#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:58:11 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134703
loop_
_publ_author_name
'Geue, Niklas'
'Renningholtz, Tim'
'Whitehead, George F. S.'
'Timco, Grigore A.'
'Trujillo, Cristina'
'Barran, Perdita E.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Energetics of carboxylate-metal bonds in polymetallic rings.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11049
_journal_page_last               11052
_journal_paper_doi               10.1039/d5cc01911g
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C3 H10 N, 1.977(C48.559 H89.024 Cr3.541 F4.047 Ni0.506 O16.186), 1.245(H2 O1), C2 H3 N'
_chemical_formula_sum            'C101 H191.49 Cr7 F8 N2 Ni O33.24'
_chemical_formula_weight         2540.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4235(2)
_cell_length_b                   21.7382(2)
_cell_length_c                   31.1018(3)
_cell_measurement_reflns_used    44559
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7480
_cell_measurement_theta_min      2.4670
_cell_volume                     13132.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.134a 64-bit (release 09-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 144.00   0.50    0.88    --  107.75  13.00 -33.00  100
  2  ω     96.00 145.00   0.50    0.88    --  107.75  45.00  30.00   98
  3  ω    107.00 174.00   0.50    0.88    --  107.75  30.00-120.00  134
  4  ω     58.00  84.00   0.50    0.22    --   46.69  13.00 -33.00   52
  5  ω     36.00 100.00   0.50    0.88    --  107.75 -95.00 120.00  128
  6  ω    -27.00  -2.00   0.50    0.22    --   46.69 -13.00 155.00   50
  7  ω     58.00  93.00   0.50    0.88    --  107.75 -95.00  30.00   70
  8  ω    -23.00  43.00   0.50    0.22    --   46.69 -38.00  30.00  132
  9  ω   -116.00 -90.00   0.50    0.22    --  -46.69 -38.00 -90.00   52
 10  ω    -79.00 -35.00   0.50    0.22    --  -46.69 -38.00 -90.00   88
 11  ω   -118.00 -93.00   0.50    0.88    -- -109.00 -61.00 -90.00   50
 12  ω   -128.00-102.00   0.50    0.88    -- -109.00 -30.00-180.00   52
 13  ω   -174.00-149.00   0.50    0.88    -- -109.00 -61.00 -90.00   50
 14  ω   -135.00-101.00   0.50    0.88    -- -109.00 -30.00 -60.00   68
 15  ω   -113.00 -32.00   0.50    0.22    --  -46.69 -13.00 155.00  162
 16  ω   -167.00 -94.00   0.50    0.88    -- -109.00 -13.00 155.00  146
 17  ω    -93.00 -38.00   0.50    0.88    -- -109.00  77.00 150.00  110
 18  ω    -65.00 -40.00   0.50    0.88    -- -109.00  61.00  90.00   50
 19  ω    -71.00 -40.00   0.50    0.88    -- -109.00  61.00  30.00   62
 20  ω    -68.00 -37.00   0.50    0.88    -- -109.00  61.00 -60.00   62
 21  ω    -63.00 -38.00   0.50    0.88    -- -109.00  61.00 -90.00   50
 22  ω    -70.00 -45.00   0.50    0.88    -- -109.00  61.00-120.00   50
 23  ω    -68.00 -36.00   0.50    0.88    -- -109.00  77.00-180.00   64
 24  ω    -67.00 -36.00   0.50    0.88    -- -109.00  61.00-180.00   62
 25  ω   -106.00 -78.00   0.50    0.88    -- -109.00  77.00-180.00   56
 26  ω    -18.00   7.00   0.50    0.22    --  -46.69  13.00 -33.00   50
 27  ω    -69.00 -44.00   0.50    0.88    -- -109.00  61.00 -30.00   50
 28  ω    -71.00 -44.00   0.50    0.88    -- -109.00  61.00  60.00   54
 29  ω    -66.00 -36.00   0.50    0.88    -- -109.00  61.00 150.00   60
 30  ω   -119.00 -52.00   0.50    0.88    -- -109.00 135.00  27.05  134
 31  ω   -112.00 -82.00   0.50    0.88    -- -109.00 125.00  30.00   60
 32  ω   -108.00 -56.00   0.50    0.88    -- -109.00 109.00  18.84  104
 33  ω    -89.00 -23.00   0.50    0.22    --  -46.69 125.00-120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0693635000
_diffrn_orient_matrix_UB_12      0.0062814000
_diffrn_orient_matrix_UB_13      0.0235961000
_diffrn_orient_matrix_UB_21      0.0364812000
_diffrn_orient_matrix_UB_22      0.0110022000
_diffrn_orient_matrix_UB_23      -0.0432963000
_diffrn_orient_matrix_UB_31      -0.0120595000
_diffrn_orient_matrix_UB_32      0.0697489000
_diffrn_orient_matrix_UB_33      0.0046926000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            114583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.887
_diffrn_reflns_theta_min         2.480
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             5382
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.525
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 9276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2734
_refine_ls_number_reflns         27486
_refine_ls_number_restraints     17182
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1227P)²+2.6486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                23857
_reflns_number_total             27486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01911g2.cif
_cod_data_source_block           s6639r
_cod_depositor_comments
'Adding full bibliography for 7134703--7134709.cif.'
_cod_database_code               7134703
_shelx_shelxl_version_number     2019/3
_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.
;
_diffrn_oxdiff_ac3_digest_hkl    411e07dfc35fb2f4876d8c5d45ec3bc03ade0b
_diffrn_oxdiff_digest_hkl
;
4335d36467fd29a71c308bf104abd8fa6f8ea3
;
_olex2_refinement_description
;
1. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
{Cr1A, Ni1A}
{Cr2A, Ni2A}
{Cr3A, Ni3A}
{Cr4A, Ni4A}
{Cr5A, Ni5A}
{Cr6A, Ni6A}
{Cr7A, Ni7A}
{Cr8A, Ni8A}
2. Restrained distances
 C102-C100
 1.446 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(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(Cr1A) = Uanis(Ni1A)
Uanis(Cr2A) = Uanis(Ni2A)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Cr7A) = Uanis(Ni7A)
Uanis(Cr8A) = Uanis(Ni8A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3, O4, C7, C8, C9, C10, C11, C12}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C55, C56, C57, C58, C59, C60}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, O8, C19, C20, C21, C22, C23, C24}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C7A, C8A, C9A, C10A, C11A, C12A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C19A, C20A, C21A, C22A, C23A, C24A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C13A, C14A, C15A, C16A, C17A, C18A}
{N1, C97, C98, C99} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1A, C97A, C98A, C99A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O12, C31, C32, C33, C34, C35, C36}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C49, C50, C51, C52, C53, C54}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C61, C62, C63, C64, C65, C66}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C37A, C38A, C39A, C40A, C41A, C42A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C25A, C26A, C27A, C28A, C29A, C30A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29, O30, C85, C86, C87, C88, C89, C90}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C31A, C32A, C33A, C34A, C35A, C36A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27, O28, C79, C80, C81, C82, C83, C84}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C67, C68, C69, C70, C71, C72}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C55A, C56A, C57A, C58A, C59A, C60A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13, O14, C37, C38, C39, C40, C41, C42}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C25, C26, C27, C28, C29, C30}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C43A, C44A, C45A, C46A, C47A, C48A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C91, C92, C93, C94, C95, C96}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C73A, C74A, C75A, C76A, C77A, C78A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C73, C74, C75, C76, C77, C78}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27A, O28A, C79A, C80A, C81A, C82A, C83A, C84A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, O6, C13, C14, C15, C16, C17, C18}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C85A, C86A, C87A, C88A, C89A, C90A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C61A, C62A, C63A, C64A, C65A, C66A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C91A, C92A, C93A, C94A, C95A, C96A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23A, O24A, C67A, C68A, C69A, C70A, C71A, C72A}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C43, C44, C45, C46, C47, C48}
{O1, O2, C1, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C49A, C50A, C51A, C52A, C53A, C54A}
6. Others
 1*[Sof(O35)+Sof(H35G)+Sof(H35H)]+1*[Sof(O33)+Sof(H33A)+Sof(H33B)]+1*[Sof(O34)+
 Sof(H34G)+Sof(H34H)]=1 with esd of 0
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(O3A)=Sof(O4A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(C9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(O5A)=Sof(O6A)=
 Sof(C13A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(O7A)=Sof(O8A)=Sof(C19A)=Sof(C20A)=Sof(H20C)=
 Sof(H20D)=Sof(C21A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(O9A)=
 Sof(O10A)=Sof(C25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=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)=Sof(O11A)=Sof(O12A)=Sof(C31A)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=Sof(O13A)=Sof(O14A)=Sof(C37A)=Sof(C38A)=Sof(H38C)=
 Sof(H38D)=Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=
 Sof(O15A)=Sof(O16A)=Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(O17A)=Sof(O18A)=
 Sof(C49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(O19A)=Sof(O20A)=Sof(C55A)=Sof(C56A)=
 Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=Sof(O21A)=Sof(O22A)=Sof(C61A)=Sof(C62A)=Sof(H62C)=Sof(H62D)=
 Sof(C63A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(O23A)=
 Sof(O24A)=Sof(C67A)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(C70A)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(O25A)=Sof(O26A)=Sof(C73A)=
 Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(C76A)=Sof(H76D)=Sof(H76E)=
 Sof(H76F)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(O27A)=Sof(O28A)=Sof(C79A)=Sof(C80A)=Sof(H80C)=
 Sof(H80D)=Sof(C81A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83A)=
 Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=
 Sof(O29A)=Sof(O30A)=Sof(C85A)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=
 Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=
 Sof(H89F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(O31A)=Sof(O32A)=
 Sof(C91A)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(C94A)=Sof(H94D)=
 Sof(H94E)=Sof(H94F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C96A)=
 Sof(H96D)=Sof(H96E)=Sof(H96F)=1-FVAR(1)
 Sof(Cr1A)=Sof(Cr2A)=Sof(Cr3A)=Sof(Cr4A)=Sof(Cr5A)=Sof(Cr6A)=Sof(Cr7A)=
 Sof(Cr8A)=0.875*(1-FVAR(2))
 Sof(Ni1A)=Sof(Ni2A)=Sof(Ni3A)=Sof(Ni4A)=Sof(Ni5A)=Sof(Ni6A)=Sof(Ni7A)=
 Sof(Ni8A)=0.125*(1-FVAR(2))
 Sof(Ni1)=Sof(Ni2)=Sof(Ni3)=Sof(Ni4)=Sof(Ni5)=Sof(Ni6)=Sof(Ni7)=Sof(Ni8)=0.125*
 FVAR(2)
 Sof(Cr1)=Sof(Cr2)=Sof(Cr3)=Sof(Cr4)=Sof(Cr5)=Sof(Cr6)=Sof(Cr7)=Sof(Cr8)=0.875*
 FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(O1)=
 Sof(O2)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(O3)=Sof(O4)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(O5)=Sof(O6)=Sof(C13)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(O7)=Sof(O8)=Sof(C19)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(O9)=Sof(O10)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=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)=Sof(O11)=Sof(O12)=Sof(C31)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(O13)=Sof(O14)=
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(O15)=Sof(O16)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(O17)=Sof(O18)=Sof(C49)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(O19)=
 Sof(O20)=Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=Sof(O21)=Sof(O22)=Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(O23)=Sof(O24)=Sof(C67)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(O25)=Sof(O26)=Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=
 Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(O27)=Sof(O28)=Sof(C79)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(C81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=Sof(H83C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(O29)=Sof(O30)=
 Sof(C85)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(H90C)=Sof(O31)=Sof(O32)=Sof(C91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(1)
 Sof(O35)=Sof(H35G)=Sof(H35H)=FVAR(2)
 Sof(O33)=Sof(H33A)=Sof(H33B)=FVAR(3)
 Sof(O34)=Sof(H34G)=Sof(H34H)=FVAR(4)
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C97A)=Sof(H97C)=Sof(H97D)=
 Sof(C98A)=Sof(H98C)=Sof(H98D)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(5)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(5)
 Sof(O36)=Sof(H36G)=Sof(H36H)=FVAR(6)
7.a Riding coordinates:
 O33(H33A,H33B), O34(H34G,H34H), O35(H35G,H35H), O36(H36G,H36H)
7.b Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C98(H98A,H98B), C2(H2A,H2B), C8(H8A,H8B), C14(H14A,H14B),
 C20(H20A,H20B), C26(H26A,H26B), C32(H32A,H32B), C38(H38A,H38B), C44(H44A,H44B),
  C50(H50A,H50B), C56(H56A,H56B), C62(H62A,H62B), C68(H68A,H68B), C74(H74A,
 H74B), C80(H80A,H80B), C86(H86A,H86B), C92(H92A,H92B), C2A(H2AA,H2AB),
 C8A(H8AA,H8AB), C14A(H14C,H14D), C20A(H20C,H20D), C26A(H26C,H26D), C32A(H32C,
 H32D), C38A(H38C,H38D), C44A(H44C,H44D), C50A(H50C,H50D), C56A(H56C,H56D),
 C62A(H62C,H62D), C68A(H68C,H68D), C74A(H74C,H74D), C80A(H80C,H80D), C86A(H86C,
 H86D), C92A(H92C,H92D), C97A(H97C,H97D), C98A(H98C,H98D)
7.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C), C99(H99A,H99B,H99C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
  C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC),
 C6A(H6AA,H6AB,H6AC), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F),
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C28A(H28D,
 H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C40A(H40D,H40E,H40F), C41A(H41D,
 H41E,H41F), C42A(H42D,H42E,H42F), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F),
 C48A(H48D,H48E,H48F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C54A(H54D,
 H54E,H54F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F),
 C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C70A(H70D,
 H70E,H70F), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F), C76A(H76D,H76E,H76F),
 C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F), C82A(H82D,H82E,H82F), C83A(H83D,
 H83E,H83F), C84A(H84D,H84E,H84F), C88A(H88D,H88E,H88F), C89A(H89D,H89E,H89F),
 C90A(H90D,H90E,H90F), C94A(H94D,H94E,H94F), C95A(H95D,H95E,H95F), C96A(H96D,
 H96E,H96F), N1A(H1AA,H1AB,H1AC), C99A(H99D,H99E,H99F)
7.d Idealised Me refined with riding coordinates:
 C102(H10G,H10H,H10I)
;
_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 14.985
_oxdiff_exptl_absorpt_empirical_full_min 0.593
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
N1 N 0.5012(5) 0.4566(5) 0.5611(3) 0.079(3) Uani 0.751(15) 1 d D U P A 1
H1A H 0.464101 0.432888 0.567778 0.094 Uiso 0.751(15) 1 calc R U P A 1
H1B H 0.510926 0.452652 0.532609 0.094 Uiso 0.751(15) 1 calc R U P A 1
H1C H 0.538141 0.444170 0.576868 0.094 Uiso 0.751(15) 1 calc R U P A 1
C97 C 0.4857(6) 0.5217(7) 0.5709(5) 0.072(3) Uani 0.751(15) 1 d D U P A 1
H97A H 0.473798 0.524977 0.601783 0.087 Uiso 0.751(15) 1 calc R U P A 1
H97B H 0.444558 0.534090 0.554230 0.087 Uiso 0.751(15) 1 calc R U P A 1
C98 C 0.5419(6) 0.5656(6) 0.5616(4) 0.077(3) Uani 0.751(15) 1 d D U P A 1
H98A H 0.583142 0.553444 0.578165 0.093 Uiso 0.751(15) 1 calc R U P A 1
H98B H 0.553615 0.562864 0.530647 0.093 Uiso 0.751(15) 1 calc R U P A 1
C99 C 0.5253(14) 0.6283(9) 0.5716(9) 0.098(5) Uani 0.751(15) 1 d D U P A 1
H99A H 0.564610 0.654719 0.564671 0.147 Uiso 0.751(15) 1 calc R U P A 1
H99B H 0.485181 0.641204 0.554786 0.147 Uiso 0.751(15) 1 calc R U P A 1
H99C H 0.514742 0.631773 0.602360 0.147 Uiso 0.751(15) 1 calc R U P A 1
Cr1 Cr 0.3146(2) 0.5382(2) 0.66147(15) 0.0478(11) Uani 0.443(4) 1 d . U P B 1
Cr2 Cr 0.2664(3) 0.5646(4) 0.55853(18) 0.0663(14) Uani 0.443(4) 1 d . U P B 1
Cr3 Cr 0.3451(2) 0.53295(19) 0.46377(14) 0.0464(9) Uani 0.443(4) 1 d . U P B 1
Cr4 Cr 0.5033(3) 0.4880(4) 0.4325(2) 0.0568(14) Uani 0.443(4) 1 d . U P B 1
Cr5 Cr 0.6447(5) 0.4307(5) 0.4830(3) 0.0379(12) Uani 0.443(4) 1 d . U P B 1
Cr6 Cr 0.6966(7) 0.4047(6) 0.5850(5) 0.0318(11) Uani 0.443(4) 1 d . U P B 1
Cr7 Cr 0.6100(4) 0.4201(5) 0.6807(3) 0.0290(9) Uani 0.443(4) 1 d . U P B 1
Cr8 Cr 0.4661(2) 0.4987(2) 0.70981(17) 0.0373(8) Uani 0.443(4) 1 d . U P B 1
Ni1 Ni 0.3146(2) 0.5382(2) 0.66147(15) 0.0478(11) Uani 0.0632(6) 1 d . U P B 1
Ni2 Ni 0.2664(3) 0.5646(4) 0.55853(18) 0.0663(14) Uani 0.0632(6) 1 d . U P B 1
Ni3 Ni 0.3451(2) 0.53295(19) 0.46377(14) 0.0464(9) Uani 0.0632(6) 1 d . U P B 1
Ni4 Ni 0.5033(3) 0.4880(4) 0.4325(2) 0.0568(14) Uani 0.0632(6) 1 d . U P B 1
Ni5 Ni 0.6447(5) 0.4307(5) 0.4830(3) 0.0379(12) Uani 0.0632(6) 1 d . U P B 1
Ni6 Ni 0.6966(7) 0.4047(6) 0.5850(5) 0.0318(11) Uani 0.0632(6) 1 d . U P B 1
Ni7 Ni 0.6100(4) 0.4201(5) 0.6807(3) 0.0290(9) Uani 0.0632(6) 1 d . U P B 1
Ni8 Ni 0.4661(2) 0.4987(2) 0.70981(17) 0.0373(8) Uani 0.0632(6) 1 d . U P B 1
F1 F 0.3356(8) 0.5605(8) 0.6036(4) 0.055(2) Uani 0.506(5) 1 d . U P B 1
F2 F 0.3262(7) 0.5179(7) 0.5240(4) 0.059(2) Uani 0.506(5) 1 d . U P B 1
F3 F 0.4430(9) 0.5234(10) 0.4747(4) 0.047(2) Uani 0.506(5) 1 d . U P B 1
F4 F 0.5508(16) 0.4394(16) 0.4789(8) 0.040(3) Uani 0.506(5) 1 d . U P B 1
F5 F 0.6393(11) 0.4534(10) 0.5436(6) 0.034(2) Uani 0.506(5) 1 d . U P B 1
F6 F 0.6105(11) 0.4061(10) 0.6178(6) 0.032(2) Uani 0.506(5) 1 d . U P B 1
F7 F 0.5403(7) 0.4831(11) 0.6702(7) 0.036(2) Uani 0.506(5) 1 d . U P B 1
F8 F 0.3993(7) 0.4906(8) 0.6636(5) 0.043(2) Uani 0.506(5) 1 d . U P B 1
O1 O 0.2285(9) 0.5882(9) 0.6633(5) 0.066(3) Uani 0.506(5) 1 d D U P B 1
O2 O 0.2081(9) 0.6177(8) 0.5952(5) 0.081(3) Uani 0.506(5) 1 d D U P B 1
C1 C 0.1972(11) 0.6169(12) 0.6340(5) 0.068(4) Uani 0.506(5) 1 d D U P B 1
C2 C 0.1371(10) 0.6578(10) 0.6489(9) 0.079(4) Uani 0.506(5) 1 d D U P B 1
H2A H 0.151406 0.679628 0.675353 0.095 Uiso 0.506(5) 1 calc R U P B 1
H2B H 0.128546 0.689225 0.626514 0.095 Uiso 0.506(5) 1 calc R U P B 1
C3 C 0.0714(10) 0.6251(10) 0.6578(7) 0.060(4) Uani 0.506(5) 1 d D U P B 1
C4 C 0.0464(10) 0.5820(10) 0.6226(7) 0.089(5) Uani 0.506(5) 1 d D U P B 1
H4A H 0.002993 0.562850 0.631452 0.134 Uiso 0.506(5) 1 calc R U P B 1
H4B H 0.039103 0.605372 0.596016 0.134 Uiso 0.506(5) 1 calc R U P B 1
H4C H 0.081006 0.549984 0.617557 0.134 Uiso 0.506(5) 1 calc R U P B 1
C5 C 0.0130(14) 0.6712(15) 0.6664(14) 0.091(8) Uani 0.506(5) 1 d D U P B 1
H5A H -0.029830 0.648764 0.672126 0.137 Uiso 0.506(5) 1 calc R U P B 1
H5B H 0.024713 0.696610 0.691336 0.137 Uiso 0.506(5) 1 calc R U P B 1
H5C H 0.006731 0.697604 0.641126 0.137 Uiso 0.506(5) 1 calc R U P B 1
C6 C 0.0834(16) 0.5870(15) 0.6977(7) 0.094(7) Uani 0.506(5) 1 d D U P B 1
H6A H 0.041272 0.564431 0.704924 0.141 Uiso 0.506(5) 1 calc R U P B 1
H6B H 0.120851 0.557719 0.692448 0.141 Uiso 0.506(5) 1 calc R U P B 1
H6C H 0.095892 0.614079 0.721652 0.141 Uiso 0.506(5) 1 calc R U P B 1
O3 O 0.2642(10) 0.4673(8) 0.6449(5) 0.067(3) Uani 0.506(5) 1 d D U P B 1
O4 O 0.2225(8) 0.4899(7) 0.5793(5) 0.076(3) Uani 0.506(5) 1 d D U P B 1
C7 C 0.2315(10) 0.4544(8) 0.6109(6) 0.066(4) Uani 0.506(5) 1 d D U P B 1
C8 C 0.2041(10) 0.3890(9) 0.6086(7) 0.076(4) Uani 0.506(5) 1 d D U P B 1
H8A H 0.213424 0.373358 0.579250 0.092 Uiso 0.506(5) 1 calc R U P B 1
H8B H 0.231544 0.363708 0.628705 0.092 Uiso 0.506(5) 1 calc R U P B 1
C9 C 0.1300(11) 0.3775(10) 0.6181(6) 0.069(4) Uani 0.506(5) 1 d D U P B 1
C10 C 0.1233(19) 0.4057(17) 0.6625(7) 0.102(6) Uani 0.506(5) 1 d D U P B 1
H10A H 0.075847 0.401097 0.672738 0.153 Uiso 0.506(5) 1 calc R U P B 1
H10B H 0.154675 0.384746 0.682405 0.153 Uiso 0.506(5) 1 calc R U P B 1
H10C H 0.135108 0.449510 0.661210 0.153 Uiso 0.506(5) 1 calc R U P B 1
C11 C 0.1167(18) 0.3084(11) 0.6239(9) 0.103(7) Uani 0.506(5) 1 d D U P B 1
H11A H 0.067840 0.301649 0.630100 0.154 Uiso 0.506(5) 1 calc R U P B 1
H11B H 0.129271 0.286592 0.597466 0.154 Uiso 0.506(5) 1 calc R U P B 1
H11C H 0.144572 0.292958 0.647830 0.154 Uiso 0.506(5) 1 calc R U P B 1
C12 C 0.0818(11) 0.4024(12) 0.5844(7) 0.091(6) Uani 0.506(5) 1 d D U P B 1
H12A H 0.034177 0.393316 0.592642 0.136 Uiso 0.506(5) 1 calc R U P B 1
H12B H 0.087888 0.447061 0.582088 0.136 Uiso 0.506(5) 1 calc R U P B 1
H12C H 0.091978 0.383159 0.556667 0.136 Uiso 0.506(5) 1 calc R U P B 1
O5 O 0.1970(7) 0.5749(8) 0.5138(5) 0.081(3) Uani 0.506(5) 1 d D U P B 1
O6 O 0.2431(6) 0.5361(7) 0.4533(5) 0.075(3) Uani 0.506(5) 1 d D U P B 1
C13 C 0.1944(8) 0.5591(11) 0.4750(6) 0.075(3) Uani 0.506(5) 1 d D U P B 1
C14 C 0.1290(8) 0.5754(9) 0.4505(7) 0.081(4) Uani 0.506(5) 1 d D U P B 1
H14A H 0.122063 0.545152 0.427155 0.097 Uiso 0.506(5) 1 calc R U P B 1
H14B H 0.089172 0.572275 0.470325 0.097 Uiso 0.506(5) 1 calc R U P B 1
C15 C 0.1307(9) 0.6398(8) 0.4313(6) 0.065(3) Uani 0.506(5) 1 d D U P B 1
C16 C 0.1408(13) 0.6884(10) 0.4648(7) 0.097(6) Uani 0.506(5) 1 d D U P B 1
H16A H 0.141582 0.728899 0.451003 0.145 Uiso 0.506(5) 1 calc R U P B 1
H16B H 0.102868 0.686670 0.485526 0.145 Uiso 0.506(5) 1 calc R U P B 1
H16C H 0.184513 0.681341 0.479705 0.145 Uiso 0.506(5) 1 calc R U P B 1
C17 C 0.0609(9) 0.6503(11) 0.4082(8) 0.072(5) Uani 0.506(5) 1 d D U P B 1
H17A H 0.054234 0.618518 0.386287 0.107 Uiso 0.506(5) 1 calc R U P B 1
H17B H 0.023414 0.648232 0.429250 0.107 Uiso 0.506(5) 1 calc R U P B 1
H17C H 0.060994 0.690935 0.394523 0.107 Uiso 0.506(5) 1 calc R U P B 1
C18 C 0.1855(11) 0.6403(13) 0.3954(8) 0.101(7) Uani 0.506(5) 1 d D U P B 1
H18A H 0.175687 0.607445 0.374744 0.151 Uiso 0.506(5) 1 calc R U P B 1
H18B H 0.184550 0.680154 0.380607 0.151 Uiso 0.506(5) 1 calc R U P B 1
H18C H 0.231194 0.633824 0.408001 0.151 Uiso 0.506(5) 1 calc R U P B 1
O7 O 0.3132(7) 0.6411(7) 0.5399(4) 0.055(2) Uani 0.506(5) 1 d D U P B 1
O8 O 0.3635(8) 0.6212(6) 0.4768(3) 0.060(3) Uani 0.506(5) 1 d D U P B 1
C19 C 0.3459(7) 0.6568(6) 0.5072(3) 0.041(2) Uani 0.506(5) 1 d D U P B 1
C20 C 0.3736(15) 0.7227(8) 0.5080(8) 0.066(4) Uani 0.506(5) 1 d D U P B 1
H20A H 0.334156 0.750557 0.513417 0.079 Uiso 0.506(5) 1 calc R U P B 1
H20B H 0.404962 0.726360 0.532902 0.079 Uiso 0.506(5) 1 calc R U P B 1
C21 C 0.4106(13) 0.7462(11) 0.4696(8) 0.067(4) Uani 0.506(5) 1 d D U P B 1
C22 C 0.4313(18) 0.8127(11) 0.4769(14) 0.097(7) Uani 0.506(5) 1 d D U P B 1
H22A H 0.455816 0.828051 0.451476 0.145 Uiso 0.506(5) 1 calc R U P B 1
H22B H 0.390039 0.837662 0.481725 0.145 Uiso 0.506(5) 1 calc R U P B 1
H22C H 0.461516 0.815389 0.502039 0.145 Uiso 0.506(5) 1 calc R U P B 1
C23 C 0.3640(17) 0.7441(19) 0.4291(10) 0.094(8) Uani 0.506(5) 1 d D U P B 1
H23A H 0.389587 0.759823 0.404229 0.141 Uiso 0.506(5) 1 calc R U P B 1
H23B H 0.349774 0.701592 0.423539 0.141 Uiso 0.506(5) 1 calc R U P B 1
H23C H 0.323092 0.769672 0.433822 0.141 Uiso 0.506(5) 1 calc R U P B 1
C24 C 0.4754(14) 0.7100(17) 0.4595(9) 0.063(5) Uani 0.506(5) 1 d D U P B 1
H24A H 0.497708 0.727452 0.433976 0.094 Uiso 0.506(5) 1 calc R U P B 1
H24B H 0.507099 0.712187 0.483970 0.094 Uiso 0.506(5) 1 calc R U P B 1
H24C H 0.463376 0.666934 0.453944 0.094 Uiso 0.506(5) 1 calc R U P B 1
O9 O 0.3546(5) 0.5456(5) 0.3983(4) 0.069(2) Uani 0.506(5) 1 d D U P B 1
O10 O 0.4641(6) 0.5313(9) 0.3817(5) 0.079(3) Uani 0.506(5) 1 d D U P B 1
C25 C 0.4067(7) 0.5456(9) 0.3706(5) 0.080(3) Uani 0.506(5) 1 d D U P B 1
C26 C 0.4032(10) 0.5559(8) 0.3213(5) 0.096(4) Uani 0.506(5) 1 d D U P B 1
H26A H 0.441978 0.533844 0.307561 0.115 Uiso 0.506(5) 1 calc R U P B 1
H26B H 0.359906 0.537692 0.310225 0.115 Uiso 0.506(5) 1 calc R U P B 1
C27 C 0.4059(12) 0.6218(9) 0.3083(6) 0.096(4) Uani 0.506(5) 1 d D U P B 1
C28 C 0.3386(15) 0.6419(17) 0.3316(11) 0.151(9) Uani 0.506(5) 1 d D U P B 1
H28A H 0.330720 0.685886 0.326825 0.227 Uiso 0.506(5) 1 calc R U P B 1
H28B H 0.299601 0.618399 0.320114 0.227 Uiso 0.506(5) 1 calc R U P B 1
H28C H 0.342950 0.633968 0.362497 0.227 Uiso 0.506(5) 1 calc R U P B 1
C29 C 0.3919(14) 0.6299(13) 0.2610(6) 0.119(7) Uani 0.506(5) 1 d D U P B 1
H29A H 0.394183 0.673726 0.253650 0.178 Uiso 0.506(5) 1 calc R U P B 1
H29B H 0.426510 0.607332 0.244348 0.178 Uiso 0.506(5) 1 calc R U P B 1
H29C H 0.345992 0.614019 0.254208 0.178 Uiso 0.506(5) 1 calc R U P B 1
C30 C 0.4639(13) 0.6614(11) 0.3244(6) 0.117(7) Uani 0.506(5) 1 d D U P B 1
H30A H 0.458584 0.703227 0.313148 0.175 Uiso 0.506(5) 1 calc R U P B 1
H30B H 0.463120 0.662414 0.355878 0.175 Uiso 0.506(5) 1 calc R U P B 1
H30C H 0.507923 0.644304 0.314592 0.175 Uiso 0.506(5) 1 calc R U P B 1
O11 O 0.3425(8) 0.4400(6) 0.4520(5) 0.061(3) Uani 0.506(5) 1 d D U P B 1
O12 O 0.4452(8) 0.4240(7) 0.4147(5) 0.057(3) Uani 0.506(5) 1 d D U P B 1
C31 C 0.3844(10) 0.4100(7) 0.4254(7) 0.066(4) Uani 0.506(5) 1 d D U P B 1
C32 C 0.3637(8) 0.3440(6) 0.4163(5) 0.064(3) Uani 0.506(5) 1 d D U P B 1
H32A H 0.381584 0.332084 0.387674 0.077 Uiso 0.506(5) 1 calc R U P B 1
H32B H 0.312849 0.341453 0.415193 0.077 Uiso 0.506(5) 1 calc R U P B 1
C33 C 0.3902(8) 0.2981(6) 0.4498(5) 0.076(3) Uani 0.506(5) 1 d D U P B 1
C34 C 0.3489(13) 0.2392(7) 0.4447(7) 0.094(6) Uani 0.506(5) 1 d D U P B 1
H34A H 0.353597 0.223881 0.415245 0.141 Uiso 0.506(5) 1 calc R U P B 1
H34B H 0.366229 0.208156 0.464890 0.141 Uiso 0.506(5) 1 calc R U P B 1
H34C H 0.300304 0.247481 0.450852 0.141 Uiso 0.506(5) 1 calc R U P B 1
C35 C 0.4675(10) 0.2869(17) 0.4403(12) 0.111(8) Uani 0.506(5) 1 d D U P B 1
H35A H 0.472850 0.272762 0.410530 0.167 Uiso 0.506(5) 1 calc R U P B 1
H35B H 0.493079 0.325324 0.444269 0.167 Uiso 0.506(5) 1 calc R U P B 1
H35C H 0.485319 0.255550 0.459949 0.167 Uiso 0.506(5) 1 calc R U P B 1
C36 C 0.3816(14) 0.3198(9) 0.4953(5) 0.108(6) Uani 0.506(5) 1 d D U P B 1
H36A H 0.407760 0.357925 0.499476 0.162 Uiso 0.506(5) 1 calc R U P B 1
H36B H 0.332748 0.327551 0.501003 0.162 Uiso 0.506(5) 1 calc R U P B 1
H36C H 0.398673 0.288227 0.515040 0.162 Uiso 0.506(5) 1 calc R U P B 1
O13 O 0.5762(10) 0.4585(7) 0.3869(5) 0.063(3) Uani 0.506(5) 1 d D U P B 1
O14 O 0.6563(14) 0.4074(8) 0.4208(6) 0.055(3) Uani 0.506(5) 1 d D U P B 1
C37 C 0.6221(17) 0.4170(15) 0.3884(7) 0.065(4) Uani 0.506(5) 1 d D U P B 1
C38 C 0.6420(14) 0.3778(13) 0.3500(5) 0.078(4) Uani 0.506(5) 1 d D U P B 1
H38A H 0.692863 0.376737 0.348306 0.094 Uiso 0.506(5) 1 calc R U P B 1
H38B H 0.626168 0.335274 0.355495 0.094 Uiso 0.506(5) 1 calc R U P B 1
C39 C 0.6148(11) 0.3973(9) 0.3065(6) 0.083(4) Uani 0.506(5) 1 d D U P B 1
C40 C 0.6299(16) 0.4659(9) 0.2993(8) 0.115(7) Uani 0.506(5) 1 d D U P B 1
H40A H 0.612328 0.478390 0.271088 0.173 Uiso 0.506(5) 1 calc R U P B 1
H40B H 0.607380 0.490140 0.321789 0.173 Uiso 0.506(5) 1 calc R U P B 1
H40C H 0.679763 0.472825 0.300394 0.173 Uiso 0.506(5) 1 calc R U P B 1
C41 C 0.5364(11) 0.3909(13) 0.3030(7) 0.106(6) Uani 0.506(5) 1 d D U P B 1
H41A H 0.521386 0.403963 0.274382 0.160 Uiso 0.506(5) 1 calc R U P B 1
H41B H 0.523361 0.347834 0.307653 0.160 Uiso 0.506(5) 1 calc R U P B 1
H41C H 0.514398 0.416747 0.324866 0.160 Uiso 0.506(5) 1 calc R U P B 1
C42 C 0.6513(18) 0.3617(14) 0.2708(9) 0.111(9) Uani 0.506(5) 1 d D U P B 1
H42A H 0.633233 0.374708 0.242789 0.166 Uiso 0.506(5) 1 calc R U P B 1
H42B H 0.700850 0.369997 0.272005 0.166 Uiso 0.506(5) 1 calc R U P B 1
H42C H 0.643211 0.317522 0.274588 0.166 Uiso 0.506(5) 1 calc R U P B 1
O15 O 0.5705(8) 0.5607(7) 0.4459(4) 0.048(3) Uani 0.506(5) 1 d D U P B 1
O16 O 0.6642(12) 0.5176(8) 0.4709(6) 0.050(3) Uani 0.506(5) 1 d D U P B 1
C43 C 0.6329(12) 0.5622(9) 0.4561(11) 0.049(3) Uani 0.506(5) 1 d D U P B 1
C44 C 0.6717(10) 0.6223(9) 0.4558(7) 0.049(3) Uani 0.506(5) 1 d D U P B 1
H44A H 0.714443 0.617299 0.472745 0.059 Uiso 0.506(5) 1 calc R U P B 1
H44B H 0.643225 0.653899 0.470286 0.059 Uiso 0.506(5) 1 calc R U P B 1
C45 C 0.6907(13) 0.6457(11) 0.4110(7) 0.053(4) Uani 0.506(5) 1 d D U P B 1
C46 C 0.6246(17) 0.657(2) 0.3850(12) 0.080(8) Uani 0.506(5) 1 d D U P B 1
H46A H 0.596122 0.687874 0.399998 0.119 Uiso 0.506(5) 1 calc R U P B 1
H46B H 0.636698 0.673050 0.356430 0.119 Uiso 0.506(5) 1 calc R U P B 1
H46C H 0.598853 0.618913 0.382067 0.119 Uiso 0.506(5) 1 calc R U P B 1
C47 C 0.7275(18) 0.7070(12) 0.4180(10) 0.066(5) Uani 0.506(5) 1 d D U P B 1
H47A H 0.696503 0.735670 0.432691 0.099 Uiso 0.506(5) 1 calc R U P B 1
H47B H 0.768669 0.700393 0.435605 0.099 Uiso 0.506(5) 1 calc R U P B 1
H47C H 0.740980 0.724296 0.390113 0.099 Uiso 0.506(5) 1 calc R U P B 1
C48 C 0.7358(16) 0.5984(13) 0.3881(6) 0.070(5) Uani 0.506(5) 1 d D U P B 1
H48A H 0.709948 0.560050 0.384421 0.105 Uiso 0.506(5) 1 calc R U P B 1
H48B H 0.749397 0.614318 0.359886 0.105 Uiso 0.506(5) 1 calc R U P B 1
H48C H 0.777085 0.590416 0.405377 0.105 Uiso 0.506(5) 1 calc R U P B 1
O17 O 0.7555(10) 0.4100(9) 0.4828(7) 0.046(3) Uani 0.506(5) 1 d D U P B 1
O18 O 0.7831(10) 0.4045(11) 0.5521(6) 0.041(3) Uani 0.506(5) 1 d D U P B 1
C49 C 0.7981(10) 0.4154(15) 0.5134(6) 0.042(3) Uani 0.506(5) 1 d D U P B 1
C50 C 0.8725(11) 0.4276(10) 0.5031(8) 0.049(3) Uani 0.506(5) 1 d D U P B 1
H50A H 0.880967 0.416321 0.472748 0.059 Uiso 0.506(5) 1 calc R U P B 1
H50B H 0.901422 0.400516 0.521249 0.059 Uiso 0.506(5) 1 calc R U P B 1
C51 C 0.8953(9) 0.4934(8) 0.5098(5) 0.047(3) Uani 0.506(5) 1 d D U P B 1
C52 C 0.8480(11) 0.5346(10) 0.4838(6) 0.057(4) Uani 0.506(5) 1 d D U P B 1
H52A H 0.861756 0.577653 0.487635 0.086 Uiso 0.506(5) 1 calc R U P B 1
H52B H 0.851224 0.523624 0.453309 0.086 Uiso 0.506(5) 1 calc R U P B 1
H52C H 0.800438 0.529237 0.493636 0.086 Uiso 0.506(5) 1 calc R U P B 1
C53 C 0.9695(11) 0.4994(12) 0.4935(12) 0.071(5) Uani 0.506(5) 1 d D U P B 1
H53A H 0.985395 0.541803 0.497581 0.106 Uiso 0.506(5) 1 calc R U P B 1
H53B H 0.999370 0.471343 0.509669 0.106 Uiso 0.506(5) 1 calc R U P B 1
H53C H 0.971210 0.488917 0.462900 0.106 Uiso 0.506(5) 1 calc R U P B 1
C54 C 0.8934(13) 0.5098(7) 0.5572(5) 0.057(3) Uani 0.506(5) 1 d D U P B 1
H54A H 0.908352 0.552577 0.560972 0.085 Uiso 0.506(5) 1 calc R U P B 1
H54B H 0.846403 0.505119 0.568082 0.085 Uiso 0.506(5) 1 calc R U P B 1
H54C H 0.924389 0.482491 0.573123 0.085 Uiso 0.506(5) 1 calc R U P B 1
O19 O 0.6240(11) 0.3424(8) 0.4988(5) 0.040(3) Uani 0.506(5) 1 d D U P B 1
O20 O 0.6715(9) 0.3241(8) 0.5629(6) 0.040(3) Uani 0.506(5) 1 d D U P B 1
C55 C 0.635(2) 0.3086(12) 0.5312(8) 0.053(4) Uani 0.506(5) 1 d D U P B 1
C56 C 0.5963(12) 0.2479(8) 0.5287(6) 0.077(4) Uani 0.506(5) 1 d D U P B 1
H56A H 0.548138 0.257724 0.520860 0.093 Uiso 0.506(5) 1 calc R U P B 1
H56B H 0.616115 0.224809 0.504270 0.093 Uiso 0.506(5) 1 calc R U P B 1
C57 C 0.5931(10) 0.2049(8) 0.5655(6) 0.084(4) Uani 0.506(5) 1 d D U P B 1
C58 C 0.5537(19) 0.1467(11) 0.5529(13) 0.126(9) Uani 0.506(5) 1 d D U P B 1
H58A H 0.552056 0.118596 0.577536 0.190 Uiso 0.506(5) 1 calc R U P B 1
H58B H 0.506781 0.157731 0.544371 0.190 Uiso 0.506(5) 1 calc R U P B 1
H58C H 0.577136 0.126524 0.528838 0.190 Uiso 0.506(5) 1 calc R U P B 1
C59 C 0.6702(11) 0.1846(13) 0.5738(10) 0.136(8) Uani 0.506(5) 1 d D U P B 1
H59A H 0.671752 0.155740 0.597990 0.204 Uiso 0.506(5) 1 calc R U P B 1
H59B H 0.688527 0.164577 0.547993 0.204 Uiso 0.506(5) 1 calc R U P B 1
H59C H 0.698048 0.220911 0.580581 0.204 Uiso 0.506(5) 1 calc R U P B 1
C60 C 0.5731(15) 0.2279(11) 0.6096(7) 0.113(6) Uani 0.506(5) 1 d D U P B 1
H60A H 0.573600 0.193561 0.629988 0.170 Uiso 0.506(5) 1 calc R U P B 1
H60B H 0.605891 0.259412 0.618919 0.170 Uiso 0.506(5) 1 calc R U P B 1
H60C H 0.526734 0.245627 0.608386 0.170 Uiso 0.506(5) 1 calc R U P B 1
O21 O 0.7456(11) 0.3591(9) 0.6296(5) 0.040(3) Uani 0.506(5) 1 d D U P B 1
O22 O 0.6793(9) 0.3557(9) 0.6893(6) 0.037(3) Uani 0.506(5) 1 d D U P B 1
C61 C 0.7315(9) 0.3419(10) 0.6676(6) 0.036(3) Uani 0.506(5) 1 d D U P B 1
C62 C 0.7819(8) 0.2983(8) 0.6881(6) 0.048(3) Uani 0.506(5) 1 d D U P B 1
H62A H 0.800372 0.270612 0.665662 0.058 Uiso 0.506(5) 1 calc R U P B 1
H62B H 0.756953 0.272548 0.709271 0.058 Uiso 0.506(5) 1 calc R U P B 1
C63 C 0.8421(8) 0.3296(8) 0.7108(5) 0.067(4) Uani 0.506(5) 1 d D U P B 1
C64 C 0.8866(11) 0.3648(12) 0.6788(8) 0.102(7) Uani 0.506(5) 1 d D U P B 1
H64A H 0.904533 0.336300 0.657083 0.153 Uiso 0.506(5) 1 calc R U P B 1
H64B H 0.858853 0.396601 0.664663 0.153 Uiso 0.506(5) 1 calc R U P B 1
H64C H 0.925158 0.384224 0.693957 0.153 Uiso 0.506(5) 1 calc R U P B 1
C65 C 0.8857(13) 0.2778(11) 0.7312(8) 0.104(6) Uani 0.506(5) 1 d D U P B 1
H65A H 0.901907 0.249937 0.708619 0.156 Uiso 0.506(5) 1 calc R U P B 1
H65B H 0.925279 0.295807 0.746125 0.156 Uiso 0.506(5) 1 calc R U P B 1
H65C H 0.857436 0.254830 0.751799 0.156 Uiso 0.506(5) 1 calc R U P B 1
C66 C 0.8150(10) 0.3749(9) 0.7441(7) 0.081(5) Uani 0.506(5) 1 d D U P B 1
H66A H 0.853804 0.394877 0.758579 0.121 Uiso 0.506(5) 1 calc R U P B 1
H66B H 0.786669 0.406084 0.729798 0.121 Uiso 0.506(5) 1 calc R U P B 1
H66C H 0.787047 0.352819 0.765316 0.121 Uiso 0.506(5) 1 calc R U P B 1
O23 O 0.7284(9) 0.4838(9) 0.6097(6) 0.035(3) Uani 0.506(5) 1 d D U P B 1
O24 O 0.6818(8) 0.4833(8) 0.6761(6) 0.034(2) Uani 0.506(5) 1 d D U P B 1
C67 C 0.7199(10) 0.5057(9) 0.6470(6) 0.031(3) Uani 0.506(5) 1 d D U P B 1
C68 C 0.7616(11) 0.5618(8) 0.6605(8) 0.036(3) Uani 0.506(5) 1 d D U P B 1
H68A H 0.808579 0.558289 0.648494 0.044 Uiso 0.506(5) 1 calc R U P B 1
H68B H 0.765587 0.562111 0.692270 0.044 Uiso 0.506(5) 1 calc R U P B 1
C69 C 0.7299(12) 0.6223(9) 0.6458(8) 0.042(3) Uani 0.506(5) 1 d D U P B 1
C70 C 0.6576(12) 0.6302(12) 0.6644(8) 0.043(4) Uani 0.506(5) 1 d D U P B 1
H70A H 0.638157 0.669397 0.654590 0.065 Uiso 0.506(5) 1 calc R U P B 1
H70B H 0.628200 0.596318 0.654718 0.065 Uiso 0.506(5) 1 calc R U P B 1
H70C H 0.660003 0.630087 0.695901 0.065 Uiso 0.506(5) 1 calc R U P B 1
C71 C 0.7758(19) 0.6747(11) 0.6636(12) 0.052(5) Uani 0.506(5) 1 d D U P B 1
H71A H 0.756864 0.714539 0.654686 0.078 Uiso 0.506(5) 1 calc R U P B 1
H71B H 0.776961 0.672531 0.695034 0.078 Uiso 0.506(5) 1 calc R U P B 1
H71C H 0.822597 0.670293 0.652223 0.078 Uiso 0.506(5) 1 calc R U P B 1
C72 C 0.7290(13) 0.6268(14) 0.5966(7) 0.045(4) Uani 0.506(5) 1 d D U P B 1
H72A H 0.708432 0.666024 0.587987 0.068 Uiso 0.506(5) 1 calc R U P B 1
H72B H 0.776220 0.624311 0.585665 0.068 Uiso 0.506(5) 1 calc R U P B 1
H72C H 0.701776 0.592789 0.584795 0.068 Uiso 0.506(5) 1 calc R U P B 1
O25 O 0.6141(8) 0.4375(9) 0.7416(5) 0.040(3) Uani 0.506(5) 1 d D U P B 1
O26 O 0.5356(5) 0.5097(6) 0.7542(4) 0.051(2) Uani 0.506(5) 1 d D U P B 1
C73 C 0.5866(7) 0.4781(8) 0.7645(4) 0.048(3) Uani 0.506(5) 1 d D U P B 1
C74 C 0.6231(9) 0.4921(9) 0.8060(4) 0.076(4) Uani 0.506(5) 1 d D U P B 1
H74A H 0.636546 0.452246 0.818850 0.091 Uiso 0.506(5) 1 calc R U P B 1
H74B H 0.666273 0.513830 0.798502 0.091 Uiso 0.506(5) 1 calc R U P B 1
C75 C 0.5890(9) 0.5286(8) 0.8404(4) 0.084(4) Uani 0.506(5) 1 d D U P B 1
C76 C 0.5654(19) 0.5918(10) 0.8286(11) 0.114(8) Uani 0.506(5) 1 d D U P B 1
H76A H 0.543838 0.611285 0.853577 0.172 Uiso 0.506(5) 1 calc R U P B 1
H76B H 0.604972 0.616350 0.819264 0.172 Uiso 0.506(5) 1 calc R U P B 1
H76C H 0.531871 0.589116 0.805083 0.172 Uiso 0.506(5) 1 calc R U P B 1
C77 C 0.6411(15) 0.5323(15) 0.8782(7) 0.128(8) Uani 0.506(5) 1 d D U P B 1
H77A H 0.620828 0.556037 0.901803 0.193 Uiso 0.506(5) 1 calc R U P B 1
H77B H 0.651977 0.490709 0.888227 0.193 Uiso 0.506(5) 1 calc R U P B 1
H77C H 0.683322 0.552574 0.868359 0.193 Uiso 0.506(5) 1 calc R U P B 1
C78 C 0.5250(13) 0.4928(14) 0.8542(8) 0.146(8) Uani 0.506(5) 1 d D U P B 1
H78A H 0.501062 0.515523 0.876989 0.220 Uiso 0.506(5) 1 calc R U P B 1
H78B H 0.494199 0.487741 0.829532 0.220 Uiso 0.506(5) 1 calc R U P B 1
H78C H 0.538675 0.452287 0.865057 0.220 Uiso 0.506(5) 1 calc R U P B 1
O27 O 0.5396(8) 0.3586(12) 0.6879(9) 0.037(2) Uani 0.506(5) 1 d D U P B 1
O28 O 0.4564(8) 0.4104(7) 0.7203(5) 0.041(2) Uani 0.506(5) 1 d D U P B 1
C79 C 0.4821(10) 0.3616(9) 0.7054(10) 0.040(3) Uani 0.506(5) 1 d D U P B 1
C80 C 0.4427(11) 0.3026(10) 0.7109(9) 0.046(4) Uani 0.506(5) 1 d D U P B 1
H80A H 0.472576 0.273773 0.726992 0.055 Uiso 0.506(5) 1 calc R U P B 1
H80B H 0.435719 0.284805 0.681958 0.055 Uiso 0.506(5) 1 calc R U P B 1
C81 C 0.3723(11) 0.3035(11) 0.7335(7) 0.050(4) Uani 0.506(5) 1 d D U P B 1
C82 C 0.3458(15) 0.2369(11) 0.7331(9) 0.062(4) Uani 0.506(5) 1 d D U P B 1
H82A H 0.379273 0.210150 0.747462 0.093 Uiso 0.506(5) 1 calc R U P B 1
H82B H 0.301625 0.234746 0.748217 0.093 Uiso 0.506(5) 1 calc R U P B 1
H82C H 0.339672 0.223287 0.703285 0.093 Uiso 0.506(5) 1 calc R U P B 1
C83 C 0.3813(14) 0.3237(14) 0.7803(7) 0.061(5) Uani 0.506(5) 1 d D U P B 1
H83A H 0.416267 0.297824 0.794152 0.092 Uiso 0.506(5) 1 calc R U P B 1
H83B H 0.396072 0.366755 0.781215 0.092 Uiso 0.506(5) 1 calc R U P B 1
H83C H 0.337482 0.319266 0.795605 0.092 Uiso 0.506(5) 1 calc R U P B 1
C84 C 0.3189(13) 0.3422(13) 0.7111(7) 0.061(4) Uani 0.506(5) 1 d D U P B 1
H84A H 0.314086 0.328416 0.681211 0.091 Uiso 0.506(5) 1 calc R U P B 1
H84B H 0.274592 0.337959 0.725874 0.091 Uiso 0.506(5) 1 calc R U P B 1
H84C H 0.333181 0.385448 0.711484 0.091 Uiso 0.506(5) 1 calc R U P B 1
O29 O 0.3967(5) 0.5130(6) 0.7527(4) 0.051(2) Uani 0.506(5) 1 d D U P B 1
O30 O 0.2928(6) 0.5148(7) 0.7212(4) 0.058(2) Uani 0.506(5) 1 d D U P B 1
C85 C 0.3313(7) 0.5127(8) 0.7527(4) 0.053(3) Uani 0.506(5) 1 d D U P B 1
C86 C 0.2981(9) 0.5168(7) 0.7965(5) 0.069(3) Uani 0.506(5) 1 d D U P B 1
H86A H 0.331076 0.502089 0.818499 0.083 Uiso 0.506(5) 1 calc R U P B 1
H86B H 0.257291 0.489566 0.797291 0.083 Uiso 0.506(5) 1 calc R U P B 1
C87 C 0.2763(8) 0.5821(8) 0.8073(5) 0.079(4) Uani 0.506(5) 1 d D U P B 1
C88 C 0.2158(9) 0.6069(10) 0.7810(7) 0.105(5) Uani 0.506(5) 1 d D U P B 1
H88A H 0.205433 0.649037 0.790125 0.157 Uiso 0.506(5) 1 calc R U P B 1
H88B H 0.227879 0.606720 0.750423 0.157 Uiso 0.506(5) 1 calc R U P B 1
H88C H 0.175353 0.580796 0.785681 0.157 Uiso 0.506(5) 1 calc R U P B 1
C89 C 0.2532(16) 0.5789(14) 0.8545(7) 0.127(9) Uani 0.506(5) 1 d D U P B 1
H89A H 0.238154 0.619707 0.863943 0.191 Uiso 0.506(5) 1 calc R U P B 1
H89B H 0.214933 0.549741 0.857168 0.191 Uiso 0.506(5) 1 calc R U P B 1
H89C H 0.291752 0.565106 0.872356 0.191 Uiso 0.506(5) 1 calc R U P B 1
C90 C 0.3377(9) 0.6255(7) 0.8034(5) 0.074(3) Uani 0.506(5) 1 d D U P B 1
H90A H 0.323211 0.667498 0.810388 0.110 Uiso 0.506(5) 1 calc R U P B 1
H90B H 0.373944 0.612548 0.823375 0.110 Uiso 0.506(5) 1 calc R U P B 1
H90C H 0.355504 0.624338 0.773907 0.110 Uiso 0.506(5) 1 calc R U P B 1
O31 O 0.4745(7) 0.5877(9) 0.6989(8) 0.050(3) Uani 0.506(5) 1 d D U P B 1
O32 O 0.3643(7) 0.6102(8) 0.6818(5) 0.047(2) Uani 0.506(5) 1 d D U P B 1
C91 C 0.4242(9) 0.6246(8) 0.6928(8) 0.043(3) Uani 0.506(5) 1 d D U P B 1
C92 C 0.4443(12) 0.6912(9) 0.6985(11) 0.053(4) Uani 0.506(5) 1 d D U P B 1
H92A H 0.449610 0.698350 0.729760 0.063 Uiso 0.506(5) 1 calc R U P B 1
H92B H 0.490471 0.696286 0.685510 0.063 Uiso 0.506(5) 1 calc R U P B 1
C93 C 0.3997(13) 0.7422(10) 0.6813(9) 0.058(4) Uani 0.506(5) 1 d D U P B 1
C94 C 0.4350(16) 0.8037(11) 0.6893(12) 0.064(6) Uani 0.506(5) 1 d D U P B 1
H94A H 0.406073 0.836999 0.678128 0.096 Uiso 0.506(5) 1 calc R U P B 1
H94B H 0.441858 0.809365 0.720260 0.096 Uiso 0.506(5) 1 calc R U P B 1
H94C H 0.479649 0.804236 0.674678 0.096 Uiso 0.506(5) 1 calc R U P B 1
C95 C 0.3277(11) 0.7435(14) 0.7020(8) 0.057(5) Uani 0.506(5) 1 d D U P B 1
H95A H 0.300900 0.777371 0.689744 0.085 Uiso 0.506(5) 1 calc R U P B 1
H95B H 0.304177 0.704433 0.696415 0.085 Uiso 0.506(5) 1 calc R U P B 1
H95C H 0.332335 0.749469 0.733124 0.085 Uiso 0.506(5) 1 calc R U P B 1
C96 C 0.3916(15) 0.7355(13) 0.6319(7) 0.054(4) Uani 0.506(5) 1 d D U P B 1
H96A H 0.362510 0.768807 0.620935 0.081 Uiso 0.506(5) 1 calc R U P B 1
H96B H 0.436994 0.737573 0.618237 0.081 Uiso 0.506(5) 1 calc R U P B 1
H96C H 0.370123 0.695769 0.625298 0.081 Uiso 0.506(5) 1 calc R U P B 1
Cr1A Cr 0.3081(3) 0.5407(3) 0.65091(18) 0.0647(13) Uani 0.432(4) 1 d . U P B 2
Cr2A Cr 0.2663(4) 0.5564(4) 0.54611(19) 0.0674(14) Uani 0.432(4) 1 d . U P B 2
Cr3A Cr 0.3523(3) 0.5294(3) 0.45145(14) 0.0592(12) Uani 0.432(4) 1 d . U P B 2
Cr4A Cr 0.5156(3) 0.4850(3) 0.4261(2) 0.0401(9) Uani 0.432(4) 1 d . U P B 2
Cr5A Cr 0.6549(6) 0.4229(5) 0.4782(3) 0.0349(11) Uani 0.432(4) 1 d . U P B 2
Cr6A Cr 0.6886(8) 0.4119(7) 0.5877(5) 0.0391(18) Uani 0.432(4) 1 d . U P B 2
Cr7A Cr 0.5993(5) 0.4282(5) 0.6807(4) 0.0425(15) Uani 0.432(4) 1 d . U P B 2
Cr8A Cr 0.4507(3) 0.4985(3) 0.7053(2) 0.0643(14) Uani 0.432(4) 1 d . U P B 2
Ni1A Ni 0.3081(3) 0.5407(3) 0.65091(18) 0.0647(13) Uani 0.0618(6) 1 d . U P B 2
Ni2A Ni 0.2663(4) 0.5564(4) 0.54611(19) 0.0674(14) Uani 0.0618(6) 1 d . U P B 2
Ni3A Ni 0.3523(3) 0.5294(3) 0.45145(14) 0.0592(12) Uani 0.0618(6) 1 d . U P B 2
Ni4A Ni 0.5156(3) 0.4850(3) 0.4261(2) 0.0401(9) Uani 0.0618(6) 1 d . U P B 2
Ni5A Ni 0.6549(6) 0.4229(5) 0.4782(3) 0.0349(11) Uani 0.0618(6) 1 d . U P B 2
Ni6A Ni 0.6886(8) 0.4119(7) 0.5877(5) 0.0391(18) Uani 0.0618(6) 1 d . U P B 2
Ni7A Ni 0.5993(5) 0.4282(5) 0.6807(4) 0.0425(15) Uani 0.0618(6) 1 d . U P B 2
Ni8A Ni 0.4507(3) 0.4985(3) 0.7053(2) 0.0643(14) Uani 0.0618(6) 1 d . U P B 2
F1A F 0.3299(9) 0.5570(8) 0.5927(4) 0.058(2) Uani 0.494(5) 1 d . U P B 2
F2A F 0.3332(8) 0.5117(7) 0.5121(4) 0.051(2) Uani 0.494(5) 1 d . U P B 2
F3A F 0.4466(9) 0.5212(10) 0.4650(4) 0.045(2) Uani 0.494(5) 1 d . U P B 2
F4A F 0.5482(16) 0.4415(17) 0.4734(8) 0.044(3) Uani 0.494(5) 1 d . U P B 2
F5A F 0.6483(11) 0.4463(11) 0.5391(7) 0.037(2) Uani 0.494(5) 1 d . U P B 2
F6A F 0.6044(12) 0.4146(10) 0.6218(7) 0.038(2) Uani 0.494(5) 1 d . U P B 2
F7A F 0.5287(10) 0.4871(12) 0.6689(9) 0.049(3) Uani 0.494(5) 1 d . U P B 2
F8A F 0.3903(9) 0.4937(8) 0.6560(5) 0.056(2) Uani 0.494(5) 1 d . U P B 2
O1A O 0.2307(11) 0.5895(11) 0.6503(5) 0.074(3) Uani 0.494(5) 1 d D U P B 2
O2A O 0.1967(10) 0.6007(8) 0.5821(5) 0.078(3) Uani 0.494(5) 1 d D U P B 2
C1A C 0.1938(13) 0.6123(13) 0.6217(6) 0.074(4) Uani 0.494(5) 1 d D U P B 2
C2A C 0.1417(12) 0.6580(11) 0.6392(9) 0.083(4) Uani 0.494(5) 1 d D U P B 2
H2AA H 0.162284 0.678713 0.664431 0.100 Uiso 0.494(5) 1 calc R U P B 2
H2AB H 0.133669 0.689839 0.616982 0.100 Uiso 0.494(5) 1 calc R U P B 2
C3A C 0.0736(12) 0.6322(11) 0.6522(8) 0.071(4) Uani 0.494(5) 1 d D U P B 2
C4A C 0.0485(16) 0.6142(15) 0.6071(8) 0.120(7) Uani 0.494(5) 1 d D U P B 2
H4AA H 0.002588 0.595719 0.609184 0.180 Uiso 0.494(5) 1 calc R U P B 2
H4AB H 0.046264 0.651022 0.588947 0.180 Uiso 0.494(5) 1 calc R U P B 2
H4AC H 0.080516 0.584526 0.594421 0.180 Uiso 0.494(5) 1 calc R U P B 2
C5A C 0.0249(14) 0.6834(14) 0.6681(13) 0.076(5) Uani 0.494(5) 1 d D U P B 2
H5AA H -0.019299 0.665293 0.676470 0.114 Uiso 0.494(5) 1 calc R U P B 2
H5AB H 0.045571 0.704068 0.692960 0.114 Uiso 0.494(5) 1 calc R U P B 2
H5AC H 0.017603 0.713295 0.644992 0.114 Uiso 0.494(5) 1 calc R U P B 2
C6A C 0.0698(15) 0.5756(13) 0.6802(9) 0.105(8) Uani 0.494(5) 1 d D U P B 2
H6AA H 0.021410 0.565216 0.685548 0.158 Uiso 0.494(5) 1 calc R U P B 2
H6AB H 0.092424 0.541164 0.665595 0.158 Uiso 0.494(5) 1 calc R U P B 2
H6AC H 0.092924 0.583650 0.707615 0.158 Uiso 0.494(5) 1 calc R U P B 2
O3A O 0.2654(11) 0.4608(8) 0.6332(4) 0.057(3) Uani 0.494(5) 1 d D U P B 2
O4A O 0.2306(7) 0.4750(6) 0.5654(3) 0.052(2) Uani 0.494(5) 1 d D U P B 2
C7A C 0.2365(9) 0.4447(6) 0.5989(4) 0.045(3) Uani 0.494(5) 1 d D U P B 2
C8A C 0.2075(11) 0.3800(8) 0.5967(5) 0.061(3) Uani 0.494(5) 1 d D U P B 2
H8AA H 0.216326 0.362887 0.567754 0.073 Uiso 0.494(5) 1 calc R U P B 2
H8AB H 0.231892 0.353871 0.617871 0.073 Uiso 0.494(5) 1 calc R U P B 2
C9A C 0.1310(12) 0.3776(13) 0.6058(8) 0.087(5) Uani 0.494(5) 1 d D U P B 2
C10A C 0.1134(18) 0.4090(19) 0.6478(9) 0.128(9) Uani 0.494(5) 1 d D U P B 2
H10D H 0.063672 0.406594 0.652648 0.191 Uiso 0.494(5) 1 calc R U P B 2
H10E H 0.137659 0.388392 0.671376 0.191 Uiso 0.494(5) 1 calc R U P B 2
H10F H 0.127600 0.452192 0.646483 0.191 Uiso 0.494(5) 1 calc R U P B 2
C11A C 0.111(2) 0.3098(14) 0.6066(11) 0.124(9) Uani 0.494(5) 1 d D U P B 2
H11D H 0.123389 0.290775 0.579057 0.186 Uiso 0.494(5) 1 calc R U P B 2
H11E H 0.136405 0.289069 0.629851 0.186 Uiso 0.494(5) 1 calc R U P B 2
H11F H 0.061745 0.305861 0.611527 0.186 Uiso 0.494(5) 1 calc R U P B 2
C12A C 0.0938(16) 0.4087(18) 0.5684(10) 0.133(9) Uani 0.494(5) 1 d D U P B 2
H12D H 0.105807 0.387831 0.541475 0.200 Uiso 0.494(5) 1 calc R U P B 2
H12E H 0.043971 0.406237 0.572951 0.200 Uiso 0.494(5) 1 calc R U P B 2
H12F H 0.107777 0.451952 0.566724 0.200 Uiso 0.494(5) 1 calc R U P B 2
O5A O 0.1991(8) 0.5528(7) 0.5017(5) 0.070(3) Uani 0.494(5) 1 d D U P B 2
O6A O 0.2578(6) 0.5476(6) 0.4404(4) 0.062(3) Uani 0.494(5) 1 d D U P B 2
C13A C 0.2037(8) 0.5524(11) 0.4609(5) 0.068(3) Uani 0.494(5) 1 d D U P B 2
C14A C 0.1376(9) 0.5633(9) 0.4369(6) 0.079(4) Uani 0.494(5) 1 d D U P B 2
H14C H 0.099830 0.542928 0.452837 0.095 Uiso 0.494(5) 1 calc R U P B 2
H14D H 0.141094 0.543137 0.408453 0.095 Uiso 0.494(5) 1 calc R U P B 2
C15A C 0.1181(11) 0.6306(10) 0.4300(7) 0.088(5) Uani 0.494(5) 1 d D U P B 2
C16A C 0.1133(12) 0.6635(11) 0.4727(7) 0.101(6) Uani 0.494(5) 1 d D U P B 2
H16D H 0.078172 0.643713 0.490556 0.151 Uiso 0.494(5) 1 calc R U P B 2
H16E H 0.157927 0.661606 0.487342 0.151 Uiso 0.494(5) 1 calc R U P B 2
H16F H 0.100702 0.706641 0.467860 0.151 Uiso 0.494(5) 1 calc R U P B 2
C17A C 0.0479(13) 0.6294(16) 0.4066(12) 0.124(9) Uani 0.494(5) 1 d D U P B 2
H17D H 0.052889 0.607774 0.379077 0.186 Uiso 0.494(5) 1 calc R U P B 2
H17E H 0.014031 0.607949 0.424450 0.186 Uiso 0.494(5) 1 calc R U P B 2
H17F H 0.032420 0.671607 0.401295 0.186 Uiso 0.494(5) 1 calc R U P B 2
C18A C 0.1725(12) 0.6602(12) 0.4011(10) 0.110(8) Uani 0.494(5) 1 d D U P B 2
H18D H 0.174526 0.637996 0.373720 0.165 Uiso 0.494(5) 1 calc R U P B 2
H18E H 0.160237 0.703241 0.395819 0.165 Uiso 0.494(5) 1 calc R U P B 2
H18F H 0.217462 0.658206 0.415302 0.165 Uiso 0.494(5) 1 calc R U P B 2
O7A O 0.2986(8) 0.6352(8) 0.5263(5) 0.077(3) Uani 0.494(5) 1 d D U P B 2
O8A O 0.3492(9) 0.6158(8) 0.4642(5) 0.077(3) Uani 0.494(5) 1 d D U P B 2
C19A C 0.3364(11) 0.6493(9) 0.4948(6) 0.077(4) Uani 0.494(5) 1 d D U P B 2
C20A C 0.3616(16) 0.7156(10) 0.5023(8) 0.074(4) Uani 0.494(5) 1 d D U P B 2
H20C H 0.320637 0.742547 0.504543 0.089 Uiso 0.494(5) 1 calc R U P B 2
H20D H 0.385391 0.716917 0.530420 0.089 Uiso 0.494(5) 1 calc R U P B 2
C21A C 0.4085(14) 0.7427(12) 0.4696(9) 0.071(4) Uani 0.494(5) 1 d D U P B 2
C22A C 0.4133(18) 0.8119(12) 0.4762(14) 0.092(7) Uani 0.494(5) 1 d D U P B 2
H22D H 0.444240 0.829668 0.454630 0.138 Uiso 0.494(5) 1 calc R U P B 2
H22E H 0.367440 0.830237 0.473257 0.138 Uiso 0.494(5) 1 calc R U P B 2
H22F H 0.431308 0.820471 0.505039 0.138 Uiso 0.494(5) 1 calc R U P B 2
C23A C 0.3774(17) 0.7340(15) 0.4236(8) 0.078(6) Uani 0.494(5) 1 d D U P B 2
H23D H 0.408544 0.751859 0.402199 0.117 Uiso 0.494(5) 1 calc R U P B 2
H23E H 0.371476 0.689975 0.417719 0.117 Uiso 0.494(5) 1 calc R U P B 2
H23F H 0.332573 0.754578 0.422023 0.117 Uiso 0.494(5) 1 calc R U P B 2
C24A C 0.4790(17) 0.713(2) 0.4702(12) 0.085(8) Uani 0.494(5) 1 d D U P B 2
H24D H 0.508255 0.731707 0.448235 0.127 Uiso 0.494(5) 1 calc R U P B 2
H24E H 0.499972 0.718300 0.498564 0.127 Uiso 0.494(5) 1 calc R U P B 2
H24F H 0.474266 0.668627 0.464148 0.127 Uiso 0.494(5) 1 calc R U P B 2
O9A O 0.3809(5) 0.5653(5) 0.3960(3) 0.060(2) Uani 0.494(5) 1 d D U P B 2
O10A O 0.4866(6) 0.5381(8) 0.3787(5) 0.075(3) Uani 0.494(5) 1 d D U P B 2
C25A C 0.4369(7) 0.5718(8) 0.3776(5) 0.074(3) Uani 0.494(5) 1 d D U P B 2
C26A C 0.4420(9) 0.6250(9) 0.3449(5) 0.088(4) Uani 0.494(5) 1 d D U P B 2
H26C H 0.429293 0.663775 0.359602 0.106 Uiso 0.494(5) 1 calc R U P B 2
H26D H 0.490567 0.628872 0.335574 0.106 Uiso 0.494(5) 1 calc R U P B 2
C27A C 0.3971(11) 0.6179(9) 0.3053(6) 0.083(4) Uani 0.494(5) 1 d D U P B 2
C28A C 0.4120(13) 0.6695(10) 0.2740(6) 0.101(6) Uani 0.494(5) 1 d D U P B 2
H28D H 0.399731 0.708946 0.287193 0.151 Uiso 0.494(5) 1 calc R U P B 2
H28E H 0.461082 0.669458 0.266752 0.151 Uiso 0.494(5) 1 calc R U P B 2
H28F H 0.384774 0.663513 0.247797 0.151 Uiso 0.494(5) 1 calc R U P B 2
C29A C 0.3215(9) 0.6302(10) 0.3197(6) 0.079(4) Uani 0.494(5) 1 d D U P B 2
H29D H 0.318197 0.671364 0.332336 0.118 Uiso 0.494(5) 1 calc R U P B 2
H29E H 0.290884 0.627495 0.294699 0.118 Uiso 0.494(5) 1 calc R U P B 2
H29F H 0.307842 0.599405 0.341067 0.118 Uiso 0.494(5) 1 calc R U P B 2
C30A C 0.4160(17) 0.5578(9) 0.2848(6) 0.125(7) Uani 0.494(5) 1 d D U P B 2
H30D H 0.406515 0.524097 0.304861 0.187 Uiso 0.494(5) 1 calc R U P B 2
H30E H 0.388818 0.551970 0.258537 0.187 Uiso 0.494(5) 1 calc R U P B 2
H30F H 0.465126 0.557915 0.277491 0.187 Uiso 0.494(5) 1 calc R U P B 2
O11A O 0.3424(9) 0.4471(7) 0.4388(4) 0.059(3) Uani 0.494(5) 1 d D U P B 2
O12A O 0.4450(9) 0.4111(7) 0.4229(7) 0.076(4) Uani 0.494(5) 1 d D U P B 2
C31A C 0.3840(10) 0.4016(7) 0.4346(9) 0.069(4) Uani 0.494(5) 1 d D U P B 2
C32A C 0.3545(10) 0.3375(6) 0.4390(7) 0.087(4) Uani 0.494(5) 1 d D U P B 2
H32C H 0.309150 0.336894 0.424476 0.105 Uiso 0.494(5) 1 calc R U P B 2
H32D H 0.346278 0.329634 0.469901 0.105 Uiso 0.494(5) 1 calc R U P B 2
C33A C 0.3970(11) 0.2847(7) 0.4213(6) 0.094(4) Uani 0.494(5) 1 d D U P B 2
C34A C 0.3561(19) 0.2255(10) 0.4238(9) 0.133(8) Uani 0.494(5) 1 d D U P B 2
H34D H 0.313137 0.230124 0.407589 0.199 Uiso 0.494(5) 1 calc R U P B 2
H34E H 0.383169 0.191763 0.411570 0.199 Uiso 0.494(5) 1 calc R U P B 2
H34F H 0.345392 0.216345 0.453947 0.199 Uiso 0.494(5) 1 calc R U P B 2
C35A C 0.4081(17) 0.2981(10) 0.3732(6) 0.125(7) Uani 0.494(5) 1 d D U P B 2
H35D H 0.434598 0.336263 0.370043 0.187 Uiso 0.494(5) 1 calc R U P B 2
H35E H 0.433519 0.264055 0.360043 0.187 Uiso 0.494(5) 1 calc R U P B 2
H35F H 0.363419 0.302711 0.359012 0.187 Uiso 0.494(5) 1 calc R U P B 2
C36A C 0.4625(14) 0.2747(19) 0.4469(12) 0.123(9) Uani 0.494(5) 1 d D U P B 2
H36D H 0.490525 0.312213 0.446002 0.184 Uiso 0.494(5) 1 calc R U P B 2
H36E H 0.450779 0.265094 0.476774 0.184 Uiso 0.494(5) 1 calc R U P B 2
H36F H 0.488556 0.240513 0.434397 0.184 Uiso 0.494(5) 1 calc R U P B 2
O13A O 0.5712(10) 0.4388(8) 0.3862(7) 0.070(4) Uani 0.494(5) 1 d D U P B 2
O14A O 0.6577(12) 0.3916(8) 0.4187(5) 0.046(3) Uani 0.494(5) 1 d D U P B 2
C37A C 0.6244(15) 0.4065(14) 0.3868(6) 0.055(3) Uani 0.494(5) 1 d D U P B 2
C38A C 0.6506(11) 0.3817(13) 0.3437(5) 0.070(4) Uani 0.494(5) 1 d D U P B 2
H38C H 0.690178 0.407367 0.334690 0.084 Uiso 0.494(5) 1 calc R U P B 2
H38D H 0.668248 0.339562 0.348527 0.084 Uiso 0.494(5) 1 calc R U P B 2
C39A C 0.6004(9) 0.3792(9) 0.3067(6) 0.072(4) Uani 0.494(5) 1 d D U P B 2
C40A C 0.5897(14) 0.4443(9) 0.2899(6) 0.097(5) Uani 0.494(5) 1 d D U P B 2
H40D H 0.634436 0.462553 0.282757 0.146 Uiso 0.494(5) 1 calc R U P B 2
H40E H 0.560833 0.443075 0.264066 0.146 Uiso 0.494(5) 1 calc R U P B 2
H40F H 0.567069 0.469206 0.312012 0.146 Uiso 0.494(5) 1 calc R U P B 2
C41A C 0.5303(10) 0.3539(12) 0.3170(7) 0.100(6) Uani 0.494(5) 1 d D U P B 2
H41D H 0.501741 0.354200 0.290992 0.150 Uiso 0.494(5) 1 calc R U P B 2
H41E H 0.534835 0.311553 0.327488 0.150 Uiso 0.494(5) 1 calc R U P B 2
H41F H 0.508542 0.379287 0.339180 0.150 Uiso 0.494(5) 1 calc R U P B 2
C42A C 0.6340(15) 0.3408(14) 0.2708(9) 0.097(7) Uani 0.494(5) 1 d D U P B 2
H42D H 0.679640 0.357596 0.264228 0.145 Uiso 0.494(5) 1 calc R U P B 2
H42E H 0.638599 0.298071 0.280343 0.145 Uiso 0.494(5) 1 calc R U P B 2
H42F H 0.605167 0.342387 0.244956 0.145 Uiso 0.494(5) 1 calc R U P B 2
O15A O 0.5730(9) 0.5488(8) 0.4350(5) 0.054(3) Uani 0.494(5) 1 d D U P B 2
O16A O 0.6713(12) 0.5114(9) 0.4627(6) 0.043(3) Uani 0.494(5) 1 d D U P B 2
C43A C 0.6322(12) 0.5552(9) 0.4528(12) 0.051(4) Uani 0.494(5) 1 d D U P B 2
C44A C 0.6577(13) 0.6207(10) 0.4578(8) 0.063(4) Uani 0.494(5) 1 d D U P B 2
H44C H 0.618742 0.646781 0.467212 0.075 Uiso 0.494(5) 1 calc R U P B 2
H44D H 0.692766 0.621565 0.480953 0.075 Uiso 0.494(5) 1 calc R U P B 2
C45A C 0.6887(13) 0.6486(11) 0.4177(8) 0.059(4) Uani 0.494(5) 1 d D U P B 2
C46A C 0.6325(15) 0.6561(17) 0.3829(9) 0.060(5) Uani 0.494(5) 1 d D U P B 2
H46D H 0.652814 0.674217 0.357001 0.091 Uiso 0.494(5) 1 calc R U P B 2
H46E H 0.612998 0.615742 0.375944 0.091 Uiso 0.494(5) 1 calc R U P B 2
H46F H 0.595995 0.683127 0.393738 0.091 Uiso 0.494(5) 1 calc R U P B 2
C47A C 0.7134(17) 0.7145(11) 0.4275(10) 0.074(6) Uani 0.494(5) 1 d D U P B 2
H47D H 0.733442 0.732542 0.401441 0.111 Uiso 0.494(5) 1 calc R U P B 2
H47E H 0.674184 0.739532 0.436855 0.111 Uiso 0.494(5) 1 calc R U P B 2
H47F H 0.748156 0.713402 0.450269 0.111 Uiso 0.494(5) 1 calc R U P B 2
C48A C 0.7460(15) 0.6100(13) 0.3981(10) 0.095(8) Uani 0.494(5) 1 d D U P B 2
H48D H 0.763783 0.630552 0.372322 0.142 Uiso 0.494(5) 1 calc R U P B 2
H48E H 0.783303 0.605013 0.419016 0.142 Uiso 0.494(5) 1 calc R U P B 2
H48F H 0.727861 0.569436 0.390200 0.142 Uiso 0.494(5) 1 calc R U P B 2
O17A O 0.7475(11) 0.4219(11) 0.4867(7) 0.050(3) Uani 0.494(5) 1 d D U P B 2
O18A O 0.7742(12) 0.4127(12) 0.5567(6) 0.045(3) Uani 0.494(5) 1 d D U P B 2
C49A C 0.7887(11) 0.4138(17) 0.5178(7) 0.046(3) Uani 0.494(5) 1 d D U P B 2
C50A C 0.8652(11) 0.4188(11) 0.5072(9) 0.055(4) Uani 0.494(5) 1 d D U P B 2
H50C H 0.890760 0.386877 0.523327 0.066 Uiso 0.494(5) 1 calc R U P B 2
H50D H 0.872096 0.411171 0.476148 0.066 Uiso 0.494(5) 1 calc R U P B 2
C51A C 0.8937(12) 0.4811(10) 0.5185(8) 0.072(5) Uani 0.494(5) 1 d D U P B 2
C52A C 0.8473(19) 0.5288(16) 0.4966(12) 0.118(9) Uani 0.494(5) 1 d D U P B 2
H52D H 0.846058 0.520963 0.465616 0.178 Uiso 0.494(5) 1 calc R U P B 2
H52E H 0.800627 0.525887 0.508403 0.178 Uiso 0.494(5) 1 calc R U P B 2
H52F H 0.865611 0.570174 0.501885 0.178 Uiso 0.494(5) 1 calc R U P B 2
C53A C 0.9667(15) 0.4865(17) 0.4998(14) 0.092(8) Uani 0.494(5) 1 d D U P B 2
H53D H 0.964873 0.481189 0.468529 0.138 Uiso 0.494(5) 1 calc R U P B 2
H53E H 0.985674 0.527091 0.506602 0.138 Uiso 0.494(5) 1 calc R U P B 2
H53F H 0.996086 0.454527 0.512351 0.138 Uiso 0.494(5) 1 calc R U P B 2
C54A C 0.8988(17) 0.4895(15) 0.5663(8) 0.112(8) Uani 0.494(5) 1 d D U P B 2
H54D H 0.917484 0.530379 0.572653 0.169 Uiso 0.494(5) 1 calc R U P B 2
H54E H 0.852994 0.485529 0.579198 0.169 Uiso 0.494(5) 1 calc R U P B 2
H54F H 0.929389 0.457987 0.578324 0.169 Uiso 0.494(5) 1 calc R U P B 2
O19A O 0.6358(12) 0.3363(9) 0.4933(6) 0.042(3) Uani 0.494(5) 1 d D U P B 2
O20A O 0.6575(11) 0.3315(9) 0.5653(6) 0.045(3) Uani 0.494(5) 1 d D U P B 2
C55A C 0.640(2) 0.3098(12) 0.5291(7) 0.048(3) Uani 0.494(5) 1 d D U P B 2
C56A C 0.6204(8) 0.2423(7) 0.5298(5) 0.054(3) Uani 0.494(5) 1 d D U P B 2
H56C H 0.662814 0.217047 0.531077 0.065 Uiso 0.494(5) 1 calc R U P B 2
H56D H 0.596377 0.232141 0.502620 0.065 Uiso 0.494(5) 1 calc R U P B 2
C57A C 0.5730(8) 0.2246(6) 0.5684(4) 0.064(3) Uani 0.494(5) 1 d D U P B 2
C58A C 0.5379(16) 0.1641(10) 0.5553(10) 0.107(8) Uani 0.494(5) 1 d D U P B 2
H58D H 0.573131 0.132792 0.549591 0.161 Uiso 0.494(5) 1 calc R U P B 2
H58E H 0.507920 0.150019 0.578643 0.161 Uiso 0.494(5) 1 calc R U P B 2
H58F H 0.510455 0.170740 0.529294 0.161 Uiso 0.494(5) 1 calc R U P B 2
C59A C 0.6218(11) 0.2118(9) 0.6076(5) 0.085(5) Uani 0.494(5) 1 d D U P B 2
H59D H 0.656136 0.180857 0.599443 0.128 Uiso 0.494(5) 1 calc R U P B 2
H59E H 0.645239 0.249989 0.615771 0.128 Uiso 0.494(5) 1 calc R U P B 2
H59F H 0.594681 0.196633 0.631894 0.128 Uiso 0.494(5) 1 calc R U P B 2
C60A C 0.5186(7) 0.2709(7) 0.5768(5) 0.074(4) Uani 0.494(5) 1 d D U P B 2
H60D H 0.539973 0.309934 0.585261 0.112 Uiso 0.494(5) 1 calc R U P B 2
H60E H 0.491204 0.277088 0.550722 0.112 Uiso 0.494(5) 1 calc R U P B 2
H60F H 0.488670 0.256368 0.600071 0.112 Uiso 0.494(5) 1 calc R U P B 2
O21A O 0.7383(12) 0.3697(10) 0.6355(6) 0.045(3) Uani 0.494(5) 1 d D U P B 2
O22A O 0.6692(10) 0.3658(9) 0.6928(7) 0.042(3) Uani 0.494(5) 1 d D U P B 2
C61A C 0.7226(11) 0.3509(12) 0.6732(6) 0.043(3) Uani 0.494(5) 1 d D U P B 2
C62A C 0.7767(10) 0.3132(9) 0.6965(6) 0.056(4) Uani 0.494(5) 1 d D U P B 2
H62C H 0.801828 0.288083 0.675056 0.068 Uiso 0.494(5) 1 calc R U P B 2
H62D H 0.753208 0.284635 0.716412 0.068 Uiso 0.494(5) 1 calc R U P B 2
C63A C 0.8288(8) 0.3510(8) 0.7219(5) 0.067(4) Uani 0.494(5) 1 d D U P B 2
C64A C 0.8713(10) 0.3910(10) 0.6915(6) 0.080(5) Uani 0.494(5) 1 d D U P B 2
H64D H 0.904578 0.415073 0.708143 0.119 Uiso 0.494(5) 1 calc R U P B 2
H64E H 0.895894 0.364721 0.671000 0.119 Uiso 0.494(5) 1 calc R U P B 2
H64F H 0.840689 0.418944 0.675765 0.119 Uiso 0.494(5) 1 calc R U P B 2
C65A C 0.8748(11) 0.3047(12) 0.7461(7) 0.096(6) Uani 0.494(5) 1 d D U P B 2
H65D H 0.909229 0.327082 0.763003 0.144 Uiso 0.494(5) 1 calc R U P B 2
H65E H 0.846279 0.279710 0.765404 0.144 Uiso 0.494(5) 1 calc R U P B 2
H65F H 0.898039 0.277848 0.725392 0.144 Uiso 0.494(5) 1 calc R U P B 2
C66A C 0.7910(10) 0.3917(10) 0.7543(5) 0.073(4) Uani 0.494(5) 1 d D U P B 2
H66D H 0.824631 0.415954 0.770640 0.109 Uiso 0.494(5) 1 calc R U P B 2
H66E H 0.759715 0.419498 0.739051 0.109 Uiso 0.494(5) 1 calc R U P B 2
H66F H 0.764553 0.365824 0.774137 0.109 Uiso 0.494(5) 1 calc R U P B 2
O23A O 0.7137(10) 0.4912(9) 0.6120(7) 0.039(3) Uani 0.494(5) 1 d D U P B 2
O24A O 0.6693(10) 0.4938(8) 0.6790(7) 0.042(3) Uani 0.494(5) 1 d D U P B 2
C67A C 0.7082(12) 0.5139(10) 0.6496(7) 0.040(4) Uani 0.494(5) 1 d D U P B 2
C68A C 0.7519(13) 0.5713(9) 0.6576(10) 0.048(4) Uani 0.494(5) 1 d D U P B 2
H68C H 0.758913 0.575910 0.688957 0.057 Uiso 0.494(5) 1 calc R U P B 2
H68D H 0.797732 0.564963 0.644350 0.057 Uiso 0.494(5) 1 calc R U P B 2
C69A C 0.7218(14) 0.6309(10) 0.6402(8) 0.048(4) Uani 0.494(5) 1 d D U P B 2
C70A C 0.6489(15) 0.6402(15) 0.6564(9) 0.054(5) Uani 0.494(5) 1 d D U P B 2
H70D H 0.630456 0.678771 0.644922 0.081 Uiso 0.494(5) 1 calc R U P B 2
H70E H 0.620026 0.605803 0.646969 0.081 Uiso 0.494(5) 1 calc R U P B 2
H70F H 0.649137 0.641971 0.687933 0.081 Uiso 0.494(5) 1 calc R U P B 2
C71A C 0.767(2) 0.6840(12) 0.6575(14) 0.060(6) Uani 0.494(5) 1 d D U P B 2
H71D H 0.814572 0.678677 0.647275 0.090 Uiso 0.494(5) 1 calc R U P B 2
H71E H 0.749146 0.723422 0.647150 0.090 Uiso 0.494(5) 1 calc R U P B 2
H71F H 0.766684 0.683574 0.689006 0.090 Uiso 0.494(5) 1 calc R U P B 2
C72A C 0.7212(19) 0.6310(16) 0.5910(8) 0.060(6) Uani 0.494(5) 1 d D U P B 2
H72D H 0.768178 0.625042 0.580239 0.091 Uiso 0.494(5) 1 calc R U P B 2
H72E H 0.691745 0.597559 0.580595 0.091 Uiso 0.494(5) 1 calc R U P B 2
H72F H 0.703326 0.670447 0.580587 0.091 Uiso 0.494(5) 1 calc R U P B 2
O25A O 0.5975(9) 0.4406(9) 0.7447(6) 0.046(3) Uani 0.494(5) 1 d D U P B 2
O26A O 0.5097(7) 0.5017(7) 0.7598(4) 0.064(3) Uani 0.494(5) 1 d D U P B 2
C73A C 0.5633(7) 0.4737(7) 0.7698(4) 0.047(3) Uani 0.494(5) 1 d D U P B 2
C74A C 0.5915(8) 0.4843(6) 0.8146(3) 0.055(3) Uani 0.494(5) 1 d D U P B 2
H74C H 0.628722 0.454227 0.820129 0.066 Uiso 0.494(5) 1 calc R U P B 2
H74D H 0.554421 0.476544 0.835777 0.066 Uiso 0.494(5) 1 calc R U P B 2
C75A C 0.6197(7) 0.5490(5) 0.8218(3) 0.056(2) Uani 0.494(5) 1 d D U P B 2
C76A C 0.6546(13) 0.5529(9) 0.8658(5) 0.080(5) Uani 0.494(5) 1 d D U P B 2
H76D H 0.621138 0.542921 0.888288 0.120 Uiso 0.494(5) 1 calc R U P B 2
H76E H 0.692909 0.523628 0.866918 0.120 Uiso 0.494(5) 1 calc R U P B 2
H76F H 0.672106 0.594699 0.870268 0.120 Uiso 0.494(5) 1 calc R U P B 2
C77A C 0.5608(11) 0.5971(9) 0.8198(9) 0.073(5) Uani 0.494(5) 1 d D U P B 2
H77D H 0.525894 0.587099 0.841501 0.110 Uiso 0.494(5) 1 calc R U P B 2
H77E H 0.579472 0.638172 0.825572 0.110 Uiso 0.494(5) 1 calc R U P B 2
H77F H 0.539705 0.596476 0.791200 0.110 Uiso 0.494(5) 1 calc R U P B 2
C78A C 0.6730(6) 0.5647(5) 0.7884(3) 0.045(2) Uani 0.494(5) 1 d D U P B 2
H78D H 0.690385 0.606344 0.793586 0.067 Uiso 0.494(5) 1 calc R U P B 2
H78E H 0.711122 0.535262 0.790192 0.067 Uiso 0.494(5) 1 calc R U P B 2
H78F H 0.652200 0.562636 0.759739 0.067 Uiso 0.494(5) 1 calc R U P B 2
O27A O 0.5286(9) 0.3612(12) 0.6839(9) 0.044(4) Uani 0.494(5) 1 d D U P B 2
O28A O 0.4398(9) 0.4100(9) 0.7128(6) 0.059(3) Uani 0.494(5) 1 d D U P B 2
C79A C 0.4702(11) 0.3620(10) 0.7012(10) 0.044(4) Uani 0.494(5) 1 d D U P B 2
C80A C 0.4342(14) 0.3005(11) 0.7037(11) 0.055(5) Uani 0.494(5) 1 d D U P B 2
H80C H 0.464912 0.271924 0.719377 0.066 Uiso 0.494(5) 1 calc R U P B 2
H80D H 0.429848 0.284526 0.673960 0.066 Uiso 0.494(5) 1 calc R U P B 2
C81A C 0.3630(13) 0.2969(13) 0.7246(8) 0.062(5) Uani 0.494(5) 1 d D U P B 2
C82A C 0.340(2) 0.2292(14) 0.7224(11) 0.083(8) Uani 0.494(5) 1 d D U P B 2
H82D H 0.372605 0.203626 0.738590 0.125 Uiso 0.494(5) 1 calc R U P B 2
H82E H 0.294009 0.225101 0.734986 0.125 Uiso 0.494(5) 1 calc R U P B 2
H82F H 0.338997 0.215735 0.692379 0.125 Uiso 0.494(5) 1 calc R U P B 2
C83A C 0.3660(16) 0.3164(15) 0.7715(8) 0.066(6) Uani 0.494(5) 1 d D U P B 2
H83D H 0.399240 0.290618 0.786826 0.100 Uiso 0.494(5) 1 calc R U P B 2
H83E H 0.380187 0.359565 0.773270 0.100 Uiso 0.494(5) 1 calc R U P B 2
H83F H 0.320348 0.311584 0.784513 0.100 Uiso 0.494(5) 1 calc R U P B 2
C84A C 0.3121(18) 0.3355(18) 0.6995(10) 0.090(8) Uani 0.494(5) 1 d D U P B 2
H84D H 0.311294 0.321888 0.669460 0.136 Uiso 0.494(5) 1 calc R U P B 2
H84E H 0.266037 0.330876 0.711996 0.136 Uiso 0.494(5) 1 calc R U P B 2
H84F H 0.325877 0.378856 0.700753 0.136 Uiso 0.494(5) 1 calc R U P B 2
O29A O 0.3737(8) 0.5059(9) 0.7464(5) 0.072(3) Uani 0.494(5) 1 d D U P B 2
O30A O 0.2787(8) 0.5221(8) 0.7097(4) 0.072(3) Uani 0.494(5) 1 d D U P B 2
C85A C 0.3099(8) 0.5153(9) 0.7434(5) 0.060(3) Uani 0.494(5) 1 d D U P B 2
C86A C 0.2705(10) 0.5096(8) 0.7850(5) 0.075(4) Uani 0.494(5) 1 d D U P B 2
H86C H 0.220561 0.510974 0.778738 0.090 Uiso 0.494(5) 1 calc R U P B 2
H86D H 0.280878 0.469310 0.798265 0.090 Uiso 0.494(5) 1 calc R U P B 2
C87A C 0.2881(8) 0.5599(7) 0.8162(5) 0.075(4) Uani 0.494(5) 1 d D U P B 2
C88A C 0.2834(12) 0.6232(7) 0.7975(7) 0.092(5) Uani 0.494(5) 1 d D U P B 2
H88D H 0.295504 0.653589 0.819590 0.138 Uiso 0.494(5) 1 calc R U P B 2
H88E H 0.315308 0.626857 0.773270 0.138 Uiso 0.494(5) 1 calc R U P B 2
H88F H 0.236283 0.630761 0.787571 0.138 Uiso 0.494(5) 1 calc R U P B 2
C89A C 0.2385(13) 0.5535(12) 0.8547(7) 0.096(6) Uani 0.494(5) 1 d D U P B 2
H89D H 0.242025 0.511854 0.866644 0.144 Uiso 0.494(5) 1 calc R U P B 2
H89E H 0.250714 0.583579 0.876893 0.144 Uiso 0.494(5) 1 calc R U P B 2
H89F H 0.191142 0.560861 0.845090 0.144 Uiso 0.494(5) 1 calc R U P B 2
C90A C 0.3609(8) 0.5512(9) 0.8325(6) 0.087(4) Uani 0.494(5) 1 d D U P B 2
H90D H 0.365631 0.510026 0.844968 0.131 Uiso 0.494(5) 1 calc R U P B 2
H90E H 0.393408 0.555852 0.808626 0.131 Uiso 0.494(5) 1 calc R U P B 2
H90F H 0.370906 0.582197 0.854572 0.131 Uiso 0.494(5) 1 calc R U P B 2
O31A O 0.4588(9) 0.5879(10) 0.7005(9) 0.065(3) Uani 0.494(5) 1 d D U P B 2
O32A O 0.3603(10) 0.6156(8) 0.6703(6) 0.067(4) Uani 0.494(5) 1 d D U P B 2
C91A C 0.4165(13) 0.6277(10) 0.6878(11) 0.061(4) Uani 0.494(5) 1 d D U P B 2
C92A C 0.4329(14) 0.6930(10) 0.7013(12) 0.060(4) Uani 0.494(5) 1 d D U P B 2
H92C H 0.426635 0.696067 0.732821 0.072 Uiso 0.494(5) 1 calc R U P B 2
H92D H 0.482180 0.700831 0.695195 0.072 Uiso 0.494(5) 1 calc R U P B 2
C93A C 0.3910(13) 0.7435(11) 0.6803(9) 0.058(4) Uani 0.494(5) 1 d D U P B 2
C94A C 0.4180(16) 0.8053(12) 0.6952(13) 0.068(7) Uani 0.494(5) 1 d D U P B 2
H94D H 0.391146 0.838225 0.681731 0.103 Uiso 0.494(5) 1 calc R U P B 2
H94E H 0.413868 0.808224 0.726526 0.103 Uiso 0.494(5) 1 calc R U P B 2
H94F H 0.466495 0.809392 0.686944 0.103 Uiso 0.494(5) 1 calc R U P B 2
C95A C 0.3147(11) 0.7385(14) 0.6926(7) 0.048(4) Uani 0.494(5) 1 d D U P B 2
H95D H 0.296649 0.698694 0.683120 0.073 Uiso 0.494(5) 1 calc R U P B 2
H95E H 0.309919 0.742064 0.723864 0.073 Uiso 0.494(5) 1 calc R U P B 2
H95F H 0.288850 0.771701 0.678638 0.073 Uiso 0.494(5) 1 calc R U P B 2
C96A C 0.403(2) 0.741(2) 0.6314(9) 0.082(8) Uani 0.494(5) 1 d D U P B 2
H96D H 0.385680 0.701185 0.620402 0.124 Uiso 0.494(5) 1 calc R U P B 2
H96E H 0.377374 0.774315 0.617550 0.124 Uiso 0.494(5) 1 calc R U P B 2
H96F H 0.451762 0.744615 0.625200 0.124 Uiso 0.494(5) 1 calc R U P B 2
O33 O 0.4017(6) 0.3891(5) 0.6029(4) 0.088(3) Uani 0.573(4) 1 d . U P C 1
H33A H 0.443223 0.396003 0.612280 0.132 Uiso 0.573(4) 1 d R U P C 1
H33B H 0.396203 0.349603 0.605780 0.132 Uiso 0.573(4) 1 d R U P C 1
C100 C 0.3122(9) 0.2377(6) 0.5854(6) 0.134(5) Uani 1 1 d D U . . .
N101 N 0.3477(10) 0.2665(9) 0.6056(7) 0.206(8) Uani 1 1 d . U . . .
C102 C 0.2612(11) 0.2087(11) 0.5665(8) 0.219(11) Uani 1 1 d D U . . .
H10G H 0.266263 0.212127 0.535248 0.329 Uiso 1 1 calc R U . . .
H10H H 0.217392 0.227158 0.575320 0.329 Uiso 1 1 calc R U . . .
H10I H 0.261990 0.165261 0.574840 0.329 Uiso 1 1 calc R U . . .
O34 O 0.3730(15) 0.4004(14) 0.5519(11) 0.100(8) Uani 0.246(4) 1 d . U P D 2
H34G H 0.397107 0.411075 0.574286 0.151 Uiso 0.246(4) 1 d R U P D 2
H34H H 0.358407 0.363555 0.557896 0.151 Uiso 0.246(4) 1 d R U P D 2
O35 O 0.4796(18) 0.3650(15) 0.5842(11) 0.080(7) Uani 0.181(4) 1 d . U P E 3
H35G H 0.514137 0.379569 0.598826 0.119 Uiso 0.181(4) 1 d R U P E 3
H35H H 0.488297 0.325929 0.581776 0.119 Uiso 0.181(4) 1 d R U P E 3
N1A N 0.4595(19) 0.4849(18) 0.5596(14) 0.103(9) Uani 0.249(15) 1 d D U P A 2
H1AA H 0.475061 0.447594 0.568701 0.124 Uiso 0.249(15) 1 calc R U P A 2
H1AB H 0.418074 0.492966 0.571962 0.124 Uiso 0.249(15) 1 calc R U P A 2
H1AC H 0.454692 0.484294 0.530451 0.124 Uiso 0.249(15) 1 calc R U P A 2
C97A C 0.509(2) 0.5330(17) 0.5718(17) 0.079(7) Uani 0.249(15) 1 d D U P A 2
H97C H 0.515036 0.531748 0.603378 0.095 Uiso 0.249(15) 1 calc R U P A 2
H97D H 0.554337 0.522440 0.558825 0.095 Uiso 0.249(15) 1 calc R U P A 2
C98A C 0.4922(19) 0.5956(17) 0.5595(12) 0.086(6) Uani 0.249(15) 1 d D U P A 2
H98C H 0.493969 0.598500 0.527748 0.104 Uiso 0.249(15) 1 calc R U P A 2
H98D H 0.444158 0.603946 0.568363 0.104 Uiso 0.249(15) 1 calc R U P A 2
C99A C 0.535(4) 0.643(2) 0.577(3) 0.100(12) Uani 0.249(15) 1 d D U P A 2
H99D H 0.519572 0.683325 0.566837 0.149 Uiso 0.249(15) 1 calc R U P A 2
H99E H 0.533123 0.641910 0.608527 0.149 Uiso 0.249(15) 1 calc R U P A 2
H99F H 0.583083 0.636448 0.567789 0.149 Uiso 0.249(15) 1 calc R U P A 2
O36 O 0.7167(16) 0.0983(14) 0.5134(10) 0.106(14) Uani 0.24(2) 1 d . . P . .
H36G H 0.724401 0.063182 0.525966 0.160 Uiso 0.24(2) 1 d R U P . .
H36H H 0.697351 0.088482 0.489116 0.160 Uiso 0.24(2) 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C97 N1 H1A 109.5 . . ?
C97 N1 H1B 109.5 . . ?
C97 N1 H1C 109.5 . . ?
N1 C97 H97A 108.5 . . ?
N1 C97 H97B 108.5 . . ?
N1 C97 C98 115.3(10) . . ?
H97A C97 H97B 107.5 . . ?
C98 C97 H97A 108.5 . . ?
C98 C97 H97B 108.5 . . ?
C97 C98 H98A 108.8 . . ?
C97 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
C99 C98 C97 113.9(15) . . ?
C99 C98 H98A 108.8 . . ?
C99 C98 H98B 108.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
F1 Cr1 F8 89.3(6) . . ?
F1 Cr1 O1 93.8(6) . . ?
F1 Cr1 O30 179.8(8) . . ?
F1 Cr1 O32 89.7(6) . . ?
F8 Cr1 O1 176.3(7) . . ?
F8 Cr1 O30 90.7(5) . . ?
O3 Cr1 F1 93.5(7) . . ?
O3 Cr1 F8 90.8(8) . . ?
O3 Cr1 O1 91.0(9) . . ?
O3 Cr1 O30 86.3(7) . . ?
O3 Cr1 O32 176.7(7) . . ?
O30 Cr1 O1 86.2(5) . . ?
O32 Cr1 F8 89.8(7) . . ?
O32 Cr1 O1 88.2(8) . . ?
O32 Cr1 O30 90.5(6) . . ?
F1 Cr2 O2 90.3(7) . . ?
F1 Cr2 O4 91.5(7) . . ?
F1 Cr2 O5 176.0(8) . . ?
F1 Cr2 O7 86.1(6) . . ?
F2 Cr2 F1 87.8(7) . . ?
F2 Cr2 O2 176.4(8) . . ?
F2 Cr2 O4 90.6(7) . . ?
F2 Cr2 O5 94.7(7) . . ?
F2 Cr2 O7 90.1(6) . . ?
O2 Cr2 O7 86.6(7) . . ?
O4 Cr2 O2 92.6(7) . . ?
O4 Cr2 O5 91.6(7) . . ?
O4 Cr2 O7 177.4(6) . . ?
O5 Cr2 O2 87.1(7) . . ?
O5 Cr2 O7 90.7(6) . . ?
F2 Cr3 F3 89.9(6) . . ?
F2 Cr3 O6 88.6(6) . . ?
F2 Cr3 O8 90.0(6) . . ?
F2 Cr3 O9 173.8(5) . . ?
F2 Cr3 O11 90.1(6) . . ?
F3 Cr3 O6 175.7(8) . . ?
F3 Cr3 O8 83.8(8) . . ?
F3 Cr3 O9 95.7(5) . . ?
F3 Cr3 O11 87.1(8) . . ?
O6 Cr3 O9 85.6(5) . . ?
O6 Cr3 O11 88.9(6) . . ?
O8 Cr3 O6 100.2(7) . . ?
O8 Cr3 O9 93.2(5) . . ?
O8 Cr3 O11 170.9(7) . . ?
O11 Cr3 O9 87.6(5) . . ?
F3 Cr4 F4 90.0(11) . . ?
F3 Cr4 O10 96.8(7) . . ?
F3 Cr4 O13 173.4(8) . . ?
F3 Cr4 O15 86.7(7) . . ?
F4 Cr4 O13 90.9(11) . . ?
F4 Cr4 O15 88.1(11) . . ?
O10 Cr4 F4 173.2(11) . . ?
O10 Cr4 O13 82.3(7) . . ?
O10 Cr4 O15 92.2(7) . . ?
O12 Cr4 F3 97.6(8) . . ?
O12 Cr4 F4 95.7(11) . . ?
O12 Cr4 O10 83.4(7) . . ?
O12 Cr4 O13 88.8(7) . . ?
O12 Cr4 O15 174.3(6) . . ?
O15 Cr4 O13 86.9(6) . . ?
F4 Cr5 F5 89.3(11) . . ?
F4 Cr5 O14 94.1(12) . . ?
F4 Cr5 O16 94.5(13) . . ?
F4 Cr5 O17 172.9(14) . . ?
F4 Cr5 O19 85.3(13) . . ?
F5 Cr5 O14 176.6(11) . . ?
F5 Cr5 O16 87.2(9) . . ?
F5 Cr5 O17 96.0(10) . . ?
F5 Cr5 O19 89.7(9) . . ?
O14 Cr5 O17 80.6(9) . . ?
O14 Cr5 O19 91.0(9) . . ?
O16 Cr5 O14 92.1(9) . . ?
O16 Cr5 O17 90.4(10) . . ?
O16 Cr5 O19 176.9(9) . . ?
O19 Cr5 O17 90.0(9) . . ?
F6 Cr6 F5 81.5(10) . . ?
F6 Cr6 O18 179.2(11) . . ?
F6 Cr6 O23 92.9(9) . . ?
O18 Cr6 F5 98.1(10) . . ?
O18 Cr6 O23 86.4(9) . . ?
O20 Cr6 F5 96.3(11) . . ?
O20 Cr6 F6 89.1(9) . . ?
O20 Cr6 O18 91.6(9) . . ?
O20 Cr6 O21 85.2(10) . . ?
O20 Cr6 O23 175.6(11) . . ?
O21 Cr6 F5 174.4(10) . . ?
O21 Cr6 F6 93.1(9) . . ?
O21 Cr6 O18 87.3(9) . . ?
O21 Cr6 O23 90.7(10) . . ?
O23 Cr6 F5 87.9(10) . . ?
F7 Cr7 F6 86.9(9) . . ?
F7 Cr7 O22 177.9(10) . . ?
F7 Cr7 O24 89.4(8) . . ?
O22 Cr7 F6 91.1(8) . . ?
O22 Cr7 O24 91.2(8) . . ?
O24 Cr7 F6 91.8(10) . . ?
O25 Cr7 F6 176.4(11) . . ?
O25 Cr7 F7 93.3(8) . . ?
O25 Cr7 O22 88.8(8) . . ?
O25 Cr7 O24 84.6(9) . . ?
O27 Cr7 F6 90.6(12) . . ?
O27 Cr7 F7 90.9(9) . . ?
O27 Cr7 O22 88.5(9) . . ?
O27 Cr7 O24 177.6(11) . . ?
O27 Cr7 O25 93.0(11) . . ?
F7 Cr8 F8 90.6(7) . . ?
F7 Cr8 O26 87.5(7) . . ?
F7 Cr8 O28 90.3(9) . . ?
F7 Cr8 O31 90.1(9) . . ?
F8 Cr8 O26 177.1(7) . . ?
F8 Cr8 O28 88.2(6) . . ?
F8 Cr8 O31 91.0(7) . . ?
O26 Cr8 O28 94.0(5) . . ?
O26 Cr8 O31 86.9(7) . . ?
O28 Cr8 O31 179.1(7) . . ?
O29 Cr8 F7 175.8(6) . . ?
O29 Cr8 F8 93.4(6) . . ?
O29 Cr8 O26 88.6(5) . . ?
O29 Cr8 O28 88.6(7) . . ?
O29 Cr8 O31 91.1(7) . . ?
Cr1 F1 Cr2 123.0(9) . . ?
Cr2 F2 Cr3 125.4(8) . . ?
Cr4 F3 Cr3 121.4(7) . . ?
Cr5 F4 Cr4 123.9(16) . . ?
Cr5 F5 Cr6 117.2(10) . . ?
Cr6 F6 Cr7 121.4(12) . . ?
Cr8 F7 Cr7 122.3(11) . . ?
Cr8 F8 Cr1 122.8(10) . . ?
C1 O1 Cr1 130.7(12) . . ?
C1 O2 Cr2 131.1(12) . . ?
O1 C1 C2 115.7(15) . . ?
O2 C1 O1 129.6(15) . . ?
O2 C1 C2 114.7(15) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.6(16) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 C4 115.8(16) . . ?
C2 C3 C5 110.8(16) . . ?
C2 C3 C6 106.3(17) . . ?
C4 C3 C5 107.0(17) . . ?
C6 C3 C4 107.7(16) . . ?
C6 C3 C5 109.2(18) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O3 Cr1 131.7(13) . . ?
C7 O4 Cr2 135.1(13) . . ?
O3 C7 C8 114.9(14) . . ?
O4 C7 O3 125.9(16) . . ?
O4 C7 C8 119.1(16) . . ?
C7 C8 H8A 107.5 . . ?
C7 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
C9 C8 C7 119.1(16) . . ?
C9 C8 H8A 107.5 . . ?
C9 C8 H8B 107.5 . . ?
C8 C9 C10 101.2(16) . . ?
C8 C9 C11 110.5(17) . . ?
C8 C9 C12 113.7(14) . . ?
C10 C9 C11 105.8(16) . . ?
C12 C9 C10 115.8(17) . . ?
C12 C9 C11 109.3(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 O5 Cr2 133.0(11) . . ?
C13 O6 Cr3 131.6(12) . . ?
O5 C13 O6 126.2(13) . . ?
O5 C13 C14 116.7(14) . . ?
O6 C13 C14 116.7(15) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 113.0(14) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 C17 107.4(13) . . ?
C14 C15 C18 107.9(15) . . ?
C16 C15 C14 112.3(15) . . ?
C16 C15 C17 109.4(14) . . ?
C16 C15 C18 114.0(17) . . ?
C18 C15 C17 105.5(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O7 Cr2 134.6(11) . . ?
C19 O8 Cr3 133.7(10) . . ?
O7 C19 O8 125.3(12) . . ?
O7 C19 C20 115.0(12) . . ?
O8 C19 C20 119.2(12) . . ?
C19 C20 H20A 107.6 . . ?
C19 C20 H20B 107.6 . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 C19 118.7(14) . . ?
C21 C20 H20A 107.6 . . ?
C21 C20 H20B 107.6 . . ?
C20 C21 C22 109.7(17) . . ?
C20 C21 C23 111.1(18) . . ?
C20 C21 C24 113.1(16) . . ?
C22 C21 C23 107.6(18) . . ?
C22 C21 C24 107.8(18) . . ?
C24 C21 C23 107.5(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O9 Cr3 135.1(8) . . ?
C25 O10 Cr4 134.6(11) . . ?
O9 C25 C26 127.4(13) . . ?
O10 C25 O9 121.1(12) . . ?
O10 C25 C26 111.2(14) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.9(14) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 C28 96.5(17) . . ?
C26 C27 C29 111.7(16) . . ?
C26 C27 C30 119.2(16) . . ?
C29 C27 C28 105.6(19) . . ?
C30 C27 C28 108.4(19) . . ?
C30 C27 C29 113.1(16) . . ?
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 O11 Cr3 125.3(11) . . ?
C31 O12 Cr4 131.5(14) . . ?
O11 C31 C32 114.8(15) . . ?
O12 C31 O11 128.1(17) . . ?
O12 C31 C32 115.2(14) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.5(12) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 C35 107.4(16) . . ?
C34 C33 C32 107.5(12) . . ?
C34 C33 C35 111.0(17) . . ?
C36 C33 C32 113.5(13) . . ?
C36 C33 C34 107.6(15) . . ?
C36 C33 C35 109.7(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O13 Cr4 131.6(15) . . ?
C37 O14 Cr5 133.5(17) . . ?
O13 C37 C38 123.1(16) . . ?
O14 C37 O13 122.2(17) . . ?
O14 C37 C38 114.6(16) . . ?
C37 C38 H38A 108.0 . . ?
C37 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 C37 117.4(17) . . ?
C39 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
C38 C39 C40 109.6(17) . . ?
C38 C39 C41 112.6(18) . . ?
C38 C39 C42 110.3(17) . . ?
C41 C39 C40 105.5(17) . . ?
C42 C39 C40 107.3(16) . . ?
C42 C39 C41 111.3(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O15 Cr4 132.3(13) . . ?
C43 O16 Cr5 137.1(17) . . ?
O15 C43 C44 120.2(15) . . ?
O16 C43 O15 123.4(18) . . ?
O16 C43 C44 115.9(17) . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C43 C44 C45 114.5(16) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 C46 109.4(17) . . ?
C47 C45 C44 105.9(15) . . ?
C47 C45 C46 108.7(18) . . ?
C48 C45 C44 109.8(14) . . ?
C48 C45 C46 110.3(18) . . ?
C48 C45 C47 112.7(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O17 Cr5 128.3(15) . . ?
C49 O18 Cr6 133.9(16) . . ?
O17 C49 C50 119.0(16) . . ?
O18 C49 O17 123.2(17) . . ?
O18 C49 C50 117.3(15) . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C49 C50 C51 114.7(15) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 C52 107.9(13) . . ?
C50 C51 C53 108.1(13) . . ?
C50 C51 C54 110.5(13) . . ?
C52 C51 C53 110.0(14) . . ?
C54 C51 C52 111.4(12) . . ?
C54 C51 C53 108.9(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O19 Cr5 135.6(15) . . ?
C55 O20 Cr6 131.2(18) . . ?
O19 C55 O20 123.9(18) . . ?
O19 C55 C56 112.8(16) . . ?
O20 C55 C56 123.3(16) . . ?
C55 C56 H56A 106.8 . . ?
C55 C56 H56B 106.8 . . ?
H56A C56 H56B 106.6 . . ?
C57 C56 C55 122.2(15) . . ?
C57 C56 H56A 106.8 . . ?
C57 C56 H56B 106.8 . . ?
C56 C57 C58 110.3(18) . . ?
C56 C57 C59 105.3(16) . . ?
C56 C57 C60 120.1(17) . . ?
C58 C57 C59 106.6(19) . . ?
C60 C57 C58 112.1(19) . . ?
C60 C57 C59 100.8(18) . . ?
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 O21 Cr6 134.9(13) . . ?
C61 O22 Cr7 130.8(13) . . ?
O21 C61 C62 116.2(13) . . ?
O22 C61 O21 127.1(13) . . ?
O22 C61 C62 116.7(12) . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
C61 C62 C63 114.4(14) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C62 C63 C64 110.8(14) . . ?
C62 C63 C65 106.5(14) . . ?
C64 C63 C65 108.8(15) . . ?
C66 C63 C62 109.7(12) . . ?
C66 C63 C64 108.4(16) . . ?
C66 C63 C65 112.5(14) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O23 Cr6 129.9(14) . . ?
C67 O24 Cr7 137.4(14) . . ?
O23 C67 O24 126.0(15) . . ?
O23 C67 C68 119.1(15) . . ?
O24 C67 C68 114.8(14) . . ?
C67 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
C67 C68 C69 113.2(13) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
C68 C69 C70 110.8(12) . . ?
C68 C69 C71 107.2(13) . . ?
C68 C69 C72 111.0(13) . . ?
C70 C69 C71 108.1(15) . . ?
C70 C69 C72 111.1(14) . . ?
C72 C69 C71 108.4(15) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 O25 Cr7 132.5(11) . . ?
C73 O26 Cr8 131.7(10) . . ?
O25 C73 C74 115.4(12) . . ?
O26 C73 O25 125.5(12) . . ?
O26 C73 C74 118.9(12) . . ?
C73 C74 H74A 107.1 . . ?
C73 C74 H74B 107.1 . . ?
H74A C74 H74B 106.8 . . ?
C75 C74 C73 121.0(12) . . ?
C75 C74 H74A 107.1 . . ?
C75 C74 H74B 107.1 . . ?
C74 C75 C76 116.7(17) . . ?
C74 C75 C77 106.4(15) . . ?
C74 C75 C78 107.1(15) . . ?
C76 C75 C77 109.8(17) . . ?
C76 C75 C78 106.7(19) . . ?
C78 C75 C77 110.1(17) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O27 Cr7 130.6(17) . . ?
C79 O28 Cr8 136.6(15) . . ?
O27 C79 O28 124.1(17) . . ?
O27 C79 C80 117.5(15) . . ?
O28 C79 C80 118.3(15) . . ?
C79 C80 H80A 107.4 . . ?
C79 C80 H80B 107.4 . . ?
C79 C80 C81 119.6(14) . . ?
H80A C80 H80B 107.0 . . ?
C81 C80 H80A 107.4 . . ?
C81 C80 H80B 107.4 . . ?
C80 C81 C82 106.3(14) . . ?
C83 C81 C80 109.6(14) . . ?
C83 C81 C82 108.4(13) . . ?
C84 C81 C80 114.1(14) . . ?
C84 C81 C82 107.0(15) . . ?
C84 C81 C83 111.2(13) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O29 Cr8 134.5(11) . . ?
C85 O30 Cr1 128.9(10) . . ?
O29 C85 C86 115.3(12) . . ?
O30 C85 O29 127.3(13) . . ?
O30 C85 C86 117.2(13) . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C85 C86 C87 111.9(12) . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C86 C87 C88 115.2(15) . . ?
C86 C87 C89 104.5(15) . . ?
C86 C87 C90 110.0(12) . . ?
C88 C87 C89 107.6(17) . . ?
C90 C87 C88 109.9(15) . . ?
C90 C87 C89 109.4(16) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O31 Cr8 125.3(12) . . ?
C91 O32 Cr1 138.7(13) . . ?
O31 C91 C92 112.7(14) . . ?
O32 C91 O31 126.4(15) . . ?
O32 C91 C92 120.8(14) . . ?
C91 C92 H92A 107.1 . . ?
C91 C92 H92B 107.1 . . ?
H92A C92 H92B 106.8 . . ?
C93 C92 C91 121.0(15) . . ?
C93 C92 H92A 107.1 . . ?
C93 C92 H92B 107.1 . . ?
C92 C93 C94 109.2(17) . . ?
C92 C93 C95 112.8(15) . . ?
C92 C93 C96 110.0(16) . . ?
C94 C93 C95 108.9(15) . . ?
C94 C93 C96 106.9(16) . . ?
C95 C93 C96 108.9(16) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
F1A Cr1A F8A 89.5(7) . . ?
F1A Cr1A O3A 89.6(7) . . ?
F1A Cr1A O30A 175.7(8) . . ?
F1A Cr1A O32A 91.3(8) . . ?
F8A Cr1A O3A 84.6(9) . . ?
F8A Cr1A O30A 93.3(7) . . ?
F8A Cr1A O32A 89.3(8) . . ?
O1A Cr1A F1A 93.7(7) . . ?
O1A Cr1A F8A 175.1(9) . . ?
O1A Cr1A O3A 99.1(11) . . ?
O1A Cr1A O30A 83.7(7) . . ?
O1A Cr1A O32A 87.0(10) . . ?
O3A Cr1A O32A 173.8(9) . . ?
O30A Cr1A O3A 87.5(7) . . ?
O30A Cr1A O32A 92.0(8) . . ?
F1A Cr2A F2A 89.1(7) . . ?
F1A Cr2A O2A 90.6(7) . . ?
F1A Cr2A O4A 90.2(7) . . ?
F1A Cr2A O7A 91.5(8) . . ?
F2A Cr2A O2A 178.6(8) . . ?
F2A Cr2A O4A 87.3(6) . . ?
O4A Cr2A O2A 91.4(7) . . ?
O5A Cr2A F1A 176.5(8) . . ?
O5A Cr2A F2A 92.4(6) . . ?
O5A Cr2A O2A 87.8(7) . . ?
O5A Cr2A O4A 86.7(7) . . ?
O5A Cr2A O7A 91.6(7) . . ?
O7A Cr2A F2A 93.0(7) . . ?
O7A Cr2A O2A 88.3(8) . . ?
O7A Cr2A O4A 178.3(8) . . ?
F2A Cr3A O9A 166.5(7) . . ?
F3A Cr3A F2A 87.1(6) . . ?
F3A Cr3A O6A 173.1(8) . . ?
F3A Cr3A O8A 94.4(9) . . ?
F3A Cr3A O9A 87.7(6) . . ?
O6A Cr3A F2A 91.8(6) . . ?
O6A Cr3A O8A 78.8(7) . . ?
O6A Cr3A O9A 91.8(5) . . ?
O8A Cr3A F2A 89.3(7) . . ?
O8A Cr3A O9A 78.7(6) . . ?
O11A Cr3A F2A 89.7(6) . . ?
O11A Cr3A F3A 93.3(8) . . ?
O11A Cr3A O6A 93.6(7) . . ?
O11A Cr3A O8A 172.2(8) . . ?
O11A Cr3A O9A 103.1(6) . . ?
F3A Cr4A O12A 83.7(8) . . ?
F4A Cr4A F3A 87.0(12) . . ?
F4A Cr4A O10A 174.1(13) . . ?
F4A Cr4A O12A 82.6(13) . . ?
F4A Cr4A O13A 93.1(13) . . ?
O10A Cr4A F3A 91.8(7) . . ?
O10A Cr4A O12A 103.1(8) . . ?
O13A Cr4A F3A 170.0(9) . . ?
O13A Cr4A O10A 89.0(8) . . ?
O13A Cr4A O12A 86.4(8) . . ?
O15A Cr4A F3A 91.1(8) . . ?
O15A Cr4A F4A 93.5(13) . . ?
O15A Cr4A O10A 80.7(8) . . ?
O15A Cr4A O12A 173.6(8) . . ?
O15A Cr4A O13A 98.8(8) . . ?
F5A Cr5A F4A 87.3(10) . . ?
F5A Cr5A O14A 174.4(12) . . ?
F5A Cr5A O16A 89.6(9) . . ?
F5A Cr5A O19A 90.3(9) . . ?
O14A Cr5A F4A 91.5(11) . . ?
O14A Cr5A O16A 95.8(9) . . ?
O14A Cr5A O19A 84.3(9) . . ?
O16A Cr5A F4A 87.4(12) . . ?
O17A Cr5A F4A 168.8(14) . . ?
O17A Cr5A F5A 85.8(11) . . ?
O17A Cr5A O14A 96.2(10) . . ?
O17A Cr5A O16A 83.6(11) . . ?
O17A Cr5A O19A 98.1(12) . . ?
O19A Cr5A F4A 90.8(13) . . ?
O19A Cr5A O16A 178.2(11) . . ?
F5A Cr6A F6A 94.3(12) . . ?
F5A Cr6A O18A 87.3(11) . . ?
F5A Cr6A O20A 86.6(13) . . ?
F5A Cr6A O21A 173.8(10) . . ?
F5A Cr6A O23A 93.7(12) . . ?
F6A Cr6A O20A 87.8(10) . . ?
F6A Cr6A O21A 90.9(11) . . ?
O18A Cr6A F6A 176.4(13) . . ?
O18A Cr6A O20A 95.5(11) . . ?
O18A Cr6A O21A 87.7(10) . . ?
O18A Cr6A O23A 88.3(11) . . ?
O20A Cr6A O21A 90.3(11) . . ?
O23A Cr6A F6A 88.3(9) . . ?
O23A Cr6A O20A 176.1(11) . . ?
O23A Cr6A O21A 89.8(11) . . ?
F6A Cr7A F7A 87.5(11) . . ?
F6A Cr7A O22A 92.3(10) . . ?
F6A Cr7A O24A 92.9(11) . . ?
F6A Cr7A O25A 177.5(10) . . ?
F6A Cr7A O27A 88.2(12) . . ?
F7A Cr7A O22A 178.1(12) . . ?
F7A Cr7A O24A 90.3(10) . . ?
F7A Cr7A O25A 95.1(10) . . ?
F7A Cr7A O27A 90.3(10) . . ?
O22A Cr7A O24A 91.6(9) . . ?
O22A Cr7A O25A 85.2(9) . . ?
O22A Cr7A O27A 87.8(10) . . ?
O24A Cr7A O25A 86.7(9) . . ?
O24A Cr7A O27A 178.7(13) . . ?
O25A Cr7A O27A 92.1(11) . . ?
F7A Cr8A F8A 90.2(9) . . ?
F7A Cr8A O26A 92.9(8) . . ?
F7A Cr8A O28A 91.6(10) . . ?
F7A Cr8A O29A 175.3(9) . . ?
F7A Cr8A O31A 91.2(10) . . ?
F8A Cr8A O26A 176.5(7) . . ?
F8A Cr8A O28A 88.6(8) . . ?
F8A Cr8A O29A 93.3(7) . . ?
F8A Cr8A O31A 92.4(9) . . ?
O28A Cr8A O26A 89.8(7) . . ?
O28A Cr8A O29A 85.5(8) . . ?
O28A Cr8A O31A 177.0(10) . . ?
O29A Cr8A O26A 83.4(6) . . ?
O31A Cr8A O26A 89.1(9) . . ?
O31A Cr8A O29A 91.7(9) . . ?
Cr1A F1A Cr2A 125.6(10) . . ?
Cr2A F2A Cr3A 123.7(8) . . ?
Cr3A F3A Cr4A 124.1(9) . . ?
Cr4A F4A Cr5A 119.1(16) . . ?
Cr6A F5A Cr5A 130.6(11) . . ?
Cr7A F6A Cr6A 125.9(14) . . ?
Cr8A F7A Cr7A 122.9(14) . . ?
Cr1A F8A Cr8A 123.1(9) . . ?
C1A O1A Cr1A 135.0(13) . . ?
C1A O2A Cr2A 132.3(13) . . ?
O1A C1A O2A 126.4(16) . . ?
O1A C1A C2A 112.9(17) . . ?
O2A C1A C2A 120.8(17) . . ?
C1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
C3A C2A C1A 116.2(18) . . ?
C3A C2A H2AA 108.2 . . ?
C3A C2A H2AB 108.2 . . ?
C2A C3A C4A 97.4(18) . . ?
C2A C3A C5A 111.1(16) . . ?
C2A C3A C6A 120.5(18) . . ?
C4A C3A C5A 106.3(18) . . ?
C6A C3A C4A 108(2) . . ?
C6A C3A C5A 111.9(18) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7A O3A Cr1A 131.4(12) . . ?
C7A O4A Cr2A 133.9(11) . . ?
O3A C7A C8A 117.6(13) . . ?
O4A C7A O3A 127.5(13) . . ?
O4A C7A C8A 114.9(12) . . ?
C7A C8A H8AA 109.0 . . ?
C7A C8A H8AB 109.0 . . ?
H8AA C8A H8AB 107.8 . . ?
C9A C8A C7A 112.8(14) . . ?
C9A C8A H8AA 109.0 . . ?
C9A C8A H8AB 109.0 . . ?
C8A C9A C11A 106.4(19) . . ?
C8A C9A C12A 107.9(17) . . ?
C10A C9A C8A 111.5(17) . . ?
C10A C9A C11A 111.4(19) . . ?
C10A C9A C12A 111(2) . . ?
C11A C9A C12A 108.8(18) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C13A O5A Cr2A 132.6(12) . . ?
C13A O6A Cr3A 138.1(11) . . ?
O5A C13A C14A 115.7(14) . . ?
O6A C13A O5A 125.1(15) . . ?
O6A C13A C14A 119.1(14) . . ?
C13A C14A H14C 108.4 . . ?
C13A C14A H14D 108.4 . . ?
C13A C14A C15A 115.6(16) . . ?
H14C C14A H14D 107.4 . . ?
C15A C14A H14C 108.4 . . ?
C15A C14A H14D 108.4 . . ?
C14A C15A C17A 105.5(18) . . ?
C16A C15A C14A 110.2(15) . . ?
C16A C15A C17A 111.6(18) . . ?
C16A C15A C18A 111.2(19) . . ?
C18A C15A C14A 108.3(16) . . ?
C18A C15A C17A 109.8(18) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19A O7A Cr2A 130.9(14) . . ?
C19A O8A Cr3A 138.5(14) . . ?
O7A C19A C20A 107.2(15) . . ?
O8A C19A O7A 125.3(17) . . ?
O8A C19A C20A 127.5(15) . . ?
C19A C20A H20C 107.9 . . ?
C19A C20A H20D 107.9 . . ?
H20C C20A H20D 107.2 . . ?
C21A C20A C19A 117.5(17) . . ?
C21A C20A H20C 107.9 . . ?
C21A C20A H20D 107.9 . . ?
C20A C21A C22A 109.6(18) . . ?
C20A C21A C23A 109.9(17) . . ?
C20A C21A C24A 112(2) . . ?
C22A C21A C23A 105.5(18) . . ?
C24A C21A C22A 112(2) . . ?
C24A C21A C23A 108.0(18) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25A O9A Cr3A 134.2(9) . . ?
C25A O10A Cr4A 127.5(11) . . ?
O9A C25A C26A 116.6(13) . . ?
O10A C25A O9A 128.1(14) . . ?
O10A C25A C26A 114.9(13) . . ?
C25A C26A H26C 108.5 . . ?
C25A C26A H26D 108.5 . . ?
H26C C26A H26D 107.5 . . ?
C27A C26A C25A 114.9(14) . . ?
C27A C26A H26C 108.5 . . ?
C27A C26A H26D 108.5 . . ?
C26A C27A C29A 106.9(14) . . ?
C28A C27A C26A 109.7(15) . . ?
C28A C27A C29A 103.8(15) . . ?
C30A C27A C26A 107.0(16) . . ?
C30A C27A C28A 109.0(16) . . ?
C30A C27A C29A 120.1(19) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31A O11A Cr3A 134.7(16) . . ?
C31A O12A Cr4A 136.3(14) . . ?
O11A C31A C32A 117.5(16) . . ?
O12A C31A O11A 119.9(16) . . ?
O12A C31A C32A 122.3(14) . . ?
C31A C32A H32C 108.0 . . ?
C31A C32A H32D 108.0 . . ?
C31A C32A C33A 117.3(15) . . ?
H32C C32A H32D 107.2 . . ?
C33A C32A H32C 108.0 . . ?
C33A C32A H32D 108.0 . . ?
C32A C33A C35A 106.5(15) . . ?
C34A C33A C32A 109.8(17) . . ?
C34A C33A C35A 106.6(15) . . ?
C34A C33A C36A 107.0(19) . . ?
C36A C33A C32A 112.0(18) . . ?
C36A C33A C35A 115(2) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37A O13A Cr4A 138.2(15) . . ?
C37A O14A Cr5A 130.8(14) . . ?
O13A C37A C38A 117.3(15) . . ?
O14A C37A O13A 126.6(18) . . ?
O14A C37A C38A 116.1(15) . . ?
C37A C38A H38C 107.9 . . ?
C37A C38A H38D 107.9 . . ?
H38C C38A H38D 107.2 . . ?
C39A C38A C37A 117.7(16) . . ?
C39A C38A H38C 107.9 . . ?
C39A C38A H38D 107.9 . . ?
C38A C39A C40A 108.4(16) . . ?
C38A C39A C42A 107.3(16) . . ?
C40A C39A C42A 108.2(17) . . ?
C41A C39A C38A 115.8(17) . . ?
C41A C39A C40A 106.9(16) . . ?
C41A C39A C42A 109.9(16) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C43A O15A Cr4A 134.7(14) . . ?
C43A O16A Cr5A 133.5(18) . . ?
O15A C43A C44A 116.1(16) . . ?
O16A C43A O15A 124.4(19) . . ?
O16A C43A C44A 119.2(18) . . ?
C43A C44A H44C 108.5 . . ?
C43A C44A H44D 108.5 . . ?
H44C C44A H44D 107.5 . . ?
C45A C44A C43A 115.0(19) . . ?
C45A C44A H44C 108.5 . . ?
C45A C44A H44D 108.5 . . ?
C44A C45A C46A 109.8(18) . . ?
C44A C45A C47A 109.6(16) . . ?
C44A C45A C48A 113.6(16) . . ?
C47A C45A C46A 105.0(17) . . ?
C48A C45A C46A 107.0(17) . . ?
C48A C45A C47A 111.4(17) . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45A C48A H48D 109.5 . . ?
C45A C48A H48E 109.5 . . ?
C45A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C49A O17A Cr5A 137.6(17) . . ?
C49A O18A Cr6A 133.2(17) . . ?
O17A C49A C50A 116.2(17) . . ?
O18A C49A O17A 127.0(19) . . ?
O18A C49A C50A 115.5(16) . . ?
C49A C50A H50C 109.2 . . ?
C49A C50A H50D 109.2 . . ?
H50C C50A H50D 107.9 . . ?
C51A C50A C49A 111.9(16) . . ?
C51A C50A H50C 109.2 . . ?
C51A C50A H50D 109.2 . . ?
C50A C51A C52A 106.8(17) . . ?
C50A C51A C53A 108.6(16) . . ?
C52A C51A C53A 108.8(18) . . ?
C54A C51A C50A 111.4(17) . . ?
C54A C51A C52A 113.4(19) . . ?
C54A C51A C53A 107.7(18) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51A C54A H54D 109.5 . . ?
C51A C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C55A O19A Cr5A 129.3(17) . . ?
C55A O20A Cr6A 136.3(18) . . ?
O19A C55A O20A 130(2) . . ?
O19A C55A C56A 115.9(16) . . ?
O20A C55A C56A 114.4(16) . . ?
C55A C56A H56C 108.8 . . ?
C55A C56A H56D 108.8 . . ?
C55A C56A C57A 113.6(16) . . ?
H56C C56A H56D 107.7 . . ?
C57A C56A H56C 108.8 . . ?
C57A C56A H56D 108.8 . . ?
C56A C57A C59A 106.5(13) . . ?
C58A C57A C56A 105.5(14) . . ?
C58A C57A C59A 108.8(16) . . ?
C60A C57A C56A 112.9(12) . . ?
C60A C57A C58A 108.3(15) . . ?
C60A C57A C59A 114.5(14) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C61A O21A Cr6A 135.5(15) . . ?
C61A O22A Cr7A 131.6(14) . . ?
O21A C61A C62A 116.4(16) . . ?
O22A C61A O21A 124.4(16) . . ?
O22A C61A C62A 118.9(14) . . ?
C61A C62A H62C 108.6 . . ?
C61A C62A H62D 108.6 . . ?
C61A C62A C63A 114.6(15) . . ?
H62C C62A H62D 107.6 . . ?
C63A C62A H62C 108.6 . . ?
C63A C62A H62D 108.6 . . ?
C62A C63A C64A 110.2(14) . . ?
C62A C63A C65A 106.7(14) . . ?
C62A C63A C66A 109.6(12) . . ?
C64A C63A C65A 111.2(15) . . ?
C64A C63A C66A 109.7(14) . . ?
C66A C63A C65A 109.4(13) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63A C65A H65D 109.5 . . ?
C63A C65A H65E 109.5 . . ?
C63A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63A C66A H66D 109.5 . . ?
C63A C66A H66E 109.5 . . ?
C63A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C67A O23A Cr6A 132.9(16) . . ?
C67A O24A Cr7A 133.1(16) . . ?
O23A C67A C68A 114.8(17) . . ?
O24A C67A O23A 125.3(17) . . ?
O24A C67A C68A 119.9(17) . . ?
C67A C68A H68C 108.5 . . ?
C67A C68A H68D 108.5 . . ?
H68C C68A H68D 107.5 . . ?
C69A C68A C67A 115.1(15) . . ?
C69A C68A H68C 108.5 . . ?
C69A C68A H68D 108.5 . . ?
C68A C69A C71A 107.0(15) . . ?
C68A C69A C72A 111.0(15) . . ?
C70A C69A C68A 110.7(14) . . ?
C70A C69A C71A 108.5(18) . . ?
C70A C69A C72A 109.0(17) . . ?
C72A C69A C71A 110.5(17) . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69A C71A H71D 109.5 . . ?
C69A C71A H71E 109.5 . . ?
C69A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69A C72A H72D 109.5 . . ?
C69A C72A H72E 109.5 . . ?
C69A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C73A O25A Cr7A 134.8(14) . . ?
C73A O26A Cr8A 131.2(10) . . ?
O25A C73A C74A 118.1(14) . . ?
O26A C73A O25A 124.5(14) . . ?
O26A C73A C74A 117.2(12) . . ?
C73A C74A H74C 108.8 . . ?
C73A C74A H74D 108.8 . . ?
C73A C74A C75A 113.9(10) . . ?
H74C C74A H74D 107.7 . . ?
C75A C74A H74C 108.8 . . ?
C75A C74A H74D 108.8 . . ?
C74A C75A C76A 109.9(10) . . ?
C74A C75A C77A 110.6(13) . . ?
C76A C75A C77A 108.9(14) . . ?
C78A C75A C74A 110.8(9) . . ?
C78A C75A C76A 107.4(12) . . ?
C78A C75A C77A 109.2(12) . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C75A C77A H77D 109.5 . . ?
C75A C77A H77E 109.5 . . ?
C75A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C75A C78A H78D 109.5 . . ?
C75A C78A H78E 109.5 . . ?
C75A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C79A O27A Cr7A 129.0(16) . . ?
C79A O28A Cr8A 137.5(15) . . ?
O27A C79A C80A 115.2(16) . . ?
O28A C79A O27A 124.2(18) . . ?
O28A C79A C80A 120.3(16) . . ?
C79A C80A H80C 107.6 . . ?
C79A C80A H80D 107.6 . . ?
C79A C80A C81A 119.0(16) . . ?
H80C C80A H80D 107.0 . . ?
C81A C80A H80C 107.6 . . ?
C81A C80A H80D 107.6 . . ?
C80A C81A C82A 106.9(17) . . ?
C83A C81A C80A 111.1(16) . . ?
C83A C81A C82A 108.7(15) . . ?
C84A C81A C80A 110.0(18) . . ?
C84A C81A C82A 108.6(19) . . ?
C84A C81A C83A 111.4(17) . . ?
C81A C82A H82D 109.5 . . ?
C81A C82A H82E 109.5 . . ?
C81A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C81A C83A H83D 109.5 . . ?
C81A C83A H83E 109.5 . . ?
C81A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C81A C84A H84D 109.5 . . ?
C81A C84A H84E 109.5 . . ?
C81A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C85A O29A Cr8A 135.3(12) . . ?
C85A O30A Cr1A 133.0(12) . . ?
O29A C85A C86A 115.0(15) . . ?
O30A C85A O29A 124.9(14) . . ?
O30A C85A C86A 119.6(14) . . ?
C85A C86A H86C 109.1 . . ?
C85A C86A H86D 109.1 . . ?
H86C C86A H86D 107.9 . . ?
C87A C86A C85A 112.3(12) . . ?
C87A C86A H86C 109.1 . . ?
C87A C86A H86D 109.1 . . ?
C86A C87A C89A 107.1(13) . . ?
C86A C87A C90A 109.8(14) . . ?
C88A C87A C86A 113.9(15) . . ?
C88A C87A C89A 110.2(15) . . ?
C88A C87A C90A 107.6(14) . . ?
C90A C87A C89A 108.1(15) . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87A C89A H89D 109.5 . . ?
C87A C89A H89E 109.5 . . ?
C87A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C87A C90A H90D 109.5 . . ?
C87A C90A H90E 109.5 . . ?
C87A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C91A O31A Cr8A 130.9(15) . . ?
C91A O32A Cr1A 137.9(14) . . ?
O31A C91A C92A 114.7(17) . . ?
O32A C91A O31A 124.4(18) . . ?
O32A C91A C92A 120.2(16) . . ?
C91A C92A H92C 108.2 . . ?
C91A C92A H92D 108.2 . . ?
H92C C92A H92D 107.3 . . ?
C93A C92A C91A 116.5(17) . . ?
C93A C92A H92C 108.2 . . ?
C93A C92A H92D 108.2 . . ?
C92A C93A C95A 111.1(16) . . ?
C92A C93A C96A 108.6(19) . . ?
C94A C93A C92A 109.0(17) . . ?
C94A C93A C95A 108.7(15) . . ?
C94A C93A C96A 106.7(19) . . ?
C95A C93A C96A 112.5(18) . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C93A C95A H95D 109.5 . . ?
C93A C95A H95E 109.5 . . ?
C93A C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C93A C96A H96D 109.5 . . ?
C93A C96A H96E 109.5 . . ?
C93A C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
H33A O33 H33B 104.4 . . ?
N101 C100 C102 169(2) . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H34G O34 H34H 104.5 . . ?
H35G O35 H35H 104.5 . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C97A N1A H1AA 109.5 . . ?
C97A N1A H1AB 109.5 . . ?
C97A N1A H1AC 109.5 . . ?
N1A C97A H97C 108.1 . . ?
N1A C97A H97D 108.1 . . ?
H97C C97A H97D 107.3 . . ?
C98A C97A N1A 117(3) . . ?
C98A C97A H97C 108.1 . . ?
C98A C97A H97D 108.1 . . ?
C97A C98A H98C 108.3 . . ?
C97A C98A H98D 108.3 . . ?
H98C C98A H98D 107.4 . . ?
C99A C98A C97A 116(3) . . ?
C99A C98A H98C 108.3 . . ?
C99A C98A H98D 108.3 . . ?
C98A C99A H99D 109.5 . . ?
C98A C99A H99E 109.5 . . ?
C98A C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
H36G O36 H36H 104.5 . . ?
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
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C97 1.479(18) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.479(16) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.43(2) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
Cr1 F1 1.907(15) . ?
Cr1 F8 1.946(15) . ?
Cr1 O1 1.996(16) . ?
Cr1 O3 1.898(17) . ?
Cr1 O30 1.971(13) . ?
Cr1 O32 1.944(17) . ?
Cr2 F1 1.945(13) . ?
Cr2 F2 1.879(14) . ?
Cr2 O2 1.979(18) . ?
Cr2 O4 1.944(16) . ?
Cr2 O5 1.950(14) . ?
Cr2 O7 1.982(15) . ?
Cr3 F2 1.936(14) . ?
Cr3 F3 1.942(17) . ?
Cr3 O6 2.008(12) . ?
Cr3 O8 1.993(12) . ?
Cr3 O9 2.063(12) . ?
Cr3 O11 2.054(14) . ?
Cr4 F3 1.921(17) . ?
Cr4 F4 2.01(2) . ?
Cr4 O10 1.989(14) . ?
Cr4 O12 1.876(17) . ?
Cr4 O13 2.105(17) . ?
Cr4 O15 2.090(15) . ?
Cr5 F4 1.84(3) . ?
Cr5 F5 1.95(2) . ?
Cr5 O14 2.01(2) . ?
Cr5 O16 1.96(2) . ?
Cr5 O17 2.20(2) . ?
Cr5 O19 2.02(2) . ?
Cr6 F5 2.01(3) . ?
Cr6 F6 1.96(2) . ?
Cr6 O18 1.97(2) . ?
Cr6 O20 1.94(2) . ?
Cr6 O21 1.95(2) . ?
Cr6 O23 1.98(2) . ?
Cr7 F6 1.982(19) . ?
Cr7 F7 1.952(18) . ?
Cr7 O22 1.962(15) . ?
Cr7 O24 1.963(18) . ?
Cr7 O25 1.930(18) . ?
Cr7 O27 1.93(2) . ?
Cr8 F7 1.926(19) . ?
Cr8 F8 1.943(13) . ?
Cr8 O26 1.946(12) . ?
Cr8 O28 1.958(16) . ?
Cr8 O29 1.922(13) . ?
Cr8 O31 1.971(19) . ?
O1 C1 1.260(14) . ?
O2 C1 1.225(15) . ?
C1 C2 1.539(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.487(15) . ?
C3 C4 1.520(17) . ?
C3 C5 1.537(15) . ?
C3 C6 1.512(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O3 C7 1.266(15) . ?
O4 C7 1.263(15) . ?
C7 C8 1.519(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.491(16) . ?
C9 C10 1.519(17) . ?
C9 C11 1.534(16) . ?
C9 C12 1.504(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O5 C13 1.255(16) . ?
O6 C13 1.266(16) . ?
C13 C14 1.524(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(16) . ?
C15 C16 1.496(17) . ?
C15 C17 1.551(14) . ?
C15 C18 1.544(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C19 1.246(13) . ?
O8 C19 1.268(13) . ?
C19 C20 1.530(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.483(16) . ?
C21 C22 1.518(16) . ?
C21 C23 1.554(17) . ?
C21 C24 1.518(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O9 C25 1.329(15) . ?
O10 C25 1.210(15) . ?
C25 C26 1.552(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.489(17) . ?
C27 C28 1.558(19) . ?
C27 C29 1.507(17) . ?
C27 C30 1.503(18) . ?
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 . ?
O11 C31 1.331(16) . ?
O12 C31 1.265(15) . ?
C31 C32 1.517(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.530(14) . ?
C33 C34 1.520(15) . ?
C33 C35 1.548(18) . ?
C33 C36 1.501(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.269(16) . ?
O14 C37 1.224(15) . ?
C37 C38 1.518(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(16) . ?
C39 C40 1.536(18) . ?
C39 C41 1.533(18) . ?
C39 C42 1.528(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O15 C43 1.255(15) . ?
O16 C43 1.232(15) . ?
C43 C44 1.509(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.529(14) . ?
C45 C46 1.538(16) . ?
C45 C47 1.527(16) . ?
C45 C48 1.527(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O17 C49 1.267(15) . ?
O18 C49 1.259(14) . ?
C49 C50 1.504(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.511(14) . ?
C51 C52 1.518(13) . ?
C51 C53 1.534(14) . ?
C51 C54 1.516(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O19 C55 1.265(15) . ?
O20 C55 1.267(16) . ?
C55 C56 1.515(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.478(16) . ?
C57 C58 1.528(16) . ?
C57 C59 1.581(18) . ?
C57 C60 1.511(17) . ?
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 . ?
O21 C61 1.270(13) . ?
O22 C61 1.253(12) . ?
C61 C62 1.503(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(15) . ?
C63 C64 1.526(16) . ?
C63 C65 1.545(16) . ?
C63 C66 1.521(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O23 C67 1.264(13) . ?
O24 C67 1.267(13) . ?
C67 C68 1.523(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.523(13) . ?
C69 C70 1.529(15) . ?
C69 C71 1.549(15) . ?
C69 C72 1.533(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O25 C73 1.255(13) . ?
O26 C73 1.245(13) . ?
C73 C74 1.505(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.487(15) . ?
C75 C76 1.495(18) . ?
C75 C77 1.553(17) . ?
C75 C78 1.527(18) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O27 C79 1.245(14) . ?
O28 C79 1.259(14) . ?
C79 C80 1.503(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.538(14) . ?
C81 C82 1.538(15) . ?
C81 C83 1.530(14) . ?
C81 C84 1.507(15) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O29 C85 1.270(14) . ?
O30 C85 1.233(14) . ?
C85 C86 1.509(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.519(16) . ?
C87 C88 1.529(17) . ?
C87 C89 1.536(16) . ?
C87 C90 1.526(17) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O31 C91 1.278(13) . ?
O32 C91 1.253(14) . ?
C91 C92 1.510(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.505(15) . ?
C93 C94 1.523(16) . ?
C93 C95 1.540(16) . ?
C93 C96 1.551(17) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Cr1A F1A 1.892(15) . ?
Cr1A F8A 1.900(17) . ?
Cr1A O1A 1.84(2) . ?
Cr1A O3A 2.000(17) . ?
Cr1A O30A 1.957(15) . ?
Cr1A O32A 2.010(18) . ?
Cr2A F1A 1.905(17) . ?
Cr2A F2A 1.937(12) . ?
Cr2A O2A 2.003(16) . ?
Cr2A O4A 1.993(15) . ?
Cr2A O5A 1.903(18) . ?
Cr2A O7A 1.925(18) . ?
Cr3A F2A 1.960(12) . ?
Cr3A F3A 1.89(2) . ?
Cr3A O6A 1.908(13) . ?
Cr3A O8A 1.921(17) . ?
Cr3A O9A 1.973(12) . ?
Cr3A O11A 1.842(17) . ?
Cr4A F3A 1.971(15) . ?
Cr4A F4A 1.86(3) . ?
Cr4A O10A 1.955(14) . ?
Cr4A O12A 2.115(17) . ?
Cr4A O13A 1.927(18) . ?
Cr4A O15A 1.800(18) . ?
Cr5A F4A 2.12(3) . ?
Cr5A F5A 1.97(2) . ?
Cr5A O14A 1.970(18) . ?
Cr5A O16A 2.01(2) . ?
Cr5A O17A 1.82(2) . ?
Cr5A O19A 1.98(2) . ?
Cr6A F5A 1.86(3) . ?
Cr6A F6A 1.95(2) . ?
Cr6A O18A 1.92(2) . ?
Cr6A O20A 1.97(2) . ?
Cr6A O21A 1.99(2) . ?
Cr6A O23A 1.95(2) . ?
Cr7A F6A 1.86(2) . ?
Cr7A F7A 1.91(2) . ?
Cr7A O22A 1.955(19) . ?
Cr7A O24A 1.97(2) . ?
Cr7A O25A 2.006(19) . ?
Cr7A O27A 2.01(2) . ?
Cr8A F7A 1.91(2) . ?
Cr8A F8A 1.935(17) . ?
Cr8A O26A 2.046(15) . ?
Cr8A O28A 1.95(2) . ?
Cr8A O29A 1.974(15) . ?
Cr8A O31A 1.96(2) . ?
O1A C1A 1.246(16) . ?
O2A C1A 1.259(16) . ?
C1A C2A 1.518(16) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.493(16) . ?
C3A C4A 1.536(18) . ?
C3A C5A 1.541(17) . ?
C3A C6A 1.508(17) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
O3A C7A 1.257(13) . ?
O4A C7A 1.238(13) . ?
C7A C8A 1.516(14) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.513(17) . ?
C9A C10A 1.512(17) . ?
C9A C11A 1.524(17) . ?
C9A C12A 1.527(18) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
O5A C13A 1.272(15) . ?
O6A C13A 1.233(14) . ?
C13A C14A 1.503(16) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.527(17) . ?
C15A C16A 1.511(18) . ?
C15A C17A 1.547(17) . ?
C15A C18A 1.527(17) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
O7A C19A 1.262(15) . ?
O8A C19A 1.224(16) . ?
C19A C20A 1.540(16) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.487(16) . ?
C21A C22A 1.523(17) . ?
C21A C23A 1.564(18) . ?
C21A C24A 1.516(17) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
O9A C25A 1.238(14) . ?
O10A C25A 1.213(16) . ?
C25A C26A 1.542(15) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.518(17) . ?
C27A C28A 1.512(17) . ?
C27A C29A 1.559(18) . ?
C27A C30A 1.501(18) . ?
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 . ?
O11A C31A 1.284(15) . ?
O12A C31A 1.255(16) . ?
C31A C32A 1.513(16) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.518(17) . ?
C33A C34A 1.514(17) . ?
C33A C35A 1.539(17) . ?
C33A C36A 1.516(18) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
O13A C37A 1.250(16) . ?
O14A C37A 1.227(14) . ?
C37A C38A 1.533(15) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.510(16) . ?
C39A C40A 1.522(17) . ?
C39A C41A 1.504(17) . ?
C39A C42A 1.539(16) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
O15A C43A 1.284(16) . ?
O16A C43A 1.256(15) . ?
C43A C44A 1.516(16) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.512(15) . ?
C45A C46A 1.547(17) . ?
C45A C47A 1.540(16) . ?
C45A C48A 1.523(17) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
O17A C49A 1.267(15) . ?
O18A C49A 1.242(14) . ?
C49A C50A 1.525(15) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.504(16) . ?
C51A C52A 1.533(17) . ?
C51A C53A 1.538(16) . ?
C51A C54A 1.502(17) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
O19A C55A 1.255(14) . ?
O20A C55A 1.267(16) . ?
C55A C56A 1.520(16) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.563(14) . ?
C57A C58A 1.536(15) . ?
C57A C59A 1.568(16) . ?
C57A C60A 1.483(16) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
O21A C61A 1.279(14) . ?
O22A C61A 1.246(14) . ?
C61A C62A 1.517(15) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.523(16) . ?
C63A C64A 1.528(16) . ?
C63A C65A 1.543(16) . ?
C63A C66A 1.531(16) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
O23A C67A 1.274(14) . ?
O24A C67A 1.264(14) . ?
C67A C68A 1.529(15) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.520(14) . ?
C69A C70A 1.517(16) . ?
C69A C71A 1.548(16) . ?
C69A C72A 1.532(15) . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
O25A C73A 1.254(13) . ?
O26A C73A 1.247(15) . ?
C73A C74A 1.515(14) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.525(13) . ?
C75A C76A 1.530(14) . ?
C75A C77A 1.552(16) . ?
C75A C78A 1.505(13) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
O27A C79A 1.255(14) . ?
O28A C79A 1.251(15) . ?
C79A C80A 1.511(15) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C81A 1.531(16) . ?
C81A C82A 1.539(16) . ?
C81A C83A 1.519(16) . ?
C81A C84A 1.515(17) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
O29A C85A 1.259(16) . ?
O30A C85A 1.221(16) . ?
C85A C86A 1.507(15) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.502(15) . ?
C87A C88A 1.496(16) . ?
C87A C89A 1.545(15) . ?
C87A C90A 1.515(17) . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
O31A C91A 1.257(16) . ?
O32A C91A 1.248(16) . ?
C91A C92A 1.516(16) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C92A C93A 1.514(16) . ?
C93A C94A 1.514(16) . ?
C93A C95A 1.535(16) . ?
C93A C96A 1.538(17) . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
O33 H33A 0.8704 . ?
O33 H33B 0.8699 . ?
C100 N101 1.12(2) . ?
C100 C102 1.313(19) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
O34 H34G 0.8701 . ?
O34 H34H 0.8700 . ?
O35 H35G 0.8703 . ?
O35 H35H 0.8702 . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C97A 1.47(3) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A C98A 1.45(3) . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
C98A C99A 1.44(3) . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
O36 H36G 0.8699 . ?
O36 H36H 0.8700 . ?
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
N1 C97 C98 C99 -179.7(13) . . . . ?
Cr1 O1 C1 O2 7(5) . . . . ?
Cr1 O1 C1 C2 -172.1(17) . . . . ?
Cr1 O3 C7 O4 -4(3) . . . . ?
Cr1 O3 C7 C8 173.8(16) . . . . ?
Cr1 O30 C85 O29 -15(3) . . . . ?
Cr1 O30 C85 C86 157.5(13) . . . . ?
Cr1 O32 C91 O31 -10(4) . . . . ?
Cr1 O32 C91 C92 167.6(19) . . . . ?
Cr2 O2 C1 O1 13(4) . . . . ?
Cr2 O2 C1 C2 -168.1(16) . . . . ?
Cr2 O4 C7 O3 19(3) . . . . ?
Cr2 O4 C7 C8 -158.7(15) . . . . ?
Cr2 O5 C13 O6 -8(4) . . . . ?
Cr2 O5 C13 C14 179.1(14) . . . . ?
Cr2 O7 C19 O8 -8(2) . . . . ?
Cr2 O7 C19 C20 -179.5(15) . . . . ?
Cr3 O6 C13 O5 -17(4) . . . . ?
Cr3 O6 C13 C14 156.7(13) . . . . ?
Cr3 O8 C19 O7 5(2) . . . . ?
Cr3 O8 C19 C20 176.6(16) . . . . ?
Cr3 O9 C25 O10 7(3) . . . . ?
Cr3 O9 C25 C26 179.5(12) . . . . ?
Cr3 O11 C31 O12 28(3) . . . . ?
Cr3 O11 C31 C32 -169.4(10) . . . . ?
Cr4 O10 C25 O9 16(3) . . . . ?
Cr4 O10 C25 C26 -158.2(17) . . . . ?
Cr4 O12 C31 O11 4(3) . . . . ?
Cr4 O12 C31 C32 -159.4(13) . . . . ?
Cr4 O13 C37 O14 -39(5) . . . . ?
Cr4 O13 C37 C38 145(3) . . . . ?
Cr4 O15 C43 O16 -19(5) . . . . ?
Cr4 O15 C43 C44 168.5(15) . . . . ?
Cr5 O14 C37 O13 17(6) . . . . ?
Cr5 O14 C37 C38 -166(2) . . . . ?
Cr5 O16 C43 O15 4(5) . . . . ?
Cr5 O16 C43 C44 176.7(17) . . . . ?
Cr5 O17 C49 O18 36(4) . . . . ?
Cr5 O17 C49 C50 -151.7(18) . . . . ?
Cr5 O19 C55 O20 -8(7) . . . . ?
Cr5 O19 C55 C56 169.6(19) . . . . ?
Cr6 O18 C49 O17 -25(5) . . . . ?
Cr6 O18 C49 C50 163.2(19) . . . . ?
Cr6 O20 C55 O19 24(6) . . . . ?
Cr6 O20 C55 C56 -154(2) . . . . ?
Cr6 O21 C61 O22 -7(4) . . . . ?
Cr6 O21 C61 C62 170.5(18) . . . . ?
Cr6 O23 C67 O24 -8(3) . . . . ?
Cr6 O23 C67 C68 167.9(15) . . . . ?
Cr7 O22 C61 O21 -15(4) . . . . ?
Cr7 O22 C61 C62 167.6(16) . . . . ?
Cr7 O24 C67 O23 -12(3) . . . . ?
Cr7 O24 C67 C68 172.2(14) . . . . ?
Cr7 O25 C73 O26 18(3) . . . . ?
Cr7 O25 C73 C74 -156.4(17) . . . . ?
Cr7 O27 C79 O28 5(4) . . . . ?
Cr7 O27 C79 C80 -172(2) . . . . ?
Cr8 O26 C73 O25 17(3) . . . . ?
Cr8 O26 C73 C74 -168.2(14) . . . . ?
Cr8 O28 C79 O27 25(4) . . . . ?
Cr8 O28 C79 C80 -158.0(16) . . . . ?
Cr8 O29 C85 O30 -16(3) . . . . ?
Cr8 O29 C85 C86 170.5(11) . . . . ?
Cr8 O31 C91 O32 -20(4) . . . . ?
Cr8 O31 C91 C92 163(2) . . . . ?
F1 Cr1 O3 C7 -27(2) . . . . ?
F1 Cr2 F2 Cr3 -137.1(10) . . . . ?
F3 Cr4 O12 C31 2.8(18) . . . . ?
F4 Cr4 O12 C31 94(2) . . . . ?
F5 Cr5 F4 Cr4 131(2) . . . . ?
F8 Cr1 O3 C7 -116(2) . . . . ?
O1 Cr1 O3 C7 67(2) . . . . ?
O1 C1 C2 C3 -80(3) . . . . ?
O2 C1 C2 C3 101(3) . . . . ?
C1 C2 C3 C4 -50(2) . . . . ?
C1 C2 C3 C5 -172(2) . . . . ?
C1 C2 C3 C6 69(2) . . . . ?
O3 C7 C8 C9 101(2) . . . . ?
O4 Cr2 F2 Cr3 131.4(9) . . . . ?
O4 C7 C8 C9 -81(2) . . . . ?
C7 C8 C9 C10 -55(2) . . . . ?
C7 C8 C9 C11 -167.3(17) . . . . ?
C7 C8 C9 C12 69(2) . . . . ?
O5 Cr2 F2 Cr3 39.7(10) . . . . ?
O5 C13 C14 C15 87(2) . . . . ?
O6 C13 C14 C15 -87(2) . . . . ?
C13 C14 C15 C16 -59(2) . . . . ?
C13 C14 C15 C17 -179.1(16) . . . . ?
C13 C14 C15 C18 68(2) . . . . ?
O7 Cr2 F2 Cr3 -51.0(9) . . . . ?
O7 C19 C20 C21 -177.6(18) . . . . ?
O8 C19 C20 C21 10(3) . . . . ?
C19 C20 C21 C22 178(2) . . . . ?
C19 C20 C21 C23 59(3) . . . . ?
C19 C20 C21 C24 -61(3) . . . . ?
O9 C25 C26 C27 87(2) . . . . ?
O10 Cr4 O12 C31 -93.3(18) . . . . ?
O10 C25 C26 C27 -100(2) . . . . ?
C25 C26 C27 C28 -62(2) . . . . ?
C25 C26 C27 C29 -171.6(18) . . . . ?
C25 C26 C27 C30 53(3) . . . . ?
O11 C31 C32 C33 -86(2) . . . . ?
O12 C31 C32 C33 80(2) . . . . ?
C31 C32 C33 C34 163.0(16) . . . . ?
C31 C32 C33 C35 -77(2) . . . . ?
C31 C32 C33 C36 44(2) . . . . ?
O13 Cr4 O12 C31 -175.7(17) . . . . ?
O13 C37 C38 C39 11(5) . . . . ?
O14 Cr5 F4 Cr4 -49(2) . . . . ?
O14 C37 C38 C39 -165(3) . . . . ?
C37 C38 C39 C40 50(3) . . . . ?
C37 C38 C39 C41 -67(3) . . . . ?
C37 C38 C39 C42 168(3) . . . . ?
O15 C43 C44 C45 -75(3) . . . . ?
O16 Cr5 F4 Cr4 44(2) . . . . ?
O16 C43 C44 C45 112(3) . . . . ?
C43 C44 C45 C46 62(2) . . . . ?
C43 C44 C45 C47 179(2) . . . . ?
C43 C44 C45 C48 -59(2) . . . . ?
O17 C49 C50 C51 103(3) . . . . ?
O18 C49 C50 C51 -85(3) . . . . ?
C49 C50 C51 C52 -55(2) . . . . ?
C49 C50 C51 C53 -174.1(18) . . . . ?
C49 C50 C51 C54 67(2) . . . . ?
O19 Cr5 F4 Cr4 -139(2) . . . . ?
O19 C55 C56 C57 -171(3) . . . . ?
O20 C55 C56 C57 7(6) . . . . ?
C55 C56 C57 C58 -178(3) . . . . ?
C55 C56 C57 C59 -63(3) . . . . ?
C55 C56 C57 C60 50(4) . . . . ?
O21 C61 C62 C63 87(2) . . . . ?
O22 C61 C62 C63 -96(2) . . . . ?
C61 C62 C63 C64 -64.1(18) . . . . ?
C61 C62 C63 C65 177.6(15) . . . . ?
C61 C62 C63 C66 55.6(18) . . . . ?
O23 C67 C68 C69 84(2) . . . . ?
O24 C67 C68 C69 -100.1(19) . . . . ?
C67 C68 C69 C70 60(2) . . . . ?
C67 C68 C69 C71 178(2) . . . . ?
C67 C68 C69 C72 -64.2(19) . . . . ?
O25 C73 C74 C75 -166.4(19) . . . . ?
O26 C73 C74 C75 18(3) . . . . ?
C73 C74 C75 C76 -58(3) . . . . ?
C73 C74 C75 C77 179(2) . . . . ?
C73 C74 C75 C78 61(2) . . . . ?
O27 C79 C80 C81 178(2) . . . . ?
O28 C79 C80 C81 1(3) . . . . ?
C79 C80 C81 C82 179(2) . . . . ?
C79 C80 C81 C83 -64(2) . . . . ?
C79 C80 C81 C84 61(3) . . . . ?
O29 C85 C86 C87 97.8(17) . . . . ?
O30 Cr1 O3 C7 153(2) . . . . ?
O30 C85 C86 C87 -76(2) . . . . ?
C85 C86 C87 C88 69.6(19) . . . . ?
C85 C86 C87 C89 -172.6(17) . . . . ?
C85 C86 C87 C90 -55.3(19) . . . . ?
O31 C91 C92 C93 163(2) . . . . ?
O32 C91 C92 C93 -15(4) . . . . ?
C91 C92 C93 C94 -176(3) . . . . ?
C91 C92 C93 C95 62(3) . . . . ?
C91 C92 C93 C96 -59(3) . . . . ?
Cr1A O1A C1A O2A 9(5) . . . . ?
Cr1A O1A C1A C2A -171(2) . . . . ?
Cr1A O3A C7A O4A 4(3) . . . . ?
Cr1A O3A C7A C8A -178.3(15) . . . . ?
Cr1A O30A C85A O29A -17(3) . . . . ?
Cr1A O30A C85A C86A 171.6(14) . . . . ?
Cr1A O32A C91A O31A -3(6) . . . . ?
Cr1A O32A C91A C92A -173(2) . . . . ?
Cr2A O2A C1A O1A -12(5) . . . . ?
Cr2A O2A C1A C2A 167.6(17) . . . . ?
Cr2A O4A C7A O3A 5(3) . . . . ?
Cr2A O4A C7A C8A -171.9(12) . . . . ?
Cr2A O5A C13A O6A 9(3) . . . . ?
Cr2A O5A C13A C14A -166.9(14) . . . . ?
Cr2A O7A C19A O8A 17(4) . . . . ?
Cr2A O7A C19A C20A -164.0(18) . . . . ?
Cr3A O6A C13A O5A 9(4) . . . . ?
Cr3A O6A C13A C14A -175.2(15) . . . . ?
Cr3A O8A C19A O7A -25(4) . . . . ?
Cr3A O8A C19A C20A 156(2) . . . . ?
Cr3A O9A C25A O10A 33(3) . . . . ?
Cr3A O9A C25A C26A -154.5(12) . . . . ?
Cr3A O11A C31A O12A -27(4) . . . . ?
Cr3A O11A C31A C32A 159.5(15) . . . . ?
Cr4A O10A C25A O9A -30(3) . . . . ?
Cr4A O10A C25A C26A 157.4(14) . . . . ?
Cr4A O12A C31A O11A 26(4) . . . . ?
Cr4A O12A C31A C32A -161.8(18) . . . . ?
Cr4A O13A C37A O14A 5(6) . . . . ?
Cr4A O13A C37A C38A -177(2) . . . . ?
Cr4A O15A C43A O16A 14(5) . . . . ?
Cr4A O15A C43A C44A -172.5(16) . . . . ?
Cr5A O14A C37A O13A -14(5) . . . . ?
Cr5A O14A C37A C38A 168(2) . . . . ?
Cr5A O16A C43A O15A -27(5) . . . . ?
Cr5A O16A C43A C44A 158.9(18) . . . . ?
Cr5A O17A C49A O18A -13(6) . . . . ?
Cr5A O17A C49A C50A -179(2) . . . . ?
Cr5A O19A C55A O20A 1(7) . . . . ?
Cr5A O19A C55A C56A 179.0(19) . . . . ?
Cr6A O18A C49A O17A 9(6) . . . . ?
Cr6A O18A C49A C50A 176(2) . . . . ?
Cr6A O20A C55A O19A -3(7) . . . . ?
Cr6A O20A C55A C56A 179.5(17) . . . . ?
Cr6A O21A C61A O22A -14(4) . . . . ?
Cr6A O21A C61A C62A 172.4(19) . . . . ?
Cr6A O23A C67A O24A -18(4) . . . . ?
Cr6A O23A C67A C68A 164.1(17) . . . . ?
Cr7A O22A C61A O21A -11(4) . . . . ?
Cr7A O22A C61A C62A 163.1(18) . . . . ?
Cr7A O24A C67A O23A -5(4) . . . . ?
Cr7A O24A C67A C68A 173.0(16) . . . . ?
Cr7A O25A C73A O26A 14(3) . . . . ?
Cr7A O25A C73A C74A -161.6(15) . . . . ?
Cr7A O27A C79A O28A 15(4) . . . . ?
Cr7A O27A C79A C80A -171(2) . . . . ?
Cr8A O26A C73A O25A 8(3) . . . . ?
Cr8A O26A C73A C74A -176.2(11) . . . . ?
Cr8A O28A C79A O27A 11(5) . . . . ?
Cr8A O28A C79A C80A -163(2) . . . . ?
Cr8A O29A C85A O30A 1(3) . . . . ?
Cr8A O29A C85A C86A 173.1(15) . . . . ?
Cr8A O31A C91A O32A -9(5) . . . . ?
Cr8A O31A C91A C92A 162(2) . . . . ?
F1A Cr1A O1A C1A 17(3) . . . . ?
F2A Cr3A F3A Cr4A 144.1(12) . . . . ?
F2A Cr3A O11A C31A -96(2) . . . . ?
F3A Cr3A O11A C31A -9(2) . . . . ?
F3A Cr4A F4A Cr5A -146(2) . . . . ?
F3A Cr4A O15A C43A 114(3) . . . . ?
F4A Cr4A O15A C43A 27(3) . . . . ?
F4A Cr5A O17A C49A 79(8) . . . . ?
F5A Cr5A O17A C49A 26(4) . . . . ?
F6A Cr6A F5A Cr5A -135.2(18) . . . . ?
F7A Cr7A F6A Cr6A 132.2(16) . . . . ?
F8A Cr1A F1A Cr2A 138.4(12) . . . . ?
O1A Cr1A F1A Cr2A -45.3(14) . . . . ?
O1A C1A C2A C3A -90(3) . . . . ?
O2A C1A C2A C3A 90(3) . . . . ?
C1A C2A C3A C4A -68(2) . . . . ?
C1A C2A C3A C5A -178(2) . . . . ?
C1A C2A C3A C6A 48(3) . . . . ?
O3A Cr1A F1A Cr2A 53.8(12) . . . . ?
O3A Cr1A O1A C1A -73(3) . . . . ?
O3A C7A C8A C9A 97.9(19) . . . . ?
O4A C7A C8A C9A -84.6(17) . . . . ?
C7A C8A C9A C10A -53(2) . . . . ?
C7A C8A C9A C11A -174.7(17) . . . . ?
C7A C8A C9A C12A 69(2) . . . . ?
O5A C13A C14A C15A 85(2) . . . . ?
O6A Cr3A O11A C31A 172(2) . . . . ?
O6A C13A C14A C15A -91(2) . . . . ?
C13A C14A C15A C16A -57(2) . . . . ?
C13A C14A C15A C17A -177.9(19) . . . . ?
C13A C14A C15A C18A 65(2) . . . . ?
O7A C19A C20A C21A 179(2) . . . . ?
O8A Cr3A F3A Cr4A -126.9(12) . . . . ?
O8A C19A C20A C21A -2(4) . . . . ?
C19A C20A C21A C22A 166(3) . . . . ?
C19A C20A C21A C23A 50(3) . . . . ?
C19A C20A C21A C24A -70(3) . . . . ?
O9A Cr3A F3A Cr4A -48.4(12) . . . . ?
O9A Cr3A O11A C31A 80(2) . . . . ?
O9A C25A C26A C27A -66(2) . . . . ?
O10A Cr4A O15A C43A -155(3) . . . . ?
O10A C25A C26A C27A 107(2) . . . . ?
C25A C26A C27A C28A -174.5(17) . . . . ?
C25A C26A C27A C29A 73.6(19) . . . . ?
C25A C26A C27A C30A -56(2) . . . . ?
O11A Cr3A F3A Cr4A 54.6(12) . . . . ?
O11A C31A C32A C33A 162(2) . . . . ?
O12A Cr4A F4A Cr5A 130(2) . . . . ?
O12A C31A C32A C33A -11(3) . . . . ?
C31A C32A C33A C34A -173(2) . . . . ?
C31A C32A C33A C35A -58(2) . . . . ?
C31A C32A C33A C36A 68(3) . . . . ?
O13A Cr4A F4A Cr5A 44(2) . . . . ?
O13A Cr4A O15A C43A -67(3) . . . . ?
O13A C37A C38A C39A -20(4) . . . . ?
O14A Cr5A O17A C49A -148(3) . . . . ?
O14A C37A C38A C39A 159(3) . . . . ?
C37A C38A C39A C40A 75(3) . . . . ?
C37A C38A C39A C41A -45(3) . . . . ?
C37A C38A C39A C42A -168(3) . . . . ?
O15A Cr4A F4A Cr5A -55.1(19) . . . . ?
O15A C43A C44A C45A -80(3) . . . . ?
O16A Cr5A O17A C49A 116(4) . . . . ?
O16A C43A C44A C45A 94(3) . . . . ?
C43A C44A C45A C46A 66(2) . . . . ?
C43A C44A C45A C47A -179(2) . . . . ?
C43A C44A C45A C48A -54(3) . . . . ?
O17A C49A C50A C51A 98(3) . . . . ?
O18A Cr6A F5A Cr5A 48(2) . . . . ?
O18A C49A C50A C51A -70(3) . . . . ?
C49A C50A C51A C52A -53(2) . . . . ?
C49A C50A C51A C53A -170(2) . . . . ?
C49A C50A C51A C54A 71(2) . . . . ?
O19A Cr5A O17A C49A -63(4) . . . . ?
O19A C55A C56A C57A -134(3) . . . . ?
O20A Cr6A F5A Cr5A -47.7(19) . . . . ?
O20A C55A C56A C57A 44(4) . . . . ?
C55A C56A C57A C58A 160(2) . . . . ?
C55A C56A C57A C59A -84(2) . . . . ?
C55A C56A C57A C60A 42(2) . . . . ?
O21A C61A C62A C63A 87(2) . . . . ?
O22A Cr7A F6A Cr6A -49.8(16) . . . . ?
O22A C61A C62A C63A -87(3) . . . . ?
C61A C62A C63A C64A -64.1(19) . . . . ?
C61A C62A C63A C65A 175.1(16) . . . . ?
C61A C62A C63A C66A 56.7(19) . . . . ?
O23A Cr6A F5A Cr5A 136.2(18) . . . . ?
O23A C67A C68A C69A 80(2) . . . . ?
O24A Cr7A F6A Cr6A 42.0(16) . . . . ?
O24A C67A C68A C69A -98(3) . . . . ?
C67A C68A C69A C70A 53(3) . . . . ?
C67A C68A C69A C71A 171(2) . . . . ?
C67A C68A C69A C72A -68(3) . . . . ?
O25A C73A C74A C75A 107.2(17) . . . . ?
O26A C73A C74A C75A -68.4(18) . . . . ?
C73A C74A C75A C76A -173.2(14) . . . . ?
C73A C74A C75A C77A 66.5(17) . . . . ?
C73A C74A C75A C78A -54.7(15) . . . . ?
O27A Cr7A F6A Cr6A -137.5(16) . . . . ?
O27A C79A C80A C81A 179(2) . . . . ?
O28A C79A C80A C81A -6(4) . . . . ?
C79A C80A C81A C82A -180(3) . . . . ?
C79A C80A C81A C83A -61(3) . . . . ?
C79A C80A C81A C84A 62(3) . . . . ?
O29A C85A C86A C87A 68(2) . . . . ?
O30A Cr1A O1A C1A -160(3) . . . . ?
O30A C85A C86A C87A -119(2) . . . . ?
C85A C86A C87A C88A 51(2) . . . . ?
C85A C86A C87A C89A 173.3(18) . . . . ?
C85A C86A C87A C90A -70(2) . . . . ?
O31A C91A C92A C93A 169(3) . . . . ?
O32A Cr1A F1A Cr2A -132.3(12) . . . . ?
O32A Cr1A O1A C1A 108(3) . . . . ?
O32A C91A C92A C93A -19(5) . . . . ?
C91A C92A C93A C94A -176(3) . . . . ?
C91A C92A C93A C95A 64(3) . . . . ?
C91A C92A C93A C96A -60(3) . . . . ?
N1A C97A C98A C99A 171(6) . . . . ?
