . ?
Cr7 O22 C51 C52 -177.9(4) . . . . ?
Cr7 O24 C56 O23 -3.7(9) . . . . ?
Cr7 O24 C56 C57 175.2(4) . . . . ?
Cr7 O25 C61 O26 3.4(10) . . . . ?
Cr7 O25 C61 C62 -171.8(4) . . . . ?
Cr7 O27 C66 O28 4.2(9) . . . . ?
Cr7 O27 C66 C67 -176.1(4) . . . . ?
Cr8 O26 C61 O25 23.8(9) . . . . ?
Cr8 O26 C61 C62 -161.0(4) . . . . ?
Cr8 O28 C66 O27 20.1(8) . . . . ?
Cr8 O28 C66 C67 -159.5(4) . . . . ?
Cr8 O29 C71 O30 -9.0(10) . . . . ?
Cr8 O29 C71 C72 170.5(5) . . . . ?
Cr8 O31 C76 O32 -5.5(10) . . . . ?
Cr8 O31 C76 C77 178.5(4) . . . . ?
F1 Cr2 F2 Cr3 139.7(3) . . . . ?
O1 C1 C2 C3 86(3) . . . . ?
O1 C1 C2 C4 -152(3) . . . . ?
O1 C1 C2 C5 -31(3) . . . . ?
O1 C1A C2A C3A 15.7(16) . . . . ?
O1 C1A C2A C4A 136.0(11) . . . . ?
O1 C1A C2A C5A -105.6(12) . . . . ?
O2 C1 C2 C3 -72(3) . . . . ?
O2 C1 C2 C4 49(4) . . . . ?
O2 C1 C2 C5 170(3) . . . . ?
O3 C6 C7 C8 137(4) . . . . ?
O3 C6 C7 C9 -106(4) . . . . ?
O3 C6 C7 C10 16(4) . . . . ?
O3 C6A C7A C8A 119.8(13) . . . . ?
O3 C6A C7A C9A -123.2(13) . . . . ?
O3 C6A C7A C10A -3.4(15) . . . . ?
O4 Cr2 F2 Cr3 -124.8(7) . . . . ?
O4 C6 C7 C8 -48(4) . . . . ?
O4 C6 C7 C9 68(4) . . . . ?
O4 C6 C7 C10 -170(3) . . . . ?
O5 Cr2 F2 Cr3 -40.5(8) . . . . ?
O5 C11 C12 C13 32(4) . . . . ?
O5 C11 C12 C14 153(4) . . . . ?
O5 C11 C12 C15 -87(4) . . . . ?
O6 C11 C12 C13 -135(4) . . . . ?
O6 C11 C12 C14 -14(4) . . . . ?
O6 C11 C12 C15 105(4) . . . . ?
O6 C11A C12A C14A -49.4(17) . . . . ?
O6 C11A C12A C13A -171.2(15) . . . . ?
O6 C11A C12A C15A 69.2(16) . . . . ?
O7 Cr2 F2 Cr3 48.2(7) . . . . ?
O7 C16 C17 C18 -17(4) . . . . ?
O7 C16 C17 C19 103(3) . . . . ?
O7 C16 C17 C20 -138(3) . . . . ?
O8 C16 C17 C18 165(3) . . . . ?
O8 C16 C17 C19 -75(3) . . . . ?
O8 C16 C17 C20 44(3) . . . . ?
O8 C16A C17A C19A -60.6(12) . . . . ?
O8 C16A C17A C18A 179.8(10) . . . . ?
O8 C16A C17A C20A 57.5(12) . . . . ?
O9 C21 C22 C23 101.2(7) . . . . ?
O9 C21 C22 C24 -16.3(7) . . . . ?
O9 C21 C22 C25 -138.7(6) . . . . ?
O10 C21 C22 C23 -75.4(7) . . . . ?
O10 C21 C22 C24 167.1(5) . . . . ?
O10 C21 C22 C25 44.6(7) . . . . ?
O11 C26 C27 C28 165.8(12) . . . . ?
O11 C26 C27 C29 44.8(16) . . . . ?
O11 C26 C27 C30 -74.4(16) . . . . ?
O11 C26 C27A C28A 116.0(10) . . . . ?
O11 C26 C27A C29A -4.6(14) . . . . ?
O11 C26 C27A C30A -125.8(11) . . . . ?
O12 C26 C27 C28 -18.3(15) . . . . ?
O12 C26 C27 C29 -139.3(13) . . . . ?
O12 C26 C27 C30 101.5(15) . . . . ?
O12 C26 C27A C28A -69.2(12) . . . . ?
O12 C26 C27A C29A 170.2(10) . . . . ?
O12 C26 C27A C30A 48.9(13) . . . . ?
O13 C31 C32 C33 57(2) . . . . ?
O13 C31 C32 C34 -62(2) . . . . ?
O13 C31 C32 C35 179.4(19) . . . . ?
O13 C31 C32A C33A 31(2) . . . . ?
O13 C31 C32A C34A -87.0(19) . . . . ?
O13 C31 C32A C35A 154.3(17) . . . . ?
O14 C31 C32 C33 -128.9(18) . . . . ?
O14 C31 C32 C34 112.0(18) . . . . ?
O14 C31 C32 C35 -6(2) . . . . ?
O14 C31 C32A C33A -139.3(16) . . . . ?
O14 C31 C32A C34A 102.8(16) . . . . ?
O14 C31 C32A C35A -15.9(19) . . . . ?
O15 C36 C37 C38 57.1(11) . . . . ?
O15 C36 C37 C39 178.0(10) . . . . ?
O15 C36 C37 C40 -60.6(11) . . . . ?
O15 C36 C37A C38A -5.8(15) . . . . ?
O15 C36 C37A C39A 113.6(11) . . . . ?
O15 C36 C37A C40A -125.7(11) . . . . ?
O16 C36 C37 C38 -128.9(9) . . . . ?
O16 C36 C37 C39 -8.0(14) . . . . ?
O16 C36 C37 C40 113.4(9) . . . . ?
O16 C36 C37A C38A -172.0(11) . . . . ?
O16 C36 C37A C39A -52.7(13) . . . . ?
O16 C36 C37A C40A 68.0(13) . . . . ?
O17 C41 C42 C43 9.4(8) . . . . ?
O17 C41 C42 C44 129.9(6) . . . . ?
O17 C41 C42 C45 -111.4(6) . . . . ?
O18 C41 C42 C43 -171.3(6) . . . . ?
O18 C41 C42 C44 -50.8(7) . . . . ?
O18 C41 C42 C45 67.9(7) . . . . ?
O19 C46 C47 C48 12.2(7) . . . . ?
O19 C46 C47 C49 133.8(6) . . . . ?
O19 C46 C47 C50 -106.5(6) . . . . ?
O20 C46 C47 C48 -171.1(5) . . . . ?
O20 C46 C47 C49 -49.5(7) . . . . ?
O20 C46 C47 C50 70.2(6) . . . . ?
O21 C51 C52 C53 119.3(7) . . . . ?
O21 C51 C52 C54 0.2(7) . . . . ?
O21 C51 C52 C55 -120.0(7) . . . . ?
O22 C51 C52 C53 -65.3(8) . . . . ?
O22 C51 C52 C54 175.6(6) . . . . ?
O22 C51 C52 C55 55.4(8) . . . . ?
O23 C56 C57 C58 114.1(5) . . . . ?
O23 C56 C57 C59 -5.2(7) . . . . ?
O23 C56 C57 C60 -127.3(5) . . . . ?
O24 C56 C57 C58 -64.9(6) . . . . ?
O24 C56 C57 C59 175.8(5) . . . . ?
O24 C56 C57 C60 53.7(6) . . . . ?
O25 C61 C62 C63 63.5(9) . . . . ?
O25 C61 C62 C64 -60.9(10) . . . . ?
O25 C61 C62 C65 -179.9(6) . . . . ?
O26 C61 C62 C63 -112.1(8) . . . . ?
O26 C61 C62 C64 123.5(9) . . . . ?
O26 C61 C62 C65 4.5(9) . . . . ?
O27 C66 C67 C68 -179.0(5) . . . . ?
O27 C66 C67 C69 58.8(6) . . . . ?
O27 C66 C67 C70 -59.4(6) . . . . ?
O28 C66 C67 C68 0.7(7) . . . . ?
O28 C66 C67 C69 -121.6(6) . . . . ?
O28 C66 C67 C70 120.2(6) . . . . ?
O29 C71 C72 C73 2.5(10) . . . . ?
O29 C71 C72 C74 -117.7(7) . . . . ?
O29 C71 C72 C75 126.1(7) . . . . ?
O30 C71 C72 C73 -178.0(7) . . . . ?
O30 C71 C72 C74 61.9(8) . . . . ?
O30 C71 C72 C75 -54.4(8) . . . . ?
O31 C76 C77 C78 62.1(7) . . . . ?
O31 C76 C77 C79 -177.4(5) . . . . ?
O31 C76 C77 C80 -55.4(7) . . . . ?
O32 C76 C77 C78 -114.2(6) . . . . ?
O32 C76 C77 C79 6.3(8) . . . . ?
O32 C76 C77 C80 128.3(6) . . . . ?
O33 C86 C87 C88 175.2(5) . . . . ?
O33 C86 C91 C90 -174.9(5) . . . . ?
O35 C99 C100 C101 173.9(5) . . . . ?
O35 C102 C103 C104 169.3(7) . . . . ?
O35 C102 C103 C105 -7.5(11) . . . . ?
O36 C102 C103 C104 -14.3(12) . . . . ?
O36 C102 C103 C105 169.0(8) . . . . ?
N01H C82 C83 C84 -0.1(8) . . . . ?
N01H C82 C83 C85 -176.0(5) . . . . ?
N01P C94 C95 C96 -177.0(5) . . . . ?
C81 N01H C82 C83 1.1(8) . . . . ?
C81 N01Q C84 C83 1.2(8) . . . . ?
C82 N01H C81 N01Q -0.9(9) . . . . ?
C82 C83 C84 N01Q -1.0(8) . . . . ?
C82 C83 C85 O33 17.1(8) . . . . ?
C82 C83 C85 O34 -165.1(7) . . . . ?
C84 N01Q C81 N01H -0.2(9) . . . . ?
C84 C83 C85 O33 -158.7(5) . . . . ?
C84 C83 C85 O34 19.1(10) . . . . ?
C85 O33 C86 C87 120.8(6) . . . . ?
C85 O33 C86 C91 -65.3(7) . . . . ?
C85 C83 C84 N01Q 174.9(5) . . . . ?
C86 O33 C85 O34 -6.9(10) . . . . ?
C86 O33 C85 C83 170.8(5) . . . . ?
C86 C87 C88 C89 0.2(9) . . . . ?
C87 C86 C91 C90 -1.4(9) . . . . ?
C87 C88 C89 C90 -2.1(9) . . . . ?
C87 C88 C89 C92 175.2(5) . . . . ?
C88 C89 C90 C91 2.4(9) . . . . ?
C88 C89 C92 C93 74.4(8) . . . . ?
C89 C90 C91 C86 -0.7(9) . . . . ?
C89 C92 C93 N01P -172.6(6) . . . . ?
C90 C89 C92 C93 -108.4(7) . . . . ?
C91 C86 C87 C88 1.6(9) . . . . ?
C92 C89 C90 C91 -174.9(6) . . . . ?
C93 N01P C94 C95 -174.3(5) . . . . ?
C94 N01P C93 C92 -172.8(5) . . . . ?
C94 C95 C96 C97 -83.0(7) . . . . ?
C94 C95 C96 C101 98.2(6) . . . . ?
C95 C96 C97 C98 -178.5(5) . . . . ?
C95 C96 C101 C100 178.9(5) . . . . ?
C96 C97 C98 C99 -0.4(8) . . . . ?
C97 C96 C101 C100 0.1(8) . . . . ?
C97 C98 C99 O35 -173.1(5) . . . . ?
C97 C98 C99 C100 0.1(9) . . . . ?
C98 C99 C100 C101 0.3(9) . . . . ?
C99 O35 C102 O36 3.9(12) . . . . ?
C99 O35 C102 C103 -179.8(6) . . . . ?
C99 C100 C101 C96 -0.5(9) . . . . ?
C101 C96 C97 C98 0.3(8) . . . . ?
C102 O35 C99 C98 -58.9(8) . . . . ?
C102 O35 C99 C100 127.3(7) . . . . ?
C102 C103 C104 N01Z -177.0(7) . . . . ?
C102 C103 C105 N017 177.7(6) . . . . ?
C104 N01Z C106 N017 -1.0(9) . . . . ?
C104 C103 C105 N017 1.0(10) . . . . ?
C105 N017 C106 N01Z 2.0(8) . . . . ?
C105 C103 C104 N01Z 0.0(11) . . . . ?
C106 N01Z C104 C103 0.0(10) . . . . ?
C106 N017 C105 C103 -1.9(8) . . . . ?
O37 C107 C108 C109 -44.1(8) . . . . ?
O37 C107 C108 C110 74.5(7) . . . . ?
O37 C107 C108 C111 -165.4(6) . . . . ?
O38 C107 C108 C109 137.1(6) . . . . ?
O38 C107 C108 C110 -104.3(7) . . . . ?
O38 C107 C108 C111 15.9(8) . . . . ?
O39 C112 C113 C114 92.1(11) . . . . ?
O39 C112 C113 C115 -25.0(14) . . . . ?
O39 C112 C113 C116 -149.0(10) . . . . ?
O39 C112 C171 C1B 152.3(9) . . . . ?
O39 C112 C171 C1C 31.3(13) . . . . ?
O39 C112 C171 C1D -87.7(10) . . . . ?
O40 C112 C113 C114 -84.2(11) . . . . ?
O40 C112 C113 C115 158.8(10) . . . . ?
O40 C112 C113 C116 34.7(13) . . . . ?
O40 C112 C171 C1B -25.8(12) . . . . ?
O40 C112 C171 C1C -146.8(10) . . . . ?
O40 C112 C171 C1D 94.2(11) . . . . ?
O41 C117 C118 C119 -21.0(8) . . . . ?
O41 C117 C118 C120 -143.3(6) . . . . ?
O41 C117 C118 C121 98.8(6) . . . . ?
O42 C117 C118 C119 161.6(6) . . . . ?
O42 C117 C118 C120 39.3(7) . . . . ?
O42 C117 C118 C121 -78.5(6) . . . . ?
O43 C122 C123 C124 -33.7(7) . . . . ?
O43 C122 C123 C125 -155.5(5) . . . . ?
O43 C122 C123 C126 85.4(7) . . . . ?
O44 C122 C123 C124 149.3(5) . . . . ?
O44 C122 C123 C125 27.5(7) . . . . ?
O44 C122 C123 C126 -91.6(6) . . . . ?
O45 C127 C128 C129 -162.2(6) . . . . ?
O45 C127 C128 C130 -40.8(7) . . . . ?
O45 C127 C128 C131 78.1(6) . . . . ?
O46 C127 C128 C129 18.1(8) . . . . ?
O46 C127 C128 C130 139.4(6) . . . . ?
O46 C127 C128 C131 -101.7(6) . . . . ?
O47 C132 C133 C134 -139.9(11) . . . . ?
O47 C132 C133 C135 -20.6(10) . . . . ?
O47 C132 C133 C136 96.8(10) . . . . ?
O47 C132 C133 C181 -66.3(18) . . . . ?
O47 C132 C133 C1E 53.8(18) . . . . ?
O47 C132 C133 C1F 173.6(17) . . . . ?
O48 C132 C133 C134 42.0(12) . . . . ?
O48 C132 C133 C135 161.4(9) . . . . ?
O48 C132 C133 C136 -81.3(10) . . . . ?
O48 C132 C133 C181 115.7(18) . . . . ?
O48 C132 C133 C1E -124.3(17) . . . . ?
O48 C132 C133 C1F -4.5(18) . . . . ?
O49 C137 C138 C139 -78.7(8) . . . . ?
O49 C137 C138 C140 37.0(9) . . . . ?
O49 C137 C138 C141 163.0(6) . . . . ?
O50 C137 C138 C139 97.7(8) . . . . ?
O50 C137 C138 C140 -146.6(7) . . . . ?
O50 C137 C138 C141 -20.6(9) . . . . ?
O51 C142 C143 C144 -81.4(8) . . . . ?
O51 C142 C143 C145 38.8(9) . . . . ?
O51 C142 C143 C146 159.9(7) . . . . ?
O52 C142 C143 C144 97.2(8) . . . . ?
O52 C142 C143 C145 -142.6(7) . . . . ?
O52 C142 C143 C146 -21.5(9) . . . . ?
O5A C11A C12A C14A 139.4(15) . . . . ?
O5A C11A C12A C13A 18(2) . . . . ?
O5A C11A C12A C15A -102.1(15) . . . . ?
Cr2A O5A C11A O6 23(2) . . . . ?
Cr2A O5A C11A C12A -166.4(8) . . . . ?
Cr2A O7A C16A O8 18.0(15) . . . . ?
Cr2A O7A C16A C17A -158.5(7) . . . . ?
Cr2A O2A C1A O1 -20.1(19) . . . . ?
Cr2A O2A C1A C2A 165.7(7) . . . . ?
Cr2A O4A C6A O3 -16(2) . . . . ?
Cr2A O4A C6A C7A 167.9(8) . . . . ?
O7A C16A C17A C19A 116.0(10) . . . . ?
O7A C16A C17A C18A -3.6(12) . . . . ?
O7A C16A C17A C20A -125.9(10) . . . . ?
O2A C1A C2A C3A -169.8(12) . . . . ?
O2A C1A C2A C4A -49.5(14) . . . . ?
O2A C1A C2A C5A 68.8(12) . . . . ?
O4A C6A C7A C8A -64.0(12) . . . . ?
O4A C6A C7A C9A 52.9(13) . . . . ?
O4A C6A C7A C10A 172.8(11) . . . . ?

_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 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.681
_vrf_PLAT029_m_sjl646b_1_c1_     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.797 Why?  
RESPONSE: Data for the sample were collected at Diamond Light Source beamline
i19. Due to the size of the crystals and the intensity of the beam used, the 
sample experienced extensive beam damage, which mean that only the initial low
angle phi run contained good useful data. As such, the overall completeness beyond 
1.0A is low. Despite this, the structural model is sound.
;
_vrf_PLAT242_m_sjl646b_1_c1_     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C62 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_PLAT420_m_sjl646b_1_c1_     
;
PROBLEM: D-H Bond Without Acceptor  O62      --H62A     .     Please Check 
RESPONSE: This solvent water is modelled in a highly disordered solvent 
region and as such the hydrogen bonding network could not be established.
;
_vrf_PLAT910_m_sjl646b_1_c1_     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: hese 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 this resolution arc of the data already achieved.
;
_vrf_PLAT911_m_sjl646b_1_c1_     
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       8242 Report
RESPONSE: Data for the sample were collected at Diamond Light Source beamline
i19. Due to the size of the crystals and the intensity of the beam used, the 
sample experienced extensive beam damage, which mean that only the initial low
angle phi run contained good useful data. As such, the overall completeness beyond 
1.0A is low. Despite this, the structural model is sound.
;
####################################################################### 
# 
# 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_m_sjl646c_5_c1_
_database_code_depnum_ccdc_archive 'CCDC 2367046'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            '[Cr7Ni(O2CBu)16][Cu2(O2CBu)4]2(N5O4C26H24)'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H96 Cu4 N5 O20, C80 H144 Cr7 F8 Ni O32, C2 H3 N, 0.375(H2 O), 6.863(C4 H8 O), 0.637(C4 H6 O)'
_chemical_formula_sum            'C178 H302.48 Cr7 Cu4 F8 N6 Ni O59.88'
_chemical_formula_weight         4313.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 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'
Cr Cr 0.3152 0.5930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3307 1.2021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3427 1.0569 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   35.2731(4)
_cell_length_b                   16.6464(2)
_cell_length_c                   37.7375(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.6820(10)
_cell_angle_gamma                90
_cell_volume                     22084.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21772
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      23.0350
_cell_measurement_theta_min      1.6340
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9102
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            109027
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.026
_diffrn_reflns_theta_max         21.026
_diffrn_reflns_theta_min         1.584
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
  2  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
;
_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      0.0037937000
_diffrn_orient_matrix_UB_12      -0.0249269000
_diffrn_orient_matrix_UB_13      -0.0138237000
_diffrn_orient_matrix_UB_21      -0.0185353000
_diffrn_orient_matrix_UB_22      -0.0135666000
_diffrn_orient_matrix_UB_23      -0.0011062000
_diffrn_orient_matrix_UB_31      -0.0051379000
_diffrn_orient_matrix_UB_32      0.0301581000
_diffrn_orient_matrix_UB_33      -0.0119346000
_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                19199
_reflns_number_total             26087
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_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         0.714
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2675
_refine_ls_number_reflns         26087
_refine_ls_number_restraints     12643
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      0.925
_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)+(0.1214P)²+72.8511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
2. Restrained distances
 Cu1-O37 \\sim Cu2-O38 \\sim Cu2-O42 \\sim Cu1-O41 \\sim Cu1-O43 \\sim Cu2-O44
\\sim Cu1-O39 \\sim Cu2-O40
 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 C7A-C6 \\sim C7-C6
 with sigma of 0.02
 C27A-C26 \\sim C27-C26
 with sigma of 0.02
 C47A-C46 \\sim C47-C46
 with sigma of 0.02
 C52A-C51 \\sim C52-C51
 with sigma of 0.02
 C67A-C66 \\sim C67-C66
 with sigma of 0.02
 N3-C84 \\sim N2-C82 \\sim N3-C81 \\sim N2-C81
 with sigma of 0.02
 C84-C83 \\sim C83-C82
 with sigma of 0.02
 C89-C87 \\sim C88-C86 \\sim C89-C87A \\sim C90A-C88A \\sim C90-C88 \\sim
C91-C89 \\sim C90-C86 \\sim C91-
 C87 \\sim C91A-C87A \\sim C91A-C89
 with sigma of 0.02
 C90A-C89 \\sim C90-C89 \\sim C89-C88 \\sim C89-C88A \\sim C88A-C87A \\sim
C88-C87 \\sim C87-C86 \\sim C91-
 C86 \\sim C91-C90 \\sim C91A-C90A
 with sigma of 0.02
 C108-C107 \\sim C149-C107
 with sigma of 0.02
 C150-C112 \\sim C113-C112
 with sigma of 0.02
 C148-C132 \\sim C133-C132
 with sigma of 0.02
 C138-C137 \\sim C147-C137
 with sigma of 0.02
3. Restrained planarity
 C92, C86, C87, C88, C89, C90, C91, O33
 with sigma of 0.01
 C85, N2, N3, C81, C82, C83, C84
 with sigma of 0.01
 C92, C87A, C88A, C90A, C91A, C89
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C52A \\sim C3_5 \\sim C3 \\sim C149 \\sim C4 \\sim C4_9 \\sim C5 \\sim
C147 \\sim C7 \\sim O1_4 \\sim C8 \\sim C1_8 \\sim C9 \\sim C2_11 \\sim C10
\\sim C67A \\sim C27 \\sim C148 \\sim C28 \\sim C150 \\sim C29 \\sim C4_4 \\sim
C30 \\sim C2_7 \\sim C47 \\sim O1_9 \\sim C48 \\sim C3_10 \\sim C49 \\sim C1_12
\\sim C50 \\sim C54A \\sim C52 \\sim C69A \\sim C53 \\sim C1B \\sim C54 \\sim
C1E \\sim C55 \\sim C1H \\sim C67 \\sim C1K \\sim C68 \\sim C2_4 \\sim C69
\\sim C1_5 \\sim C70 \\sim O1_7 \\sim C87 \\sim C4_7 \\sim C88 \\sim C3_8 \\sim
C90 \\sim C2_9 \\sim C91 \\sim C1_10 \\sim C108 \\sim O1_11 \\sim C109 \\sim
C4_11 \\sim C110 \\sim C3_12 \\sim C111 \\sim C53A \\sim C113 \\sim C55A \\sim
C114 \\sim C68A \\sim C115 \\sim C70A \\sim C116 \\sim C1A \\sim C133 \\sim C1C
\\sim C134 \\sim C1D \\sim C135 \\sim C1F \\sim C136 \\sim C1G \\sim C138 \\sim
C1I \\sim C139 \\sim C1J \\sim C140 \\sim C1L \\sim C141 \\sim C1_4 \\sim C87A
\\sim C3_4 \\sim C88A \\sim O1_5 \\sim C90A \\sim C2_5 \\sim C91A \\sim C4_5
\\sim C2A \\sim C1_7 \\sim C3A \\sim C3_7 \\sim C4A \\sim O1_8 \\sim C5A \\sim
C2_8 \\sim C7A \\sim C4_8 \\sim C8A \\sim C1_9 \\sim C9A \\sim C3_9 \\sim C10A
\\sim O1_10 \\sim C27A \\sim C2_10 \\sim C28A \\sim C4_10 \\sim C29A \\sim
C1_11 \\sim C30A \\sim C3_11 \\sim C47A \\sim O1_12 \\sim C48A \\sim C2_12
\\sim C49A \\sim C4_12 \\sim C50A: 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
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
5. Rigid body (RIGU) restrains
 C2, C52A, C3_5, C3, C149, C4, C4_9, C5, C147, C7, O1_4, C8, C1_8, C9, C2_11,
 C10, C67A, C27, C148, C28, C150, C29, C4_4, C30, C2_7, C47, O1_9, C48, C3_10,
 C49, C1_12, C50, C54A, C52, C69A, C53, C1B, C54, C1E, C55, C1H, C67, C1K, C68,
 C2_4, C69, C1_5, C70, O1_7, C87, C4_7, C88, C3_8, C90, C2_9, C91, C1_10, C108,
 O1_11, C109, C4_11, C110, C3_12, C111, C53A, C113, C55A, C114, C68A, C115,
 C70A, C116, C1A, C133, C1C, C134, C1D, C135, C1F, C136, C1G, C138, C1I, C139,
 C1J, C140, C1L, C141, C1_4, C87A, C3_4, C88A, O1_5, C90A, C2_5, C91A, C4_5,
 C2A, C1_7, C3A, C3_7, C4A, O1_8, C5A, C2_8, C7A, C4_8, C8A, C1_9, C9A, C3_9,
 C10A, O1_10, C27A, C2_10, C28A, C4_10, C29A, C1_11, C30A, C3_11, C47A, O1_12,
 C48A, C2_12, C49A, C4_12, C50A
 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
6. Same fragment restrains
{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
{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
{O3, O4, C6, C7, C8, C9, C10}
{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
{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
{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
{O9, O10, C21, C22, C23, C24, C25}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C147, C1A, C1B, C1C}
{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
{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
{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
{O51, O52, C142, C143, C144, C145, C146}
{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
{O43, O44, C122, C123, C124, C125, C126}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C150, C1J, C1K, C1L}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C52A, C53A, C54A, C55A}
{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}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O49, O50, C137, C138, C139, C140, C141}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C149, C1G, C1H, C1I}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7A, C8A, C9A, C10A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O39, O40, C112, C113, C114, C115, C116}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O41, O42, C117, C118, C119, C120, C121}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C67A, C68A, C69A, C70A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O45, O46, C127, C128, C129, C130, C131}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C148, C1D, C1E, C1F}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O47, O48, C132, C133, C134, C135, C136}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O37, O38, C107, C108, C109, C110, C111}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C2A, C3A, C4A, C5A}
7. Others
 Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=
 Sof(H91A)=1-FVAR(1)
 Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(3)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(3)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(4)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(4)
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(5)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(5)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(6)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(7)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(7)
 Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(8)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(8)
 Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(9)
 Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(9)
 Sof(C67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(10)
 Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(10)
 Sof(C147)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(11)
 Sof(C138)=Sof(C139)=Sof(H13S)=Sof(H13T)=Sof(H13U)=Sof(C140)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C141)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(11)
 Sof(C148)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(12)
 Sof(C133)=Sof(C134)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C135)=Sof(H13M)=
 Sof(H13N)=Sof(H13O)=Sof(C136)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=FVAR(12)
 Sof(C149)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=
 Sof(H1HC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=1-FVAR(13)
 Sof(C108)=Sof(C109)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C110)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(13)
 Sof(C150)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=
 Sof(H1KC)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=1-FVAR(14)
 Sof(C113)=Sof(C114)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C115)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C116)=Sof(H11M)=Sof(H11N)=Sof(H11O)=FVAR(14)
 Sof(O53)=Sof(H53G)=Sof(H53H)=FVAR(15)
 Fixed Sof: Cr1(0.875) Cr2(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875) Cr6(0.875)
 Cr7(0.875) Cr8(0.875) Ni1(0.125) Ni2(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125)
 Ni6(0.125) Ni7(0.125) Ni8(0.125) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
8.a Riding coordinates:
 O53(H53G,H53H)
8.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
8.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), 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),
 C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O), C119(H11P,H11Q,H11R),
 C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C124(H12G,H12H,H12I), C125(H12J,
 H12K,H12L), C126(H12M,H12N,H12O), C129(H12P,H12Q,H12R), C130(H13D,H13E,H13F),
 C131(H13G,H13H,H13I), C134(H13J,H13K,H13L), C135(H13M,H13N,H13O), C136(H13P,
 H13Q,H13R), C139(H13S,H13T,H13U), C140(H14D,H14E,H14F), C141(H14G,H14H,H14I),
 C144(H14J,H14K,H14L), C145(H14M,H14N,H14O), C146(H14P,H14Q,H14R), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C30A(H30D,H30E,H30F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F),
 C50A(H50D,H50E,H50F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,
 H55E,H55F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F),
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,
 H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC),
 C1L(H1LA,H1LB,H1LC)
8.d Aromatic/amide H refined with riding coordinates:
 C81(H81), C82(H82), C84(H84), C87(H87), C88(H88), C90(H90), C91(H91),
 C97(H97), C98(H98), C100(H100), C101(H101), C104(H104), C105(H105), C106(H106),
  C87A(H87A), C88A(H88A), C90A(H90A), C91A(H91A)
8.e Idealised Me refined with riding coordinates:
 C067(H06A,H06B,H06C)
;
_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
Cu1 Cu 0.09601(3) 0.90177(6) 0.28469(3) 0.0711(3) Uani 1 1 d D U . . .
Cu2 Cu 0.07255(3) 1.03881(6) 0.26230(3) 0.0662(3) Uani 1 1 d D U . . .
Cu3 Cu 0.56027(3) 0.09737(5) 0.74896(2) 0.0497(3) Uani 1 1 d . U . . .
Cu4 Cu 0.58694(3) -0.03935(6) 0.76862(3) 0.0587(3) Uani 1 1 d . U . . .
Cr1 Cr 0.16928(3) 0.27288(7) 0.57421(3) 0.0473(3) Uani 0.875 1 d . U P . .
Cr2 Cr 0.23062(3) 0.20068(7) 0.51759(3) 0.0544(3) Uani 0.875 1 d . U P . .
Cr3 Cr 0.31744(3) 0.25638(6) 0.49453(3) 0.0453(3) Uani 0.875 1 d . U P . .
Cr4 Cr 0.36101(3) 0.43695(6) 0.49633(3) 0.0483(3) Uani 0.875 1 d . U P . .
Cr5 Cr 0.35157(4) 0.61224(7) 0.54032(4) 0.0602(4) Uani 0.875 1 d . U P . .
Cr6 Cr 0.29447(3) 0.67784(7) 0.60202(3) 0.0479(3) Uani 0.875 1 d . U P . .
Cr7 Cr 0.22737(3) 0.59155(6) 0.64805(3) 0.0457(3) Uani 0.875 1 d . U P . .
Cr8 Cr 0.16865(3) 0.43117(6) 0.63190(3) 0.0408(3) Uani 0.875 1 d . U P . .
Ni1 Ni 0.16928(3) 0.27288(7) 0.57421(3) 0.0473(3) Uani 0.125 1 d . U P . .
Ni2 Ni 0.23062(3) 0.20068(7) 0.51759(3) 0.0544(3) Uani 0.125 1 d . U P . .
Ni3 Ni 0.31744(3) 0.25638(6) 0.49453(3) 0.0453(3) Uani 0.125 1 d . U P . .
Ni4 Ni 0.36101(3) 0.43695(6) 0.49633(3) 0.0483(3) Uani 0.125 1 d . U P . .
Ni5 Ni 0.35157(4) 0.61224(7) 0.54032(4) 0.0602(4) Uani 0.125 1 d . U P . .
Ni6 Ni 0.29447(3) 0.67784(7) 0.60202(3) 0.0479(3) Uani 0.125 1 d . U P . .
Ni7 Ni 0.22737(3) 0.59155(6) 0.64805(3) 0.0457(3) Uani 0.125 1 d . U P . .
Ni8 Ni 0.16865(3) 0.43117(6) 0.63190(3) 0.0408(3) Uani 0.125 1 d . U P . .
F1 F 0.22063(10) 0.2614(2) 0.55903(10) 0.0429(9) Uani 1 1 d . U . . .
F2 F 0.26676(10) 0.2812(2) 0.50612(10) 0.0452(9) Uani 1 1 d . U . . .
F3 F 0.33357(10) 0.3543(2) 0.51838(10) 0.0434(9) Uani 1 1 d . U . . .
F4 F 0.33102(10) 0.5160(2) 0.51789(10) 0.0454(9) Uani 1 1 d . U . . .
F5 F 0.32167(10) 0.5939(2) 0.57946(10) 0.0430(9) Uani 1 1 d . U . . .
F6 F 0.25285(10) 0.6056(2) 0.60424(9) 0.0415(9) Uani 1 1 d . U . . .
F7 F 0.21926(10) 0.4816(2) 0.63359(10) 0.0473(9) Uani 1 1 d . U . . .
F8 F 0.18189(11) 0.3828(2) 0.58659(10) 0.0455(9) Uani 1 1 d . U . . .
O1 O 0.15497(17) 0.1622(3) 0.56190(17) 0.0782(18) Uani 1 1 d D U . . .
O2 O 0.19641(16) 0.1139(3) 0.52756(19) 0.085(2) Uani 1 1 d D U . . .
C1 C 0.1687(2) 0.1074(4) 0.5453(2) 0.0523(17) Uani 1 1 d D U . . .
C2 C 0.1499(7) 0.0245(10) 0.5456(7) 0.087(5) Uani 0.218(11) 1 d D U P A 1
C3 C 0.1775(11) -0.0284(16) 0.5674(12) 0.093(8) Uani 0.218(11) 1 d D U P A 1
H3A H 0.201663 -0.030391 0.556378 0.139 Uiso 0.218(11) 1 calc R U P A 1
H3B H 0.181815 -0.006461 0.591539 0.139 Uiso 0.218(11) 1 calc R U P A 1
H3C H 0.166983 -0.082744 0.568609 0.139 Uiso 0.218(11) 1 calc R U P A 1
C4 C 0.1450(13) -0.006(2) 0.5074(8) 0.094(7) Uani 0.218(11) 1 d D U P A 1
H4A H 0.127030 0.028682 0.493346 0.141 Uiso 0.218(11) 1 calc R U P A 1
H4B H 0.169671 -0.004956 0.497137 0.141 Uiso 0.218(11) 1 calc R U P A 1
H4C H 0.135263 -0.061073 0.507090 0.141 Uiso 0.218(11) 1 calc R U P A 1
C5 C 0.1118(9) 0.030(2) 0.5611(13) 0.097(8) Uani 0.218(11) 1 d D U P A 1
H5A H 0.094913 0.065324 0.546095 0.145 Uiso 0.218(11) 1 calc R U P A 1
H5B H 0.100553 -0.023192 0.562217 0.145 Uiso 0.218(11) 1 calc R U P A 1
H5C H 0.115385 0.053091 0.585147 0.145 Uiso 0.218(11) 1 calc R U P A 1
O3 O 0.15117(15) 0.3078(4) 0.52574(14) 0.0668(15) Uani 1 1 d D U . . .
O4 O 0.19009(14) 0.2562(4) 0.48951(14) 0.0688(15) Uani 1 1 d D U . . .
C6 C 0.16020(19) 0.2919(4) 0.49591(17) 0.0476(16) Uani 1 1 d D U . . .
C7 C 0.1312(5) 0.3188(14) 0.4659(5) 0.071(4) Uani 0.35(3) 1 d D U P B 1
C8 C 0.1491(11) 0.320(3) 0.4312(7) 0.084(7) Uani 0.35(3) 1 d D U P B 1
H8A H 0.159686 0.266824 0.426656 0.125 Uiso 0.35(3) 1 calc R U P B 1
H8B H 0.129832 0.333693 0.411935 0.125 Uiso 0.35(3) 1 calc R U P B 1
H8C H 0.169503 0.360067 0.432203 0.125 Uiso 0.35(3) 1 calc R U P B 1
C9 C 0.0989(8) 0.257(2) 0.4648(10) 0.083(7) Uani 0.35(3) 1 d D U P B 1
H9A H 0.087437 0.256435 0.487568 0.125 Uiso 0.35(3) 1 calc R U P B 1
H9B H 0.079480 0.270495 0.445670 0.125 Uiso 0.35(3) 1 calc R U P B 1
H9C H 0.109138 0.203154 0.460288 0.125 Uiso 0.35(3) 1 calc R U P B 1
C10 C 0.1144(10) 0.4003(17) 0.4739(9) 0.070(6) Uani 0.35(3) 1 d D U P B 1
H10A H 0.102902 0.397937 0.496685 0.106 Uiso 0.35(3) 1 calc R U P B 1
H10B H 0.134557 0.440936 0.475246 0.106 Uiso 0.35(3) 1 calc R U P B 1
H10C H 0.094887 0.414562 0.454978 0.106 Uiso 0.35(3) 1 calc R U P B 1
O5 O 0.24077(15) 0.1406(4) 0.47500(17) 0.0802(18) Uani 1 1 d D U . . .
O6 O 0.30248(13) 0.1575(3) 0.46951(13) 0.0513(12) Uani 1 1 d D U . . .
C11 C 0.2709(2) 0.1262(4) 0.4613(2) 0.0566(19) Uani 1 1 d D U . . .
C12 C 0.2686(2) 0.0658(4) 0.4303(2) 0.069(2) Uani 1 1 d D U . . .
C13 C 0.2635(5) 0.1145(6) 0.3973(2) 0.160(6) Uani 1 1 d D U . . .
H13A H 0.285234 0.150707 0.396073 0.240 Uiso 1 1 calc R U . . .
H13B H 0.261766 0.078744 0.376599 0.240 Uiso 1 1 calc R U . . .
H13C H 0.240065 0.146069 0.397476 0.240 Uiso 1 1 calc R U . . .
C14 C 0.3049(3) 0.0149(6) 0.4330(3) 0.119(4) Uani 1 1 d D U . . .
H14A H 0.306556 -0.015580 0.455332 0.178 Uiso 1 1 calc R U . . .
H14B H 0.304333 -0.022477 0.412916 0.178 Uiso 1 1 calc R U . . .
H14C H 0.327175 0.050061 0.432595 0.178 Uiso 1 1 calc R U . . .
C15 C 0.2356(3) 0.0086(5) 0.4334(3) 0.097(3) Uani 1 1 d D U . . .
H15A H 0.239790 -0.022572 0.455365 0.145 Uiso 1 1 calc R U . . .
H15B H 0.211954 0.039457 0.433818 0.145 Uiso 1 1 calc R U . . .
H15C H 0.233655 -0.027868 0.412942 0.145 Uiso 1 1 calc R U . . .
O7 O 0.27043(14) 0.1424(3) 0.54593(16) 0.0655(15) Uani 1 1 d D U . . .
O8 O 0.32678(13) 0.1960(3) 0.53867(13) 0.0491(12) Uani 1 1 d D U . . .
C16 C 0.3055(2) 0.1475(4) 0.55285(18) 0.0481(17) Uani 1 1 d D U . . .
C17 C 0.3229(2) 0.0860(4) 0.5795(2) 0.067(2) Uani 1 1 d D U . . .
C18 C 0.3063(3) 0.1001(6) 0.6149(2) 0.101(3) Uani 1 1 d D U . . .
H18A H 0.278538 0.095474 0.611798 0.152 Uiso 1 1 calc R U . . .
H18B H 0.316433 0.059884 0.632171 0.152 Uiso 1 1 calc R U . . .
H18C H 0.313285 0.153949 0.623680 0.152 Uiso 1 1 calc R U . . .
C19 C 0.3660(2) 0.0927(5) 0.5833(3) 0.085(3) Uani 1 1 d D U . . .
H19A H 0.376008 0.083373 0.560114 0.127 Uiso 1 1 calc R U . . .
H19B H 0.373389 0.146488 0.591809 0.127 Uiso 1 1 calc R U . . .
H19C H 0.376537 0.052423 0.600300 0.127 Uiso 1 1 calc R U . . .
C20 C 0.3102(3) 0.0041(4) 0.5649(3) 0.083(3) Uani 1 1 d D U . . .
H20A H 0.320837 -0.005051 0.542042 0.124 Uiso 1 1 calc R U . . .
H20B H 0.319195 -0.037898 0.581742 0.124 Uiso 1 1 calc R U . . .
H20C H 0.282347 0.002425 0.561505 0.124 Uiso 1 1 calc R U . . .
O9 O 0.36976(13) 0.2351(3) 0.48400(13) 0.0523(12) Uani 1 1 d D U . . .
O10 O 0.39234(14) 0.3579(3) 0.47415(13) 0.0522(12) Uani 1 1 d D U . . .
C21 C 0.39479(18) 0.2826(4) 0.47460(18) 0.0460(16) Uani 1 1 d D U . . .
C22 C 0.43142(19) 0.2453(4) 0.46328(19) 0.0537(18) Uani 1 1 d D U . . .
C23 C 0.4495(3) 0.1997(6) 0.4946(2) 0.088(3) Uani 1 1 d D U . . .
H23A H 0.456267 0.237131 0.514171 0.131 Uiso 1 1 calc R U . . .
H23B H 0.431512 0.159681 0.502314 0.131 Uiso 1 1 calc R U . . .
H23C H 0.472470 0.172607 0.487832 0.131 Uiso 1 1 calc R U . . .
C24 C 0.4583(3) 0.3116(5) 0.4528(3) 0.092(3) Uani 1 1 d D U . . .
H24A H 0.446423 0.341256 0.432404 0.138 Uiso 1 1 calc R U . . .
H24B H 0.463424 0.348492 0.472910 0.138 Uiso 1 1 calc R U . . .
H24C H 0.482195 0.287705 0.446529 0.138 Uiso 1 1 calc R U . . .
C25 C 0.4204(3) 0.1907(6) 0.4323(3) 0.099(3) Uani 1 1 d D U . . .
H25A H 0.408729 0.222413 0.412474 0.149 Uiso 1 1 calc R U . . .
H25B H 0.443091 0.163467 0.424975 0.149 Uiso 1 1 calc R U . . .
H25C H 0.402133 0.150542 0.439457 0.149 Uiso 1 1 calc R U . . .
O11 O 0.30783(14) 0.3098(3) 0.44838(12) 0.0527(12) Uani 1 1 d D U . . .
O12 O 0.32437(15) 0.4381(3) 0.45451(13) 0.0549(13) Uani 1 1 d D U . . .
C26 C 0.3102(2) 0.3794(4) 0.43718(17) 0.0521(17) Uani 1 1 d D U . . .
C27 C 0.2917(6) 0.3921(9) 0.3995(3) 0.074(4) Uani 0.58(3) 1 d D U P C 1
C28 C 0.2977(10) 0.4767(10) 0.3872(8) 0.090(6) Uani 0.58(3) 1 d D U P C 1
H28A H 0.286289 0.514283 0.403324 0.135 Uiso 0.58(3) 1 calc R U P C 1
H28B H 0.324980 0.487530 0.387304 0.135 Uiso 0.58(3) 1 calc R U P C 1
H28C H 0.285603 0.483541 0.363096 0.135 Uiso 0.58(3) 1 calc R U P C 1
C29 C 0.3091(9) 0.3315(11) 0.3751(4) 0.100(6) Uani 0.58(3) 1 d D U P C 1
H29A H 0.304783 0.276935 0.383618 0.149 Uiso 0.58(3) 1 calc R U P C 1
H29B H 0.297068 0.337375 0.350844 0.149 Uiso 0.58(3) 1 calc R U P C 1
H29C H 0.336446 0.341365 0.375052 0.149 Uiso 0.58(3) 1 calc R U P C 1
C30 C 0.2492(5) 0.3736(13) 0.3999(6) 0.089(5) Uani 0.58(3) 1 d D U P C 1
H30A H 0.245952 0.318202 0.407972 0.133 Uiso 0.58(3) 1 calc R U P C 1
H30B H 0.237811 0.410638 0.416199 0.133 Uiso 0.58(3) 1 calc R U P C 1
H30C H 0.236765 0.380002 0.375935 0.133 Uiso 0.58(3) 1 calc R U P C 1
O13 O 0.38898(14) 0.5186(3) 0.47278(14) 0.0571(13) Uani 1 1 d D U . . .
O14 O 0.3799(2) 0.6340(3) 0.4995(2) 0.100(2) Uani 1 1 d D U . . .
C31 C 0.3918(2) 0.5923(4) 0.4752(2) 0.067(2) Uani 1 1 d D U . . .
C32 C 0.4121(2) 0.6366(5) 0.4472(2) 0.082(3) Uani 1 1 d D U . . .
C33 C 0.4244(3) 0.5790(5) 0.4195(2) 0.086(3) Uani 1 1 d D U . . .
H33A H 0.402028 0.552343 0.407838 0.128 Uiso 1 1 calc R U . . .
H33B H 0.437712 0.608650 0.401817 0.128 Uiso 1 1 calc R U . . .
H33C H 0.441576 0.538691 0.430975 0.128 Uiso 1 1 calc R U . . .
C34 C 0.3840(3) 0.6973(7) 0.4299(4) 0.142(5) Uani 1 1 d D U . . .
H34A H 0.376062 0.734586 0.448003 0.213 Uiso 1 1 calc R U . . .
H34B H 0.396094 0.727404 0.411583 0.213 Uiso 1 1 calc R U . . .
H34C H 0.361623 0.668901 0.419010 0.213 Uiso 1 1 calc R U . . .
C35 C 0.4466(3) 0.6783(6) 0.4655(3) 0.107(4) Uani 1 1 d D U . . .
H35A H 0.438423 0.715631 0.483397 0.161 Uiso 1 1 calc R U . . .
H35B H 0.463789 0.638088 0.476967 0.161 Uiso 1 1 calc R U . . .
H35C H 0.459925 0.708047 0.447809 0.161 Uiso 1 1 calc R U . . .
O15 O 0.39914(13) 0.4366(3) 0.53649(13) 0.0509(12) Uani 1 1 d D U . . .
O16 O 0.39379(14) 0.5526(3) 0.56391(18) 0.0823(19) Uani 1 1 d D U . . .
C36 C 0.41017(18) 0.4879(4) 0.55910(19) 0.0514(17) Uani 1 1 d D U . . .
C37 C 0.44828(19) 0.4736(4) 0.5802(2) 0.0597(19) Uani 1 1 d D U . . .
C38 C 0.4628(2) 0.3894(4) 0.5745(2) 0.064(2) Uani 1 1 d D U . . .
H38A H 0.487261 0.382033 0.588308 0.096 Uiso 1 1 calc R U . . .
H38B H 0.444401 0.350284 0.582209 0.096 Uiso 1 1 calc R U . . .
H38C H 0.466056 0.381339 0.549166 0.096 Uiso 1 1 calc R U . . .
C39 C 0.4437(3) 0.4880(6) 0.6195(2) 0.086(3) Uani 1 1 d D U . . .
H39A H 0.434328 0.542692 0.622793 0.130 Uiso 1 1 calc R U . . .
H39B H 0.425530 0.449269 0.627860 0.130 Uiso 1 1 calc R U . . .
H39C H 0.468387 0.481363 0.633125 0.130 Uiso 1 1 calc R U . . .
C40 C 0.4758(2) 0.5350(5) 0.5667(3) 0.076(3) Uani 1 1 d D U . . .
H40A H 0.466255 0.589308 0.570436 0.114 Uiso 1 1 calc R U . . .
H40B H 0.500857 0.528643 0.579648 0.114 Uiso 1 1 calc R U . . .
H40C H 0.478049 0.526369 0.541221 0.114 Uiso 1 1 calc R U . . .
O17 O 0.37471(17) 0.7073(3) 0.56182(19) 0.087(2) Uani 1 1 d D U . . .
O18 O 0.33742(15) 0.7515(3) 0.60161(13) 0.0566(13) Uani 1 1 d D U . . .
C41 C 0.3681(2) 0.7504(4) 0.5880(2) 0.0526(18) Uani 1 1 d D U . . .
C42 C 0.3994(2) 0.8083(4) 0.6012(2) 0.074(2) Uani 1 1 d D U . . .
C43 C 0.4325(3) 0.7593(6) 0.6174(4) 0.126(5) Uani 1 1 d D U . . .
H43A H 0.453147 0.795375 0.626065 0.190 Uiso 1 1 calc R U . . .
H43B H 0.424252 0.727509 0.637189 0.190 Uiso 1 1 calc R U . . .
H43C H 0.441505 0.723277 0.599306 0.190 Uiso 1 1 calc R U . . .
C44 C 0.4090(4) 0.8591(7) 0.5694(3) 0.125(4) Uani 1 1 d D U . . .
H44A H 0.386365 0.889192 0.560232 0.187 Uiso 1 1 calc R U . . .
H44B H 0.429441 0.896801 0.576816 0.187 Uiso 1 1 calc R U . . .
H44C H 0.417250 0.823959 0.550648 0.187 Uiso 1 1 calc R U . . .
C45 C 0.3852(3) 0.8638(5) 0.6296(3) 0.094(3) Uani 1 1 d D U . . .
H45A H 0.363779 0.895730 0.619191 0.141 Uiso 1 1 calc R U . . .
H45B H 0.376996 0.831477 0.649241 0.141 Uiso 1 1 calc R U . . .
H45C H 0.405858 0.899768 0.638480 0.141 Uiso 1 1 calc R U . . .
O19 O 0.31070(18) 0.6749(3) 0.51579(14) 0.0685(15) Uani 1 1 d D U . . .
O20 O 0.27315(14) 0.7160(3) 0.55550(13) 0.0547(13) Uani 1 1 d D U . . .
C46 C 0.2840(2) 0.7156(4) 0.52533(18) 0.0498(16) Uani 1 1 d D U . . .
C47 C 0.2700(6) 0.7629(12) 0.4919(4) 0.060(5) Uani 0.233(11) 1 d D U P D 1
C48 C 0.2317(7) 0.7949(18) 0.4978(8) 0.059(6) Uani 0.233(11) 1 d D U P D 1
H48A H 0.233769 0.832459 0.517866 0.088 Uiso 0.233(11) 1 calc R U P D 1
H48B H 0.221193 0.822979 0.476365 0.088 Uiso 0.233(11) 1 calc R U P D 1
H48C H 0.214830 0.750442 0.503072 0.088 Uiso 0.233(11) 1 calc R U P D 1
C49 C 0.3003(8) 0.8251(16) 0.4841(8) 0.072(7) Uani 0.233(11) 1 d D U P D 1
H49A H 0.324276 0.797626 0.480670 0.108 Uiso 0.233(11) 1 calc R U P D 1
H49B H 0.291852 0.855040 0.462558 0.108 Uiso 0.233(11) 1 calc R U P D 1
H49C H 0.304065 0.862325 0.504216 0.108 Uiso 0.233(11) 1 calc R U P D 1
C50 C 0.2684(9) 0.7037(17) 0.4607(6) 0.056(7) Uani 0.233(11) 1 d D U P D 1
H50A H 0.294122 0.683856 0.457596 0.083 Uiso 0.233(11) 1 calc R U P D 1
H50B H 0.251930 0.658389 0.465658 0.083 Uiso 0.233(11) 1 calc R U P D 1
H50C H 0.258293 0.730926 0.438951 0.083 Uiso 0.233(11) 1 calc R U P D 1
O21 O 0.26731(16) 0.7638(3) 0.62303(14) 0.0600(14) Uani 1 1 d D U . . .
O22 O 0.23553(14) 0.7033(3) 0.66354(14) 0.0555(13) Uani 1 1 d D U . . .
C51 C 0.2477(2) 0.7646(4) 0.64918(19) 0.0506(17) Uani 1 1 d D U . . .
C52 C 0.2375(4) 0.8450(7) 0.6655(4) 0.066(3) Uani 0.493(11) 1 d D U P E 1
C53 C 0.2454(7) 0.8377(11) 0.7055(4) 0.091(5) Uani 0.493(11) 1 d D U P E 1
H53A H 0.230301 0.793719 0.714282 0.136 Uiso 0.493(11) 1 calc R U P E 1
H53B H 0.272540 0.826668 0.711273 0.136 Uiso 0.493(11) 1 calc R U P E 1
H53C H 0.238650 0.888123 0.716857 0.136 Uiso 0.493(11) 1 calc R U P E 1
C54 C 0.1948(4) 0.8596(11) 0.6567(6) 0.093(5) Uani 0.493(11) 1 d D U P E 1
H54A H 0.180327 0.815671 0.666413 0.139 Uiso 0.493(11) 1 calc R U P E 1
H54B H 0.187554 0.910586 0.667289 0.139 Uiso 0.493(11) 1 calc R U P E 1
H54C H 0.189293 0.861951 0.630878 0.139 Uiso 0.493(11) 1 calc R U P E 1
C55 C 0.2601(6) 0.9118(9) 0.6509(6) 0.089(5) Uani 0.493(11) 1 d D U P E 1
H55A H 0.254340 0.915042 0.625079 0.133 Uiso 0.493(11) 1 calc R U P E 1
H55B H 0.253401 0.962788 0.661804 0.133 Uiso 0.493(11) 1 calc R U P E 1
H55C H 0.287291 0.901332 0.656220 0.133 Uiso 0.493(11) 1 calc R U P E 1
O23 O 0.31635(14) 0.6424(3) 0.64802(12) 0.0558(13) Uani 1 1 d D U . . .
O24 O 0.27668(14) 0.5600(3) 0.67277(12) 0.0501(12) Uani 1 1 d D U . . .
C56 C 0.30823(19) 0.5913(4) 0.67115(17) 0.0466(16) Uani 1 1 d D U . . .
C57 C 0.34089(19) 0.5710(4) 0.69851(18) 0.0569(18) Uani 1 1 d D U . . .
C58 C 0.3270(2) 0.5203(5) 0.72804(19) 0.070(2) Uani 1 1 d D U . . .
H58A H 0.308209 0.550707 0.740329 0.105 Uiso 1 1 calc R U . . .
H58B H 0.315249 0.471131 0.717992 0.105 Uiso 1 1 calc R U . . .
H58C H 0.348534 0.506241 0.744965 0.105 Uiso 1 1 calc R U . . .
C59 C 0.3584(2) 0.6505(4) 0.7129(2) 0.069(2) Uani 1 1 d D U . . .
H59A H 0.367148 0.681950 0.693190 0.103 Uiso 1 1 calc R U . . .
H59B H 0.339231 0.681128 0.724555 0.103 Uiso 1 1 calc R U . . .
H59C H 0.380040 0.638898 0.730139 0.103 Uiso 1 1 calc R U . . .
C60 C 0.3702(2) 0.5261(6) 0.6786(3) 0.085(3) Uani 1 1 d D U . . .
H60A H 0.378650 0.560427 0.659706 0.128 Uiso 1 1 calc R U . . .
H60B H 0.392040 0.512121 0.695205 0.128 Uiso 1 1 calc R U . . .
H60C H 0.358754 0.477010 0.668232 0.128 Uiso 1 1 calc R U . . .
O25 O 0.20325(14) 0.5732(3) 0.69144(14) 0.0561(13) Uani 1 1 d D U . . .
O26 O 0.15824(15) 0.4817(3) 0.67730(15) 0.0662(15) Uani 1 1 d D U . . .
C61 C 0.1755(2) 0.5305(4) 0.69831(19) 0.0565(18) Uani 1 1 d D U . . .
C62 C 0.1612(2) 0.5411(5) 0.7351(2) 0.072(2) Uani 1 1 d D U . . .
C63 C 0.1519(3) 0.4594(5) 0.7497(2) 0.079(3) Uani 1 1 d D U . . .
H63A H 0.133045 0.432693 0.733174 0.119 Uiso 1 1 calc R U . . .
H63B H 0.175074 0.426778 0.752459 0.119 Uiso 1 1 calc R U . . .
H63C H 0.141544 0.465827 0.772835 0.119 Uiso 1 1 calc R U . . .
C64 C 0.1247(3) 0.5904(6) 0.7288(3) 0.101(3) Uani 1 1 d D U . . .
H64A H 0.106346 0.560812 0.712829 0.151 Uiso 1 1 calc R U . . .
H64B H 0.113899 0.600000 0.751485 0.151 Uiso 1 1 calc R U . . .
H64C H 0.130539 0.641922 0.717882 0.151 Uiso 1 1 calc R U . . .
C65 C 0.1902(3) 0.5850(7) 0.7596(2) 0.117(4) Uani 1 1 d D U . . .
H65A H 0.195533 0.637476 0.749380 0.176 Uiso 1 1 calc R U . . .
H65B H 0.180165 0.592449 0.782833 0.176 Uiso 1 1 calc R U . . .
H65C H 0.213694 0.553400 0.762457 0.176 Uiso 1 1 calc R U . . .
O27 O 0.18006(13) 0.6294(3) 0.62312(14) 0.0553(13) Uani 1 1 d D U . . .
O28 O 0.14555(14) 0.5229(3) 0.60361(14) 0.0591(13) Uani 1 1 d D U . . .
C66 C 0.15181(19) 0.5969(4) 0.6060(2) 0.0526(17) Uani 1 1 d D U . . .
C67 C 0.1230(5) 0.6569(11) 0.5893(6) 0.070(5) Uani 0.270(13) 1 d D U P F 1
C68 C 0.1192(10) 0.642(2) 0.5499(5) 0.086(7) Uani 0.270(13) 1 d D U P F 1
H68A H 0.111003 0.586860 0.545150 0.129 Uiso 0.270(13) 1 calc R U P F 1
H68B H 0.100258 0.679355 0.538546 0.129 Uiso 0.270(13) 1 calc R U P F 1
H68C H 0.143775 0.651401 0.540184 0.129 Uiso 0.270(13) 1 calc R U P F 1
C69 C 0.0860(6) 0.643(2) 0.6066(10) 0.082(7) Uani 0.270(13) 1 d D U P F 1
H69A H 0.089985 0.652830 0.632166 0.123 Uiso 0.270(13) 1 calc R U P F 1
H69B H 0.066270 0.678834 0.596024 0.123 Uiso 0.270(13) 1 calc R U P F 1
H69C H 0.077839 0.586751 0.602591 0.123 Uiso 0.270(13) 1 calc R U P F 1
C70 C 0.1357(8) 0.7434(11) 0.5962(10) 0.079(7) Uani 0.270(13) 1 d D U P F 1
H70A H 0.138327 0.753493 0.621878 0.118 Uiso 0.270(13) 1 calc R U P F 1
H70B H 0.160295 0.752196 0.586416 0.118 Uiso 0.270(13) 1 calc R U P F 1
H70C H 0.116778 0.780149 0.584778 0.118 Uiso 0.270(13) 1 calc R U P F 1
O29 O 0.11811(15) 0.3807(3) 0.62812(15) 0.0656(15) Uani 1 1 d D U . . .
O30 O 0.11812(16) 0.2873(4) 0.58725(17) 0.0812(18) Uani 1 1 d D U . . .
C71 C 0.10204(19) 0.3298(5) 0.6083(2) 0.0548(18) Uani 1 1 d D U . . .
C72 C 0.0593(2) 0.3192(5) 0.6086(2) 0.070(2) Uani 1 1 d D U . . .
C73 C 0.0410(3) 0.3778(7) 0.5821(3) 0.111(4) Uani 1 1 d D U . . .
H73A H 0.049075 0.365710 0.558380 0.167 Uiso 1 1 calc R U . . .
H73B H 0.013291 0.373245 0.581651 0.167 Uiso 1 1 calc R U . . .
H73C H 0.048794 0.432552 0.588838 0.167 Uiso 1 1 calc R U . . .
C74 C 0.0487(3) 0.2325(6) 0.5981(4) 0.135(5) Uani 1 1 d D U . . .
H74A H 0.060908 0.195458 0.615663 0.202 Uiso 1 1 calc R U . . .
H74B H 0.021053 0.226007 0.597187 0.202 Uiso 1 1 calc R U . . .
H74C H 0.057465 0.220788 0.574618 0.202 Uiso 1 1 calc R U . . .
C75 C 0.0472(3) 0.3370(7) 0.6452(2) 0.101(3) Uani 1 1 d D U . . .
H75A H 0.059265 0.298496 0.662261 0.152 Uiso 1 1 calc R U . . .
H75B H 0.054986 0.391622 0.652189 0.152 Uiso 1 1 calc R U . . .
H75C H 0.019482 0.332315 0.645002 0.152 Uiso 1 1 calc R U . . .
O31 O 0.19086(15) 0.3370(3) 0.65880(13) 0.0581(13) Uani 1 1 d D U . . .
O32 O 0.18620(19) 0.2353(3) 0.62122(14) 0.0718(16) Uani 1 1 d D U . . .
C76 C 0.1918(2) 0.2644(4) 0.65150(18) 0.0509(17) Uani 1 1 d D U . . .
C77 C 0.1971(2) 0.2037(4) 0.68191(19) 0.067(2) Uani 1 1 d D U . . .
C78 C 0.1575(3) 0.1702(7) 0.6862(3) 0.112(4) Uani 1 1 d D U . . .
H78A H 0.140892 0.213466 0.693232 0.168 Uiso 1 1 calc R U . . .
H78B H 0.147090 0.147208 0.663525 0.168 Uiso 1 1 calc R U . . .
H78C H 0.159162 0.128289 0.704474 0.168 Uiso 1 1 calc R U . . .
C79 C 0.2135(3) 0.2428(6) 0.7157(2) 0.081(3) Uani 1 1 d D U . . .
H79A H 0.196522 0.285965 0.722346 0.121 Uiso 1 1 calc R U . . .
H79B H 0.216040 0.202729 0.734775 0.121 Uiso 1 1 calc R U . . .
H79C H 0.238552 0.265286 0.712058 0.121 Uiso 1 1 calc R U . . .
C80 C 0.2226(4) 0.1372(6) 0.6711(3) 0.117(4) Uani 1 1 d D U . . .
H80A H 0.211478 0.112514 0.649040 0.175 Uiso 1 1 calc R U . . .
H80B H 0.247697 0.159144 0.667193 0.175 Uiso 1 1 calc R U . . .
H80C H 0.225184 0.096587 0.689910 0.175 Uiso 1 1 calc R U . . .
O33 O 0.16516(17) 0.6107(3) 0.39130(13) 0.0666(15) Uani 1 1 d . U . . .
O34 O 0.1763(2) 0.7404(3) 0.40130(16) 0.088(2) Uani 1 1 d . U . . .
O35 O 0.42848(14) 0.2549(3) 0.68808(14) 0.0589(14) Uani 1 1 d . U . . .
O36 O 0.43552(17) 0.3867(3) 0.69867(18) 0.0823(19) Uani 1 1 d . U . . .
N1 N 0.25299(18) 0.4319(4) 0.57331(17) 0.0657(19) Uani 1 1 d . U . . .
H1A H 0.247289 0.470887 0.588928 0.079 Uiso 1 1 calc R U . . .
H1B H 0.235051 0.392844 0.574274 0.079 Uiso 1 1 calc R U . . .
N2 N 0.11462(16) 0.7860(4) 0.30409(15) 0.0641(18) Uani 1 1 d D U . . .
N3 N 0.11018(15) 0.6460(4) 0.29516(15) 0.0614(18) Uani 1 1 d D U . . .
N4 N 0.53619(16) 0.2135(3) 0.73610(15) 0.0473(14) Uani 1 1 d . U . . .
N5 N 0.54364(18) 0.3524(4) 0.74328(18) 0.0591(17) Uani 1 1 d . U . . .
C81 C 0.10370(16) 0.7209(4) 0.28559(19) 0.068(2) Uani 1 1 d D U . . .
H81 H 0.089839 0.729338 0.263252 0.081 Uiso 1 1 calc R U . . .
C82 C 0.13398(16) 0.7738(4) 0.33532(17) 0.060(2) Uani 1 1 d D U . . .
H82 H 0.142309 0.818781 0.349359 0.072 Uiso 1 1 calc R U . . .
C83 C 0.14224(14) 0.6981(4) 0.34777(17) 0.0541(19) Uani 1 1 d D U . . .
C84 C 0.12974(15) 0.6355(5) 0.32673(17) 0.062(2) Uani 1 1 d D U . . .
H84 H 0.135119 0.582287 0.334773 0.074 Uiso 1 1 calc R U . . .
C85 C 0.1638(2) 0.6881(5) 0.3826(2) 0.063(2) Uani 1 1 d . U . . .
C86 C 0.1784(2) 0.5855(2) 0.42596(17) 0.0569(18) Uani 1 1 d D U . . .
C87 C 0.2156(3) 0.5719(5) 0.4344(2) 0.066(3) Uani 0.757(10) 1 d D U P G 1
H87 H 0.233488 0.579258 0.417198 0.079 Uiso 0.757(10) 1 calc R U P G 1
C88 C 0.2275(3) 0.5471(5) 0.4686(2) 0.065(3) Uani 0.757(10) 1 d D U P G 1
H88 H 0.253711 0.537395 0.474995 0.078 Uiso 0.757(10) 1 calc R U P G 1
C89 C 0.20156(17) 0.5366(3) 0.49301(17) 0.0566(18) Uani 1 1 d D U . . .
C90 C 0.1639(2) 0.5509(5) 0.4840(2) 0.071(3) Uani 0.757(10) 1 d D U P G 1
H90 H 0.145876 0.543658 0.501094 0.085 Uiso 0.757(10) 1 calc R U P G 1
C91 C 0.1518(3) 0.5757(5) 0.4500(2) 0.073(3) Uani 0.757(10) 1 d D U P G 1
H91 H 0.125647 0.585672 0.443430 0.088 Uiso 0.757(10) 1 calc R U P G 1
C92 C 0.2120(2) 0.5097(4) 0.5311(2) 0.078(3) Uani 1 1 d . U . . .
H92A H 0.212690 0.557593 0.546703 0.093 Uiso 1 1 calc R U . . .
H92B H 0.191625 0.474009 0.538471 0.093 Uiso 1 1 calc R U . . .
C93 C 0.2487(2) 0.4670(4) 0.53746(17) 0.0443(17) Uani 1 1 d . U . . .
H93A H 0.250189 0.423809 0.519576 0.053 Uiso 1 1 calc R U . . .
H93B H 0.269863 0.504994 0.534630 0.053 Uiso 1 1 calc R U . . .
C94 C 0.28940(19) 0.3973(4) 0.58618(18) 0.0419(16) Uani 1 1 d . U . . .
H94A H 0.308096 0.441043 0.591214 0.050 Uiso 1 1 calc R U . . .
H94B H 0.298802 0.362781 0.567418 0.050 Uiso 1 1 calc R U . . .
C95 C 0.2865(2) 0.3490(5) 0.6188(2) 0.064(2) Uani 1 1 d . U . . .
H95A H 0.270677 0.301124 0.612737 0.077 Uiso 1 1 calc R U . . .
H95B H 0.273292 0.381321 0.636068 0.077 Uiso 1 1 calc R U . . .
C96 C 0.3244(2) 0.3215(4) 0.63655(19) 0.0486(17) Uani 1 1 d . U . . .
C97 C 0.3559(2) 0.3100(5) 0.6180(2) 0.0542(19) Uani 1 1 d . U . . .
H97 H 0.353945 0.317703 0.592995 0.065 Uiso 1 1 calc R U . . .
C98 C 0.3901(2) 0.2875(4) 0.6350(2) 0.0543(18) Uani 1 1 d . U . . .
H98 H 0.411878 0.281406 0.622090 0.065 Uiso 1 1 calc R U . . .
C99 C 0.3922(2) 0.2743(4) 0.6702(2) 0.0532(18) Uani 1 1 d . U . . .
C100 C 0.3614(2) 0.2818(5) 0.6899(2) 0.0563(19) Uani 1 1 d . U . . .
H100 H 0.363432 0.270853 0.714659 0.068 Uiso 1 1 calc R U . . .
C101 C 0.3275(2) 0.3056(5) 0.6726(2) 0.0536(18) Uani 1 1 d . U . . .
H101 H 0.305761 0.311236 0.685636 0.064 Uiso 1 1 calc R U . . .
C102 C 0.4470(2) 0.3200(5) 0.6999(2) 0.059(2) Uani 1 1 d . U . . .
C103 C 0.4863(2) 0.3012(4) 0.7164(2) 0.0531(18) Uani 1 1 d . U . . .
C104 C 0.5088(2) 0.3626(5) 0.7275(2) 0.061(2) Uani 1 1 d . U . . .
H104 H 0.499491 0.415783 0.723833 0.073 Uiso 1 1 calc R U . . .
C105 C 0.5556(2) 0.2791(4) 0.7471(2) 0.055(2) Uani 1 1 d . U . . .
H105 H 0.580238 0.271328 0.758654 0.066 Uiso 1 1 calc R U . . .
C106 C 0.5009(2) 0.2248(4) 0.72064(19) 0.0483(17) Uani 1 1 d . U . . .
H106 H 0.485923 0.179896 0.712587 0.058 Uiso 1 1 calc R U . . .
O37 O 0.14552(17) 0.9445(4) 0.27427(19) 0.0918(19) Uani 1 1 d D U . . .
O38 O 0.12411(16) 1.0573(4) 0.2492(2) 0.092(2) Uani 1 1 d D U . . .
C107 C 0.1507(2) 1.0107(6) 0.2592(3) 0.096(3) Uani 1 1 d D U . . .
C108 C 0.1908(3) 1.0359(9) 0.2504(4) 0.110(4) Uani 0.644(13) 1 d D U P H 1
C109 C 0.1942(5) 1.0116(13) 0.2120(4) 0.133(6) Uani 0.644(13) 1 d D U P H 1
H10G H 0.174970 1.040229 0.196575 0.200 Uiso 0.644(13) 1 calc R U P H 1
H10H H 0.219600 1.025425 0.205188 0.200 Uiso 0.644(13) 1 calc R U P H 1
H10I H 0.190165 0.953596 0.209466 0.200 Uiso 0.644(13) 1 calc R U P H 1
C110 C 0.1959(5) 1.1263(8) 0.2531(7) 0.126(6) Uani 0.644(13) 1 d D U P H 1
H11A H 0.176400 1.152899 0.237183 0.190 Uiso 0.644(13) 1 calc R U P H 1
H11B H 0.193310 1.143488 0.277627 0.190 Uiso 0.644(13) 1 calc R U P H 1
H11C H 0.221163 1.140951 0.246228 0.190 Uiso 0.644(13) 1 calc R U P H 1
C111 C 0.2203(4) 0.9921(12) 0.2746(5) 0.115(5) Uani 0.644(13) 1 d D U P H 1
H11D H 0.217895 1.008180 0.299266 0.173 Uiso 0.644(13) 1 calc R U P H 1
H11E H 0.216364 0.934054 0.272183 0.173 Uiso 0.644(13) 1 calc R U P H 1
H11F H 0.245799 1.005882 0.267905 0.173 Uiso 0.644(13) 1 calc R U P H 1
O39 O 0.1019(2) 0.9538(4) 0.33068(15) 0.093(2) Uani 1 1 d D U . . .
O40 O 0.0882(2) 1.0745(4) 0.30953(17) 0.095(2) Uani 1 1 d D U . . .
C112 C 0.0987(3) 1.0281(5) 0.3339(2) 0.088(3) Uani 1 1 d D U . . .
C113 C 0.1089(4) 1.0637(8) 0.3706(3) 0.109(4) Uani 0.716(17) 1 d D U P I 1
C114 C 0.1310(6) 1.0066(10) 0.3950(4) 0.127(6) Uani 0.716(17) 1 d D U P I 1
H11G H 0.136899 1.032218 0.418168 0.191 Uiso 0.716(17) 1 calc R U P I 1
H11H H 0.115857 0.958063 0.398012 0.191 Uiso 0.716(17) 1 calc R U P I 1
H11I H 0.154749 0.991970 0.384794 0.191 Uiso 0.716(17) 1 calc R U P I 1
C115 C 0.0701(4) 1.0823(15) 0.3846(5) 0.137(6) Uani 0.716(17) 1 d D U P I 1
H11J H 0.056001 1.119674 0.368378 0.205 Uiso 0.716(17) 1 calc R U P I 1
H11K H 0.055590 1.032341 0.386071 0.205 Uiso 0.716(17) 1 calc R U P I 1
H11L H 0.074008 1.106556 0.408268 0.205 Uiso 0.716(17) 1 calc R U P I 1
C116 C 0.1315(6) 1.1407(11) 0.3654(5) 0.134(6) Uani 0.716(17) 1 d D U P I 1
H11M H 0.116518 1.176978 0.349407 0.202 Uiso 0.716(17) 1 calc R U P I 1
H11N H 0.137224 1.167010 0.388496 0.202 Uiso 0.716(17) 1 calc R U P I 1
H11O H 0.155382 1.127320 0.355158 0.202 Uiso 0.716(17) 1 calc R U P I 1
O41 O 0.04356(17) 0.8798(3) 0.29145(17) 0.0842(18) Uani 1 1 d D U . . .
O42 O 0.02378(16) 1.0030(3) 0.27777(17) 0.0826(17) Uani 1 1 d D U . . .
C117 C 0.0180(2) 0.9309(5) 0.2876(2) 0.074(2) Uani 1 1 d D U . . .
C118 C -0.0227(2) 0.9101(5) 0.2947(3) 0.088(3) Uani 1 1 d D U . . .
C119 C -0.0262(4) 0.9301(8) 0.3338(3) 0.126(4) Uani 1 1 d D U . . .
H11P H -0.007920 0.897639 0.348690 0.190 Uiso 1 1 calc R U . . .
H11Q H -0.020730 0.987188 0.337935 0.190 Uiso 1 1 calc R U . . .
H11R H -0.052026 0.918100 0.339976 0.190 Uiso 1 1 calc R U . . .
C120 C -0.0306(3) 0.8215(5) 0.2872(4) 0.133(5) Uani 1 1 d D U . . .
H12A H -0.012340 0.788738 0.301899 0.199 Uiso 1 1 calc R U . . .
H12B H -0.056474 0.808417 0.292819 0.199 Uiso 1 1 calc R U . . .
H12C H -0.027877 0.810421 0.262018 0.199 Uiso 1 1 calc R U . . .
C121 C -0.0509(3) 0.9603(6) 0.2719(3) 0.101(3) Uani 1 1 d D U . . .
H12D H -0.046017 1.017433 0.276694 0.151 Uiso 1 1 calc R U . . .
H12E H -0.048234 0.949056 0.246787 0.151 Uiso 1 1 calc R U . . .
H12F H -0.076831 0.947052 0.277588 0.151 Uiso 1 1 calc R U . . .
O43 O 0.08684(18) 0.8666(3) 0.23559(13) 0.0747(17) Uani 1 1 d D U . . .
O44 O 0.06038(17) 0.9816(3) 0.21775(15) 0.0739(16) Uani 1 1 d D U . . .
C122 C 0.0698(2) 0.9102(4) 0.21285(19) 0.065(2) Uani 1 1 d D U . . .
C123 C 0.0578(3) 0.8738(5) 0.1765(2) 0.085(3) Uani 1 1 d D U . . .
C124 C 0.0757(4) 0.7922(5) 0.1723(3) 0.107(4) Uani 1 1 d D U . . .
H12G H 0.068557 0.756619 0.191367 0.161 Uiso 1 1 calc R U . . .
H12H H 0.066588 0.769434 0.149228 0.161 Uiso 1 1 calc R U . . .
H12I H 0.103399 0.797742 0.173635 0.161 Uiso 1 1 calc R U . . .
C125 C 0.0140(3) 0.8672(6) 0.1747(3) 0.116(4) Uani 1 1 d D U . . .
H12J H 0.003002 0.920705 0.177474 0.174 Uiso 1 1 calc R U . . .
H12K H 0.004523 0.844736 0.151641 0.174 Uiso 1 1 calc R U . . .
H12L H 0.006613 0.832039 0.193790 0.174 Uiso 1 1 calc R U . . .
C126 C 0.0675(4) 0.9331(7) 0.1479(3) 0.140(5) Uani 1 1 d D U . . .
H12M H 0.055206 0.984773 0.151910 0.210 Uiso 1 1 calc R U . . .
H12N H 0.095085 0.940498 0.148890 0.210 Uiso 1 1 calc R U . . .
H12O H 0.058274 0.912190 0.124484 0.210 Uiso 1 1 calc R U . . .
O45 O 0.54327(17) 0.1073(3) 0.79652(14) 0.0672(15) Uani 1 1 d D U . . .
O46 O 0.56875(16) -0.0082(3) 0.81476(14) 0.0662(15) Uani 1 1 d D U . . .
C127 C 0.5512(2) 0.0554(5) 0.81981(18) 0.0605(19) Uani 1 1 d D U . . .
C128 C 0.5384(2) 0.0713(5) 0.85683(19) 0.075(2) Uani 1 1 d D U . . .
C129 C 0.5574(3) 0.0142(6) 0.8837(2) 0.106(4) Uani 1 1 d D U . . .
H12P H 0.551379 -0.041222 0.876437 0.159 Uiso 1 1 calc R U . . .
H12Q H 0.585001 0.022158 0.884975 0.159 Uiso 1 1 calc R U . . .
H12R H 0.548149 0.024392 0.907038 0.159 Uiso 1 1 calc R U . . .
C130 C 0.4953(3) 0.0599(9) 0.8536(3) 0.125(4) Uani 1 1 d D U . . .
H13D H 0.483631 0.097655 0.836055 0.188 Uiso 1 1 calc R U . . .
H13E H 0.489198 0.004733 0.846039 0.188 Uiso 1 1 calc R U . . .
H13F H 0.485387 0.069837 0.876749 0.188 Uiso 1 1 calc R U . . .
C131 C 0.5472(3) 0.1576(5) 0.8673(3) 0.100(3) Uani 1 1 d D U . . .
H13G H 0.534601 0.193711 0.849481 0.150 Uiso 1 1 calc R U . . .
H13H H 0.537885 0.168509 0.890541 0.150 Uiso 1 1 calc R U . . .
H13I H 0.574737 0.166275 0.868477 0.150 Uiso 1 1 calc R U . . .
O47 O 0.61042(15) 0.1381(3) 0.76682(16) 0.0719(16) Uani 1 1 d D U . . .
O48 O 0.63391(15) 0.0186(3) 0.78184(15) 0.0690(15) Uani 1 1 d D U . . .
C132 C 0.6365(2) 0.0929(5) 0.7794(2) 0.066(2) Uani 1 1 d D U . . .
C133 C 0.6761(3) 0.1271(7) 0.7900(4) 0.084(3) Uani 0.714(12) 1 d D U P J 1
C134 C 0.6916(4) 0.1557(9) 0.7560(4) 0.105(4) Uani 0.714(12) 1 d D U P J 1
H13J H 0.694602 0.109778 0.740269 0.158 Uiso 0.714(12) 1 calc R U P J 1
H13K H 0.673908 0.194496 0.744184 0.158 Uiso 0.714(12) 1 calc R U P J 1
H13L H 0.716342 0.181437 0.761651 0.158 Uiso 0.714(12) 1 calc R U P J 1
C135 C 0.7025(4) 0.0630(9) 0.8067(5) 0.106(5) Uani 0.714(12) 1 d D U P J 1
H13M H 0.705852 0.020444 0.789254 0.160 Uiso 0.714(12) 1 calc R U P J 1
H13N H 0.727187 0.087040 0.814128 0.160 Uiso 0.714(12) 1 calc R U P J 1
H13O H 0.691368 0.040106 0.827405 0.160 Uiso 0.714(12) 1 calc R U P J 1
C136 C 0.6703(4) 0.1934(8) 0.8162(4) 0.095(4) Uani 0.714(12) 1 d D U P J 1
H13P H 0.660227 0.170765 0.837497 0.143 Uiso 0.714(12) 1 calc R U P J 1
H13Q H 0.694706 0.219811 0.822846 0.143 Uiso 0.714(12) 1 calc R U P J 1
H13R H 0.652272 0.232870 0.805379 0.143 Uiso 0.714(12) 1 calc R U P J 1
O49 O 0.58073(17) 0.0734(4) 0.70406(15) 0.0758(16) Uani 1 1 d D U . . .
O50 O 0.60156(18) -0.0481(4) 0.71982(16) 0.0819(18) Uani 1 1 d D U . . .
C137 C 0.5965(3) 0.0079(6) 0.6977(2) 0.080(2) Uani 1 1 d D U . . .
C138 C 0.6018(5) -0.0100(10) 0.6586(3) 0.102(4) Uani 0.555(13) 1 d D U P K 1
C139 C 0.5644(5) -0.0387(12) 0.6410(5) 0.110(6) Uani 0.555(13) 1 d D U P K 1
H13S H 0.545171 0.003301 0.642470 0.164 Uiso 0.555(13) 1 calc R U P K 1
H13T H 0.567413 -0.050995 0.615964 0.164 Uiso 0.555(13) 1 calc R U P K 1
H13U H 0.556375 -0.087245 0.653029 0.164 Uiso 0.555(13) 1 calc R U P K 1
C140 C 0.6155(8) 0.0685(15) 0.6420(8) 0.135(7) Uani 0.555(13) 1 d D U P K 1
H14D H 0.639781 0.084820 0.654303 0.202 Uiso 0.555(13) 1 calc R U P K 1
H14E H 0.618747 0.059590 0.616775 0.202 Uiso 0.555(13) 1 calc R U P K 1
H14F H 0.596529 0.110791 0.644403 0.202 Uiso 0.555(13) 1 calc R U P K 1
C141 C 0.6322(6) -0.0733(14) 0.6568(7) 0.129(7) Uani 0.555(13) 1 d D U P K 1
H14G H 0.656211 -0.053323 0.668465 0.193 Uiso 0.555(13) 1 calc R U P K 1
H14H H 0.624539 -0.122056 0.668976 0.193 Uiso 0.555(13) 1 calc R U P K 1
H14I H 0.635576 -0.085807 0.631911 0.193 Uiso 0.555(13) 1 calc R U P K 1
O51 O 0.51469(14) 0.0375(3) 0.73370(14) 0.0577(13) Uani 1 1 d D U . . .
O52 O 0.53748(16) -0.0805(3) 0.75247(15) 0.0701(16) Uani 1 1 d D U . . .
C142 C 0.51156(19) -0.0361(4) 0.73845(19) 0.0520(18) Uani 1 1 d D U . . .
C143 C 0.4734(2) -0.0781(4) 0.7282(2) 0.0626(19) Uani 1 1 d D U . . .
C144 C 0.4562(3) -0.1019(6) 0.7625(2) 0.087(3) Uani 1 1 d D U . . .
H14J H 0.451174 -0.053561 0.776104 0.130 Uiso 1 1 calc R U . . .
H14K H 0.432352 -0.131004 0.756670 0.130 Uiso 1 1 calc R U . . .
H14L H 0.474081 -0.136592 0.776621 0.130 Uiso 1 1 calc R U . . .
C145 C 0.4808(3) -0.1539(5) 0.7079(3) 0.092(3) Uani 1 1 d D U . . .
H14M H 0.497931 -0.188931 0.722686 0.139 Uiso 1 1 calc R U . . .
H14N H 0.456660 -0.181933 0.701912 0.139 Uiso 1 1 calc R U . . .
H14O H 0.492488 -0.140147 0.686082 0.139 Uiso 1 1 calc R U . . .
C146 C 0.4469(2) -0.0226(6) 0.7062(2) 0.077(3) Uani 1 1 d D U . . .
H14P H 0.442537 0.026091 0.719852 0.115 Uiso 1 1 calc R U . . .
H14Q H 0.458473 -0.008145 0.684328 0.115 Uiso 1 1 calc R U . . .
H14R H 0.422644 -0.049930 0.700157 0.115 Uiso 1 1 calc R U . . .
N05M N 0.5433(4) 0.2922(8) 0.6508(4) 0.161(5) Uiso 1 1 d . U . . .
C067 C 0.6111(6) 0.2903(12) 0.6804(5) 0.198(8) Uiso 1 1 d . U . . .
H06A H 0.629305 0.289018 0.662131 0.296 Uiso 1 1 calc R U . . .
H06B H 0.614652 0.242548 0.695536 0.296 Uiso 1 1 calc R U . . .
H06C H 0.615394 0.338663 0.694994 0.296 Uiso 1 1 calc R U . . .
C069 C 0.5742(5) 0.2911(9) 0.6642(4) 0.134(5) Uiso 1 1 d . U . . .
C87A C 0.2032(6) 0.5261(14) 0.4301(4) 0.059(5) Uani 0.243(10) 1 d D U P G 2
H87A H 0.213468 0.502772 0.409974 0.071 Uiso 0.243(10) 1 calc R U P G 2
C88A C 0.2139(5) 0.4987(12) 0.4635(4) 0.059(5) Uani 0.243(10) 1 d D U P G 2
H88A H 0.230006 0.453044 0.466467 0.070 Uiso 0.243(10) 1 calc R U P G 2
C90A C 0.1783(6) 0.6014(11) 0.4885(5) 0.069(5) Uani 0.243(10) 1 d D U P G 2
H90A H 0.169481 0.627646 0.508634 0.083 Uiso 0.243(10) 1 calc R U P G 2
C91A C 0.1675(7) 0.6289(13) 0.4551(6) 0.065(5) Uani 0.243(10) 1 d D U P G 2
H91A H 0.152887 0.676680 0.451763 0.078 Uiso 0.243(10) 1 calc R U P G 2
C2A C 0.1479(3) 0.0263(5) 0.5455(3) 0.078(3) Uani 0.782(11) 1 d D U P A 2
C3A C 0.1731(4) -0.0396(6) 0.5335(5) 0.114(5) Uani 0.782(11) 1 d D U P A 2
H3AA H 0.180719 -0.026960 0.509701 0.170 Uiso 0.782(11) 1 calc R U P A 2
H3AB H 0.195778 -0.044161 0.550143 0.170 Uiso 0.782(11) 1 calc R U P A 2
H3AC H 0.159152 -0.090586 0.532693 0.170 Uiso 0.782(11) 1 calc R U P A 2
C4A C 0.1126(4) 0.0350(8) 0.5196(4) 0.109(5) Uani 0.782(11) 1 d D U P A 2
H4AA H 0.096421 0.078015 0.527762 0.164 Uiso 0.782(11) 1 calc R U P A 2
H4AB H 0.120246 0.048144 0.495932 0.164 Uiso 0.782(11) 1 calc R U P A 2
H4AC H 0.098351 -0.015665 0.518553 0.164 Uiso 0.782(11) 1 calc R U P A 2
C5A C 0.1350(4) 0.0104(8) 0.5823(3) 0.102(4) Uani 0.782(11) 1 d D U P A 2
H5AA H 0.118740 0.054599 0.589117 0.153 Uiso 0.782(11) 1 calc R U P A 2
H5AB H 0.120668 -0.040059 0.582075 0.153 Uiso 0.782(11) 1 calc R U P A 2
H5AC H 0.157294 0.006366 0.599526 0.153 Uiso 0.782(11) 1 calc R U P A 2
C7A C 0.1318(4) 0.3083(9) 0.4644(3) 0.071(3) Uani 0.65(3) 1 d D U P B 2
C8A C 0.1529(7) 0.3418(14) 0.4348(5) 0.091(5) Uani 0.65(3) 1 d D U P B 2
H8AA H 0.172469 0.303538 0.428797 0.136 Uiso 0.65(3) 1 calc R U P B 2
H8AB H 0.135046 0.350959 0.413885 0.136 Uiso 0.65(3) 1 calc R U P B 2
H8AC H 0.164873 0.392738 0.442364 0.136 Uiso 0.65(3) 1 calc R U P B 2
C9A C 0.1146(7) 0.2247(11) 0.4558(6) 0.101(6) Uani 0.65(3) 1 d D U P B 2
H9AA H 0.101186 0.205761 0.475989 0.151 Uiso 0.65(3) 1 calc R U P B 2
H9AB H 0.096680 0.228273 0.434631 0.151 Uiso 0.65(3) 1 calc R U P B 2
H9AC H 0.135000 0.186972 0.451414 0.151 Uiso 0.65(3) 1 calc R U P B 2
C10A C 0.1012(5) 0.3648(15) 0.4747(5) 0.084(5) Uani 0.65(3) 1 d D U P B 2
H10D H 0.088035 0.341123 0.494104 0.125 Uiso 0.65(3) 1 calc R U P B 2
H10E H 0.112747 0.415998 0.482665 0.125 Uiso 0.65(3) 1 calc R U P B 2
H10F H 0.082919 0.374220 0.454186 0.125 Uiso 0.65(3) 1 calc R U P B 2
C27A C 0.3033(8) 0.3975(15) 0.3973(4) 0.078(5) Uani 0.42(3) 1 d D U P C 2
C28A C 0.3037(13) 0.4872(15) 0.3912(12) 0.088(7) Uani 0.42(3) 1 d D U P C 2
H28D H 0.328564 0.508951 0.399855 0.132 Uiso 0.42(3) 1 calc R U P C 2
H28E H 0.298990 0.498315 0.365703 0.132 Uiso 0.42(3) 1 calc R U P C 2
H28F H 0.283810 0.512568 0.404027 0.132 Uiso 0.42(3) 1 calc R U P C 2
C29A C 0.3359(10) 0.357(2) 0.3799(6) 0.100(7) Uani 0.42(3) 1 d D U P C 2
H29D H 0.360000 0.382420 0.388375 0.150 Uiso 0.42(3) 1 calc R U P C 2
H29E H 0.336651 0.299903 0.386007 0.150 Uiso 0.42(3) 1 calc R U P C 2
H29F H 0.331890 0.363071 0.353985 0.150 Uiso 0.42(3) 1 calc R U P C 2
C30A C 0.2657(9) 0.360(2) 0.3846(8) 0.095(7) Uani 0.42(3) 1 d D U P C 2
H30D H 0.266906 0.301569 0.389144 0.142 Uiso 0.42(3) 1 calc R U P C 2
H30E H 0.245377 0.383278 0.397353 0.142 Uiso 0.42(3) 1 calc R U P C 2
H30F H 0.260557 0.369025 0.359029 0.142 Uiso 0.42(3) 1 calc R U P C 2
C47A C 0.2597(3) 0.7736(6) 0.5007(3) 0.064(2) Uani 0.767(11) 1 d D U P D 2
C48A C 0.2175(3) 0.7617(7) 0.5020(4) 0.068(3) Uani 0.767(11) 1 d D U P D 2
H48D H 0.210754 0.767970 0.526500 0.102 Uiso 0.767(11) 1 calc R U P D 2
H48E H 0.203809 0.801759 0.486800 0.102 Uiso 0.767(11) 1 calc R U P D 2
H48F H 0.210518 0.707695 0.493446 0.102 Uiso 0.767(11) 1 calc R U P D 2
C49A C 0.2717(4) 0.8572(6) 0.5151(3) 0.078(3) Uani 0.767(11) 1 d D U P D 2
H49D H 0.299164 0.863981 0.514087 0.117 Uiso 0.767(11) 1 calc R U P D 2
H49E H 0.258207 0.898740 0.500594 0.117 Uiso 0.767(11) 1 calc R U P D 2
H49F H 0.265266 0.862163 0.539795 0.117 Uiso 0.767(11) 1 calc R U P D 2
C50A C 0.2712(4) 0.7644(8) 0.4631(3) 0.076(3) Uani 0.767(11) 1 d D U P D 2
H50D H 0.298716 0.772381 0.462890 0.114 Uiso 0.767(11) 1 calc R U P D 2
H50E H 0.264522 0.710377 0.454315 0.114 Uiso 0.767(11) 1 calc R U P D 2
H50F H 0.257813 0.804442 0.447668 0.114 Uiso 0.767(11) 1 calc R U P D 2
C52A C 0.2398(5) 0.8464(8) 0.6655(4) 0.070(3) Uani 0.507(11) 1 d D U P E 2
C53A C 0.2135(6) 0.8387(11) 0.6948(5) 0.091(5) Uani 0.507(11) 1 d D U P E 2
H53D H 0.189139 0.816104 0.685091 0.136 Uiso 0.507(11) 1 calc R U P E 2
H53E H 0.224963 0.803101 0.713353 0.136 Uiso 0.507(11) 1 calc R U P E 2
H53F H 0.209200 0.891786 0.704914 0.136 Uiso 0.507(11) 1 calc R U P E 2
C54A C 0.2229(6) 0.8980(10) 0.6351(4) 0.085(5) Uani 0.507(11) 1 d D U P E 2
H54D H 0.198108 0.876060 0.626177 0.128 Uiso 0.507(11) 1 calc R U P E 2
H54E H 0.219556 0.953036 0.643505 0.128 Uiso 0.507(11) 1 calc R U P E 2
H54F H 0.239953 0.898261 0.615846 0.128 Uiso 0.507(11) 1 calc R U P E 2
C55A C 0.2778(4) 0.8809(11) 0.6788(6) 0.094(5) Uani 0.507(11) 1 d D U P E 2
H55D H 0.294110 0.885032 0.659030 0.141 Uiso 0.507(11) 1 calc R U P E 2
H55E H 0.274155 0.934434 0.688779 0.141 Uiso 0.507(11) 1 calc R U P E 2
H55F H 0.289918 0.845749 0.697218 0.141 Uiso 0.507(11) 1 calc R U P E 2
C67A C 0.1212(3) 0.6512(6) 0.5888(3) 0.065(2) Uani 0.730(13) 1 d D U P F 2
C68A C 0.0924(4) 0.6076(7) 0.5643(4) 0.086(4) Uani 0.730(13) 1 d D U P F 2
H68D H 0.073467 0.645888 0.553993 0.128 Uiso 0.730(13) 1 calc R U P F 2
H68E H 0.105239 0.581955 0.545148 0.128 Uiso 0.730(13) 1 calc R U P F 2
H68F H 0.079722 0.566474 0.577650 0.128 Uiso 0.730(13) 1 calc R U P F 2
C69A C 0.1019(5) 0.6883(11) 0.6199(3) 0.109(5) Uani 0.730(13) 1 d D U P F 2
H69D H 0.120913 0.716555 0.635716 0.164 Uiso 0.730(13) 1 calc R U P F 2
H69E H 0.082293 0.726405 0.610744 0.164 Uiso 0.730(13) 1 calc R U P F 2
H69F H 0.090124 0.645744 0.633232 0.164 Uiso 0.730(13) 1 calc R U P F 2
C70A C 0.1396(4) 0.7181(9) 0.5690(4) 0.095(4) Uani 0.730(13) 1 d D U P F 2
H70D H 0.158327 0.745943 0.585294 0.142 Uiso 0.730(13) 1 calc R U P F 2
H70E H 0.152431 0.695260 0.549231 0.142 Uiso 0.730(13) 1 calc R U P F 2
H70F H 0.120114 0.756198 0.559781 0.142 Uiso 0.730(13) 1 calc R U P F 2
O53 O 0.2520(3) 0.4100(8) 0.7112(3) 0.053(5) Uiso 0.375(15) 1 d . . P . .
H53G H 0.258897 0.451886 0.700627 0.080 Uiso 0.375(15) 1 d R U P . .
H53H H 0.234887 0.389196 0.696877 0.080 Uiso 0.375(15) 1 d R U P . .
C147 C 0.6191(6) 0.0038(14) 0.6645(5) 0.113(5) Uani 0.445(13) 1 d D U P K 2
C1A C 0.6037(10) 0.067(2) 0.6379(11) 0.136(8) Uani 0.445(13) 1 d D U P K 2
H1AA H 0.608901 0.120882 0.647867 0.205 Uiso 0.445(13) 1 calc R U P K 2
H1AB H 0.616119 0.061464 0.615765 0.205 Uiso 0.445(13) 1 calc R U P K 2
H1AC H 0.576179 0.060157 0.633057 0.205 Uiso 0.445(13) 1 calc R U P K 2
C1B C 0.6616(6) 0.0161(18) 0.6737(7) 0.126(7) Uani 0.445(13) 1 d D U P K 2
H1BA H 0.666128 0.070366 0.683165 0.189 Uiso 0.445(13) 1 calc R U P K 2
H1BB H 0.670949 -0.023510 0.691497 0.189 Uiso 0.445(13) 1 calc R U P K 2
H1BC H 0.675140 0.009385 0.652162 0.189 Uiso 0.445(13) 1 calc R U P K 2
C1C C 0.6114(9) -0.0795(16) 0.6498(9) 0.132(7) Uani 0.445(13) 1 d D U P K 2
H1CA H 0.621419 -0.119475 0.667150 0.197 Uiso 0.445(13) 1 calc R U P K 2
H1CB H 0.583900 -0.087151 0.644963 0.197 Uiso 0.445(13) 1 calc R U P K 2
H1CC H 0.623840 -0.085845 0.627671 0.197 Uiso 0.445(13) 1 calc R U P K 2
C148 C 0.6703(6) 0.1445(15) 0.7946(7) 0.089(5) Uani 0.286(12) 1 d D U P J 2
C1D C 0.6735(10) 0.2298(16) 0.7804(10) 0.101(7) Uani 0.286(12) 1 d D U P J 2
H1DA H 0.676727 0.227959 0.754867 0.151 Uiso 0.286(12) 1 calc R U P J 2
H1DB H 0.650354 0.259830 0.784431 0.151 Uiso 0.286(12) 1 calc R U P J 2
H1DC H 0.695538 0.256467 0.792814 0.151 Uiso 0.286(12) 1 calc R U P J 2
C1E C 0.7068(9) 0.100(2) 0.7880(10) 0.093(7) Uani 0.286(12) 1 d D U P J 2
H1EA H 0.709752 0.097988 0.762426 0.140 Uiso 0.286(12) 1 calc R U P J 2
H1EB H 0.728603 0.127656 0.800178 0.140 Uiso 0.286(12) 1 calc R U P J 2
H1EC H 0.705491 0.044875 0.797224 0.140 Uiso 0.286(12) 1 calc R U P J 2
C1F C 0.6653(9) 0.148(2) 0.8341(7) 0.091(7) Uani 0.286(12) 1 d D U P J 2
H1FA H 0.663212 0.093050 0.843331 0.137 Uiso 0.286(12) 1 calc R U P J 2
H1FB H 0.687336 0.174522 0.846492 0.137 Uiso 0.286(12) 1 calc R U P J 2
H1FC H 0.642151 0.177885 0.838109 0.137 Uiso 0.286(12) 1 calc R U P J 2
C149 C 0.1916(5) 1.0251(16) 0.2499(8) 0.122(5) Uani 0.356(13) 1 d D U P H 2
C1G C 0.2062(11) 0.9468(18) 0.2360(11) 0.145(8) Uani 0.356(13) 1 d D U P H 2
H1GA H 0.193574 0.935816 0.212425 0.217 Uiso 0.356(13) 1 calc R U P H 2
H1GB H 0.233691 0.950530 0.234448 0.217 Uiso 0.356(13) 1 calc R U P H 2
H1GC H 0.200660 0.903171 0.252303 0.217 Uiso 0.356(13) 1 calc R U P H 2
C1H C 0.1906(10) 1.091(2) 0.2221(9) 0.129(8) Uani 0.356(13) 1 d D U P H 2
H1HA H 0.179255 1.070316 0.199342 0.193 Uiso 0.356(13) 1 calc R U P H 2
H1HB H 0.175299 1.136175 0.229712 0.193 Uiso 0.356(13) 1 calc R U P H 2
H1HC H 0.216540 1.109631 0.219250 0.193 Uiso 0.356(13) 1 calc R U P H 2
C1I C 0.2085(11) 1.050(2) 0.2862(8) 0.140(8) Uani 0.356(13) 1 d D U P H 2
H1IA H 0.197336 1.101201 0.292804 0.210 Uiso 0.356(13) 1 calc R U P H 2
H1IB H 0.203053 1.008768 0.303610 0.210 Uiso 0.356(13) 1 calc R U P H 2
H1IC H 0.236083 1.056127 0.285755 0.210 Uiso 0.356(13) 1 calc R U P H 2
C150 C 0.1042(10) 1.0709(19) 0.3699(6) 0.115(5) Uani 0.284(17) 1 d D U P I 2
C1J C 0.0963(16) 1.011(2) 0.3987(10) 0.127(8) Uani 0.284(17) 1 d D U P I 2
H1JA H 0.069790 0.993463 0.395155 0.190 Uiso 0.284(17) 1 calc R U P I 2
H1JB H 0.113265 0.965049 0.397486 0.190 Uiso 0.284(17) 1 calc R U P I 2
H1JC H 0.100667 1.037172 0.421990 0.190 Uiso 0.284(17) 1 calc R U P I 2
C1K C 0.0774(13) 1.144(3) 0.3730(12) 0.126(8) Uani 0.284(17) 1 d D U P I 2
H1KA H 0.082023 1.183061 0.354590 0.189 Uiso 0.284(17) 1 calc R U P I 2
H1KB H 0.050933 1.125349 0.369866 0.189 Uiso 0.284(17) 1 calc R U P I 2
H1KC H 0.082293 1.168181 0.396506 0.189 Uiso 0.284(17) 1 calc R U P I 2
C1L C 0.1454(10) 1.100(3) 0.3749(14) 0.131(8) Uani 0.284(17) 1 d D U P I 2
H1LA H 0.150187 1.138137 0.356078 0.197 Uiso 0.284(17) 1 calc R U P I 2
H1LB H 0.149954 1.125723 0.398112 0.197 Uiso 0.284(17) 1 calc R U P I 2
H1LC H 0.162552 1.053600 0.373608 0.197 Uiso 0.284(17) 1 calc R U P I 2
O1_1 O 0.4705(4) 0.0334(9) 0.6122(4) 0.231(6) Uiso 1 1 d D U . . .
C1_1 C 0.4871(6) 0.0361(10) 0.5778(5) 0.195(7) Uiso 1 1 d D U . . .
H1A_1 H 0.467440 0.025662 0.558040 0.233 Uiso 1 1 calc R U . . .
H1B_1 H 0.507616 -0.004173 0.576853 0.233 Uiso 1 1 calc R U . . .
C2_1 C 0.5028(5) 0.1210(10) 0.5755(4) 0.173(6) Uiso 1 1 d D U . . .
H2A_1 H 0.529383 0.124613 0.585980 0.208 Uiso 1 1 calc R U . . .
H2B_1 H 0.501298 0.140781 0.550661 0.208 Uiso 1 1 calc R U . . .
C3_1 C 0.4768(5) 0.1638(9) 0.5967(4) 0.165(6) Uiso 1 1 d D U . . .
H3A_1 H 0.451654 0.170792 0.583273 0.198 Uiso 1 1 calc R U . . .
H3B_1 H 0.487019 0.217348 0.603709 0.198 Uiso 1 1 calc R U . . .
C4_1 C 0.4735(5) 0.1120(10) 0.6285(4) 0.163(6) Uiso 1 1 d D U . . .
H4A_1 H 0.496362 0.116267 0.645455 0.196 Uiso 1 1 calc R U . . .
H4B_1 H 0.450617 0.125319 0.640811 0.196 Uiso 1 1 calc R U . . .
O1_2 O 0.4281(2) 0.2817(5) 0.7710(2) 0.119(3) Uiso 1 1 d D U . . .
C1_2 C 0.4017(3) 0.3354(7) 0.7865(3) 0.108(4) Uiso 1 1 d D U . . .
H1A_2 H 0.376994 0.308053 0.788369 0.130 Uiso 1 1 calc R U . . .
H1B_2 H 0.397294 0.383610 0.771403 0.130 Uiso 1 1 calc R U . . .
C2_2 C 0.4189(3) 0.3596(8) 0.8234(3) 0.117(4) Uiso 1 1 d D U . . .
H2A_2 H 0.421005 0.418733 0.825735 0.141 Uiso 1 1 calc R U . . .
H2B_2 H 0.403620 0.338654 0.842303 0.141 Uiso 1 1 calc R U . . .
C3_2 C 0.4572(4) 0.3207(8) 0.8248(4) 0.136(5) Uiso 1 1 d D U . . .
H3A_2 H 0.476520 0.358464 0.816969 0.163 Uiso 1 1 calc R U . . .
H3B_2 H 0.465213 0.301922 0.849132 0.163 Uiso 1 1 calc R U . . .
C4_2 C 0.4517(4) 0.2517(8) 0.7997(3) 0.124(4) Uiso 1 1 d D U . . .
H4A_2 H 0.476372 0.233560 0.791807 0.148 Uiso 1 1 calc R U . . .
H4B_2 H 0.439436 0.206032 0.811131 0.148 Uiso 1 1 calc R U . . .
O1_3 O 0.3635(7) -0.0586(19) 0.4961(7) 0.400(13) Uiso 1 1 d D U . . .
C1_3 C 0.3930(8) 0.0055(14) 0.4958(7) 0.280(12) Uiso 1 1 d D U . . .
H1A_3 H 0.409813 0.004970 0.518136 0.336 Uiso 1 1 calc R U . . .
H1B_3 H 0.381081 0.059143 0.492772 0.336 Uiso 1 1 calc R U . . .
C2_3 C 0.4155(6) -0.0163(15) 0.4634(6) 0.250(10) Uiso 1 1 d D U . . .
H2A_3 H 0.401373 -0.001717 0.440576 0.299 Uiso 1 1 calc R U . . .
H2B_3 H 0.441006 0.008659 0.464978 0.299 Uiso 1 1 calc R U . . .
C3_3 C 0.4174(7) -0.1049(15) 0.4688(7) 0.290(13) Uiso 1 1 d D U . . .
H3A_3 H 0.434250 -0.119683 0.490054 0.348 Uiso 1 1 calc R U . . .
H3B_3 H 0.425749 -0.133109 0.447665 0.348 Uiso 1 1 calc R U . . .
C4_3 C 0.3755(9) -0.1206(17) 0.4740(9) 0.362(17) Uiso 1 1 d D U . . .
H4A_3 H 0.360245 -0.120024 0.450772 0.435 Uiso 1 1 calc R U . . .
H4B_3 H 0.372495 -0.173602 0.485267 0.435 Uiso 1 1 calc R U . . .
O1_4 O 0.1922(5) 0.6989(11) 0.2719(4) 0.153(5) Uiso 0.637(9) 1 d D U P L 2
C1_4 C 0.1913(12) 0.6449(12) 0.2408(7) 0.187(8) Uiso 0.637(9) 1 d D U P L 2
H1A_4 H 0.166307 0.617684 0.237054 0.225 Uiso 0.637(9) 1 calc R U P L 2
H1B_4 H 0.211473 0.603725 0.244036 0.225 Uiso 0.637(9) 1 calc R U P L 2
C2_4 C 0.1980(10) 0.7003(17) 0.2090(6) 0.192(8) Uiso 0.637(9) 1 d D U P L 2
C3_4 C 0.1927(8) 0.7807(13) 0.2236(6) 0.165(8) Uiso 0.637(9) 1 d D U P L 2
H3A_4 H 0.209764 0.819871 0.213071 0.198 Uiso 0.637(9) 1 calc R U P L 2
H3B_4 H 0.166092 0.798751 0.218542 0.198 Uiso 0.637(9) 1 calc R U P L 2
C4_4 C 0.2023(8) 0.7733(12) 0.2618(6) 0.163(8) Uiso 0.637(9) 1 d D U P L 2
H4A_4 H 0.229906 0.781484 0.267465 0.195 Uiso 0.637(9) 1 calc R U P L 2
H4B_4 H 0.188422 0.814303 0.274709 0.195 Uiso 0.637(9) 1 calc R U P L 2
O1_5 O 0.2555(14) 0.833(2) 0.3531(14) 0.234(10) Uiso 0.363(9) 1 d D U P L 1
C1_5 C 0.2837(15) 0.771(3) 0.3661(15) 0.236(10) Uiso 0.363(9) 1 d D U P L 1
H1A_5 H 0.284173 0.765358 0.392282 0.283 Uiso 0.363(9) 1 calc R U P L 1
H1B_5 H 0.309479 0.785962 0.359798 0.283 Uiso 0.363(9) 1 calc R U P L 1
C2_5 C 0.2699(17) 0.693(3) 0.3472(17) 0.226(11) Uiso 0.363(9) 1 d D U P L 1
H2A_5 H 0.287124 0.677300 0.329033 0.271 Uiso 0.363(9) 1 calc R U P L 1
H2B_5 H 0.268105 0.648896 0.364404 0.271 Uiso 0.363(9) 1 calc R U P L 1
C3_5 C 0.2320(13) 0.716(3) 0.3307(15) 0.199(11) Uiso 0.363(9) 1 d D U P L 1
H3A_5 H 0.212212 0.709741 0.347629 0.238 Uiso 0.363(9) 1 calc R U P L 1
H3B_5 H 0.225015 0.682938 0.309247 0.238 Uiso 0.363(9) 1 calc R U P L 1
C4_5 C 0.2379(14) 0.802(3) 0.3214(12) 0.214(12) Uiso 0.363(9) 1 d D U P L 1
H4A_5 H 0.254606 0.806930 0.301658 0.257 Uiso 0.363(9) 1 calc R U P L 1
H4B_5 H 0.213437 0.828954 0.314764 0.257 Uiso 0.363(9) 1 calc R U P L 1
O1_6 O 0.0222(5) 0.6146(10) 0.4974(5) 0.144(6) Uiso 0.5 1 d D U P M -1
C1_6 C -0.0029(7) 0.5834(13) 0.5229(6) 0.120(8) Uiso 0.5 1 d D U P M -1
H1A_6 H -0.023139 0.622757 0.527074 0.144 Uiso 0.5 1 calc R U P M -1
H1B_6 H 0.011579 0.571535 0.545904 0.144 Uiso 0.5 1 calc R U P M -1
C2_6 C -0.0204(7) 0.5055(14) 0.5062(8) 0.118(9) Uiso 0.5 1 d D U P M -1
H2A_6 H -0.023540 0.463813 0.524431 0.142 Uiso 0.5 1 calc R U P M -1
H2B_6 H -0.045346 0.515983 0.492964 0.142 Uiso 0.5 1 calc R U P M -1
C3_6 C 0.0083(8) 0.4818(13) 0.4821(7) 0.115(9) Uiso 0.5 1 d D U P M -1
H3A_6 H -0.003434 0.476999 0.457418 0.138 Uiso 0.5 1 calc R U P M -1
H3B_6 H 0.019595 0.429319 0.489355 0.138 Uiso 0.5 1 calc R U P M -1
C4_6 C 0.0383(6) 0.5455(12) 0.4841(7) 0.113(7) Uiso 0.5 1 d D U P M -1
H4A_6 H 0.060480 0.528274 0.500013 0.135 Uiso 0.5 1 calc R U P M -1
H4B_6 H 0.046889 0.555966 0.460190 0.135 Uiso 0.5 1 calc R U P M -1
O1_7 O 0.0972(6) 0.7143(14) 0.4167(7) 0.178(7) Uiso 0.535(12) 1 d D U P N 1
C1_7 C 0.0993(11) 0.763(2) 0.4495(8) 0.230(9) Uiso 0.535(12) 1 d D U P N 1
H1A_7 H 0.123504 0.793730 0.452446 0.276 Uiso 0.535(12) 1 calc R U P N 1
H1B_7 H 0.097185 0.729179 0.470754 0.276 Uiso 0.535(12) 1 calc R U P N 1
C2_7 C 0.0645(11) 0.821(2) 0.4436(9) 0.231(10) Uiso 0.535(12) 1 d D U P N 1
H2A_7 H 0.041627 0.799923 0.453862 0.277 Uiso 0.535(12) 1 calc R U P N 1
H2B_7 H 0.070321 0.875807 0.453168 0.277 Uiso 0.535(12) 1 calc R U P N 1
C3_7 C 0.0609(10) 0.8198(18) 0.4040(9) 0.222(12) Uiso 0.535(12) 1 d D U P N 1
H3A_7 H 0.082363 0.847526 0.393875 0.267 Uiso 0.535(12) 1 calc R U P N 1
H3B_7 H 0.036541 0.843424 0.394094 0.267 Uiso 0.535(12) 1 calc R U P N 1
C4_7 C 0.0621(8) 0.7309(19) 0.3985(8) 0.197(10) Uiso 0.535(12) 1 d D U P N 1
H4A_7 H 0.041031 0.703156 0.409130 0.236 Uiso 0.535(12) 1 calc R U P N 1
H4B_7 H 0.061819 0.716841 0.372943 0.236 Uiso 0.535(12) 1 calc R U P N 1
O1_8 O 0.0649(10) 0.718(2) 0.4694(10) 0.251(10) Uiso 0.465(12) 1 d D U P N 2
C1_8 C 0.0848(14) 0.795(3) 0.4765(9) 0.229(11) Uiso 0.465(12) 1 d D U P N 2
H1A_8 H 0.103868 0.789947 0.497157 0.274 Uiso 0.465(12) 1 calc R U P N 2
H1B_8 H 0.066526 0.837699 0.481486 0.274 Uiso 0.465(12) 1 calc R U P N 2
C2_8 C 0.1045(12) 0.814(3) 0.4425(12) 0.222(10) Uiso 0.465(12) 1 d D U P N 2
H2A_8 H 0.105165 0.872963 0.437946 0.266 Uiso 0.465(12) 1 calc R U P N 2
H2B_8 H 0.130594 0.792374 0.443465 0.266 Uiso 0.465(12) 1 calc R U P N 2
C3_8 C 0.0784(13) 0.772(3) 0.4160(8) 0.218(9) Uiso 0.465(12) 1 d D U P N 2
H3A_8 H 0.090880 0.761462 0.393952 0.261 Uiso 0.465(12) 1 calc R U P N 2
H3B_8 H 0.054974 0.803815 0.410138 0.261 Uiso 0.465(12) 1 calc R U P N 2
C4_8 C 0.0698(13) 0.696(2) 0.4345(11) 0.209(10) Uiso 0.465(12) 1 d D U P N 2
H4A_8 H 0.046336 0.670695 0.423237 0.250 Uiso 0.465(12) 1 calc R U P N 2
H4B_8 H 0.091059 0.657160 0.433632 0.250 Uiso 0.465(12) 1 calc R U P N 2
O1_9 O 0.3031(6) 0.7690(18) 0.3365(7) 0.252(9) Uiso 0.637(9) 1 d D U P L 2
C1_9 C 0.2845(10) 0.8346(16) 0.3555(11) 0.255(11) Uiso 0.637(9) 1 d D U P L 2
H1A_9 H 0.283195 0.884870 0.341382 0.307 Uiso 0.637(9) 1 calc R U P L 2
H1B_9 H 0.297937 0.845191 0.379036 0.307 Uiso 0.637(9) 1 calc R U P L 2
C2_9 C 0.2446(8) 0.800(2) 0.3590(11) 0.224(9) Uiso 0.637(9) 1 d D U P L 2
H2A_9 H 0.235664 0.812476 0.382603 0.269 Uiso 0.637(9) 1 calc R U P L 2
H2B_9 H 0.226029 0.820977 0.340241 0.269 Uiso 0.637(9) 1 calc R U P L 2
C3_9 C 0.2506(8) 0.7120(19) 0.3548(10) 0.209(9) Uiso 0.637(9) 1 d D U P L 2
H3A_9 H 0.238289 0.692841 0.331836 0.251 Uiso 0.637(9) 1 calc R U P L 2
H3B_9 H 0.240068 0.681762 0.374346 0.251 Uiso 0.637(9) 1 calc R U P L 2
C4_9 C 0.2927(9) 0.7025(16) 0.3560(10) 0.225(10) Uiso 0.637(9) 1 d D U P L 2
H4A_9 H 0.304442 0.704240 0.380717 0.270 Uiso 0.637(9) 1 calc R U P L 2
H4B_9 H 0.299783 0.651562 0.344699 0.270 Uiso 0.637(9) 1 calc R U P L 2
O1_10 O -0.0007(9) 0.0464(16) 0.4537(10) 0.290(11) Uiso 0.653(16) 1 d D U P O 1
C1_10 C -0.0250(11) 0.069(2) 0.4219(9) 0.258(12) Uiso 0.653(16) 1 d D U P O 1
H1A_10 H -0.046596 0.031090 0.417590 0.310 Uiso 0.653(16) 1 calc R U P O 1
H1B_10 H -0.010427 0.070454 0.400576 0.310 Uiso 0.653(16) 1 calc R U P O 1
C2_10 C -0.0388(9) 0.152(2) 0.4312(10) 0.250(12) Uiso 0.653(16) 1 d D U P O 1
H2A_10 H -0.047645 0.183523 0.409806 0.300 Uiso 0.653(16) 1 calc R U P O 1
H2B_10 H -0.059250 0.150065 0.447715 0.300 Uiso 0.653(16) 1 calc R U P O 1
C3_10 C -0.0029(12) 0.1843(18) 0.4487(11) 0.267(11) Uiso 0.653(16) 1 d D U P O
1
H3A_10 H -0.007435 0.233105 0.462755 0.321 Uiso 0.653(16) 1 calc R U P O 1
H3B_10 H 0.015563 0.196975 0.431085 0.321 Uiso 0.653(16) 1 calc R U P O 1
C4_10 C 0.0105(10) 0.116(2) 0.4720(9) 0.247(11) Uiso 0.653(16) 1 d D U P O 1
H4A_10 H 0.038491 0.117720 0.476817 0.296 Uiso 0.653(16) 1 calc R U P O 1
H4B_10 H -0.001198 0.118693 0.495000 0.296 Uiso 0.653(16) 1 calc R U P O 1
O1_11 O -0.0086(15) 0.232(3) 0.4838(17) 0.290(14) Uiso 0.347(16) 1 d D U P O 2
C1_11 C 0.0046(17) 0.152(4) 0.4972(16) 0.264(13) Uiso 0.347(16) 1 d D U P O 2
H1A_11 H 0.007477 0.150236 0.523522 0.317 Uiso 0.347(16) 1 calc R U P O 2
H1B_11 H 0.028942 0.136253 0.487810 0.317 Uiso 0.347(16) 1 calc R U P O 2
C2_11 C -0.028(2) 0.098(3) 0.482(2) 0.265(13) Uiso 0.347(16) 1 d D U P O 2
H2A_11 H -0.019807 0.041731 0.479117 0.318 Uiso 0.347(16) 1 calc R U P O 2
H2B_11 H -0.049666 0.098176 0.497730 0.318 Uiso 0.347(16) 1 calc R U P O 2
C3_11 C -0.0392(19) 0.136(4) 0.4477(18) 0.258(12) Uiso 0.347(16) 1 d D U P O 2
H3A_11 H -0.067145 0.143863 0.444556 0.310 Uiso 0.347(16) 1 calc R U P O 2
H3B_11 H -0.031429 0.102202 0.428022 0.310 Uiso 0.347(16) 1 calc R U P O 2
C4_11 C -0.019(2) 0.215(4) 0.4480(16) 0.269(13) Uiso 0.347(16) 1 d D U P O 2
H4A_11 H 0.003209 0.211823 0.434175 0.323 Uiso 0.347(16) 1 calc R U P O 2
H4B_11 H -0.036625 0.257103 0.437602 0.323 Uiso 0.347(16) 1 calc R U P O 2
O1_12 O 0.1667(9) 0.723(2) 0.2324(10) 0.188(8) Uiso 0.363(9) 1 d D U P L 1
C1_12 C 0.1885(17) 0.650(3) 0.2436(13) 0.187(9) Uiso 0.363(9) 1 d D U P L 1
H1A_12 H 0.171387 0.602846 0.243925 0.225 Uiso 0.363(9) 1 calc R U P L 1
H1B_12 H 0.201620 0.657101 0.267550 0.225 Uiso 0.363(9) 1 calc R U P L 1
C2_12 C 0.2174(12) 0.639(3) 0.2155(13) 0.201(11) Uiso 0.363(9) 1 d D U P L 1
H2A_12 H 0.242971 0.624870 0.226662 0.241 Uiso 0.363(9) 1 calc R U P L 1
H2B_12 H 0.209059 0.597555 0.197789 0.241 Uiso 0.363(9) 1 calc R U P L 1
C3_12 C 0.2170(11) 0.721(3) 0.1995(12) 0.192(11) Uiso 0.363(9) 1 d D U P L 1
H3A_12 H 0.226962 0.720445 0.175758 0.230 Uiso 0.363(9) 1 calc R U P L 1
H3B_12 H 0.231402 0.759796 0.215083 0.230 Uiso 0.363(9) 1 calc R U P L 1
C4_12 C 0.1749(12) 0.737(3) 0.1973(10) 0.205(11) Uiso 0.363(9) 1 d D U P L 1
H4A_12 H 0.168981 0.792445 0.189834 0.246 Uiso 0.363(9) 1 calc R U P L 1
H4B_12 H 0.160797 0.698914 0.180777 0.246 Uiso 0.363(9) 1 calc R U P L 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.5473(13) . ?
Cu1 N2 2.144(6) . ?
Cu1 O37 1.955(6) . ?
Cu1 O39 1.935(6) . ?
Cu1 O41 1.923(6) . ?
Cu1 O43 1.945(5) . ?
Cu2 N5 2.171(6) 4_575 ?
Cu2 O38 1.948(6) . ?
Cu2 O40 1.917(6) . ?
Cu2 O42 1.954(6) . ?
Cu2 O44 1.949(5) . ?
Cu3 Cu4 2.5497(12) . ?
Cu3 N4 2.151(6) . ?
Cu3 O45 1.945(5) . ?
Cu3 O47 1.962(5) . ?
Cu3 O49 1.937(6) . ?
Cu3 O51 1.939(5) . ?
Cu4 N3 2.166(6) 4_666 ?
Cu4 O46 1.973(5) . ?
Cu4 O48 1.946(5) . ?
Cu4 O50 1.958(6) . ?
Cu4 O52 1.926(5) . ?
Cr1 F1 1.953(4) . ?
Cr1 F8 1.931(4) . ?
Cr1 O1 1.957(5) . ?
Cr1 O3 1.975(5) . ?
Cr1 O30 1.924(6) . ?
Cr1 O32 1.929(5) . ?
Cr2 F1 1.918(4) . ?
Cr2 F2 1.923(4) . ?
Cr2 O2 1.938(5) . ?
Cr2 O4 1.943(6) . ?
Cr2 O5 1.951(6) . ?
Cr2 O7 1.952(5) . ?
Cr3 F2 1.920(4) . ?
Cr3 F3 1.926(3) . ?
Cr3 O6 1.949(4) . ?
Cr3 O8 1.951(5) . ?
Cr3 O9 1.952(5) . ?
Cr3 O11 1.961(5) . ?
Cr4 F3 1.911(4) . ?
Cr4 F4 1.911(4) . ?
Cr4 O10 1.951(5) . ?
Cr4 O12 1.957(5) . ?
Cr4 O13 1.937(5) . ?
Cr4 O15 1.942(5) . ?
Cr5 F4 1.926(4) . ?
Cr5 F5 1.908(4) . ?
Cr5 O14 1.937(6) . ?
Cr5 O16 1.944(6) . ?
Cr5 O17 1.929(5) . ?
Cr5 O19 1.950(6) . ?
Cr6 F5 1.932(4) . ?
Cr6 F6 1.905(4) . ?
Cr6 O18 1.950(5) . ?
Cr6 O20 1.959(5) . ?
Cr6 O21 1.929(5) . ?
Cr6 O23 1.933(5) . ?
Cr7 F6 1.959(4) . ?
Cr7 F7 1.924(4) . ?
Cr7 O22 1.963(5) . ?
Cr7 O24 1.976(5) . ?
Cr7 O25 1.930(5) . ?
Cr7 O27 1.952(5) . ?
Cr8 F7 1.969(4) . ?
Cr8 F8 1.980(4) . ?
Cr8 O26 1.970(5) . ?
Cr8 O28 1.998(5) . ?
Cr8 O29 1.966(5) . ?
Cr8 O31 1.993(5) . ?
O1 C1 1.228(8) . ?
O2 C1 1.235(8) . ?
C1 C2 1.532(13) . ?
C1 C2A 1.537(10) . ?
C2 C3 1.507(14) . ?
C2 C4 1.527(14) . ?
C2 C5 1.509(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O3 C6 1.224(7) . ?
O4 C6 1.251(7) . ?
C6 C7 1.529(12) . ?
C6 C7A 1.516(11) . ?
C7 C8 1.503(13) . ?
C7 C9 1.538(14) . ?
C7 C10 1.520(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O5 C11 1.243(7) . ?
O6 C11 1.246(7) . ?
C11 C12 1.539(8) . ?
C12 C13 1.484(10) . ?
C12 C14 1.532(10) . ?
C12 C15 1.517(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O7 C16 1.247(7) . ?
O8 C16 1.251(7) . ?
C16 C17 1.526(8) . ?
C17 C18 1.522(10) . ?
C17 C19 1.522(9) . ?
C17 C20 1.524(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O9 C21 1.258(7) . ?
O10 C21 1.255(7) . ?
C21 C22 1.526(8) . ?
C22 C23 1.503(9) . ?
C22 C24 1.527(9) . ?
C22 C25 1.506(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O11 C26 1.238(7) . ?
O12 C26 1.258(7) . ?
C26 C27 1.530(11) . ?
C26 C27A 1.534(13) . ?
C27 C28 1.503(12) . ?
C27 C29 1.527(12) . ?
C27 C30 1.531(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O13 C31 1.234(8) . ?
O14 C31 1.250(8) . ?
C31 C32 1.518(9) . ?
C32 C33 1.507(9) . ?
C32 C34 1.526(10) . ?
C32 C35 1.516(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O15 C36 1.246(7) . ?
O16 C36 1.243(7) . ?
C36 C37 1.524(8) . ?
C37 C38 1.513(9) . ?
C37 C39 1.525(9) . ?
C37 C40 1.526(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C41 1.259(8) . ?
O18 C41 1.233(7) . ?
C41 C42 1.520(8) . ?
C42 C43 1.511(10) . ?
C42 C44 1.528(10) . ?
C42 C45 1.529(10) . ?
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 1.237(8) . ?
O20 C46 1.231(7) . ?
C46 C47 1.535(12) . ?
C46 C47A 1.550(10) . ?
C47 C48 1.487(14) . ?
C47 C49 1.533(14) . ?
C47 C50 1.531(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 1.251(7) . ?
O22 C51 1.247(7) . ?
C51 C52 1.530(11) . ?
C51 C52A 1.529(12) . ?
C52 C53 1.518(13) . ?
C52 C54 1.534(13) . ?
C52 C55 1.500(13) . ?
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 1.268(7) . ?
O24 C56 1.235(7) . ?
C56 C57 1.521(8) . ?
C57 C58 1.511(9) . ?
C57 C59 1.541(9) . ?
C57 C60 1.521(9) . ?
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 1.253(8) . ?
O26 C61 1.257(8) . ?
C61 C62 1.527(9) . ?
C62 C63 1.513(9) . ?
C62 C64 1.528(10) . ?
C62 C65 1.509(10) . ?
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 1.263(7) . ?
O28 C66 1.254(7) . ?
C66 C67 1.524(12) . ?
C66 C67A 1.514(10) . ?
C67 C68 1.503(14) . ?
C67 C69 1.526(14) . ?
C67 C70 1.524(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 1.238(8) . ?
O30 C71 1.234(8) . ?
C71 C72 1.519(9) . ?
C72 C73 1.504(10) . ?
C72 C74 1.535(10) . ?
C72 C75 1.509(9) . ?
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 1.240(7) . ?
O32 C76 1.242(7) . ?
C76 C77 1.529(8) . ?
C77 C78 1.525(9) . ?
C77 C79 1.505(9) . ?
C77 C80 1.503(10) . ?
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 . ?
O33 C85 1.328(9) . ?
O33 C86 1.416(8) . ?
O34 C85 1.184(9) . ?
O35 C99 1.433(9) . ?
O35 C102 1.324(9) . ?
O36 C102 1.181(9) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C93 1.470(9) . ?
N1 C94 1.455(9) . ?
N2 C81 1.330(8) . ?
N2 C82 1.329(8) . ?
N3 C81 1.313(8) . ?
N3 C84 1.339(8) . ?
N4 C105 1.337(9) . ?
N4 C106 1.346(9) . ?
N5 C104 1.333(9) . ?
N5 C105 1.295(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.367(9) . ?
C83 C84 1.362(9) . ?
C83 C85 1.473(10) . ?
C84 H84 0.9500 . ?
C86 C87 1.345(9) . ?
C86 C91 1.365(10) . ?
C86 C87A 1.32(2) . ?
C86 C91A 1.40(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.387(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.361(9) . ?
C89 C90 1.366(9) . ?
C89 C92 1.524(10) . ?
C89 C88A 1.382(13) . ?
C89 C90A 1.357(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.382(10) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.478(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.481(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.515(10) . ?
C96 C97 1.374(10) . ?
C96 C101 1.380(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.370(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.342(11) . ?
C99 C100 1.372(11) . ?
C100 H100 0.9500 . ?
C100 C101 1.374(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.506(11) . ?
C103 C104 1.339(10) . ?
C103 C106 1.376(10) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
O37 C107 1.260(9) . ?
O38 C107 1.251(8) . ?
C107 C108 1.539(12) . ?
C107 C149 1.533(14) . ?
C108 C109 1.517(13) . ?
C108 C110 1.519(13) . ?
C108 C111 1.514(12) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
O39 C112 1.250(9) . ?
O40 C112 1.233(9) . ?
C112 C113 1.523(11) . ?
C112 C150 1.533(14) . ?
C113 C114 1.498(12) . ?
C113 C115 1.539(13) . ?
C113 C116 1.529(12) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
O41 C117 1.240(8) . ?
O42 C117 1.277(8) . ?
C117 C118 1.523(10) . ?
C118 C119 1.527(10) . ?
C118 C120 1.523(10) . ?
C118 C121 1.512(10) . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
O43 C122 1.241(8) . ?
O44 C122 1.252(8) . ?
C122 C123 1.526(9) . ?
C123 C124 1.510(10) . ?
C123 C125 1.547(10) . ?
C123 C126 1.522(10) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
O45 C127 1.248(8) . ?
O46 C127 1.249(8) . ?
C127 C128 1.525(9) . ?
C128 C129 1.506(10) . ?
C128 C130 1.529(10) . ?
C128 C131 1.513(10) . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
O47 C132 1.252(8) . ?
O48 C132 1.245(8) . ?
C132 C133 1.528(10) . ?
C132 C148 1.540(14) . ?
C133 C134 1.510(12) . ?
C133 C135 1.519(12) . ?
C133 C136 1.509(12) . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
O49 C137 1.255(9) . ?
O50 C137 1.254(9) . ?
C137 C138 1.531(11) . ?
C137 C147 1.540(13) . ?
C138 C139 1.506(13) . ?
C138 C140 1.542(13) . ?
C138 C141 1.510(13) . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
O51 C142 1.245(7) . ?
O52 C142 1.258(7) . ?
C142 C143 1.538(8) . ?
C143 C144 1.523(9) . ?
C143 C145 1.510(9) . ?
C143 C146 1.513(9) . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C145 H14O 0.9800 . ?
C146 H14P 0.9800 . ?
C146 H14Q 0.9800 . ?
C146 H14R 0.9800 . ?
N05M C069 1.161(17) . ?
C067 H06A 0.9800 . ?
C067 H06B 0.9800 . ?
C067 H06C 0.9800 . ?
C067 C069 1.39(2) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.365(14) . ?
C88A H88A 0.9500 . ?
C90A H90A 0.9500 . ?
C90A C91A 1.366(14) . ?
C91A H91A 0.9500 . ?
C2A C3A 1.505(11) . ?
C2A C4A 1.527(11) . ?
C2A C5A 1.519(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 . ?
C7A C8A 1.501(12) . ?
C7A C9A 1.541(12) . ?
C7A C10A 1.506(12) . ?
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 . ?
C27A C28A 1.511(13) . ?
C27A C29A 1.527(14) . ?
C27A C30A 1.510(14) . ?
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 . ?
C47A C48A 1.506(11) . ?
C47A C49A 1.540(11) . ?
C47A C50A 1.516(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 . ?
C52A C53A 1.508(13) . ?
C52A C54A 1.516(13) . ?
C52A C55A 1.506(13) . ?
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 . ?
C67A C68A 1.504(11) . ?
C67A C69A 1.536(12) . ?
C67A C70A 1.516(11) . ?
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 . ?
O53 H53G 0.8497 . ?
O53 H53H 0.8500 . ?
C147 C1A 1.526(14) . ?
C147 C1B 1.526(14) . ?
C147 C1C 1.510(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C148 C1D 1.524(14) . ?
C148 C1E 1.526(14) . ?
C148 C1F 1.519(14) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C149 C1G 1.510(14) . ?
C149 C1H 1.518(14) . ?
C149 C1I 1.507(14) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C150 C1J 1.514(15) . ?
C150 C1K 1.545(14) . ?
C150 C1L 1.526(15) . ?
C1J H1JA 0.9800 . ?
C1J H1JB 0.9800 . ?
C1J H1JC 0.9800 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
O1_1 C1_1 1.468(14) . ?
O1_1 C4_1 1.446(13) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.523(14) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.453(14) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.490(14) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C1_2 1.449(11) . ?
O1_2 C4_2 1.403(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C2_2 1.527(12) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C2_2 C3_2 1.496(12) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.490(13) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C1_3 1.489(16) . ?
O1_3 C4_3 1.413(16) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_3 C2_3 1.553(16) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C2_3 C3_3 1.488(16) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.529(17) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C1_4 1.475(17) . ?
O1_4 C4_4 1.350(15) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.545(16) . ?
C2_4 C3_4 1.465(17) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.462(16) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_5 C1_5 1.481(17) . ?
O1_5 C4_5 1.399(18) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_5 C2_5 1.541(18) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C2_5 C3_5 1.474(18) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C3_5 C4_5 1.494(18) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_6 C1_6 1.458(15) . ?
O1_6 C4_6 1.394(15) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C1_6 C2_6 1.549(17) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C2_6 C3_6 1.470(15) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C3_6 C4_6 1.494(17) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_7 C1_7 1.480(17) . ?
O1_7 C4_7 1.394(17) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C1_7 C2_7 1.564(17) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C2_7 C3_7 1.490(17) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C3_7 C4_7 1.496(18) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C1_8 1.477(17) . ?
O1_8 C4_8 1.393(17) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C1_8 C2_8 1.540(17) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C2_8 C3_8 1.480(18) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C3_8 C4_8 1.494(18) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
O1_9 C1_9 1.489(17) . ?
O1_9 C4_9 1.397(17) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C1_9 C2_9 1.535(17) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C2_9 C3_9 1.489(17) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C3_9 C4_9 1.491(17) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
O1_10 C1_10 1.468(17) . ?
O1_10 C4_10 1.392(17) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C1_10 C2_10 1.522(17) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C2_10 C3_10 1.479(17) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C3_10 C4_10 1.491(17) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
O1_11 C1_11 1.484(18) . ?
O1_11 C4_11 1.402(18) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C1_11 C2_11 1.540(18) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C2_11 C3_11 1.472(18) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C3_11 C4_11 1.486(18) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
O1_12 C1_12 1.483(17) . ?
O1_12 C4_12 1.396(17) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C1_12 C2_12 1.541(18) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C2_12 C3_12 1.486(18) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C3_12 C4_12 1.504(18) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 Cu2 178.75(17) . . ?
O37 Cu1 Cu2 83.05(18) . . ?
O37 Cu1 N2 98.1(2) . . ?
O39 Cu1 Cu2 84.56(18) . . ?
O39 Cu1 N2 95.1(2) . . ?
O39 Cu1 O37 89.2(3) . . ?
O39 Cu1 O43 170.5(2) . . ?
O41 Cu1 Cu2 85.65(16) . . ?
O41 Cu1 N2 93.2(2) . . ?
O41 Cu1 O37 168.7(2) . . ?
O41 Cu1 O39 90.0(3) . . ?
O41 Cu1 O43 89.0(3) . . ?
O43 Cu1 Cu2 85.94(15) . . ?
O43 Cu1 N2 94.4(2) . . ?
O43 Cu1 O37 90.0(3) . . ?
N5 Cu2 Cu1 170.96(18) 4_575 . ?
O38 Cu2 Cu1 86.64(17) . . ?
O38 Cu2 N5 102.0(2) . 4_575 ?
O38 Cu2 O42 170.7(2) . . ?
O38 Cu2 O44 90.2(3) . . ?
O40 Cu2 Cu1 84.71(19) . . ?
O40 Cu2 N5 98.1(3) . 4_575 ?
O40 Cu2 O38 89.0(3) . . ?
O40 Cu2 O42 90.6(3) . . ?
O40 Cu2 O44 168.5(2) . . ?
O42 Cu2 Cu1 84.12(17) . . ?
O42 Cu2 N5 87.3(2) . 4_575 ?
O44 Cu2 Cu1 83.76(16) . . ?
O44 Cu2 N5 93.3(2) . 4_575 ?
O44 Cu2 O42 88.4(3) . . ?
N4 Cu3 Cu4 175.85(17) . . ?
O45 Cu3 Cu4 86.65(15) . . ?
O45 Cu3 N4 89.2(2) . . ?
O45 Cu3 O47 89.5(3) . . ?
O47 Cu3 Cu4 84.72(15) . . ?
O47 Cu3 N4 95.5(2) . . ?
O49 Cu3 Cu4 85.15(18) . . ?
O49 Cu3 N4 99.0(2) . . ?
O49 Cu3 O45 171.8(2) . . ?
O49 Cu3 O47 89.0(3) . . ?
O49 Cu3 O51 89.6(3) . . ?
O51 Cu3 Cu4 84.54(15) . . ?
O51 Cu3 N4 95.3(2) . . ?
O51 Cu3 O45 90.4(2) . . ?
O51 Cu3 O47 169.2(2) . . ?
N3 Cu4 Cu3 169.34(16) 4_666 . ?
O46 Cu4 Cu3 83.31(16) . . ?
O46 Cu4 N3 86.9(2) . 4_666 ?
O48 Cu4 Cu3 85.32(16) . . ?
O48 Cu4 N3 90.3(2) . 4_666 ?
O48 Cu4 O46 88.6(2) . . ?
O48 Cu4 O50 89.6(3) . . ?
O50 Cu4 Cu3 84.95(18) . . ?
O50 Cu4 N3 104.8(2) . 4_666 ?
O50 Cu4 O46 168.2(2) . . ?
O52 Cu4 Cu3 85.53(16) . . ?
O52 Cu4 N3 98.9(2) . 4_666 ?
O52 Cu4 O46 91.2(3) . . ?
O52 Cu4 O48 170.8(2) . . ?
O52 Cu4 O50 88.7(3) . . ?
F1 Cr1 O1 93.8(2) . . ?
F1 Cr1 O3 89.70(19) . . ?
F8 Cr1 F1 87.87(16) . . ?
F8 Cr1 O1 178.4(2) . . ?
F8 Cr1 O3 89.8(2) . . ?
O1 Cr1 O3 90.0(3) . . ?
O30 Cr1 F1 177.3(2) . . ?
O30 Cr1 F8 91.3(2) . . ?
O30 Cr1 O1 87.1(2) . . ?
O30 Cr1 O3 87.8(3) . . ?
O30 Cr1 O32 91.8(3) . . ?
O32 Cr1 F1 90.8(2) . . ?
O32 Cr1 F8 92.1(2) . . ?
O32 Cr1 O1 88.1(3) . . ?
O32 Cr1 O3 178.1(3) . . ?
F1 Cr2 F2 89.18(16) . . ?
F1 Cr2 O2 94.3(2) . . ?
F1 Cr2 O4 91.03(19) . . ?
F1 Cr2 O5 179.0(2) . . ?
F1 Cr2 O7 89.3(2) . . ?
F2 Cr2 O2 175.9(2) . . ?
F2 Cr2 O4 91.0(2) . . ?
F2 Cr2 O5 90.1(2) . . ?
F2 Cr2 O7 90.53(19) . . ?
O2 Cr2 O4 91.0(3) . . ?
O2 Cr2 O5 86.4(3) . . ?
O2 Cr2 O7 87.4(3) . . ?
O4 Cr2 O5 88.3(3) . . ?
O4 Cr2 O7 178.5(2) . . ?
O5 Cr2 O7 91.4(3) . . ?
F2 Cr3 F3 87.50(15) . . ?
F2 Cr3 O6 94.11(18) . . ?
F2 Cr3 O8 90.69(18) . . ?
F2 Cr3 O9 177.53(18) . . ?
F2 Cr3 O11 90.46(19) . . ?
F3 Cr3 O6 178.22(19) . . ?
F3 Cr3 O8 90.83(18) . . ?
F3 Cr3 O9 90.05(18) . . ?
F3 Cr3 O11 93.10(18) . . ?
O6 Cr3 O8 89.9(2) . . ?
O6 Cr3 O9 88.3(2) . . ?
O6 Cr3 O11 86.1(2) . . ?
O8 Cr3 O9 89.1(2) . . ?
O8 Cr3 O11 175.9(2) . . ?
O9 Cr3 O11 90.0(2) . . ?
F3 Cr4 O10 91.48(18) . . ?
F3 Cr4 O12 91.94(19) . . ?
F3 Cr4 O13 178.28(19) . . ?
F3 Cr4 O15 90.07(18) . . ?
F4 Cr4 F3 89.57(16) . . ?
F4 Cr4 O10 178.91(19) . . ?
F4 Cr4 O12 89.09(19) . . ?
F4 Cr4 O13 91.88(19) . . ?
F4 Cr4 O15 92.40(19) . . ?
O10 Cr4 O12 91.2(2) . . ?
O13 Cr4 O10 87.1(2) . . ?
O13 Cr4 O12 87.2(2) . . ?
O13 Cr4 O15 90.8(2) . . ?
O15 Cr4 O10 87.3(2) . . ?
O15 Cr4 O12 177.5(2) . . ?
F4 Cr5 O14 90.4(2) . . ?
F4 Cr5 O16 91.34(19) . . ?
F4 Cr5 O17 176.9(2) . . ?
F4 Cr5 O19 89.9(2) . . ?
F5 Cr5 F4 89.73(16) . . ?
F5 Cr5 O14 177.2(3) . . ?
F5 Cr5 O16 90.9(2) . . ?
F5 Cr5 O17 92.7(2) . . ?
F5 Cr5 O19 91.1(2) . . ?
O14 Cr5 O16 91.9(3) . . ?
O14 Cr5 O19 86.1(3) . . ?
O16 Cr5 O19 177.7(3) . . ?
O17 Cr5 O14 87.3(3) . . ?
O17 Cr5 O16 86.8(3) . . ?
O17 Cr5 O19 91.9(3) . . ?
F5 Cr6 O18 92.15(19) . . ?
F5 Cr6 O20 90.45(18) . . ?
F5 Cr6 O23 89.9(2) . . ?
F6 Cr6 F5 88.57(15) . . ?
F6 Cr6 O18 177.93(19) . . ?
F6 Cr6 O20 90.19(19) . . ?
F6 Cr6 O21 92.30(19) . . ?
F6 Cr6 O23 91.18(18) . . ?
O18 Cr6 O20 91.7(2) . . ?
O21 Cr6 F5 178.0(2) . . ?
O21 Cr6 O18 87.1(2) . . ?
O21 Cr6 O20 87.7(2) . . ?
O21 Cr6 O23 91.9(2) . . ?
O23 Cr6 O18 86.9(2) . . ?
O23 Cr6 O20 178.6(2) . . ?
F6 Cr7 O22 94.13(19) . . ?
F6 Cr7 O24 89.05(18) . . ?
F7 Cr7 F6 86.67(16) . . ?
F7 Cr7 O22 179.2(2) . . ?
F7 Cr7 O24 89.19(18) . . ?
F7 Cr7 O25 91.39(19) . . ?
F7 Cr7 O27 93.94(18) . . ?
O22 Cr7 O24 90.5(2) . . ?
O25 Cr7 F6 177.52(19) . . ?
O25 Cr7 O22 87.8(2) . . ?
O25 Cr7 O24 89.4(2) . . ?
O25 Cr7 O27 92.4(2) . . ?
O27 Cr7 F6 89.30(19) . . ?
O27 Cr7 O22 86.4(2) . . ?
O27 Cr7 O24 176.4(2) . . ?
F7 Cr8 F8 85.67(16) . . ?
F7 Cr8 O26 91.30(19) . . ?
F7 Cr8 O28 91.17(19) . . ?
F7 Cr8 O31 90.09(19) . . ?
F8 Cr8 O28 87.96(19) . . ?
F8 Cr8 O31 90.52(18) . . ?
O26 Cr8 F8 177.0(2) . . ?
O26 Cr8 O28 92.4(2) . . ?
O26 Cr8 O31 89.2(2) . . ?
O29 Cr8 F7 177.7(2) . . ?
O29 Cr8 F8 92.29(19) . . ?
O29 Cr8 O26 90.7(2) . . ?
O29 Cr8 O28 87.7(2) . . ?
O29 Cr8 O31 91.0(2) . . ?
O31 Cr8 O28 177.9(2) . . ?
Cr2 F1 Cr1 121.81(18) . . ?
Cr3 F2 Cr2 123.22(19) . . ?
Cr4 F3 Cr3 123.13(19) . . ?
Cr4 F4 Cr5 123.93(19) . . ?
Cr5 F5 Cr6 123.45(19) . . ?
Cr6 F6 Cr7 121.38(18) . . ?
Cr7 F7 Cr8 121.89(19) . . ?
Cr1 F8 Cr8 121.90(19) . . ?
C1 O1 Cr1 135.7(5) . . ?
C1 O2 Cr2 134.8(5) . . ?
O1 C1 O2 125.0(6) . . ?
O1 C1 C2 118.4(10) . . ?
O1 C1 C2A 116.2(7) . . ?
O2 C1 C2 116.5(10) . . ?
O2 C1 C2A 118.7(7) . . ?
C3 C2 C1 105.6(15) . . ?
C3 C2 C4 109.9(18) . . ?
C3 C2 C5 112.5(18) . . ?
C4 C2 C1 107.9(15) . . ?
C5 C2 C1 110.1(15) . . ?
C5 C2 C4 110.7(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 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O3 Cr1 134.4(5) . . ?
C6 O4 Cr2 135.7(5) . . ?
O3 C6 O4 124.5(6) . . ?
O3 C6 C7 114.1(10) . . ?
O3 C6 C7A 118.5(8) . . ?
O4 C6 C7 121.4(10) . . ?
O4 C6 C7A 116.7(8) . . ?
C6 C7 C9 105.9(14) . . ?
C8 C7 C6 110.2(17) . . ?
C8 C7 C9 110.3(17) . . ?
C8 C7 C10 111.1(17) . . ?
C10 C7 C6 111.3(14) . . ?
C10 C7 C9 107.9(15) . . ?
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 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O5 Cr2 131.5(5) . . ?
C11 O6 Cr3 132.5(4) . . ?
O5 C11 O6 126.4(6) . . ?
O5 C11 C12 116.7(6) . . ?
O6 C11 C12 116.9(6) . . ?
C13 C12 C11 106.0(7) . . ?
C13 C12 C14 113.8(9) . . ?
C13 C12 C15 111.4(9) . . ?
C14 C12 C11 108.6(6) . . ?
C15 C12 C11 110.1(6) . . ?
C15 C12 C14 106.9(8) . . ?
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 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 Cr2 137.6(5) . . ?
C16 O8 Cr3 129.3(4) . . ?
O7 C16 O8 125.0(6) . . ?
O7 C16 C17 115.5(6) . . ?
O8 C16 C17 119.5(6) . . ?
C18 C17 C16 108.3(6) . . ?
C18 C17 C19 111.0(8) . . ?
C18 C17 C20 109.4(7) . . ?
C19 C17 C16 110.9(6) . . ?
C19 C17 C20 111.2(7) . . ?
C20 C17 C16 105.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O9 Cr3 129.8(4) . . ?
C21 O10 Cr4 135.1(4) . . ?
O9 C21 C22 116.9(6) . . ?
O10 C21 O9 125.6(6) . . ?
O10 C21 C22 117.5(6) . . ?
C21 C22 C24 109.5(6) . . ?
C23 C22 C21 107.4(6) . . ?
C23 C22 C24 109.6(7) . . ?
C23 C22 C25 111.8(7) . . ?
C25 C22 C21 107.0(6) . . ?
C25 C22 C24 111.3(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O11 Cr3 135.8(4) . . ?
C26 O12 Cr4 128.3(4) . . ?
O11 C26 O12 125.8(6) . . ?
O11 C26 C27 114.3(8) . . ?
O11 C26 C27A 120.6(11) . . ?
O12 C26 C27 119.8(8) . . ?
O12 C26 C27A 112.4(11) . . ?
C26 C27 C30 107.7(10) . . ?
C28 C27 C26 110.8(15) . . ?
C28 C27 C29 111.1(14) . . ?
C28 C27 C30 110.7(13) . . ?
C29 C27 C26 108.0(11) . . ?
C29 C27 C30 108.3(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O13 Cr4 134.8(5) . . ?
C31 O14 Cr5 134.8(5) . . ?
O13 C31 O14 125.3(7) . . ?
O13 C31 C32 118.1(6) . . ?
O14 C31 C32 116.5(6) . . ?
C31 C32 C34 106.9(7) . . ?
C33 C32 C31 110.6(6) . . ?
C33 C32 C34 109.8(9) . . ?
C33 C32 C35 109.9(7) . . ?
C35 C32 C31 108.3(7) . . ?
C35 C32 C34 111.2(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 Cr4 133.6(4) . . ?
C36 O16 Cr5 136.3(5) . . ?
O15 C36 C37 117.6(6) . . ?
O16 C36 O15 124.8(6) . . ?
O16 C36 C37 117.4(6) . . ?
C36 C37 C39 108.9(6) . . ?
C36 C37 C40 106.3(6) . . ?
C38 C37 C36 111.4(6) . . ?
C38 C37 C39 110.4(7) . . ?
C38 C37 C40 109.9(6) . . ?
C39 C37 C40 109.9(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 Cr5 134.3(5) . . ?
C41 O18 Cr6 134.5(4) . . ?
O17 C41 C42 116.1(7) . . ?
O18 C41 O17 124.2(6) . . ?
O18 C41 C42 119.5(6) . . ?
C41 C42 C44 107.2(7) . . ?
C41 C42 C45 109.9(7) . . ?
C43 C42 C41 107.9(7) . . ?
C43 C42 C44 113.8(9) . . ?
C43 C42 C45 109.2(8) . . ?
C44 C42 C45 108.8(8) . . ?
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 Cr5 134.9(5) . . ?
C46 O20 Cr6 134.5(5) . . ?
O19 C46 C47 104.1(9) . . ?
O19 C46 C47A 124.4(7) . . ?
O20 C46 O19 125.0(6) . . ?
O20 C46 C47 130.9(10) . . ?
O20 C46 C47A 110.6(7) . . ?
C48 C47 C46 107.2(15) . . ?
C48 C47 C49 116.3(17) . . ?
C48 C47 C50 111.7(16) . . ?
C49 C47 C46 108.7(15) . . ?
C50 C47 C46 106.9(14) . . ?
C50 C47 C49 105.7(16) . . ?
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 Cr6 131.1(4) . . ?
C51 O22 Cr7 133.8(5) . . ?
O21 C51 C52 119.3(8) . . ?
O21 C51 C52A 117.1(8) . . ?
O22 C51 O21 124.5(6) . . ?
O22 C51 C52 116.1(8) . . ?
O22 C51 C52A 118.3(8) . . ?
C51 C52 C54 108.1(11) . . ?
C53 C52 C51 107.5(11) . . ?
C53 C52 C54 109.1(13) . . ?
C55 C52 C51 110.5(11) . . ?
C55 C52 C53 111.4(13) . . ?
C55 C52 C54 110.2(13) . . ?
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 Cr6 136.6(4) . . ?
C56 O24 Cr7 128.8(4) . . ?
O23 C56 C57 114.5(6) . . ?
O24 C56 O23 124.9(6) . . ?
O24 C56 C57 120.5(6) . . ?
C56 C57 C59 108.0(6) . . ?
C58 C57 C56 110.6(6) . . ?
C58 C57 C59 111.4(6) . . ?
C58 C57 C60 111.3(7) . . ?
C60 C57 C56 106.4(6) . . ?
C60 C57 C59 109.0(7) . . ?
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 Cr7 132.1(5) . . ?
C61 O26 Cr8 135.1(5) . . ?
O25 C61 O26 125.6(6) . . ?
O25 C61 C62 116.4(6) . . ?
O26 C61 C62 118.0(6) . . ?
C61 C62 C64 104.9(7) . . ?
C63 C62 C61 108.9(6) . . ?
C63 C62 C64 109.5(7) . . ?
C65 C62 C61 110.8(7) . . ?
C65 C62 C63 111.6(8) . . ?
C65 C62 C64 110.9(8) . . ?
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 Cr7 135.7(4) . . ?
C66 O28 Cr8 130.5(4) . . ?
O27 C66 C67 113.7(9) . . ?
O27 C66 C67A 118.0(7) . . ?
O28 C66 O27 125.8(6) . . ?
O28 C66 C67 120.4(9) . . ?
O28 C66 C67A 116.1(7) . . ?
C66 C67 C69 106.5(14) . . ?
C68 C67 C66 107.9(15) . . ?
C68 C67 C69 112.7(17) . . ?
C68 C67 C70 108.9(17) . . ?
C70 C67 C66 111.8(14) . . ?
C70 C67 C69 109.0(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 Cr8 134.8(5) . . ?
C71 O30 Cr1 136.5(5) . . ?
O29 C71 C72 118.7(7) . . ?
O30 C71 O29 124.7(6) . . ?
O30 C71 C72 116.6(6) . . ?
C71 C72 C74 109.1(7) . . ?
C73 C72 C71 107.0(7) . . ?
C73 C72 C74 110.8(9) . . ?
C73 C72 C75 110.2(8) . . ?
C75 C72 C71 109.8(7) . . ?
C75 C72 C74 109.9(8) . . ?
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 Cr8 132.1(4) . . ?
C76 O32 Cr1 137.2(5) . . ?
O31 C76 O32 125.4(6) . . ?
O31 C76 C77 118.7(6) . . ?
O32 C76 C77 115.7(6) . . ?
C78 C77 C76 105.3(6) . . ?
C79 C77 C76 111.4(6) . . ?
C79 C77 C78 111.1(7) . . ?
C80 C77 C76 108.7(7) . . ?
C80 C77 C78 109.4(9) . . ?
C80 C77 C79 110.7(7) . . ?
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 . . ?
C85 O33 C86 121.3(4) . . ?
C102 O35 C99 111.7(6) . . ?
H1A N1 H1B 107.0 . . ?
C93 N1 H1A 107.6 . . ?
C93 N1 H1B 107.6 . . ?
C94 N1 H1A 107.6 . . ?
C94 N1 H1B 107.6 . . ?
C94 N1 C93 119.0(6) . . ?
C81 N2 Cu1 119.1(5) . . ?
C82 N2 Cu1 124.2(5) . . ?
C82 N2 C81 116.5(6) . . ?
C81 N3 Cu4 126.9(5) . 4_565 ?
C81 N3 C84 115.7(6) . . ?
C84 N3 Cu4 116.9(5) . 4_565 ?
C105 N4 Cu3 118.8(5) . . ?
C105 N4 C106 116.9(6) . . ?
C106 N4 Cu3 123.9(5) . . ?
C104 N5 Cu2 115.7(5) . 4_676 ?
C105 N5 Cu2 127.6(5) . 4_676 ?
C105 N5 C104 116.7(7) . . ?
N2 C81 H81 116.8 . . ?
N3 C81 N2 126.4(7) . . ?
N3 C81 H81 116.8 . . ?
N2 C82 H82 119.1 . . ?
N2 C82 C83 121.7(7) . . ?
C83 C82 H82 119.1 . . ?
C82 C83 C85 119.4(6) . . ?
C84 C83 C82 117.1(7) . . ?
C84 C83 C85 123.5(6) . . ?
N3 C84 C83 122.5(7) . . ?
N3 C84 H84 118.7 . . ?
C83 C84 H84 118.7 . . ?
O33 C85 C83 109.7(7) . . ?
O34 C85 O33 124.1(7) . . ?
O34 C85 C83 126.1(7) . . ?
C87 C86 O33 120.7(7) . . ?
C87 C86 C91 122.1(7) . . ?
C91 C86 O33 117.2(7) . . ?
C87A C86 O33 119.7(8) . . ?
C87A C86 C91A 121.1(10) . . ?
C91A C86 O33 118.9(7) . . ?
C86 C87 H87 120.4 . . ?
C86 C87 C88 119.1(7) . . ?
C88 C87 H87 120.4 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.9(7) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 C90 120.2(7) . . ?
C88 C89 C92 123.5(6) . . ?
C90 C89 C92 116.3(6) . . ?
C88A C89 C92 123.9(9) . . ?
C90A C89 C92 116.8(9) . . ?
C90A C89 C88A 119.3(10) . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.3(7) . . ?
C91 C90 H90 119.9 . . ?
C86 C91 C90 118.4(7) . . ?
C86 C91 H91 120.8 . . ?
C90 C91 H91 120.8 . . ?
C89 C92 H92A 108.3 . . ?
C89 C92 H92B 108.3 . . ?
H92A C92 H92B 107.4 . . ?
C93 C92 C89 115.8(6) . . ?
C93 C92 H92A 108.3 . . ?
C93 C92 H92B 108.3 . . ?
N1 C93 C92 111.2(6) . . ?
N1 C93 H93A 109.4 . . ?
N1 C93 H93B 109.4 . . ?
C92 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
N1 C94 H94A 109.2 . . ?
N1 C94 H94B 109.2 . . ?
N1 C94 C95 112.0(6) . . ?
H94A C94 H94B 107.9 . . ?
C95 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C94 C95 H95A 108.7 . . ?
C94 C95 H95B 108.7 . . ?
C94 C95 C96 114.4(6) . . ?
H95A C95 H95B 107.6 . . ?
C96 C95 H95A 108.7 . . ?
C96 C95 H95B 108.7 . . ?
C97 C96 C95 122.5(7) . . ?
C97 C96 C101 118.2(7) . . ?
C101 C96 C95 119.3(7) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 C96 121.1(7) . . ?
C98 C97 H97 119.4 . . ?
C97 C98 H98 120.5 . . ?
C99 C98 C97 119.1(8) . . ?
C99 C98 H98 120.5 . . ?
C98 C99 O35 118.7(7) . . ?
C98 C99 C100 122.4(7) . . ?
C100 C99 O35 118.8(7) . . ?
C99 C100 H100 121.1 . . ?
C99 C100 C101 117.8(7) . . ?
C101 C100 H100 121.1 . . ?
C96 C101 H101 119.3 . . ?
C100 C101 C96 121.3(8) . . ?
C100 C101 H101 119.3 . . ?
O35 C102 C103 112.4(6) . . ?
O36 C102 O35 126.8(7) . . ?
O36 C102 C103 120.8(7) . . ?
C104 C103 C102 118.2(7) . . ?
C104 C103 C106 117.6(7) . . ?
C106 C103 C102 124.2(7) . . ?
N5 C104 C103 122.9(7) . . ?
N5 C104 H104 118.5 . . ?
C103 C104 H104 118.5 . . ?
N4 C105 H105 117.2 . . ?
N5 C105 N4 125.6(7) . . ?
N5 C105 H105 117.2 . . ?
N4 C106 C103 120.2(6) . . ?
N4 C106 H106 119.9 . . ?
C103 C106 H106 119.9 . . ?
C107 O37 Cu1 124.9(5) . . ?
C107 O38 Cu2 121.1(6) . . ?
O37 C107 C108 120.3(8) . . ?
O37 C107 C149 114.5(12) . . ?
O38 C107 O37 123.2(8) . . ?
O38 C107 C108 116.4(8) . . ?
O38 C107 C149 121.9(13) . . ?
C109 C108 C107 106.3(12) . . ?
C109 C108 C110 108.1(13) . . ?
C110 C108 C107 111.1(11) . . ?
C111 C108 C107 109.8(11) . . ?
C111 C108 C109 110.1(13) . . ?
C111 C108 C110 111.4(13) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 O39 Cu1 121.7(5) . . ?
C112 O40 Cu2 123.0(5) . . ?
O39 C112 C113 117.2(8) . . ?
O39 C112 C150 122.7(15) . . ?
O40 C112 O39 124.9(7) . . ?
O40 C112 C113 117.9(8) . . ?
O40 C112 C150 112.2(15) . . ?
C112 C113 C115 103.8(11) . . ?
C112 C113 C116 107.4(11) . . ?
C114 C113 C112 112.7(10) . . ?
C114 C113 C115 110.4(13) . . ?
C114 C113 C116 111.1(12) . . ?
C116 C113 C115 111.3(13) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C113 C116 H11M 109.5 . . ?
C113 C116 H11N 109.5 . . ?
C113 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C117 O41 Cu1 123.5(5) . . ?
C117 O42 Cu2 122.6(5) . . ?
O41 C117 O42 123.2(8) . . ?
O41 C117 C118 120.7(7) . . ?
O42 C117 C118 116.1(7) . . ?
C117 C118 C119 105.8(8) . . ?
C120 C118 C117 110.2(8) . . ?
C120 C118 C119 111.3(9) . . ?
C121 C118 C117 111.1(7) . . ?
C121 C118 C119 109.2(8) . . ?
C121 C118 C120 109.2(9) . . ?
C118 C119 H11P 109.5 . . ?
C118 C119 H11Q 109.5 . . ?
C118 C119 H11R 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C122 O43 Cu1 121.1(5) . . ?
C122 O44 Cu2 123.3(5) . . ?
O43 C122 O44 124.9(7) . . ?
O43 C122 C123 118.1(6) . . ?
O44 C122 C123 116.9(6) . . ?
C122 C123 C125 105.7(8) . . ?
C124 C123 C122 111.4(7) . . ?
C124 C123 C125 110.8(8) . . ?
C124 C123 C126 112.9(9) . . ?
C126 C123 C122 108.6(7) . . ?
C126 C123 C125 107.1(8) . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C125 H12J 109.5 . . ?
C123 C125 H12K 109.5 . . ?
C123 C125 H12L 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C123 C126 H12M 109.5 . . ?
C123 C126 H12N 109.5 . . ?
C123 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C127 O45 Cu3 121.5(5) . . ?
C127 O46 Cu4 124.0(5) . . ?
O45 C127 O46 124.3(7) . . ?
O45 C127 C128 117.3(6) . . ?
O46 C127 C128 118.3(7) . . ?
C127 C128 C130 105.7(7) . . ?
C129 C128 C127 111.0(7) . . ?
C129 C128 C130 111.0(8) . . ?
C129 C128 C131 110.8(7) . . ?
C131 C128 C127 109.5(7) . . ?
C131 C128 C130 108.7(8) . . ?
C128 C129 H12P 109.5 . . ?
C128 C129 H12Q 109.5 . . ?
C128 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C128 C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
C128 C130 H13F 109.5 . . ?
H13D C130 H13E 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C128 C131 H13G 109.5 . . ?
C128 C131 H13H 109.5 . . ?
C128 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C132 O47 Cu3 122.5(5) . . ?
C132 O48 Cu4 122.7(4) . . ?
O47 C132 C133 120.2(7) . . ?
O47 C132 C148 109.1(12) . . ?
O48 C132 O47 124.7(6) . . ?
O48 C132 C133 115.0(7) . . ?
O48 C132 C148 125.9(12) . . ?
C134 C133 C132 106.5(9) . . ?
C134 C133 C135 108.7(11) . . ?
C135 C133 C132 111.2(9) . . ?
C136 C133 C132 105.9(9) . . ?
C136 C133 C134 113.8(11) . . ?
C136 C133 C135 110.6(11) . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
C133 C135 H13O 109.5 . . ?
H13M C135 H13N 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
C133 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C137 O49 Cu3 123.3(5) . . ?
C137 O50 Cu4 122.4(5) . . ?
O49 C137 C138 116.3(9) . . ?
O49 C137 C147 117.4(12) . . ?
O50 C137 O49 124.1(7) . . ?
O50 C137 C138 118.3(9) . . ?
O50 C137 C147 116.9(11) . . ?
C137 C138 C140 107.1(15) . . ?
C139 C138 C137 108.4(11) . . ?
C139 C138 C140 112.4(15) . . ?
C139 C138 C141 110.9(14) . . ?
C141 C138 C137 108.8(13) . . ?
C141 C138 C140 109.1(15) . . ?
C138 C139 H13S 109.5 . . ?
C138 C139 H13T 109.5 . . ?
C138 C139 H13U 109.5 . . ?
H13S C139 H13T 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 109.5 . . ?
C138 C140 H14D 109.5 . . ?
C138 C140 H14E 109.5 . . ?
C138 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C138 C141 H14G 109.5 . . ?
C138 C141 H14H 109.5 . . ?
C138 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
C142 O51 Cu3 123.0(4) . . ?
C142 O52 Cu4 122.2(5) . . ?
O51 C142 O52 124.6(6) . . ?
O51 C142 C143 119.8(6) . . ?
O52 C142 C143 115.5(6) . . ?
C144 C143 C142 107.8(6) . . ?
C145 C143 C142 108.9(6) . . ?
C145 C143 C144 108.0(7) . . ?
C145 C143 C146 110.8(7) . . ?
C146 C143 C142 110.4(6) . . ?
C146 C143 C144 110.8(7) . . ?
C143 C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
C143 C144 H14L 109.5 . . ?
H14J C144 H14K 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
C143 C145 H14M 109.5 . . ?
C143 C145 H14N 109.5 . . ?
C143 C145 H14O 109.5 . . ?
H14M C145 H14N 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
C143 C146 H14P 109.5 . . ?
C143 C146 H14Q 109.5 . . ?
C143 C146 H14R 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
H14P C146 H14R 109.5 . . ?
H14Q C146 H14R 109.5 . . ?
H06A C067 H06B 109.5 . . ?
H06A C067 H06C 109.5 . . ?
H06B C067 H06C 109.5 . . ?
C069 C067 H06A 109.5 . . ?
C069 C067 H06B 109.5 . . ?
C069 C067 H06C 109.5 . . ?
N05M C069 C067 180(2) . . ?
C86 C87A H87A 120.3 . . ?
C86 C87A C88A 119.3(13) . . ?
C88A C87A H87A 120.3 . . ?
C89 C88A H88A 119.7 . . ?
C87A C88A C89 120.7(13) . . ?
C87A C88A H88A 119.7 . . ?
C89 C90A H90A 119.9 . . ?
C89 C90A C91A 120.1(14) . . ?
C91A C90A H90A 119.9 . . ?
C86 C91A H91A 120.7 . . ?
C90A C91A C86 118.7(13) . . ?
C90A C91A H91A 120.7 . . ?
C3A C2A C1 110.2(8) . . ?
C3A C2A C4A 110.3(11) . . ?
C3A C2A C5A 112.2(11) . . ?
C4A C2A C1 106.2(8) . . ?
C5A C2A C1 109.7(9) . . ?
C5A C2A C4A 108.2(10) . . ?
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 . . ?
C6 C7A C9A 103.1(10) . . ?
C8A C7A C6 108.3(13) . . ?
C8A C7A C9A 112.9(12) . . ?
C8A C7A C10A 111.7(12) . . ?
C10A C7A C6 110.6(11) . . ?
C10A C7A C9A 110.0(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 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 . . ?
C28A C27A C26 110(2) . . ?
C28A C27A C29A 110.6(17) . . ?
C29A C27A C26 105.7(15) . . ?
C30A C27A C26 107.1(16) . . ?
C30A C27A C28A 112.6(16) . . ?
C30A C27A C29A 110.5(16) . . ?
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 . . ?
C48A C47A C46 113.5(8) . . ?
C48A C47A C49A 110.5(9) . . ?
C48A C47A C50A 110.9(9) . . ?
C49A C47A C46 103.2(7) . . ?
C50A C47A C46 108.7(8) . . ?
C50A C47A C49A 109.6(9) . . ?
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 . . ?
C53A C52A C51 111.2(12) . . ?
C53A C52A C54A 112.0(13) . . ?
C54A C52A C51 105.9(11) . . ?
C55A C52A C51 106.8(11) . . ?
C55A C52A C53A 111.9(14) . . ?
C55A C52A C54A 108.8(14) . . ?
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 . . ?
C66 C67A C69A 104.8(9) . . ?
C66 C67A C70A 109.3(9) . . ?
C68A C67A C66 113.5(9) . . ?
C68A C67A C69A 110.2(11) . . ?
C68A C67A C70A 110.3(10) . . ?
C70A C67A C69A 108.4(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 . . ?
H53G O53 H53H 104.5 . . ?
C1A C147 C137 109(2) . . ?
C1A C147 C1B 110.2(17) . . ?
C1B C147 C137 112.0(16) . . ?
C1C C147 C137 104.5(18) . . ?
C1C C147 C1A 110.5(18) . . ?
C1C C147 C1B 110.5(16) . . ?
C147 C1A H1AA 109.5 . . ?
C147 C1A H1AB 109.5 . . ?
C147 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C147 C1B H1BA 109.5 . . ?
C147 C1B H1BB 109.5 . . ?
C147 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C147 C1C H1CA 109.5 . . ?
C147 C1C H1CB 109.5 . . ?
C147 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1D C148 C132 118(2) . . ?
C1D C148 C1E 108.1(17) . . ?
C1E C148 C132 108(2) . . ?
C1F C148 C132 103.7(19) . . ?
C1F C148 C1D 109.2(18) . . ?
C1F C148 C1E 110.1(18) . . ?
C148 C1D H1DA 109.5 . . ?
C148 C1D H1DB 109.5 . . ?
C148 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C148 C1E H1EA 109.5 . . ?
C148 C1E H1EB 109.5 . . ?
C148 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C148 C1F H1FA 109.5 . . ?
C148 C1F H1FB 109.5 . . ?
C148 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C1G C149 C107 107(2) . . ?
C1G C149 C1H 112.1(18) . . ?
C1H C149 C107 108(2) . . ?
C1I C149 C107 98(2) . . ?
C1I C149 C1G 115.5(19) . . ?
C1I C149 C1H 114.5(18) . . ?
C149 C1G H1GA 109.5 . . ?
C149 C1G H1GB 109.5 . . ?
C149 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C149 C1H H1HA 109.5 . . ?
C149 C1H H1HB 109.5 . . ?
C149 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C149 C1I H1IA 109.5 . . ?
C149 C1I H1IB 109.5 . . ?
C149 C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C112 C150 C1K 113(2) . . ?
C1J C150 C112 108(2) . . ?
C1J C150 C1K 107.9(18) . . ?
C1J C150 C1L 110.3(19) . . ?
C1L C150 C112 108(3) . . ?
C1L C150 C1K 109.2(18) . . ?
C150 C1J H1JA 109.5 . . ?
C150 C1J H1JB 109.5 . . ?
C150 C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C150 C1K H1KA 109.5 . . ?
C150 C1K H1KB 109.5 . . ?
C150 C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C150 C1L H1LA 109.5 . . ?
C150 C1L H1LB 109.5 . . ?
C150 C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C4_1 O1_1 C1_1 109.1(11) . . ?
O1_1 C1_1 H1A_1 110.8 . . ?
O1_1 C1_1 H1B_1 110.8 . . ?
O1_1 C1_1 C2_1 104.6(12) . . ?
H1A_1 C1_1 H1B_1 108.9 . . ?
C2_1 C1_1 H1A_1 110.8 . . ?
C2_1 C1_1 H1B_1 110.8 . . ?
C1_1 C2_1 H2A_1 111.8 . . ?
C1_1 C2_1 H2B_1 111.8 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C3_1 C2_1 C1_1 100.0(12) . . ?
C3_1 C2_1 H2A_1 111.8 . . ?
C3_1 C2_1 H2B_1 111.8 . . ?
C2_1 C3_1 H3A_1 110.8 . . ?
C2_1 C3_1 H3B_1 110.8 . . ?
C2_1 C3_1 C4_1 104.7(12) . . ?
H3A_1 C3_1 H3B_1 108.9 . . ?
C4_1 C3_1 H3A_1 110.8 . . ?
C4_1 C3_1 H3B_1 110.8 . . ?
O1_1 C4_1 C3_1 100.9(11) . . ?
O1_1 C4_1 H4A_1 111.6 . . ?
O1_1 C4_1 H4B_1 111.6 . . ?
C3_1 C4_1 H4A_1 111.6 . . ?
C3_1 C4_1 H4B_1 111.6 . . ?
H4A_1 C4_1 H4B_1 109.4 . . ?
C4_2 O1_2 C1_2 105.6(8) . . ?
O1_2 C1_2 H1A_2 110.1 . . ?
O1_2 C1_2 H1B_2 110.1 . . ?
O1_2 C1_2 C2_2 108.1(8) . . ?
H1A_2 C1_2 H1B_2 108.4 . . ?
C2_2 C1_2 H1A_2 110.1 . . ?
C2_2 C1_2 H1B_2 110.1 . . ?
C1_2 C2_2 H2A_2 111.4 . . ?
C1_2 C2_2 H2B_2 111.4 . . ?
H2A_2 C2_2 H2B_2 109.3 . . ?
C3_2 C2_2 C1_2 101.9(9) . . ?
C3_2 C2_2 H2A_2 111.4 . . ?
C3_2 C2_2 H2B_2 111.4 . . ?
C2_2 C3_2 H3A_2 111.0 . . ?
C2_2 C3_2 H3B_2 111.0 . . ?
H3A_2 C3_2 H3B_2 109.0 . . ?
C4_2 C3_2 C2_2 104.0(10) . . ?
C4_2 C3_2 H3A_2 111.0 . . ?
C4_2 C3_2 H3B_2 111.0 . . ?
O1_2 C4_2 C3_2 104.7(10) . . ?
O1_2 C4_2 H4A_2 110.8 . . ?
O1_2 C4_2 H4B_2 110.8 . . ?
C3_2 C4_2 H4A_2 110.8 . . ?
C3_2 C4_2 H4B_2 110.8 . . ?
H4A_2 C4_2 H4B_2 108.9 . . ?
C4_3 O1_3 C1_3 106.0(14) . . ?
O1_3 C1_3 H1A_3 111.0 . . ?
O1_3 C1_3 H1B_3 111.0 . . ?
O1_3 C1_3 C2_3 103.8(14) . . ?
H1A_3 C1_3 H1B_3 109.0 . . ?
C2_3 C1_3 H1A_3 111.0 . . ?
C2_3 C1_3 H1B_3 111.0 . . ?
C1_3 C2_3 H2A_3 112.1 . . ?
C1_3 C2_3 H2B_3 112.1 . . ?
H2A_3 C2_3 H2B_3 109.7 . . ?
C3_3 C2_3 C1_3 98.4(14) . . ?
C3_3 C2_3 H2A_3 112.1 . . ?
C3_3 C2_3 H2B_3 112.1 . . ?
C2_3 C3_3 H3A_3 112.0 . . ?
C2_3 C3_3 H3B_3 112.0 . . ?
C2_3 C3_3 C4_3 98.7(15) . . ?
H3A_3 C3_3 H3B_3 109.7 . . ?
C4_3 C3_3 H3A_3 112.0 . . ?
C4_3 C3_3 H3B_3 112.0 . . ?
O1_3 C4_3 C3_3 106.9(16) . . ?
O1_3 C4_3 H4A_3 110.4 . . ?
O1_3 C4_3 H4B_3 110.4 . . ?
C3_3 C4_3 H4A_3 110.4 . . ?
C3_3 C4_3 H4B_3 110.4 . . ?
H4A_3 C4_3 H4B_3 108.6 . . ?
C4_4 O1_4 C1_4 109.0(13) . . ?
O1_4 C1_4 H1A_4 110.8 . . ?
O1_4 C1_4 H1B_4 110.7 . . ?
O1_4 C1_4 C2_4 105.0(14) . . ?
H1A_4 C1_4 H1B_4 108.8 . . ?
C2_4 C1_4 H1A_4 110.8 . . ?
C2_4 C1_4 H1B_4 110.7 . . ?
C3_4 C2_4 C1_4 102.9(14) . . ?
C2_4 C3_4 H3A_4 110.7 . . ?
C2_4 C3_4 H3B_4 110.7 . . ?
H3A_4 C3_4 H3B_4 108.8 . . ?
C4_4 C3_4 C2_4 105.4(15) . . ?
C4_4 C3_4 H3A_4 110.7 . . ?
C4_4 C3_4 H3B_4 110.7 . . ?
O1_4 C4_4 C3_4 108.1(15) . . ?
O1_4 C4_4 H4A_4 110.1 . . ?
O1_4 C4_4 H4B_4 110.1 . . ?
C3_4 C4_4 H4A_4 110.1 . . ?
C3_4 C4_4 H4B_4 110.1 . . ?
H4A_4 C4_4 H4B_4 108.4 . . ?
C4_5 O1_5 C1_5 105.6(19) . . ?
O1_5 C1_5 H1A_5 110.9 . . ?
O1_5 C1_5 H1B_5 110.9 . . ?
O1_5 C1_5 C2_5 104.3(15) . . ?
H1A_5 C1_5 H1B_5 108.9 . . ?
C2_5 C1_5 H1A_5 110.9 . . ?
C2_5 C1_5 H1B_5 110.9 . . ?
C1_5 C2_5 H2A_5 111.2 . . ?
C1_5 C2_5 H2B_5 111.2 . . ?
H2A_5 C2_5 H2B_5 109.1 . . ?
C3_5 C2_5 C1_5 103.0(18) . . ?
C3_5 C2_5 H2A_5 111.2 . . ?
C3_5 C2_5 H2B_5 111.2 . . ?
C2_5 C3_5 H3A_5 111.4 . . ?
C2_5 C3_5 H3B_5 111.4 . . ?
C2_5 C3_5 C4_5 101.6(19) . . ?
H3A_5 C3_5 H3B_5 109.3 . . ?
C4_5 C3_5 H3A_5 111.4 . . ?
C4_5 C3_5 H3B_5 111.4 . . ?
O1_5 C4_5 C3_5 102(2) . . ?
O1_5 C4_5 H4A_5 111.3 . . ?
O1_5 C4_5 H4B_5 111.3 . . ?
C3_5 C4_5 H4A_5 111.3 . . ?
C3_5 C4_5 H4B_5 111.3 . . ?
H4A_5 C4_5 H4B_5 109.2 . . ?
C4_6 O1_6 C1_6 103.3(14) . . ?
O1_6 C1_6 H1A_6 110.6 . . ?
O1_6 C1_6 H1B_6 110.6 . . ?
O1_6 C1_6 C2_6 105.8(13) . . ?
H1A_6 C1_6 H1B_6 108.7 . . ?
C2_6 C1_6 H1A_6 110.6 . . ?
C2_6 C1_6 H1B_6 110.6 . . ?
C1_6 C2_6 H2A_6 111.4 . . ?
C1_6 C2_6 H2B_6 111.4 . . ?
H2A_6 C2_6 H2B_6 109.3 . . ?
C3_6 C2_6 C1_6 101.8(14) . . ?
C3_6 C2_6 H2A_6 111.4 . . ?
C3_6 C2_6 H2B_6 111.4 . . ?
C2_6 C3_6 H3A_6 110.2 . . ?
C2_6 C3_6 H3B_6 110.2 . . ?
C2_6 C3_6 C4_6 107.4(15) . . ?
H3A_6 C3_6 H3B_6 108.5 . . ?
C4_6 C3_6 H3A_6 110.2 . . ?
C4_6 C3_6 H3B_6 110.2 . . ?
O1_6 C4_6 C3_6 107.2(14) . . ?
O1_6 C4_6 H4A_6 110.3 . . ?
O1_6 C4_6 H4B_6 110.3 . . ?
C3_6 C4_6 H4A_6 110.3 . . ?
C3_6 C4_6 H4B_6 110.3 . . ?
H4A_6 C4_6 H4B_6 108.5 . . ?
C4_7 O1_7 C1_7 106.6(16) . . ?
O1_7 C1_7 H1A_7 111.0 . . ?
O1_7 C1_7 H1B_7 111.0 . . ?
O1_7 C1_7 C2_7 103.7(14) . . ?
H1A_7 C1_7 H1B_7 109.0 . . ?
C2_7 C1_7 H1A_7 111.0 . . ?
C2_7 C1_7 H1B_7 111.0 . . ?
C1_7 C2_7 H2A_7 112.2 . . ?
C1_7 C2_7 H2B_7 112.2 . . ?
H2A_7 C2_7 H2B_7 109.8 . . ?
C3_7 C2_7 C1_7 97.7(16) . . ?
C3_7 C2_7 H2A_7 112.2 . . ?
C3_7 C2_7 H2B_7 112.2 . . ?
C2_7 C3_7 H3A_7 112.0 . . ?
C2_7 C3_7 H3B_7 112.0 . . ?
C2_7 C3_7 C4_7 99.0(18) . . ?
H3A_7 C3_7 H3B_7 109.6 . . ?
C4_7 C3_7 H3A_7 112.0 . . ?
C4_7 C3_7 H3B_7 112.0 . . ?
O1_7 C4_7 C3_7 99.3(17) . . ?
O1_7 C4_7 H4A_7 111.9 . . ?
O1_7 C4_7 H4B_7 111.9 . . ?
C3_7 C4_7 H4A_7 111.9 . . ?
C3_7 C4_7 H4B_7 111.9 . . ?
H4A_7 C4_7 H4B_7 109.6 . . ?
C4_8 O1_8 C1_8 107.9(16) . . ?
O1_8 C1_8 H1A_8 110.6 . . ?
O1_8 C1_8 H1B_8 110.6 . . ?
O1_8 C1_8 C2_8 105.8(16) . . ?
H1A_8 C1_8 H1B_8 108.7 . . ?
C2_8 C1_8 H1A_8 110.6 . . ?
C2_8 C1_8 H1B_8 110.6 . . ?
C1_8 C2_8 H2A_8 111.9 . . ?
C1_8 C2_8 H2B_8 111.9 . . ?
H2A_8 C2_8 H2B_8 109.6 . . ?
C3_8 C2_8 C1_8 99.5(17) . . ?
C3_8 C2_8 H2A_8 111.9 . . ?
C3_8 C2_8 H2B_8 111.9 . . ?
C2_8 C3_8 H3A_8 111.1 . . ?
C2_8 C3_8 H3B_8 111.1 . . ?
C2_8 C3_8 C4_8 103.3(19) . . ?
H3A_8 C3_8 H3B_8 109.1 . . ?
C4_8 C3_8 H3A_8 111.1 . . ?
C4_8 C3_8 H3B_8 111.1 . . ?
O1_8 C4_8 C3_8 105.2(18) . . ?
O1_8 C4_8 H4A_8 110.7 . . ?
O1_8 C4_8 H4B_8 110.7 . . ?
C3_8 C4_8 H4A_8 110.7 . . ?
C3_8 C4_8 H4B_8 110.7 . . ?
H4A_8 C4_8 H4B_8 108.8 . . ?
C4_9 O1_9 C1_9 100.5(17) . . ?
O1_9 C1_9 H1A_9 111.3 . . ?
O1_9 C1_9 H1B_9 111.3 . . ?
O1_9 C1_9 C2_9 102.2(15) . . ?
H1A_9 C1_9 H1B_9 109.2 . . ?
C2_9 C1_9 H1A_9 111.3 . . ?
C2_9 C1_9 H1B_9 111.3 . . ?
C1_9 C2_9 H2A_9 111.2 . . ?
C1_9 C2_9 H2B_9 111.2 . . ?
H2A_9 C2_9 H2B_9 109.1 . . ?
C3_9 C2_9 C1_9 102.8(15) . . ?
C3_9 C2_9 H2A_9 111.2 . . ?
C3_9 C2_9 H2B_9 111.2 . . ?
C2_9 C3_9 H3A_9 110.8 . . ?
C2_9 C3_9 H3B_9 110.8 . . ?
C2_9 C3_9 C4_9 104.5(16) . . ?
H3A_9 C3_9 H3B_9 108.9 . . ?
C4_9 C3_9 H3A_9 110.8 . . ?
C4_9 C3_9 H3B_9 110.8 . . ?
O1_9 C4_9 C3_9 101.8(17) . . ?
O1_9 C4_9 H4A_9 111.4 . . ?
O1_9 C4_9 H4B_9 111.4 . . ?
C3_9 C4_9 H4A_9 111.4 . . ?
C3_9 C4_9 H4B_9 111.4 . . ?
H4A_9 C4_9 H4B_9 109.3 . . ?
C4_10 O1_10 C1_10 108.5(15) . . ?
O1_10 C1_10 H1A_10 111.2 . . ?
O1_10 C1_10 H1B_10 111.2 . . ?
O1_10 C1_10 C2_10 102.7(16) . . ?
H1A_10 C1_10 H1B_10 109.1 . . ?
C2_10 C1_10 H1A_10 111.2 . . ?
C2_10 C1_10 H1B_10 111.2 . . ?
C1_10 C2_10 H2A_10 112.0 . . ?
C1_10 C2_10 H2B_10 112.0 . . ?
H2A_10 C2_10 H2B_10 109.7 . . ?
C3_10 C2_10 C1_10 98.9(17) . . ?
C3_10 C2_10 H2A_10 112.0 . . ?
C3_10 C2_10 H2B_10 112.0 . . ?
C2_10 C3_10 H3A_10 111.4 . . ?
C2_10 C3_10 H3B_10 111.4 . . ?
C2_10 C3_10 C4_10 101.9(17) . . ?
H3A_10 C3_10 H3B_10 109.2 . . ?
C4_10 C3_10 H3A_10 111.4 . . ?
C4_10 C3_10 H3B_10 111.4 . . ?
O1_10 C4_10 C3_10 106.2(16) . . ?
O1_10 C4_10 H4A_10 110.5 . . ?
O1_10 C4_10 H4B_10 110.5 . . ?
C3_10 C4_10 H4A_10 110.5 . . ?
C3_10 C4_10 H4B_10 110.5 . . ?
H4A_10 C4_10 H4B_10 108.7 . . ?
C4_11 O1_11 C1_11 102(2) . . ?
O1_11 C1_11 H1A_11 111.6 . . ?
O1_11 C1_11 H1B_11 111.6 . . ?
O1_11 C1_11 C2_11 101.1(19) . . ?
H1A_11 C1_11 H1B_11 109.4 . . ?
C2_11 C1_11 H1A_11 111.6 . . ?
C2_11 C1_11 H1B_11 111.6 . . ?
C1_11 C2_11 H2A_11 111.4 . . ?
C1_11 C2_11 H2B_11 111.4 . . ?
H2A_11 C2_11 H2B_11 109.2 . . ?
C3_11 C2_11 C1_11 102.0(18) . . ?
C3_11 C2_11 H2A_11 111.4 . . ?
C3_11 C2_11 H2B_11 111.4 . . ?
C2_11 C3_11 H3A_11 110.4 . . ?
C2_11 C3_11 H3B_11 110.4 . . ?
C2_11 C3_11 C4_11 106.7(16) . . ?
H3A_11 C3_11 H3B_11 108.6 . . ?
C4_11 C3_11 H3A_11 110.4 . . ?
C4_11 C3_11 H3B_11 110.4 . . ?
O1_11 C4_11 C3_11 106(2) . . ?
O1_11 C4_11 H4A_11 110.5 . . ?
O1_11 C4_11 H4B_11 110.5 . . ?
C3_11 C4_11 H4A_11 110.5 . . ?
C3_11 C4_11 H4B_11 110.5 . . ?
H4A_11 C4_11 H4B_11 108.7 . . ?
C4_12 O1_12 C1_12 104.9(18) . . ?
O1_12 C1_12 H1A_12 110.7 . . ?
O1_12 C1_12 H1B_12 110.7 . . ?
O1_12 C1_12 C2_12 105.1(15) . . ?
H1A_12 C1_12 H1B_12 108.8 . . ?
C2_12 C1_12 H1A_12 110.7 . . ?
C2_12 C1_12 H1B_12 110.7 . . ?
C1_12 C2_12 H2A_12 111.6 . . ?
C1_12 C2_12 H2B_12 111.6 . . ?
H2A_12 C2_12 H2B_12 109.4 . . ?
C3_12 C2_12 C1_12 100.6(17) . . ?
C3_12 C2_12 H2A_12 111.6 . . ?
C3_12 C2_12 H2B_12 111.6 . . ?
C2_12 C3_12 H3A_12 111.9 . . ?
C2_12 C3_12 H3B_12 111.9 . . ?
C2_12 C3_12 C4_12 99.3(19) . . ?
H3A_12 C3_12 H3B_12 109.6 . . ?
C4_12 C3_12 H3A_12 111.9 . . ?
C4_12 C3_12 H3B_12 111.9 . . ?
O1_12 C4_12 C3_12 101.5(19) . . ?
O1_12 C4_12 H4A_12 111.5 . . ?
O1_12 C4_12 H4B_12 111.5 . . ?
C3_12 C4_12 H4A_12 111.5 . . ?
C3_12 C4_12 H4B_12 111.5 . . ?
H4A_12 C4_12 H4B_12 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C81 N3 -174.4(4) . . . . ?
Cu1 N2 C82 C83 174.1(4) . . . . ?
Cu1 O37 C107 O38 0.2(16) . . . . ?
Cu1 O37 C107 C108 -176.3(9) . . . . ?
Cu1 O37 C107 C149 -172.5(13) . . . . ?
Cu1 O39 C112 O40 7.0(16) . . . . ?
Cu1 O39 C112 C113 -172.2(8) . . . . ?
Cu1 O39 C112 C150 -178.3(16) . . . . ?
Cu1 O41 C117 O42 1.8(13) . . . . ?
Cu1 O41 C117 C118 -177.7(6) . . . . ?
Cu1 O43 C122 O44 7.3(13) . . . . ?
Cu1 O43 C122 C123 -170.0(6) . . . . ?
Cu2 N5 C104 C103 -175.4(7) 4_676 . . . ?
Cu2 N5 C105 N4 177.3(6) 4_676 . . . ?
Cu2 O38 C107 O37 9.2(16) . . . . ?
Cu2 O38 C107 C108 -174.2(8) . . . . ?
Cu2 O38 C107 C149 -178.7(14) . . . . ?
Cu2 O40 C112 O39 3.1(17) . . . . ?
Cu2 O40 C112 C113 -177.6(8) . . . . ?
Cu2 O40 C112 C150 -172.0(15) . . . . ?
Cu2 O42 C117 O41 7.3(13) . . . . ?
Cu2 O42 C117 C118 -173.2(6) . . . . ?
Cu2 O44 C122 O43 2.1(13) . . . . ?
Cu2 O44 C122 C123 179.5(6) . . . . ?
Cu3 N4 C105 N5 -175.4(7) . . . . ?
Cu3 N4 C106 C103 173.7(6) . . . . ?
Cu3 O45 C127 O46 -3.3(12) . . . . ?
Cu3 O45 C127 C128 176.5(5) . . . . ?
Cu3 O47 C132 O48 0.5(13) . . . . ?
Cu3 O47 C132 C133 174.7(7) . . . . ?
Cu3 O47 C132 C148 -174.0(12) . . . . ?
Cu3 O49 C137 O50 -1.8(14) . . . . ?
Cu3 O49 C137 C138 164.8(8) . . . . ?
Cu3 O49 C137 C147 -166.8(11) . . . . ?
Cu3 O51 C142 O52 -2.3(11) . . . . ?
Cu3 O51 C142 C143 175.2(5) . . . . ?
Cu4 N3 C81 N2 171.9(4) 4_565 . . . ?
Cu4 N3 C84 C83 -172.8(4) 4_565 . . . ?
Cu4 O46 C127 O45 -0.8(12) . . . . ?
Cu4 O46 C127 C128 179.4(5) . . . . ?
Cu4 O48 C132 O47 -3.6(13) . . . . ?
Cu4 O48 C132 C133 -178.1(7) . . . . ?
Cu4 O48 C132 C148 169.8(14) . . . . ?
Cu4 O50 C137 O49 -2.2(14) . . . . ?
Cu4 O50 C137 C138 -168.6(8) . . . . ?
Cu4 O50 C137 C147 162.8(11) . . . . ?
Cu4 O52 C142 O51 -0.4(11) . . . . ?
Cu4 O52 C142 C143 -178.0(5) . . . . ?
Cr1 O1 C1 O2 -8.7(14) . . . . ?
Cr1 O1 C1 C2 173.0(13) . . . . ?
Cr1 O1 C1 C2A 174.9(7) . . . . ?
Cr1 O3 C6 O4 -13.7(12) . . . . ?
Cr1 O3 C6 C7 165.6(10) . . . . ?
Cr1 O3 C6 C7A 159.5(8) . . . . ?
Cr1 O30 C71 O29 1.1(14) . . . . ?
Cr1 O30 C71 C72 179.4(6) . . . . ?
Cr1 O32 C76 O31 -8.0(14) . . . . ?
Cr1 O32 C76 C77 166.8(6) . . . . ?
Cr2 O2 C1 O1 1.8(14) . . . . ?
Cr2 O2 C1 C2 -179.8(13) . . . . ?
Cr2 O2 C1 C2A 178.1(7) . . . . ?
Cr2 O4 C6 O3 8.5(13) . . . . ?
Cr2 O4 C6 C7 -170.7(11) . . . . ?
Cr2 O4 C6 C7A -164.8(8) . . . . ?
Cr2 O5 C11 O6 -10.8(14) . . . . ?
Cr2 O5 C11 C12 171.3(6) . . . . ?
Cr2 O7 C16 O8 -6.5(13) . . . . ?
Cr2 O7 C16 C17 176.6(5) . . . . ?
Cr3 O6 C11 O5 -20.0(13) . . . . ?
Cr3 O6 C11 C12 157.9(5) . . . . ?
Cr3 O8 C16 O7 -18.4(11) . . . . ?
Cr3 O8 C16 C17 158.4(5) . . . . ?
Cr3 O9 C21 O10 9.3(11) . . . . ?
Cr3 O9 C21 C22 -171.6(4) . . . . ?
Cr3 O11 C26 O12 7.8(13) . . . . ?
Cr3 O11 C26 C27 -168.7(9) . . . . ?
Cr3 O11 C26 C27A 174.5(12) . . . . ?
Cr4 O10 C21 O9 18.7(11) . . . . ?
Cr4 O10 C21 C22 -160.5(5) . . . . ?
Cr4 O12 C26 O11 22.1(11) . . . . ?
Cr4 O12 C26 C27 -161.6(9) . . . . ?
Cr4 O12 C26 C27A -145.5(11) . . . . ?
Cr4 O13 C31 O14 11.8(15) . . . . ?
Cr4 O13 C31 C32 -170.0(6) . . . . ?
Cr4 O15 C36 O16 11.5(12) . . . . ?
Cr4 O15 C36 C37 -162.9(5) . . . . ?
Cr5 O14 C31 O13 -4.0(16) . . . . ?
Cr5 O14 C31 C32 177.8(7) . . . . ?
Cr5 O16 C36 O15 -7.8(14) . . . . ?
Cr5 O16 C36 C37 166.6(6) . . . . ?
Cr5 O17 C41 O18 -19.3(13) . . . . ?
Cr5 O17 C41 C42 165.4(6) . . . . ?
Cr5 O19 C46 O20 -12.5(12) . . . . ?
Cr5 O19 C46 C47 166.6(9) . . . . ?
Cr5 O19 C46 C47A 167.4(6) . . . . ?
Cr6 O18 C41 O17 21.1(12) . . . . ?
Cr6 O18 C41 C42 -163.8(5) . . . . ?
Cr6 O20 C46 O19 14.3(12) . . . . ?
Cr6 O20 C46 C47 -164.4(11) . . . . ?
Cr6 O20 C46 C47A -165.5(5) . . . . ?
Cr6 O21 C51 O22 -14.6(12) . . . . ?
Cr6 O21 C51 C52 165.0(8) . . . . ?
Cr6 O21 C51 C52A 162.3(8) . . . . ?
Cr6 O23 C56 O24 -17.4(12) . . . . ?
Cr6 O23 C56 C57 163.8(5) . . . . ?
Cr7 O22 C51 O21 -19.8(12) . . . . ?
Cr7 O22 C51 C52 160.5(8) . . . . ?
Cr7 O22 C51 C52A 163.2(8) . . . . ?
Cr7 O24 C56 O23 -13.3(10) . . . . ?
Cr7 O24 C56 C57 165.4(5) . . . . ?
Cr7 O25 C61 O26 6.8(12) . . . . ?
Cr7 O25 C61 C62 -171.4(5) . . . . ?
Cr7 O27 C66 O28 7.5(13) . . . . ?
Cr7 O27 C66 C67 -175.8(10) . . . . ?
Cr7 O27 C66 C67A -176.7(6) . . . . ?
Cr8 O26 C61 O25 14.7(13) . . . . ?
Cr8 O26 C61 C62 -167.2(6) . . . . ?
Cr8 O28 C66 O27 14.8(12) . . . . ?
Cr8 O28 C66 C67 -161.6(11) . . . . ?
Cr8 O28 C66 C67A -161.1(6) . . . . ?
Cr8 O29 C71 O30 11.7(13) . . . . ?
Cr8 O29 C71 C72 -166.6(5) . . . . ?
Cr8 O31 C76 O32 17.7(12) . . . . ?
Cr8 O31 C76 C77 -156.9(5) . . . . ?
O1 C1 C2 C3 -110(2) . . . . ?
O1 C1 C2 C4 132(2) . . . . ?
O1 C1 C2 C5 11(2) . . . . ?
O1 C1 C2A C3A -164.2(11) . . . . ?
O1 C1 C2A C4A 76.4(12) . . . . ?
O1 C1 C2A C5A -40.3(12) . . . . ?
O2 C1 C2 C3 71(2) . . . . ?
O2 C1 C2 C4 -46(2) . . . . ?
O2 C1 C2 C5 -167(2) . . . . ?
O2 C1 C2A C3A 19.1(14) . . . . ?
O2 C1 C2A C4A -100.3(11) . . . . ?
O2 C1 C2A C5A 143.0(10) . . . . ?
O3 C6 C7 C8 163(2) . . . . ?
O3 C6 C7 C9 -78(2) . . . . ?
O3 C6 C7 C10 39(2) . . . . ?
O3 C6 C7A C8A 139.9(13) . . . . ?
O3 C6 C7A C9A -100.3(13) . . . . ?
O3 C6 C7A C10A 17.2(16) . . . . ?
O4 C6 C7 C8 -18(2) . . . . ?
O4 C6 C7 C9 102(2) . . . . ?
O4 C6 C7 C10 -141.4(19) . . . . ?
O4 C6 C7A C8A -46.4(16) . . . . ?
O4 C6 C7A C9A 73.4(15) . . . . ?
O4 C6 C7A C10A -169.1(13) . . . . ?
O5 C11 C12 C13 94.7(11) . . . . ?
O5 C11 C12 C14 -142.7(9) . . . . ?
O5 C11 C12 C15 -25.9(11) . . . . ?
O6 C11 C12 C13 -83.5(10) . . . . ?
O6 C11 C12 C14 39.2(10) . . . . ?
O6 C11 C12 C15 156.0(8) . . . . ?
O7 C16 C17 C18 -63.2(9) . . . . ?
O7 C16 C17 C19 174.7(7) . . . . ?
O7 C16 C17 C20 54.0(9) . . . . ?
O8 C16 C17 C18 119.6(8) . . . . ?
O8 C16 C17 C19 -2.4(10) . . . . ?
O8 C16 C17 C20 -123.1(7) . . . . ?
O9 C21 C22 C23 -61.0(8) . . . . ?
O9 C21 C22 C24 180.0(7) . . . . ?
O9 C21 C22 C25 59.2(9) . . . . ?
O10 C21 C22 C23 118.2(7) . . . . ?
O10 C21 C22 C24 -0.8(9) . . . . ?
O10 C21 C22 C25 -121.5(8) . . . . ?
O11 C26 C27 C28 -177.0(13) . . . . ?
O11 C26 C27 C29 -55.0(14) . . . . ?
O11 C26 C27 C30 61.8(13) . . . . ?
O11 C26 C27A C28A 174.0(18) . . . . ?
O11 C26 C27A C29A -67(2) . . . . ?
O11 C26 C27A C30A 51(2) . . . . ?
O12 C26 C27 C28 6.4(17) . . . . ?
O12 C26 C27 C29 128.3(13) . . . . ?
O12 C26 C27 C30 -114.9(13) . . . . ?
O12 C26 C27A C28A -18(2) . . . . ?
O12 C26 C27A C29A 101.8(18) . . . . ?
O12 C26 C27A C30A -140.4(17) . . . . ?
O13 C31 C32 C33 2.1(12) . . . . ?
O13 C31 C32 C34 121.7(10) . . . . ?
O13 C31 C32 C35 -118.3(9) . . . . ?
O14 C31 C32 C33 -179.5(9) . . . . ?
O14 C31 C32 C34 -59.9(12) . . . . ?
O14 C31 C32 C35 60.1(10) . . . . ?
O15 C36 C37 C38 -11.1(9) . . . . ?
O15 C36 C37 C39 -133.0(7) . . . . ?
O15 C36 C37 C40 108.6(8) . . . . ?
O16 C36 C37 C38 174.1(7) . . . . ?
O16 C36 C37 C39 52.2(10) . . . . ?
O16 C36 C37 C40 -66.2(9) . . . . ?
O17 C41 C42 C43 -68.5(10) . . . . ?
O17 C41 C42 C44 54.4(10) . . . . ?
O17 C41 C42 C45 172.5(8) . . . . ?
O18 C41 C42 C43 116.0(9) . . . . ?
O18 C41 C42 C44 -121.1(9) . . . . ?
O18 C41 C42 C45 -3.0(10) . . . . ?
O19 C46 C47 C48 164.0(15) . . . . ?
O19 C46 C47 C49 -69.6(16) . . . . ?
O19 C46 C47 C50 44.1(16) . . . . ?
O19 C46 C47A C48A 130.2(9) . . . . ?
O19 C46 C47A C49A -110.1(9) . . . . ?
O19 C46 C47A C50A 6.3(12) . . . . ?
O20 C46 C47 C48 -17(2) . . . . ?
O20 C46 C47 C49 109.4(17) . . . . ?
O20 C46 C47 C50 -137.0(15) . . . . ?
O20 C46 C47A C48A -49.9(10) . . . . ?
O20 C46 C47A C49A 69.8(9) . . . . ?
O20 C46 C47A C50A -173.9(8) . . . . ?
O21 C51 C52 C53 -133.0(12) . . . . ?
O21 C51 C52 C54 109.4(13) . . . . ?
O21 C51 C52 C55 -11.2(17) . . . . ?
O21 C51 C52A C53A 175.6(12) . . . . ?
O21 C51 C52A C54A 53.8(15) . . . . ?
O21 C51 C52A C55A -62.1(15) . . . . ?
O22 C51 C52 C53 46.7(15) . . . . ?
O22 C51 C52 C54 -70.9(14) . . . . ?
O22 C51 C52 C55 168.4(12) . . . . ?
O22 C51 C52A C53A -7.2(17) . . . . ?
O22 C51 C52A C54A -129.1(12) . . . . ?
O22 C51 C52A C55A 115.1(13) . . . . ?
O23 C56 C57 C58 171.0(6) . . . . ?
O23 C56 C57 C59 49.0(8) . . . . ?
O23 C56 C57 C60 -67.9(8) . . . . ?
O24 C56 C57 C58 -7.9(9) . . . . ?
O24 C56 C57 C59 -129.9(7) . . . . ?
O24 C56 C57 C60 113.2(8) . . . . ?
O25 C61 C62 C63 -138.8(8) . . . . ?
O25 C61 C62 C64 104.1(8) . . . . ?
O25 C61 C62 C65 -15.6(11) . . . . ?
O26 C61 C62 C63 42.9(10) . . . . ?
O26 C61 C62 C64 -74.2(9) . . . . ?
O26 C61 C62 C65 166.1(8) . . . . ?
O27 C66 C67 C68 121.4(18) . . . . ?
O27 C66 C67 C69 -117.3(17) . . . . ?
O27 C66 C67 C70 2(2) . . . . ?
O27 C66 C67A C68A 170.4(9) . . . . ?
O27 C66 C67A C69A -69.3(12) . . . . ?
O27 C66 C67A C70A 46.8(13) . . . . ?
O28 C66 C67 C68 -62(2) . . . . ?
O28 C66 C67 C69 60(2) . . . . ?
O28 C66 C67 C70 178.5(17) . . . . ?
O28 C66 C67A C68A -13.4(13) . . . . ?
O28 C66 C67A C69A 106.9(11) . . . . ?
O28 C66 C67A C70A -137.0(10) . . . . ?
O29 C71 C72 C73 87.9(9) . . . . ?
O29 C71 C72 C74 -152.2(9) . . . . ?
O29 C71 C72 C75 -31.7(11) . . . . ?
O30 C71 C72 C73 -90.5(9) . . . . ?
O30 C71 C72 C74 29.4(11) . . . . ?
O30 C71 C72 C75 149.9(8) . . . . ?
O31 C76 C77 C78 101.2(9) . . . . ?
O31 C76 C77 C79 -19.4(10) . . . . ?
O31 C76 C77 C80 -141.7(8) . . . . ?
O32 C76 C77 C78 -74.0(9) . . . . ?
O32 C76 C77 C79 165.4(7) . . . . ?
O32 C76 C77 C80 43.2(10) . . . . ?
O33 C86 C87 C88 -179.87(14) . . . . ?
O33 C86 C91 C90 179.81(17) . . . . ?
O33 C86 C87A C88A -175.8(5) . . . . ?
O33 C86 C91A C90A 175.9(6) . . . . ?
O35 C99 C100 C101 175.8(6) . . . . ?
O35 C102 C103 C104 175.9(7) . . . . ?
O35 C102 C103 C106 -3.3(12) . . . . ?
O36 C102 C103 C104 -4.5(13) . . . . ?
O36 C102 C103 C106 176.3(8) . . . . ?
N1 C94 C95 C96 -171.5(7) . . . . ?
N2 C82 C83 C84 0.03(18) . . . . ?
N2 C82 C83 C85 -179.97(9) . . . . ?
C81 N2 C82 C83 -0.01(15) . . . . ?
C81 N3 C84 C83 0.00(15) . . . . ?
C82 N2 C81 N3 -0.02(15) . . . . ?
C82 C83 C84 N3 -0.03(18) . . . . ?
C82 C83 C85 O33 173.4(5) . . . . ?
C82 C83 C85 O34 -2.6(7) . . . . ?
C84 N3 C81 N2 0.03(15) . . . . ?
C84 C83 C85 O33 -6.6(5) . . . . ?
C84 C83 C85 O34 177.4(7) . . . . ?
C85 O33 C86 C87 -87.8(7) . . . . ?
C85 O33 C86 C91 92.3(7) . . . . ?
C85 O33 C86 C87A -133.1(12) . . . . ?
C85 O33 C86 C91A 41.0(16) . . . . ?
C85 C83 C84 N3 179.97(9) . . . . ?
C86 O33 C85 O34 7.1(12) . . . . ?
C86 O33 C85 C83 -169.0(5) . . . . ?
C86 C87 C88 C89 0.1(2) . . . . ?
C86 C87A C88A C89 -5.4(9) . . . . ?
C87 C86 C91 C90 -0.1(2) . . . . ?
C87 C88 C89 C90 -0.3(3) . . . . ?
C87 C88 C89 C92 -179.92(14) . . . . ?
C88 C89 C90 C91 0.2(3) . . . . ?
C88 C89 C92 C93 -21.6(6) . . . . ?
C89 C90 C91 C86 0.0(3) . . . . ?
C89 C92 C93 N1 -170.4(5) . . . . ?
C89 C90A C91A C86 5.0(11) . . . . ?
C90 C89 C92 C93 158.7(6) . . . . ?
C91 C86 C87 C88 0.02(14) . . . . ?
C92 C89 C90 C91 179.89(17) . . . . ?
C92 C89 C88A C87A 179.7(3) . . . . ?
C92 C89 C90A C91A -179.7(5) . . . . ?
C93 N1 C94 C95 -167.2(7) . . . . ?
C94 N1 C93 C92 -171.5(6) . . . . ?
C94 C95 C96 C97 -27.2(11) . . . . ?
C94 C95 C96 C101 154.3(7) . . . . ?
C95 C96 C97 C98 177.9(7) . . . . ?
C95 C96 C101 C100 -178.9(7) . . . . ?
C96 C97 C98 C99 2.1(12) . . . . ?
C97 C96 C101 C100 2.4(11) . . . . ?
C97 C98 C99 O35 -176.8(7) . . . . ?
C97 C98 C99 C100 0.5(12) . . . . ?
C98 C99 C100 C101 -1.5(12) . . . . ?
C99 O35 C102 O36 4.5(13) . . . . ?
C99 O35 C102 C103 -175.9(7) . . . . ?
C99 C100 C101 C96 0.0(12) . . . . ?
C101 C96 C97 C98 -3.5(11) . . . . ?
C102 O35 C99 C98 90.6(9) . . . . ?
C102 O35 C99 C100 -86.8(9) . . . . ?
C102 C103 C104 N5 178.1(8) . . . . ?
C102 C103 C106 N4 -179.2(7) . . . . ?
C104 N5 C105 N4 1.0(13) . . . . ?
C104 C103 C106 N4 1.6(12) . . . . ?
C105 N4 C106 C103 0.5(11) . . . . ?
C105 N5 C104 C103 1.4(13) . . . . ?
C106 N4 C105 N5 -1.9(12) . . . . ?
C106 C103 C104 N5 -2.6(13) . . . . ?
O37 C107 C108 C109 95.6(15) . . . . ?
O37 C107 C108 C110 -147.0(14) . . . . ?
O37 C107 C108 C111 -23.4(18) . . . . ?
O37 C107 C149 C1G 41(2) . . . . ?
O37 C107 C149 C1H 161.7(18) . . . . ?
O37 C107 C149 C1I -79(2) . . . . ?
O38 C107 C108 C109 -81.1(15) . . . . ?
O38 C107 C108 C110 36.2(17) . . . . ?
O38 C107 C108 C111 159.9(13) . . . . ?
O38 C107 C149 C1G -131.9(19) . . . . ?
O38 C107 C149 C1H -11(3) . . . . ?
O38 C107 C149 C1I 108(2) . . . . ?
O39 C112 C113 C114 15.1(17) . . . . ?
O39 C112 C113 C115 -104.3(15) . . . . ?
O39 C112 C113 C116 137.7(14) . . . . ?
O39 C112 C150 C1J -25(3) . . . . ?
O39 C112 C150 C1K -144(2) . . . . ?
O39 C112 C150 C1L 95(3) . . . . ?
O40 C112 C113 C114 -164.1(13) . . . . ?
O40 C112 C113 C115 76.4(16) . . . . ?
O40 C112 C113 C116 -41.5(17) . . . . ?
O40 C112 C150 C1J 150(2) . . . . ?
O40 C112 C150 C1K 31(3) . . . . ?
O40 C112 C150 C1L -90(3) . . . . ?
O41 C117 C118 C119 90.6(10) . . . . ?
O41 C117 C118 C120 -29.8(13) . . . . ?
O41 C117 C118 C121 -150.9(9) . . . . ?
O42 C117 C118 C119 -88.9(10) . . . . ?
O42 C117 C118 C120 150.7(9) . . . . ?
O42 C117 C118 C121 29.6(12) . . . . ?
O43 C122 C123 C124 -10.6(12) . . . . ?
O43 C122 C123 C125 109.8(9) . . . . ?
O43 C122 C123 C126 -135.5(10) . . . . ?
O44 C122 C123 C124 171.8(9) . . . . ?
O44 C122 C123 C125 -67.7(10) . . . . ?
O44 C122 C123 C126 46.9(12) . . . . ?
O45 C127 C128 C129 -167.0(8) . . . . ?
O45 C127 C128 C130 72.5(10) . . . . ?
O45 C127 C128 C131 -44.4(10) . . . . ?
O46 C127 C128 C129 12.8(11) . . . . ?
O46 C127 C128 C130 -107.7(9) . . . . ?
O46 C127 C128 C131 135.4(8) . . . . ?
O47 C132 C133 C134 -65.2(12) . . . . ?
O47 C132 C133 C135 176.5(11) . . . . ?
O47 C132 C133 C136 56.2(14) . . . . ?
O47 C132 C148 C1D -22(2) . . . . ?
O47 C132 C148 C1E -144.9(17) . . . . ?
O47 C132 C148 C1F 98.4(18) . . . . ?
O48 C132 C133 C134 109.5(11) . . . . ?
O48 C132 C133 C135 -8.8(15) . . . . ?
O48 C132 C133 C136 -129.0(11) . . . . ?
O48 C132 C148 C1D 163.2(18) . . . . ?
O48 C132 C148 C1E 41(2) . . . . ?
O48 C132 C148 C1F -76(2) . . . . ?
O49 C137 C138 C139 -78.8(15) . . . . ?
O49 C137 C138 C140 42.7(17) . . . . ?
O49 C137 C138 C141 160.4(14) . . . . ?
O49 C137 C147 C1A -25(2) . . . . ?
O49 C137 C147 C1B 97.7(18) . . . . ?
O49 C137 C147 C1C -142.6(16) . . . . ?
O50 C137 C138 C139 88.6(14) . . . . ?
O50 C137 C138 C140 -149.9(14) . . . . ?
O50 C137 C138 C141 -32.1(18) . . . . ?
O50 C137 C147 C1A 169.4(17) . . . . ?
O50 C137 C147 C1B -68.4(19) . . . . ?
O50 C137 C147 C1C 51(2) . . . . ?
O51 C142 C143 C144 -109.2(8) . . . . ?
O51 C142 C143 C145 133.8(8) . . . . ?
O51 C142 C143 C146 11.9(10) . . . . ?
O52 C142 C143 C144 68.4(9) . . . . ?
O52 C142 C143 C145 -48.5(9) . . . . ?
O52 C142 C143 C146 -170.4(7) . . . . ?
C87A C86 C91A C90A -10.1(19) . . . . ?
C88A C89 C92 C93 27.5(12) . . . . ?
C88A C89 C90A C91A -0.5(8) . . . . ?
C90A C89 C92 C93 -153.3(12) . . . . ?
C90A C89 C88A C87A 0.6(6) . . . . ?
C91A C86 C87A C88A 10.2(19) . . . . ?
O1_1 C1_1 C2_1 C3_1 -29.3(19) . . . . ?
C1_1 O1_1 C4_1 C3_1 22.9(19) . . . . ?
C1_1 C2_1 C3_1 C4_1 44.5(17) . . . . ?
C2_1 C3_1 C4_1 O1_1 -42.7(17) . . . . ?
C4_1 O1_1 C1_1 C2_1 4(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 4.6(14) . . . . ?
C1_2 O1_2 C4_2 C3_2 -36.9(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 -26.0(14) . . . . ?
C2_2 C3_2 C4_2 O1_2 40.0(14) . . . . ?
C4_2 O1_2 C1_2 C2_2 20.1(13) . . . . ?
O1_3 C1_3 C2_3 C3_3 -41(3) . . . . ?
C1_3 O1_3 C4_3 C3_3 16(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 49(2) . . . . ?
C2_3 C3_3 C4_3 O1_3 -42(3) . . . . ?
C4_3 O1_3 C1_3 C2_3 16(4) . . . . ?
O1_4 C1_4 C2_4 C3_4 -13(4) . . . . ?
C1_4 O1_4 C4_4 C3_4 24(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 27(3) . . . . ?
C2_4 C3_4 C4_4 O1_4 -33(3) . . . . ?
C4_4 O1_4 C1_4 C2_4 -6(4) . . . . ?
O1_5 C1_5 C2_5 C3_5 -10(6) . . . . ?
C1_5 O1_5 C4_5 C3_5 43(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 34(5) . . . . ?
C2_5 C3_5 C4_5 O1_5 -49(4) . . . . ?
C4_5 O1_5 C1_5 C2_5 -21(6) . . . . ?
O1_6 C1_6 C2_6 C3_6 25(3) . . . . ?
C1_6 O1_6 C4_6 C3_6 36(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -3(3) . . . . ?
C2_6 C3_6 C4_6 O1_6 -20(3) . . . . ?
C4_6 O1_6 C1_6 C2_6 -38(2) . . . . ?
O1_7 C1_7 C2_7 C3_7 -25(4) . . . . ?
C1_7 O1_7 C4_7 C3_7 41(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 49(3) . . . . ?
C2_7 C3_7 C4_7 O1_7 -58(3) . . . . ?
C4_7 O1_7 C1_7 C2_7 -11(4) . . . . ?
O1_8 C1_8 C2_8 C3_8 28(5) . . . . ?
C1_8 O1_8 C4_8 C3_8 -23(5) . . . . ?
C1_8 C2_8 C3_8 C4_8 -41(4) . . . . ?
C2_8 C3_8 C4_8 O1_8 41(4) . . . . ?
C4_8 O1_8 C1_8 C2_8 -3(5) . . . . ?
O1_9 C1_9 C2_9 C3_9 21(4) . . . . ?
C1_9 O1_9 C4_9 C3_9 53(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 10(4) . . . . ?
C2_9 C3_9 C4_9 O1_9 -40(4) . . . . ?
C4_9 O1_9 C1_9 C2_9 -46(3) . . . . ?
O1_10 C1_10 C2_10 C3_10 41(3) . . . . ?
C1_10 O1_10 C4_10 C3_10 -8(4) . . . . ?
C1_10 C2_10 C3_10 C4_10 -45(3) . . . . ?
C2_10 C3_10 C4_10 O1_10 34(4) . . . . ?
C4_10 O1_10 C1_10 C2_10 -21(4) . . . . ?
O1_11 C1_11 C2_11 C3_11 36(6) . . . . ?
C1_11 O1_11 C4_11 C3_11 41(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 -12(7) . . . . ?
C2_11 C3_11 C4_11 O1_11 -18(7) . . . . ?
C4_11 O1_11 C1_11 C2_11 -48(4) . . . . ?
O1_12 C1_12 C2_12 C3_12 18(5) . . . . ?
C1_12 O1_12 C4_12 C3_12 -43(4) . . . . ?
C1_12 C2_12 C3_12 C4_12 -42(4) . . . . ?
C2_12 C3_12 C4_12 O1_12 54(3) . . . . ?
C4_12 O1_12 C1_12 C2_12 15(5) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 10.163
_oxdiff_exptl_absorpt_empirical_full_min 0.175
_vrf_THETM01_m_sjl646c_5_c1_     
;
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 0.96A. This is despite the use of the 
high intensity synchrotron radiation source at Beamline i19 at Diamond Light 
Source.
;
