#------------------------------------------------------------------------------
#$Date: 2017-11-14 12:05:25 +0200 (Tue, 14 Nov 2017) $
#$Revision: 203175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548050.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_1548050
loop_
_publ_author_name
'Jesus Ferrando-Soria'
'Eufemio Moreno Pineda'
'Alessandro Chiesa'
'Antonio Fernandez'
'Samantha A. Magee'
'Stefano Carretta'
'Paolo Santini'
'Inigo J. Vitorica-Yrezabal'
'Floriana Tuna'
'Grigore A. Timco'
'Eric J.L. McInnes'
'Richard E.P. Winpenny'
_publ_section_title
;
 A modular design of molecular qubits to implement universal quantum gates
;
_journal_name_full               'Nature Communications'
_journal_page_first              11377
_journal_paper_doi               10.1038/ncomms11377
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C91 H145 Cr7.04 F8 N3 Ni0.96 O32, C6 H16 N'
_chemical_formula_sum            'C97 H161 Cr7.04 F8 N4 Ni0.96 O32'
_chemical_formula_weight         2469.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 103.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7978(4)
_cell_length_b                   31.2594(11)
_cell_length_c                   24.9128(9)
_cell_measurement_reflns_used    10808
_cell_measurement_temperature    150.06(14)
_cell_measurement_theta_max      27.8250
_cell_measurement_theta_min      3.2070
_cell_volume                     12735.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.06(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
In order to address the missing FCF reflexions, we tried a reduction of beam
 stop mask and it did not yield any significant improvement. Most of those
 missing strong reflections appeared to be very strong and were treated as
 overflows.


#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   31.00   1.0000   10.7400
omega____ theta____ kappa____ phi______ frames
    -      -21.1798    0.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00   12.00   1.0000   10.7400
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000 -150.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0364772000
_diffrn_orient_matrix_UB_12      -0.0036573000
_diffrn_orient_matrix_UB_13      -0.0090853000
_diffrn_orient_matrix_UB_21      0.0231150000
_diffrn_orient_matrix_UB_22      0.0092851000
_diffrn_orient_matrix_UB_23      0.0246470000
_diffrn_orient_matrix_UB_31      0.0040047000
_diffrn_orient_matrix_UB_32      -0.0203713000
_diffrn_orient_matrix_UB_33      0.0128793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44720
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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    1.288
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             5179
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1554
_refine_ls_number_reflns         25814
_refine_ls_number_restraints     445
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0404P)²+14.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17421
_reflns_number_total             25814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms11377-18.cif
_cod_data_source_block           arepw210
_cod_database_code               1548050
_chemical_oxdiff_formula         Cr7Ni1F8O32C90H150
_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.
;
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{Ni1B, Cr1A}
3. Restrained distances
 C93-C92
 1.54 with sigma of 0.02
 C93-C94
 1.54 with sigma of 0.02
 C76A-C73 \\sim C73-C75
 with sigma of 0.02
 C75A-C73 \\sim C73-C74
 with sigma of 0.02
 C74A-C73 \\sim C73-C76
 with sigma of 0.02
 C84-C83 \\sim C83-C84A
 with sigma of 0.02
 C85-C83 \\sim C83-C85A
 with sigma of 0.02
 C86-C83 \\sim C83-C86A
 with sigma of 0.02
 C30-C28 \\sim C28-C30A
 with sigma of 0.02
 C89-C88 \\sim C88-C89A
 with sigma of 0.02
 C90-C88 \\sim C88-C90A
 with sigma of 0.02
 C91-C88 \\sim C88-C91A
 with sigma of 0.02
 C39-C38 \\sim C38-C39A
 with sigma of 0.02
 C41A-C38 \\sim C38-C41
 with sigma of 0.02
 C40-C38 \\sim C38-C40A
 with sigma of 0.02
 C29-C28 \\sim C28-C29A
 with sigma of 0.02
 C71A-C68 \\sim C68-C71
 with sigma of 0.02
 C70A-C68 \\sim C68-C70
 with sigma of 0.02
 C69A-C68 \\sim C68-C69
 with sigma of 0.02
 C68-C69 \\sim C68-C70 \\sim C68-C71
 with sigma of 0.02
 C69-C70 \\sim C69-C71 \\sim C70-C71
 with sigma of 0.02
 C69A-C70A \\sim C69A-C71A \\sim C70A-C71A
 with sigma of 0.02
 C68-C69A \\sim C68-C70A \\sim C68-C71A
 with sigma of 0.02
 C95-N4 \\sim N4-C94
 with sigma of 0.02
 C31-C28 \\sim C28-C31A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C69 \\sim C69A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C70 \\sim C70A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Ni1B) = Uanis(Cr1A)
Uanis(Ni1B) = Uanis(Cr1A)
Uanis(Ni1A) = Uanis(Cr1)
5. Rigid body (RIGU) restrains
 C75, C73, C74, C76, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75A, C74A, C76A, C73, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85A, C83, C86A, C84A, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, C83, C85, C84, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90A, C88, C91A, C89A, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90, C88, C91, C89, F7, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C38, C40, C41, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40A, C41A, C38, C39A, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C31A, C30A, C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C68, C71, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70A, C68, C71A, C69A, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C96, C95, N4, C94, C93, C92
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C28, C29, C30, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C54, C55, C53, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Cr1)+Sof(Ni1A)]+1*[Sof(Cr1A)+Sof(Ni1B)]=1 with esd of 0.01
 Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(1)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=Sof(H85D)=Sof(H85E)=
 Sof(H85F)=1-FVAR(2)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 FVAR(2)
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(3)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(3)
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(4)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(4)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(5)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(5)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(6)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(6)
 Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=
 Sof(H90F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=1-FVAR(7)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(7)
 Sof(Ni1A)=1-FVAR(8)
 Sof(Cr1)=FVAR(8)
 Sof(Ni1B)=1-FVAR(9)
 Sof(Cr1A)=FVAR(9)
 Sof(H95C)=Sof(H95D)=Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C96A)=Sof(H96C)=
 Sof(H96D)=1-FVAR(10)
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=FVAR(10)
7.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C95(H95C,H95D),
 C96(H96A,H96B), C96A(H96C,H96D)
7.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30A(H30D,
 H30E,H30F), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C39(H39A,H39B,H39C),
 C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C41(H41A,H41B,
 H41C), C41A(H41D,H41E,H41F), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F),
 C70(H70A,H70B,H70C), C70A(H70D,H70E,H70F), C71(H71A,H71B,H71C), C71A(H71D,H71E,
 H71F), C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F), C75(H75A,H75B,H75C),
 C75A(H75D,H75E,H75F), C76(H76A,H76B,H76C), C76A(H76D,H76E,H76F), C84(H84A,H84B,
 H84C), C84A(H84D,H84E,H84F), C85(H85A,H85B,H85C), C85A(H85D,H85E,H85F),
 C86(H86A,H86B,H86C), C86A(H86D,H86E,H86F), C89(H89A,H89B,H89C), C89A(H89D,H89E,
 H89F), C90(H90A,H90B,H90C), C90A(H90D,H90E,H90F), C91(H91A,H91B,H91C),
 C91A(H91D,H91E,H91F), C97(H97A,H97B,H97C), C97(H97D,H97E,H97F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C92(H92A,H92B,H92C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.55989(3) 0.42463(2) 0.20473(2) 0.02115(19) Uani 0.707(9) 1 d . . P .
.
Cr1 Cr 0.5788(11) 0.3359(7) 0.2823(8) 0.0198(6) Uani 0.333(9) 1 d . . P . .
Cr2 Cr 0.89921(3) 0.50604(2) 0.20158(2) 0.02331(14) Uani 1 1 d . . . . .
Cr3 Cr 0.69239(3) 0.50216(2) 0.18540(2) 0.02253(14) Uani 1 1 d . . . . .
Cr4 Cr 1.05769(3) 0.44736(2) 0.27638(2) 0.02310(14) Uani 1 1 d . . . . .
Cr5 Cr 1.07259(3) 0.35685(2) 0.35406(3) 0.02790(15) Uani 1 1 d . . . . .
Cr6 Cr 0.93827(3) 0.28437(2) 0.38299(2) 0.02560(14) Uani 1 1 d . . . . .
Cr7 Cr 0.73246(3) 0.28206(2) 0.36739(3) 0.02831(15) Uani 1 1 d . . . . .
F1 F 0.62024(11) 0.37448(6) 0.23793(8) 0.0223(4) Uani 1 1 d . . . . .
F2 F 0.66449(11) 0.45630(6) 0.22775(7) 0.0216(4) Uani 1 1 d . . . . .
F3 F 0.79878(11) 0.47476(6) 0.19211(8) 0.0232(5) Uani 1 1 d . . . . .
F4 F 0.94757(11) 0.46898(6) 0.26262(8) 0.0228(4) Uani 1 1 d . . . . .
F5 F 1.01996(11) 0.39151(6) 0.29188(8) 0.0223(4) Uani 1 1 d . . . . .
F6 F 0.96812(11) 0.34190(6) 0.36735(8) 0.0241(5) Uani 1 1 d . . . . .
F7 F 0.83018(11) 0.29587(6) 0.34076(8) 0.0232(5) Uani 1 1 d . . . . .
F8 F 0.68615(11) 0.33283(6) 0.33279(8) 0.0247(5) Uani 1 1 d . . . . .
O1 O 0.55167(14) 0.38318(8) 0.33124(10) 0.0240(6) Uani 1 1 d . . . . .
O2 O 0.54068(14) 0.44180(8) 0.27727(9) 0.0232(6) Uani 1 1 d . . . . .
O3 O 0.46629(15) 0.33301(8) 0.23081(10) 0.0299(6) Uani 1 1 d . . . . .
O4 O 0.45996(15) 0.39178(9) 0.17823(11) 0.0318(6) Uani 1 1 d . . . . .
O5 O 0.49968(15) 0.47673(8) 0.17412(10) 0.0287(6) Uani 1 1 d . . . . .
O6 O 0.58884(15) 0.53080(8) 0.18133(11) 0.0313(6) Uani 1 1 d . . . . .
O7 O 0.59097(16) 0.41096(8) 0.13406(10) 0.0311(6) Uani 1 1 d . . . . .
O8 O 0.65337(15) 0.47099(9) 0.11668(10) 0.0295(6) Uani 1 1 d . . . . .
O9 O 0.73596(15) 0.53470(8) 0.25357(11) 0.0321(6) Uani 1 1 d . . . . .
O10 O 0.86697(14) 0.54623(8) 0.25278(11) 0.0299(6) Uani 1 1 d . . . . .
O11 O 0.72131(15) 0.54909(9) 0.14111(11) 0.0344(7) Uani 1 1 d . . . . .
O12 O 0.85308(15) 0.54276(9) 0.13892(11) 0.0349(7) Uani 1 1 d . . . . .
O13 O 0.99869(15) 0.53992(9) 0.21127(11) 0.0342(7) Uani 1 1 d . . . . .
O14 O 1.10041(16) 0.50366(9) 0.26460(13) 0.0452(8) Uani 1 1 d . . . . .
O15 O 0.93780(15) 0.46830(9) 0.14971(10) 0.0343(7) Uani 1 1 d . . . . .
O16 O 1.04491(17) 0.43291(10) 0.19846(11) 0.0391(7) Uani 1 1 d . . . . .
O17 O 1.07608(17) 0.46370(8) 0.35369(11) 0.0380(7) Uani 1 1 d . . . . .
O18 O 1.0781(2) 0.40519(10) 0.40392(11) 0.0509(9) Uani 1 1 d . . . . .
O19 O 1.16980(15) 0.42682(9) 0.28825(12) 0.0395(7) Uani 1 1 d . . . . .
O20 O 1.17981(16) 0.37114(10) 0.34336(15) 0.0573(10) Uani 1 1 d . . . . .
O21 O 1.12933(17) 0.32395(10) 0.41854(14) 0.0577(10) Uani 1 1 d . . . . .
O22 O 1.04704(16) 0.27109(10) 0.42726(12) 0.0439(8) Uani 1 1 d . . . . .
O23 O 1.06942(18) 0.30766(9) 0.30576(13) 0.0445(8) Uani 1 1 d . . . . .
O24 O 0.96990(16) 0.26400(9) 0.31610(12) 0.0378(7) Uani 1 1 d . . . . .
O25 O 0.91141(16) 0.30410(10) 0.45092(10) 0.0385(7) Uani 1 1 d . . . . .
O26 O 0.77748(16) 0.31480(11) 0.43568(11) 0.0448(8) Uani 1 1 d . . . . .
O27 O 0.90990(16) 0.22561(9) 0.39776(12) 0.0419(8) Uani 1 1 d . . . . .
O28 O 0.78165(16) 0.23002(10) 0.40530(13) 0.0456(8) Uani 1 1 d . . . . .
O29 O 0.63738(17) 0.26924(11) 0.39572(13) 0.0534(9) Uani 1 1 d . . . . .
O30 O 0.52966(15) 0.29439(9) 0.33448(12) 0.0355(7) Uani 1 1 d . . . . .
O31 O 0.69553(16) 0.24780(8) 0.30183(12) 0.0394(7) Uani 1 1 d . . . . .
O32 O 0.60587(16) 0.28616(8) 0.24035(10) 0.0338(7) Uani 1 1 d . . . . .
N1 N 0.59261(18) 0.50416(10) 0.46599(12) 0.0261(7) Uani 1 1 d . . . . .
N2 N 0.6079(2) 0.40269(12) 0.53434(14) 0.0404(9) Uani 1 1 d . . . . .
N3 N 0.5727(2) 0.58591(11) 0.36193(14) 0.0365(8) Uani 1 1 d . . . . .
C1 C 0.55083(19) 0.42299(12) 0.32332(15) 0.0219(8) Uani 1 1 d . . . . .
C2 C 0.5639(2) 0.45154(12) 0.37319(14) 0.0212(8) Uani 1 1 d . . . . .
C3 C 0.5673(2) 0.49574(12) 0.36771(15) 0.0251(8) Uani 1 1 d . . . . .
H3 H 0.5606 0.5082 0.3331 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5757(2) 0.43413(12) 0.42591(15) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.5737 0.4047 0.4308 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5810(2) 0.52109(12) 0.41522(15) 0.0266(9) Uani 1 1 d . . . . .
C6 C 0.5905(2) 0.46140(12) 0.47101(14) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.6046(2) 0.44491(13) 0.52850(15) 0.0292(9) Uani 1 1 d . . . . .
C8 C 0.6141(2) 0.47239(15) 0.57289(16) 0.0369(10) Uani 1 1 d . . . . .
H8 H 0.6114 0.5018 0.5672 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6278(3) 0.45615(17) 0.62554(17) 0.0441(12) Uani 1 1 d . . . . .
H9 H 0.6344 0.4742 0.6559 0.053 Uiso 1 1 calc R . . . .
C10 C 0.6314(3) 0.41284(17) 0.63202(18) 0.0484(12) Uani 1 1 d . . . . .
H10 H 0.6407 0.4007 0.6670 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6212(3) 0.38747(17) 0.58614(19) 0.0516(13) Uani 1 1 d . . . . .
H11 H 0.6235 0.3580 0.5911 0.062 Uiso 1 1 calc R . . . .
C12 C 0.5833(2) 0.56873(13) 0.41230(16) 0.0302(9) Uani 1 1 d . . . . .
C13 C 0.5952(3) 0.59337(14) 0.45947(18) 0.0405(11) Uani 1 1 d . . . . .
H13 H 0.6023 0.5805 0.4939 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5964(3) 0.63773(15) 0.4549(2) 0.0523(13) Uani 1 1 d . . . . .
H14 H 0.6038 0.6550 0.4861 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5866(3) 0.65545(15) 0.4036(2) 0.0509(13) Uani 1 1 d . . . . .
H15 H 0.5878 0.6850 0.3991 0.061 Uiso 1 1 calc R . . . .
C16 C 0.5749(3) 0.62856(14) 0.3589(2) 0.0435(11) Uani 1 1 d . . . . .
H16 H 0.5680 0.6409 0.3241 0.052 Uiso 1 1 calc R . . . .
C17 C 0.4384(2) 0.35447(13) 0.18809(15) 0.0269(9) Uani 1 1 d . . . . .
C18 C 0.3717(2) 0.33381(15) 0.14233(18) 0.0428(11) Uani 1 1 d . . . . .
C19 C 0.2997(3) 0.3642(2) 0.1263(2) 0.0774(19) Uani 1 1 d . . . . .
H19A H 0.2748 0.3679 0.1570 0.116 Uiso 1 1 calc GR . . . .
H19B H 0.2604 0.3525 0.0957 0.116 Uiso 1 1 calc GR . . . .
H19C H 0.3185 0.3913 0.1160 0.116 Uiso 1 1 calc GR . . . .
C20 C 0.4100(3) 0.3279(2) 0.0929(2) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.4268 0.3552 0.0816 0.120 Uiso 1 1 calc GR . . . .
H20B H 0.3707 0.3153 0.0630 0.120 Uiso 1 1 calc GR . . . .
H20C H 0.4568 0.3094 0.1029 0.120 Uiso 1 1 calc GR . . . .
C21 C 0.3467(4) 0.29070(18) 0.1608(2) 0.082(2) Uani 1 1 d . . . . .
H21A H 0.3947 0.2739 0.1751 0.123 Uiso 1 1 calc GR . . . .
H21B H 0.3127 0.2762 0.1300 0.123 Uiso 1 1 calc GR . . . .
H21C H 0.3170 0.2947 0.1891 0.123 Uiso 1 1 calc GR . . . .
C22 C 0.5176(2) 0.51566(12) 0.17629(14) 0.0250(8) Uani 1 1 d . . . . .
C23 C 0.4478(2) 0.54781(13) 0.17454(15) 0.0301(9) Uani 1 1 d . . . . .
C24 C 0.4339(3) 0.54897(17) 0.23345(18) 0.0527(13) Uani 1 1 d . . . . .
H24A H 0.4213 0.5207 0.2441 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.3892 0.5678 0.2346 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.4825 0.5591 0.2584 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.3703(3) 0.53136(17) 0.13523(19) 0.0554(14) Uani 1 1 d . . . . .
H25A H 0.3798 0.5288 0.0988 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.3263 0.5511 0.1346 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.3561 0.5039 0.1475 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.4704(3) 0.59196(14) 0.1577(2) 0.0530(13) Uani 1 1 d . . . . .
H26A H 0.5177 0.6021 0.1840 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.4256 0.6112 0.1567 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.4824 0.5905 0.1219 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.6223(2) 0.43430(14) 0.10421(16) 0.0304(9) Uani 1 1 d . . . . .
C28 C 0.6219(3) 0.41875(18) 0.04570(18) 0.0523(12) Uani 1 1 d . . . . .
C29 C 0.7003(9) 0.4345(6) 0.0314(7) 0.068(4) Uani 0.73(3) 1 d . . P A 1
H29A H 0.7466 0.4232 0.0575 0.102 Uiso 0.73(3) 1 calc R . P A 1
H29B H 0.7019 0.4250 -0.0050 0.102 Uiso 0.73(3) 1 calc R . P A 1
H29C H 0.7018 0.4652 0.0326 0.102 Uiso 0.73(3) 1 calc R . P A 1
C29A C 0.692(2) 0.4271(15) 0.0190(16) 0.055(7) Uani 0.27(3) 1 d . . P A 2
H29D H 0.7149 0.4548 0.0300 0.082 Uiso 0.27(3) 1 calc R . P A 2
H29E H 0.7331 0.4056 0.0302 0.082 Uiso 0.27(3) 1 calc R . P A 2
H29F H 0.6727 0.4264 -0.0204 0.082 Uiso 0.27(3) 1 calc R . P A 2
C30 C 0.6261(10) 0.3688(2) 0.0472(5) 0.074(3) Uani 0.73(3) 1 d . . P A 1
H30A H 0.6775 0.3599 0.0700 0.111 Uiso 0.73(3) 1 calc R . P A 1
H30B H 0.5822 0.3578 0.0621 0.111 Uiso 0.73(3) 1 calc R . P A 1
H30C H 0.6210 0.3580 0.0105 0.111 Uiso 0.73(3) 1 calc R . P A 1
C30A C 0.581(3) 0.3756(8) 0.0311(11) 0.068(7) Uani 0.27(3) 1 d . . P A 2
H30D H 0.5368 0.3725 0.0495 0.102 Uiso 0.27(3) 1 calc R . P A 2
H30E H 0.5596 0.3740 -0.0080 0.102 Uiso 0.27(3) 1 calc R . P A 2
H30F H 0.6200 0.3532 0.0426 0.102 Uiso 0.27(3) 1 calc R . P A 2
C31 C 0.5406(8) 0.4327(7) 0.0097(5) 0.108(5) Uani 0.73(3) 1 d . . P A 1
H31A H 0.4968 0.4205 0.0235 0.162 Uiso 0.73(3) 1 calc R . P A 1
H31B H 0.5368 0.4633 0.0102 0.162 Uiso 0.73(3) 1 calc R . P A 1
H31C H 0.5369 0.4232 -0.0275 0.162 Uiso 0.73(3) 1 calc R . P A 1
C31A C 0.5586(14) 0.4517(8) 0.0101(11) 0.050(5) Uani 0.27(3) 1 d . . P A 2
H31D H 0.5080 0.4508 0.0218 0.075 Uiso 0.27(3) 1 calc R . P A 2
H31E H 0.5808 0.4801 0.0151 0.075 Uiso 0.27(3) 1 calc R . P A 2
H31F H 0.5488 0.4441 -0.0282 0.075 Uiso 0.27(3) 1 calc R . P A 2
C32 C 0.8032(2) 0.55385(12) 0.26978(15) 0.0256(8) Uani 1 1 d . . . . .
C33 C 0.8056(3) 0.58966(14) 0.31134(18) 0.0396(11) Uani 1 1 d . . . . .
C34 C 0.8920(3) 0.60748(19) 0.3310(2) 0.0767(19) Uani 1 1 d . . . . .
H34A H 0.9273 0.5856 0.3505 0.115 Uiso 1 1 calc GR . . . .
H34B H 0.8911 0.6313 0.3551 0.115 Uiso 1 1 calc GR . . . .
H34C H 0.9121 0.6167 0.2998 0.115 Uiso 1 1 calc GR . . . .
C35 C 0.7745(3) 0.57307(18) 0.36003(19) 0.0625(15) Uani 1 1 d . . . . .
H35A H 0.7206 0.5614 0.3472 0.094 Uiso 1 1 calc GR . . . .
H35B H 0.7726 0.5961 0.3852 0.094 Uiso 1 1 calc GR . . . .
H35C H 0.8106 0.5512 0.3786 0.094 Uiso 1 1 calc GR . . . .
C36 C 0.7471(3) 0.62455(16) 0.2820(2) 0.0645(15) Uani 1 1 d . . . . .
H36A H 0.7659 0.6350 0.2508 0.097 Uiso 1 1 calc GR . . . .
H36B H 0.7458 0.6477 0.3071 0.097 Uiso 1 1 calc GR . . . .
H36C H 0.6932 0.6128 0.2698 0.097 Uiso 1 1 calc GR . . . .
C37 C 0.7822(2) 0.55848(13) 0.12234(16) 0.0314(9) Uani 1 1 d . . . . .
C38 C 0.7694(3) 0.59077(16) 0.0751(2) 0.0516(12) Uani 1 1 d . . . . .
C39 C 0.7222(7) 0.5659(4) 0.0240(3) 0.110(4) Uani 0.717(9) 1 d . . P B 1
H39A H 0.7549 0.5424 0.0166 0.165 Uiso 0.717(9) 1 calc R . P B 1
H39B H 0.6719 0.5553 0.0309 0.165 Uiso 0.717(9) 1 calc R . P B 1
H39C H 0.7106 0.5847 -0.0074 0.165 Uiso 0.717(9) 1 calc R . P B 1
C39A C 0.8200(15) 0.5782(8) 0.0350(8) 0.078(6) Uani 0.283(9) 1 d . . P B 2
H39D H 0.8760 0.5746 0.0544 0.117 Uiso 0.283(9) 1 calc R . P B 2
H39E H 0.7998 0.5518 0.0174 0.117 Uiso 0.283(9) 1 calc R . P B 2
H39F H 0.8167 0.6001 0.0077 0.117 Uiso 0.283(9) 1 calc R . P B 2
C40 C 0.7178(7) 0.6266(3) 0.0851(5) 0.104(4) Uani 0.717(9) 1 d . . P B 1
H40A H 0.6684 0.6156 0.0932 0.156 Uiso 0.717(9) 1 calc R . P B 1
H40B H 0.7468 0.6431 0.1159 0.156 Uiso 0.717(9) 1 calc R . P B 1
H40C H 0.7044 0.6444 0.0529 0.156 Uiso 0.717(9) 1 calc R . P B 1
C40A C 0.6821(9) 0.5974(9) 0.0509(9) 0.073(6) Uani 0.283(9) 1 d . . P B 2
H40D H 0.6549 0.6053 0.0794 0.109 Uiso 0.283(9) 1 calc R . P B 2
H40E H 0.6756 0.6198 0.0239 0.109 Uiso 0.283(9) 1 calc R . P B 2
H40F H 0.6587 0.5714 0.0337 0.109 Uiso 0.283(9) 1 calc R . P B 2
C41 C 0.8484(5) 0.6049(3) 0.0621(4) 0.084(3) Uani 0.717(9) 1 d . . P B 1
H41A H 0.8792 0.5802 0.0560 0.126 Uiso 0.717(9) 1 calc R . P B 1
H41B H 0.8370 0.6224 0.0296 0.126 Uiso 0.717(9) 1 calc R . P B 1
H41C H 0.8794 0.6211 0.0925 0.126 Uiso 0.717(9) 1 calc R . P B 1
C41A C 0.8103(17) 0.6313(6) 0.1054(9) 0.091(6) Uani 0.283(9) 1 d . . P B 2
H41D H 0.8672 0.6257 0.1206 0.136 Uiso 0.283(9) 1 calc R . P B 2
H41E H 0.8050 0.6546 0.0798 0.136 Uiso 0.283(9) 1 calc R . P B 2
H41F H 0.7840 0.6386 0.1346 0.136 Uiso 0.283(9) 1 calc R . P B 2
C42 C 1.0698(2) 0.53688(12) 0.24071(15) 0.0262(8) Uani 1 1 d . . . . .
C43 C 1.1238(2) 0.57660(13) 0.24777(17) 0.0349(10) Uani 1 1 d . . . . .
C44 C 1.1397(3) 0.58978(16) 0.3084(2) 0.0579(14) Uani 1 1 d . . . . .
H44A H 1.0886 0.5960 0.3179 0.087 Uiso 1 1 calc GR . . . .
H44B H 1.1738 0.6148 0.3142 0.087 Uiso 1 1 calc GR . . . .
H44C H 1.1667 0.5669 0.3311 0.087 Uiso 1 1 calc GR . . . .
C45 C 1.0799(3) 0.61287(15) 0.2115(2) 0.0624(16) Uani 1 1 d . . . . .
H45A H 1.0680 0.6041 0.1736 0.094 Uiso 1 1 calc GR . . . .
H45B H 1.1144 0.6377 0.2161 0.094 Uiso 1 1 calc GR . . . .
H45C H 1.0299 0.6196 0.2221 0.094 Uiso 1 1 calc GR . . . .
C46 C 1.2040(3) 0.56518(15) 0.2317(2) 0.0502(13) Uani 1 1 d . . . . .
H46A H 1.2296 0.5417 0.2539 0.075 Uiso 1 1 calc GR . . . .
H46B H 1.2399 0.5895 0.2377 0.075 Uiso 1 1 calc GR . . . .
H46C H 1.1928 0.5572 0.1935 0.075 Uiso 1 1 calc GR . . . .
C47 C 1.0007(2) 0.44621(12) 0.15372(15) 0.0272(9) Uani 1 1 d . . . . .
C48 C 1.0292(3) 0.43571(15) 0.10144(17) 0.0418(11) Uani 1 1 d . . . . .
C49 C 0.9656(3) 0.44853(18) 0.05032(18) 0.0606(15) Uani 1 1 d . . . . .
H49A H 0.9159 0.4330 0.0491 0.091 Uiso 1 1 calc GR . . . .
H49B H 0.9856 0.4421 0.0181 0.091 Uiso 1 1 calc GR . . . .
H49C H 0.9551 0.4787 0.0515 0.091 Uiso 1 1 calc GR . . . .
C50 C 1.1084(4) 0.4614(2) 0.1053(2) 0.094(2) Uani 1 1 d . . . . .
H50A H 1.0970 0.4914 0.1072 0.140 Uiso 1 1 calc GR . . . .
H50B H 1.1297 0.4559 0.0734 0.140 Uiso 1 1 calc GR . . . .
H50C H 1.1480 0.4531 0.1379 0.140 Uiso 1 1 calc GR . . . .
C51 C 1.0467(4) 0.38767(18) 0.1000(2) 0.0733(18) Uani 1 1 d . . . . .
H51A H 1.0864 0.3797 0.1327 0.110 Uiso 1 1 calc GR . . . .
H51B H 1.0677 0.3812 0.0681 0.110 Uiso 1 1 calc GR . . . .
H51C H 0.9971 0.3719 0.0982 0.110 Uiso 1 1 calc GR . . . .
C52 C 1.0871(2) 0.44423(13) 0.39857(15) 0.0270(9) Uani 1 1 d . . . . .
C53 C 1.1167(3) 0.46993(15) 0.45127(17) 0.0422(11) Uani 1 1 d . . . . .
C54 C 1.0965(5) 0.51572(19) 0.4414(2) 0.105(3) Uani 1 1 d . . . . .
H54A H 1.1252 0.5269 0.4153 0.158 Uiso 1 1 calc GR . . . .
H54B H 1.1126 0.5312 0.4755 0.158 Uiso 1 1 calc GR . . . .
H54C H 1.0387 0.5188 0.4272 0.158 Uiso 1 1 calc GR . . . .
C55 C 1.2077(3) 0.4612(3) 0.4700(3) 0.115(3) Uani 1 1 d . . . . .
H55A H 1.2171 0.4309 0.4708 0.172 Uiso 1 1 calc GR . . . .
H55B H 1.2277 0.4728 0.5063 0.172 Uiso 1 1 calc GR . . . .
H55C H 1.2358 0.4744 0.4448 0.172 Uiso 1 1 calc GR . . . .
C56 C 1.0761(4) 0.4533(2) 0.4956(2) 0.0726(17) Uani 1 1 d . . . . .
H56A H 1.0178 0.4549 0.4827 0.109 Uiso 1 1 calc GR . . . .
H56B H 1.0928 0.4704 0.5282 0.109 Uiso 1 1 calc GR . . . .
H56C H 1.0920 0.4241 0.5038 0.109 Uiso 1 1 calc GR . . . .
C57 C 1.2090(2) 0.39706(12) 0.31459(15) 0.0256(8) Uani 1 1 d . . . . .
C58 C 1.2988(2) 0.39218(14) 0.31544(17) 0.0355(10) Uani 1 1 d . . . . .
C59 C 1.3468(3) 0.3990(2) 0.3748(2) 0.082(2) Uani 1 1 d . . . . .
H59A H 1.3426 0.4285 0.3849 0.123 Uiso 1 1 calc GR . . . .
H59B H 1.4032 0.3919 0.3777 0.123 Uiso 1 1 calc GR . . . .
H59C H 1.3247 0.3811 0.3991 0.123 Uiso 1 1 calc GR . . . .
C60 C 1.3246(3) 0.42379(17) 0.2762(2) 0.0564(14) Uani 1 1 d . . . . .
H60A H 1.2899 0.4206 0.2400 0.085 Uiso 1 1 calc GR . . . .
H60B H 1.3803 0.4183 0.2747 0.085 Uiso 1 1 calc GR . . . .
H60C H 1.3200 0.4524 0.2891 0.085 Uiso 1 1 calc GR . . . .
C61 C 1.3122(3) 0.34609(17) 0.2988(3) 0.0732(17) Uani 1 1 d . . . . .
H61A H 1.2954 0.3267 0.3240 0.110 Uiso 1 1 calc GR . . . .
H61B H 1.3692 0.3418 0.2999 0.110 Uiso 1 1 calc GR . . . .
H61C H 1.2806 0.3409 0.2622 0.110 Uiso 1 1 calc GR . . . .
C62 C 1.1121(2) 0.29148(13) 0.44166(16) 0.0321(9) Uani 1 1 d . . . . .
C63 C 1.1769(3) 0.27441(15) 0.4906(2) 0.0498(13) Uani 1 1 d . . . . .
C64 C 1.1901(3) 0.3088(2) 0.5350(2) 0.080(2) Uani 1 1 d . . . . .
H64A H 1.2047 0.3352 0.5200 0.121 Uiso 1 1 calc GR . . . .
H64B H 1.2334 0.3002 0.5654 0.121 Uiso 1 1 calc GR . . . .
H64C H 1.1407 0.3127 0.5475 0.121 Uiso 1 1 calc GR . . . .
C65 C 1.2548(3) 0.2674(2) 0.4719(3) 0.088(2) Uani 1 1 d . . . . .
H65A H 1.2455 0.2469 0.4425 0.132 Uiso 1 1 calc GR . . . .
H65B H 1.2962 0.2568 0.5022 0.132 Uiso 1 1 calc GR . . . .
H65C H 1.2725 0.2939 0.4592 0.132 Uiso 1 1 calc GR . . . .
C66 C 1.1463(4) 0.2332(2) 0.5117(3) 0.104(3) Uani 1 1 d . . . . .
H66A H 1.0975 0.2391 0.5244 0.156 Uiso 1 1 calc GR . . . .
H66B H 1.1876 0.2221 0.5416 0.156 Uiso 1 1 calc GR . . . .
H66C H 1.1344 0.2126 0.4824 0.156 Uiso 1 1 calc GR . . . .
C67 C 1.0268(2) 0.27480(13) 0.29424(16) 0.0306(9) Uani 1 1 d . . . . .
C68 C 1.0497(3) 0.24387(17) 0.2527(2) 0.0624(15) Uani 1 1 d . . . . .
C69 C 1.0820(13) 0.2695(6) 0.2098(6) 0.130(6) Uani 0.76(3) 1 d . . P C 1
H69A H 1.0393 0.2875 0.1895 0.194 Uiso 0.76(3) 1 calc R . P C 1
H69B H 1.1273 0.2868 0.2281 0.194 Uiso 0.76(3) 1 calc R . P C 1
H69C H 1.0997 0.2502 0.1849 0.194 Uiso 0.76(3) 1 calc R . P C 1
C69A C 1.1148(18) 0.2608(11) 0.2251(14) 0.078(7) Uani 0.24(3) 1 d . . P C 2
H69D H 1.1590 0.2726 0.2525 0.117 Uiso 0.24(3) 1 calc R . P C 2
H69E H 1.1349 0.2379 0.2062 0.117 Uiso 0.24(3) 1 calc R . P C 2
H69F H 1.0918 0.2826 0.1991 0.117 Uiso 0.24(3) 1 calc R . P C 2
C70 C 1.1141(12) 0.2149(6) 0.2860(7) 0.161(8) Uani 0.76(3) 1 d . . P C 1
H70A H 1.1608 0.2315 0.3035 0.241 Uiso 0.76(3) 1 calc R . P C 1
H70B H 1.0924 0.2005 0.3136 0.241 Uiso 0.76(3) 1 calc R . P C 1
H70C H 1.1301 0.1941 0.2621 0.241 Uiso 0.76(3) 1 calc R . P C 1
C70A C 1.0888(19) 0.2060(9) 0.2910(15) 0.061(6) Uani 0.24(3) 1 d . . P C 2
H70D H 1.0491 0.1945 0.3093 0.091 Uiso 0.24(3) 1 calc R . P C 2
H70E H 1.1062 0.1841 0.2692 0.091 Uiso 0.24(3) 1 calc R . P C 2
H70F H 1.1350 0.2163 0.3180 0.091 Uiso 0.24(3) 1 calc R . P C 2
C71 C 0.9738(7) 0.2187(5) 0.2239(6) 0.072(3) Uani 0.76(3) 1 d . . P C 1
H71A H 0.9340 0.2380 0.2031 0.109 Uiso 0.76(3) 1 calc R . P C 1
H71B H 0.9887 0.1980 0.1995 0.109 Uiso 0.76(3) 1 calc R . P C 1
H71C H 0.9510 0.2044 0.2510 0.109 Uiso 0.76(3) 1 calc R . P C 1
C71A C 0.979(2) 0.2251(14) 0.2098(12) 0.055(7) Uani 0.24(3) 1 d . . P C 2
H71D H 0.9382 0.2144 0.2277 0.083 Uiso 0.24(3) 1 calc R . P C 2
H71E H 0.9557 0.2468 0.1838 0.083 Uiso 0.24(3) 1 calc R . P C 2
H71F H 0.9988 0.2020 0.1909 0.083 Uiso 0.24(3) 1 calc R . P C 2
C72 C 0.8479(2) 0.31655(13) 0.46536(15) 0.0318(9) Uani 1 1 d . . . . .
C73 C 0.8574(3) 0.33320(17) 0.52402(18) 0.0517(12) Uani 1 1 d . . . . .
C74 C 0.7886(9) 0.3610(6) 0.5304(8) 0.069(5) Uani 0.465(15) 1 d . . P D 1
H74A H 0.7833 0.3845 0.5049 0.104 Uiso 0.465(15) 1 calc R . P D 1
H74B H 0.7389 0.3447 0.5230 0.104 Uiso 0.465(15) 1 calc R . P D 1
H74C H 0.7991 0.3719 0.5673 0.104 Uiso 0.465(15) 1 calc R . P D 1
C74A C 0.8062(11) 0.3030(5) 0.5529(5) 0.087(5) Uani 0.535(15) 1 d . . P D 2
H74D H 0.7504 0.3028 0.5324 0.131 Uiso 0.535(15) 1 calc R . P D 2
H74E H 0.8280 0.2745 0.5543 0.131 Uiso 0.535(15) 1 calc R . P D 2
H74F H 0.8087 0.3130 0.5896 0.131 Uiso 0.535(15) 1 calc R . P D 2
C75 C 0.9375(7) 0.3607(5) 0.5379(7) 0.065(4) Uani 0.465(15) 1 d . . P D 1
H75A H 0.9831 0.3434 0.5341 0.097 Uiso 0.465(15) 1 calc R . P D 1
H75B H 0.9321 0.3845 0.5130 0.097 Uiso 0.465(15) 1 calc R . P D 1
H75C H 0.9463 0.3710 0.5751 0.097 Uiso 0.465(15) 1 calc R . P D 1
C75A C 0.8140(11) 0.3764(4) 0.5213(7) 0.078(4) Uani 0.535(15) 1 d . . P D 2
H75D H 0.7591 0.3737 0.4996 0.117 Uiso 0.535(15) 1 calc R . P D 2
H75E H 0.8126 0.3855 0.5579 0.117 Uiso 0.535(15) 1 calc R . P D 2
H75F H 0.8429 0.3972 0.5047 0.117 Uiso 0.535(15) 1 calc R . P D 2
C76 C 0.8747(15) 0.2946(4) 0.5610(5) 0.088(5) Uani 0.465(15) 1 d . . P D 1
H76A H 0.9201 0.2791 0.5533 0.133 Uiso 0.465(15) 1 calc R . P D 1
H76B H 0.8876 0.3037 0.5988 0.133 Uiso 0.465(15) 1 calc R . P D 1
H76C H 0.8273 0.2765 0.5545 0.133 Uiso 0.465(15) 1 calc R . P D 1
C76A C 0.9442(7) 0.3329(8) 0.5568(5) 0.101(5) Uani 0.535(15) 1 d . . P D 2
H76D H 0.9463 0.3437 0.5932 0.152 Uiso 0.535(15) 1 calc R . P D 2
H76E H 0.9649 0.3041 0.5593 0.152 Uiso 0.535(15) 1 calc R . P D 2
H76F H 0.9770 0.3506 0.5390 0.152 Uiso 0.535(15) 1 calc R . P D 2
C77 C 0.8477(2) 0.21117(12) 0.41198(15) 0.0277(9) Uani 1 1 d . . . . .
C78 C 0.8547(3) 0.16731(13) 0.43897(17) 0.0342(10) Uani 1 1 d . . . . .
C79 C 0.8394(3) 0.17345(16) 0.49695(19) 0.0581(14) Uani 1 1 d . . . . .
H79A H 0.8801 0.1923 0.5178 0.087 Uiso 1 1 calc GR . . . .
H79B H 0.8424 0.1463 0.5152 0.087 Uiso 1 1 calc GR . . . .
H79C H 0.7861 0.1856 0.4941 0.087 Uiso 1 1 calc GR . . . .
C80 C 0.9397(3) 0.14799(15) 0.4431(2) 0.0498(12) Uani 1 1 d . . . . .
H80A H 0.9501 0.1458 0.4069 0.075 Uiso 1 1 calc GR . . . .
H80B H 0.9419 0.1200 0.4593 0.075 Uiso 1 1 calc GR . . . .
H80C H 0.9802 0.1660 0.4656 0.075 Uiso 1 1 calc GR . . . .
C81 C 0.7881(3) 0.13870(15) 0.4057(2) 0.0602(14) Uani 1 1 d . . . . .
H81A H 0.7355 0.1509 0.4052 0.090 Uiso 1 1 calc GR . . . .
H81B H 0.7917 0.1108 0.4223 0.090 Uiso 1 1 calc GR . . . .
H81C H 0.7951 0.1363 0.3687 0.090 Uiso 1 1 calc GR . . . .
C82 C 0.5620(2) 0.27437(14) 0.37651(19) 0.0388(10) Uani 1 1 d . . . . .
C83 C 0.5066(3) 0.2528(2) 0.4096(3) 0.0738(17) Uani 1 1 d . . . . .
C84 C 0.4819(10) 0.2905(4) 0.4432(6) 0.105(5) Uani 0.579(14) 1 d . . P E 1
H84A H 0.4565 0.3126 0.4184 0.158 Uiso 0.579(14) 1 calc R . P E 1
H84B H 0.4442 0.2804 0.4641 0.158 Uiso 0.579(14) 1 calc R . P E 1
H84C H 0.5298 0.3017 0.4679 0.158 Uiso 0.579(14) 1 calc R . P E 1
C84A C 0.5405(12) 0.2683(8) 0.4729(6) 0.128(7) Uani 0.421(14) 1 d . . P E 2
H84D H 0.5960 0.2589 0.4858 0.192 Uiso 0.421(14) 1 calc R . P E 2
H84E H 0.5383 0.2989 0.4746 0.192 Uiso 0.421(14) 1 calc R . P E 2
H84F H 0.5072 0.2562 0.4956 0.192 Uiso 0.421(14) 1 calc R . P E 2
C85 C 0.5455(8) 0.2187(5) 0.4469(6) 0.093(5) Uani 0.579(14) 1 d . . P E 1
H85A H 0.5068 0.2070 0.4658 0.139 Uiso 0.579(14) 1 calc R . P E 1
H85B H 0.5640 0.1965 0.4259 0.139 Uiso 0.579(14) 1 calc R . P E 1
H85C H 0.5913 0.2302 0.4733 0.139 Uiso 0.579(14) 1 calc R . P E 1
C85A C 0.5257(13) 0.2053(4) 0.4099(11) 0.104(6) Uani 0.421(14) 1 d . . P E 2
H85D H 0.5833 0.2014 0.4134 0.157 Uiso 0.421(14) 1 calc R . P E 2
H85E H 0.5095 0.1919 0.4404 0.157 Uiso 0.421(14) 1 calc R . P E 2
H85F H 0.4963 0.1926 0.3761 0.157 Uiso 0.421(14) 1 calc R . P E 2
C86 C 0.4245(6) 0.2402(5) 0.3694(5) 0.113(5) Uani 0.687(16) 1 d . . P E 1
H86A H 0.4035 0.2643 0.3467 0.169 Uiso 0.687(16) 1 calc R . P E 1
H86B H 0.4338 0.2169 0.3465 0.169 Uiso 0.687(16) 1 calc R . P E 1
H86C H 0.3857 0.2316 0.3902 0.169 Uiso 0.687(16) 1 calc R . P E 1
C86A C 0.4238(13) 0.2723(10) 0.4048(15) 0.102(8) Uani 0.313(16) 1 d . . P E 2
H86D H 0.4285 0.3029 0.4057 0.154 Uiso 0.313(16) 1 calc R . P E 2
H86E H 0.3882 0.2636 0.3707 0.154 Uiso 0.313(16) 1 calc R . P E 2
H86F H 0.4015 0.2629 0.4350 0.154 Uiso 0.313(16) 1 calc R . P E 2
C87 C 0.6501(2) 0.25483(12) 0.25420(17) 0.0316(9) Uani 1 1 d . . . . .
C88 C 0.6493(3) 0.21925(16) 0.2117(2) 0.0581(14) Uani 1 1 d . . . . .
C89 C 0.7352(8) 0.2084(7) 0.2089(12) 0.084(6) Uani 0.63(3) 1 d . . P F 1
H89A H 0.7668 0.2019 0.2452 0.126 Uiso 0.63(3) 1 calc R . P F 1
H89B H 0.7347 0.1840 0.1854 0.126 Uiso 0.63(3) 1 calc R . P F 1
H89C H 0.7592 0.2323 0.1943 0.126 Uiso 0.63(3) 1 calc R . P F 1
C89A C 0.7297(12) 0.1966(10) 0.2184(19) 0.063(6) Uani 0.37(3) 1 d . . P F 2
H89D H 0.7721 0.2171 0.2185 0.095 Uiso 0.37(3) 1 calc R . P F 2
H89E H 0.7414 0.1811 0.2527 0.095 Uiso 0.37(3) 1 calc R . P F 2
H89F H 0.7269 0.1769 0.1885 0.095 Uiso 0.37(3) 1 calc R . P F 2
C90 C 0.6112(12) 0.1801(4) 0.2377(7) 0.092(4) Uani 0.63(3) 1 d . . P F 1
H90A H 0.6463 0.1727 0.2726 0.138 Uiso 0.63(3) 1 calc R . P F 1
H90B H 0.5582 0.1878 0.2430 0.138 Uiso 0.63(3) 1 calc R . P F 1
H90C H 0.6061 0.1559 0.2133 0.138 Uiso 0.63(3) 1 calc R . P F 1
C90A C 0.5800(12) 0.1897(7) 0.2112(13) 0.074(6) Uani 0.37(3) 1 d . . P F 2
H90D H 0.5303 0.2059 0.2069 0.111 Uiso 0.37(3) 1 calc R . P F 2
H90E H 0.5752 0.1700 0.1812 0.111 Uiso 0.37(3) 1 calc R . P F 2
H90F H 0.5897 0.1742 0.2454 0.111 Uiso 0.37(3) 1 calc R . P F 2
C91 C 0.5938(10) 0.2300(5) 0.1577(5) 0.078(4) Uani 0.63(3) 1 d . . P F 1
H91A H 0.5404 0.2365 0.1631 0.116 Uiso 0.63(3) 1 calc R . P F 1
H91B H 0.6150 0.2544 0.1421 0.116 Uiso 0.63(3) 1 calc R . P F 1
H91C H 0.5905 0.2061 0.1332 0.116 Uiso 0.63(3) 1 calc R . P F 1
C91A C 0.635(2) 0.2408(7) 0.1538(6) 0.079(5) Uani 0.37(3) 1 d . . P F 2
H91D H 0.6787 0.2601 0.1530 0.118 Uiso 0.37(3) 1 calc R . P F 2
H91E H 0.6322 0.2192 0.1261 0.118 Uiso 0.37(3) 1 calc R . P F 2
H91F H 0.5840 0.2563 0.1468 0.118 Uiso 0.37(3) 1 calc R . P F 2
N4 N 0.7872(2) 0.38335(18) 0.27504(17) 0.0790(17) Uani 1 1 d . . . . .
H4A H 0.7402 0.3950 0.2574 0.095 Uiso 1 1 calc R . . . .
H4B H 0.7744 0.3598 0.2913 0.095 Uiso 1 1 calc R . . . .
C92 C 0.8103(4) 0.4539(2) 0.4013(2) 0.087(2) Uani 1 1 d D . . . .
H92A H 0.8111 0.4825 0.3874 0.131 Uiso 1 1 calc GR . . . .
H92B H 0.8651 0.4450 0.4178 0.131 Uiso 1 1 calc GR . . . .
H92C H 0.7780 0.4532 0.4285 0.131 Uiso 1 1 calc GR . . . .
C93 C 0.7756(3) 0.4257(2) 0.3571(2) 0.083(2) Uani 1 1 d D . . . .
H93A H 0.7262 0.4391 0.3361 0.099 Uiso 1 1 calc R . . . .
H93B H 0.7587 0.4000 0.3734 0.099 Uiso 1 1 calc R . . . .
C94 C 0.8223(2) 0.41213(14) 0.31815(17) 0.0364(10) Uani 1 1 d D . . . .
H94A H 0.8381 0.4377 0.3011 0.044 Uiso 1 1 calc R . . . .
H94B H 0.8722 0.3991 0.3391 0.044 Uiso 1 1 calc R . . . .
C95 C 0.8276(2) 0.36941(14) 0.23340(17) 0.0384(10) Uani 1 1 d . . . . .
H95A H 0.8838 0.3629 0.2514 0.046 Uiso 0.62(2) 1 calc R . P G 1
H95B H 0.8290 0.3935 0.2090 0.046 Uiso 0.62(2) 1 calc R . P G 1
H95C H 0.8668 0.3915 0.2303 0.046 Uiso 0.38(2) 1 calc R . P G 2
H95D H 0.8590 0.3443 0.2479 0.046 Uiso 0.38(2) 1 calc R . P G 2
C96 C 0.7946(7) 0.3323(5) 0.1985(4) 0.052(3) Uani 0.62(2) 1 d . . P G 1
H96A H 0.7361 0.3358 0.1850 0.062 Uiso 0.62(2) 1 calc R . P G 1
H96B H 0.8036 0.3065 0.2208 0.062 Uiso 0.62(2) 1 calc R . P G 1
C97 C 0.8341(4) 0.3272(2) 0.1501(2) 0.084(2) Uani 1 1 d . . . . .
H97A H 0.8111 0.3029 0.1286 0.127 Uiso 0.62(2) 1 calc R . P G 1
H97B H 0.8244 0.3525 0.1276 0.127 Uiso 0.62(2) 1 calc R . P G 1
H97C H 0.8919 0.3232 0.1634 0.127 Uiso 0.62(2) 1 calc R . P G 1
H97D H 0.8028 0.3215 0.1135 0.127 Uiso 0.38(2) 1 calc R . P G 2
H97E H 0.8857 0.3395 0.1482 0.127 Uiso 0.38(2) 1 calc R . P G 2
H97F H 0.8431 0.3010 0.1706 0.127 Uiso 0.38(2) 1 calc R . P G 2
Ni1A Ni 0.5711(4) 0.3332(3) 0.2859(3) 0.0198(6) Uani 0.667(9) 1 d . . P . .
Ni1B Ni 0.55989(3) 0.42463(2) 0.20473(2) 0.02115(19) Uani 0.293(9) 1 d . . P .
.
C96A C 0.7861(9) 0.3593(9) 0.1795(9) 0.064(7) Uani 0.38(2) 1 d . . P G 2
H96C H 0.7761 0.3854 0.1580 0.077 Uiso 0.38(2) 1 calc R . P G 2
H96D H 0.7335 0.3469 0.1804 0.077 Uiso 0.38(2) 1 calc R . P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F1 Cr1A F2 86.46(8) . .
F1 Cr1A O2 90.46(9) . .
F1 Cr1A O4 92.53(10) . .
F1 Cr1A O5 177.57(10) . .
F1 Cr1A O7 89.23(10) . .
F2 Cr1A O7 88.22(10) . .
O2 Cr1A F2 85.37(9) . .
O2 Cr1A O7 173.58(11) . .
O4 Cr1A F2 176.20(10) . .
O4 Cr1A O2 98.31(11) . .
O4 Cr1A O5 88.76(11) . .
O4 Cr1A O7 88.11(11) . .
O5 Cr1A F2 92.39(9) . .
O5 Cr1A O2 87.31(10) . .
O5 Cr1A O7 92.87(11) . .
F1 Cr1 F8 89.9(7) . .
F1 Cr1 O1 92.9(9) . .
F1 Cr1 O3 94.2(9) . .
F1 Cr1 O30 177.5(13) . .
F1 Cr1 O32 91.9(8) . .
F8 Cr1 O1 87.1(9) . .
F8 Cr1 O3 174.5(11) . .
F8 Cr1 O30 90.4(8) . .
F8 Cr1 O32 90.6(9) . .
O1 Cr1 O30 84.6(7) . .
O3 Cr1 O1 96.2(9) . .
O3 Cr1 O30 85.6(6) . .
O32 Cr1 O1 174.7(10) . .
O32 Cr1 O3 85.7(8) . .
O32 Cr1 O30 90.6(8) . .
F3 Cr2 F4 89.48(8) . .
F3 Cr2 O10 92.35(10) . .
F3 Cr2 O12 91.38(10) . .
F3 Cr2 O13 177.69(10) . .
F3 Cr2 O15 91.49(10) . .
F4 Cr2 O10 90.06(10) . .
F4 Cr2 O12 178.21(11) . .
F4 Cr2 O13 91.94(9) . .
F4 Cr2 O15 90.85(10) . .
O10 Cr2 O15 176.06(12) . .
O12 Cr2 O10 91.47(12) . .
O12 Cr2 O15 87.56(12) . .
O13 Cr2 O10 85.83(12) . .
O13 Cr2 O12 87.25(11) . .
O13 Cr2 O15 90.31(12) . .
F2 Cr3 F3 87.63(8) . .
F2 Cr3 O6 92.59(10) . .
F2 Cr3 O8 91.97(10) . .
F2 Cr3 O9 90.06(10) . .
F2 Cr3 O11 179.42(11) . .
F3 Cr3 O9 90.02(10) . .
F3 Cr3 O11 92.10(10) . .
O6 Cr3 F3 177.65(10) . .
O6 Cr3 O8 93.87(11) . .
O6 Cr3 O9 87.64(11) . .
O6 Cr3 O11 87.70(11) . .
O8 Cr3 F3 88.47(9) . .
O8 Cr3 O9 177.41(11) . .
O8 Cr3 O11 87.51(12) . .
O11 Cr3 O9 90.45(12) . .
F4 Cr4 F5 90.40(8) . .
F4 Cr4 O14 91.61(10) . .
F4 Cr4 O16 91.22(10) . .
F4 Cr4 O17 90.74(10) . .
F4 Cr4 O19 177.98(11) . .
F5 Cr4 O14 176.79(10) . .
F5 Cr4 O16 91.32(11) . .
F5 Cr4 O17 91.40(10) . .
F5 Cr4 O19 91.24(10) . .
O14 Cr4 O16 91.13(13) . .
O17 Cr4 O14 86.08(13) . .
O17 Cr4 O16 176.64(13) . .
O19 Cr4 O14 86.79(12) . .
O19 Cr4 O16 87.57(12) . .
O19 Cr4 O17 90.40(12) . .
F5 Cr5 O18 91.30(10) . .
F5 Cr5 O20 91.72(11) . .
F5 Cr5 O21 177.32(11) . .
F5 Cr5 O23 90.26(11) . .
F6 Cr5 F5 90.34(8) . .
F6 Cr5 O18 89.47(12) . .
F6 Cr5 O20 177.87(12) . .
F6 Cr5 O21 91.34(11) . .
F6 Cr5 O23 90.99(11) . .
O18 Cr5 O21 86.62(14) . .
O18 Cr5 O23 178.37(14) . .
O20 Cr5 O18 89.94(15) . .
O20 Cr5 O21 86.58(13) . .
O20 Cr5 O23 89.54(14) . .
O23 Cr5 O21 91.81(15) . .
F6 Cr6 O22 93.41(10) . .
F6 Cr6 O24 89.86(10) . .
F6 Cr6 O25 90.17(11) . .
F6 Cr6 O27 178.59(12) . .
F7 Cr6 F6 88.37(8) . .
F7 Cr6 O22 178.09(11) . .
F7 Cr6 O24 90.06(10) . .
F7 Cr6 O25 92.24(10) . .
F7 Cr6 O27 92.21(10) . .
O22 Cr6 O24 90.61(13) . .
O22 Cr6 O27 86.02(11) . .
O25 Cr6 O22 87.08(13) . .
O25 Cr6 O24 177.70(11) . .
O25 Cr6 O27 91.09(13) . .
O27 Cr6 O24 88.85(13) . .
F7 Cr7 O26 89.54(10) . .
F7 Cr7 O28 93.00(10) . .
F8 Cr7 F7 87.11(9) . .
F8 Cr7 O26 89.68(11) . .
F8 Cr7 O28 178.46(12) . .
F8 Cr7 O29 93.01(11) . .
F8 Cr7 O31 93.49(10) . .
O28 Cr7 O26 88.79(13) . .
O29 Cr7 F7 178.31(13) . .
O29 Cr7 O26 88.78(14) . .
O29 Cr7 O28 86.84(12) . .
O29 Cr7 O31 93.52(14) . .
O31 Cr7 F7 88.15(11) . .
O31 Cr7 O26 175.98(11) . .
O31 Cr7 O28 88.05(13) . .
Cr1A F1 Ni1A 120.9(2) . .
Cr1 F1 Cr1A 122.8(6) . .
Cr1 F1 Ni1A 1.9(8) . .
Cr3 F2 Cr1A 122.03(9) . .
Cr2 F3 Cr3 123.28(11) . .
Cr4 F4 Cr2 124.29(10) . .
Cr4 F5 Cr5 123.91(10) . .
Cr5 F6 Cr6 123.54(10) . .
Cr6 F7 Cr7 122.49(10) . .
Cr1 F8 Ni1A 5.3(6) . .
Cr7 F8 Cr1 124.1(6) . .
Cr7 F8 Ni1A 120.6(2) . .
C1 O1 Cr1 128.3(5) . .
C1 O1 Ni1A 133.0(3) . .
Ni1A O1 Cr1 5.4(6) . .
C1 O2 Cr1A 133.2(2) . .
C17 O3 Cr1 128.7(5) . .
C17 O3 Ni1A 133.7(3) . .
Ni1A O3 Cr1 5.3(6) . .
C17 O4 Cr1A 133.2(2) . .
C22 O5 Cr1A 133.4(2) . .
C22 O6 Cr3 130.5(3) . .
C27 O7 Cr1A 129.5(3) . .
C27 O8 Cr3 134.8(3) . .
C32 O9 Cr3 130.5(3) . .
C32 O10 Cr2 136.4(2) . .
C37 O11 Cr3 135.5(3) . .
C37 O12 Cr2 131.4(3) . .
C42 O13 Cr2 135.0(3) . .
C42 O14 Cr4 134.2(2) . .
C47 O15 Cr2 132.9(2) . .
C47 O16 Cr4 135.3(3) . .
C52 O17 Cr4 135.6(3) . .
C52 O18 Cr5 133.2(3) . .
C57 O19 Cr4 135.0(3) . .
C57 O20 Cr5 136.6(2) . .
C62 O21 Cr5 133.8(3) . .
C62 O22 Cr6 134.5(3) . .
C67 O23 Cr5 136.6(3) . .
C67 O24 Cr6 131.5(3) . .
C72 O25 Cr6 136.3(2) . .
C72 O26 Cr7 131.1(3) . .
C77 O27 Cr6 130.0(3) . .
C77 O28 Cr7 136.6(3) . .
C82 O29 Cr7 132.8(3) . .
C82 O30 Cr1 132.0(6) . .
C82 O30 Ni1A 133.7(3) . .
Ni1A O30 Cr1 1.8(8) . .
C87 O31 Cr7 134.4(3) . .
Cr1 O32 Ni1A 5.4(6) . .
C87 O32 Cr1 132.3(6) . .
C87 O32 Ni1A 130.9(3) . .
C6 N1 C5 118.6(3) . .
C7 N2 C11 116.7(4) . .
C16 N3 C12 117.0(4) . .
O1 C1 O2 126.5(3) . .
O1 C1 C2 117.5(3) . .
O2 C1 C2 115.9(3) . .
C3 C2 C1 120.6(3) . .
C3 C2 C4 118.7(3) . .
C4 C2 C1 120.6(3) . .
C2 C3 H3 120.6 . .
C2 C3 C5 118.8(3) . .
C5 C3 H3 120.6 . .
C2 C4 H4 120.5 . .
C6 C4 C2 119.0(3) . .
C6 C4 H4 120.5 . .
N1 C5 C3 122.3(3) . .
N1 C5 C12 116.0(3) . .
C3 C5 C12 121.7(3) . .
N1 C6 C4 122.7(3) . .
N1 C6 C7 115.6(3) . .
C4 C6 C7 121.7(3) . .
N2 C7 C6 116.3(3) . .
N2 C7 C8 122.5(4) . .
C8 C7 C6 121.3(4) . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.8(4) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.9 . .
C10 C9 C8 118.2(4) . .
C10 C9 H9 120.9 . .
C9 C10 H10 120.6 . .
C9 C10 C11 118.9(4) . .
C11 C10 H10 120.6 . .
N2 C11 C10 123.9(5) . .
N2 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
N3 C12 C5 116.5(3) . .
N3 C12 C13 122.4(4) . .
C13 C12 C5 121.0(4) . .
C12 C13 H13 120.4 . .
C12 C13 C14 119.3(4) . .
C14 C13 H13 120.4 . .
C13 C14 H14 120.7 . .
C15 C14 C13 118.6(4) . .
C15 C14 H14 120.7 . .
C14 C15 H15 120.8 . .
C14 C15 C16 118.3(4) . .
C16 C15 H15 120.8 . .
N3 C16 C15 124.4(4) . .
N3 C16 H16 117.8 . .
C15 C16 H16 117.8 . .
O3 C17 O4 126.2(3) . .
O3 C17 C18 118.0(4) . .
O4 C17 C18 115.8(3) . .
C19 C18 C17 109.4(4) . .
C19 C18 C20 108.7(4) . .
C20 C18 C17 106.1(4) . .
C21 C18 C17 110.6(4) . .
C21 C18 C19 112.2(4) . .
C21 C18 C20 109.5(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 O6 125.5(3) . .
O5 C22 C23 117.4(3) . .
O6 C22 C23 117.1(3) . .
C22 C23 C24 105.6(3) . .
C25 C23 C22 109.3(3) . .
C25 C23 C24 109.0(4) . .
C26 C23 C22 111.4(3) . .
C26 C23 C24 110.2(4) . .
C26 C23 C25 111.1(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O7 C27 O8 126.3(4) . .
O7 C27 C28 118.2(4) . .
O8 C27 C28 115.5(4) . .
C27 C28 C30 107.6(6) . .
C27 C28 C31A 100.4(11) . .
C29 C28 C27 107.7(7) . .
C29 C28 C30 107.0(9) . .
C29A C28 C27 122.2(15) . .
C29A C28 C30A 114.1(19) . .
C29A C28 C31A 98(2) . .
C30A C28 C27 114.2(10) . .
C30A C28 C31A 103.4(15) . .
C31 C28 C27 106.2(7) . .
C31 C28 C29 118.6(13) . .
C31 C28 C30 109.3(7) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29A H29D 109.5 . .
C28 C29A H29E 109.5 . .
C28 C29A H29F 109.5 . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C30A H30D 109.5 . .
C28 C30A H30E 109.5 . .
C28 C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C31A H31D 109.5 . .
C28 C31A H31E 109.5 . .
C28 C31A H31F 109.5 . .
H31D C31A H31E 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
O9 C32 C33 116.7(3) . .
O10 C32 O9 124.8(4) . .
O10 C32 C33 118.5(3) . .
C32 C33 C34 111.2(4) . .
C32 C33 C36 106.6(3) . .
C34 C33 C36 110.5(4) . .
C35 C33 C32 109.4(4) . .
C35 C33 C34 110.1(4) . .
C35 C33 C36 108.9(4) . .
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 . .
O11 C37 O12 125.0(4) . .
O11 C37 C38 117.3(3) . .
O12 C37 C38 117.6(4) . .
C37 C38 C39 105.0(5) . .
C37 C38 C41A 101.2(8) . .
C39A C38 C37 109.7(9) . .
C39A C38 C41A 106.4(15) . .
C40 C38 C37 110.8(5) . .
C40 C38 C39 108.1(7) . .
C40 C38 C41 113.4(7) . .
C40A C38 C37 111.1(8) . .
C40A C38 C39A 115.4(14) . .
C40A C38 C41A 112.0(16) . .
C41 C38 C37 112.6(4) . .
C41 C38 C39 106.4(7) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C39A H39D 109.5 . .
C38 C39A H39E 109.5 . .
C38 C39A H39F 109.5 . .
H39D C39A H39E 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C40A H40D 109.5 . .
C38 C40A H40E 109.5 . .
C38 C40A H40F 109.5 . .
H40D C40A H40E 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C38 C41A H41D 109.5 . .
C38 C41A H41E 109.5 . .
C38 C41A H41F 109.5 . .
H41D C41A H41E 109.5 . .
H41D C41A H41F 109.5 . .
H41E C41A H41F 109.5 . .
O13 C42 C43 117.9(3) . .
O14 C42 O13 125.2(3) . .
O14 C42 C43 117.0(3) . .
C42 C43 C44 107.4(3) . .
C42 C43 C45 110.0(3) . .
C42 C43 C46 108.4(3) . .
C44 C43 C45 109.6(4) . .
C44 C43 C46 110.7(4) . .
C45 C43 C46 110.6(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O15 C47 O16 124.8(4) . .
O15 C47 C48 118.5(3) . .
O16 C47 C48 116.7(3) . .
C47 C48 C50 105.6(4) . .
C47 C48 C51 109.3(4) . .
C49 C48 C47 111.3(4) . .
C49 C48 C50 110.3(5) . .
C49 C48 C51 110.0(4) . .
C51 C48 C50 110.2(5) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O17 C52 C53 117.9(4) . .
O18 C52 O17 125.4(3) . .
O18 C52 C53 116.8(4) . .
C54 C53 C52 110.5(4) . .
C54 C53 C55 113.6(5) . .
C54 C53 C56 109.2(5) . .
C55 C53 C52 106.1(4) . .
C56 C53 C52 109.5(4) . .
C56 C53 C55 107.7(5) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O19 C57 O20 124.0(3) . .
O19 C57 C58 119.4(4) . .
O20 C57 C58 116.5(3) . .
C57 C58 C59 107.7(4) . .
C57 C58 C60 110.9(3) . .
C57 C58 C61 107.5(4) . .
C59 C58 C61 108.4(4) . .
C60 C58 C59 111.4(4) . .
C60 C58 C61 110.9(4) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C61 H61A 109.5 . .
C58 C61 H61B 109.5 . .
C58 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O21 C62 O22 124.8(3) . .
O21 C62 C63 117.3(4) . .
O22 C62 C63 117.9(4) . .
C64 C63 C62 106.9(4) . .
C64 C63 C66 110.5(5) . .
C65 C63 C62 108.4(4) . .
C65 C63 C64 109.6(4) . .
C65 C63 C66 111.7(5) . .
C66 C63 C62 109.5(4) . .
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 . .
O23 C67 O24 125.3(4) . .
O23 C67 C68 117.2(4) . .
O24 C67 C68 117.4(4) . .
C67 C68 C69 109.0(7) . .
C67 C68 C70A 101.5(17) . .
C69A C68 C67 114.0(14) . .
C69A C68 C70A 107.1(13) . .
C69A C68 C71A 110.2(14) . .
C70 C68 C67 105.5(8) . .
C70 C68 C69 112.0(7) . .
C70 C68 C71 111.5(8) . .
C71 C68 C67 109.3(7) . .
C71 C68 C69 109.4(6) . .
C71A C68 C67 116(2) . .
C71A C68 C70A 106.7(15) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C69A H69D 109.5 . .
C68 C69A H69E 109.5 . .
C68 C69A H69F 109.5 . .
H69D C69A H69E 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C68 C70A H70D 109.5 . .
C68 C70A H70E 109.5 . .
C68 C70A H70F 109.5 . .
H70D C70A H70E 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
C68 C71 H71A 109.5 . .
C68 C71 H71B 109.5 . .
C68 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C68 C71A H71D 109.5 . .
C68 C71A H71E 109.5 . .
C68 C71A H71F 109.5 . .
H71D C71A H71E 109.5 . .
H71D C71A H71F 109.5 . .
H71E C71A H71F 109.5 . .
O25 C72 C73 117.9(4) . .
O26 C72 O25 124.6(4) . .
O26 C72 C73 117.5(4) . .
C72 C73 C74A 106.6(5) . .
C72 C73 C75 107.2(6) . .
C72 C73 C75A 108.4(7) . .
C74 C73 C72 112.9(8) . .
C74 C73 C75 107.8(9) . .
C74 C73 C76 116.7(10) . .
C75A C73 C74A 104.3(8) . .
C76 C73 C72 106.1(6) . .
C76 C73 C75 105.6(9) . .
C76A C73 C72 113.4(7) . .
C76A C73 C74A 108.3(8) . .
C76A C73 C75A 115.1(10) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C74A H74D 109.5 . .
C73 C74A H74E 109.5 . .
C73 C74A H74F 109.5 . .
H74D C74A H74E 109.5 . .
H74D C74A H74F 109.5 . .
H74E C74A H74F 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 C75A H75D 109.5 . .
C73 C75A H75E 109.5 . .
C73 C75A H75F 109.5 . .
H75D C75A H75E 109.5 . .
H75D C75A H75F 109.5 . .
H75E C75A H75F 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C73 C76A H76D 109.5 . .
C73 C76A H76E 109.5 . .
C73 C76A H76F 109.5 . .
H76D C76A H76E 109.5 . .
H76D C76A H76F 109.5 . .
H76E C76A H76F 109.5 . .
O27 C77 C78 117.5(3) . .
O28 C77 O27 124.6(4) . .
O28 C77 C78 117.9(4) . .
C77 C78 C79 106.9(3) . .
C77 C78 C80 111.2(3) . .
C77 C78 C81 108.5(3) . .
C80 C78 C79 109.9(4) . .
C81 C78 C79 109.0(4) . .
C81 C78 C80 111.3(4) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O29 C82 C83 114.9(4) . .
O30 C82 O29 126.7(4) . .
O30 C82 C83 118.4(4) . .
C82 C83 C84 103.0(6) . .
C82 C83 C84A 105.6(8) . .
C82 C83 C86 108.8(6) . .
C84 C83 C86 103.4(10) . .
C85 C83 C82 115.0(6) . .
C85 C83 C84 110.2(9) . .
C85 C83 C86 115.2(9) . .
C85A C83 C82 106.2(8) . .
C85A C83 C84A 105.1(12) . .
C86A C83 C82 116.4(9) . .
C86A C83 C84A 94.0(18) . .
C86A C83 C85A 126.2(16) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C84A H84D 109.5 . .
C83 C84A H84E 109.5 . .
C83 C84A H84F 109.5 . .
H84D C84A H84E 109.5 . .
H84D C84A H84F 109.5 . .
H84E C84A H84F 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C83 C85A H85D 109.5 . .
C83 C85A H85E 109.5 . .
C83 C85A H85F 109.5 . .
H85D C85A H85E 109.5 . .
H85D C85A H85F 109.5 . .
H85E C85A H85F 109.5 . .
C83 C86 H86A 109.5 . .
C83 C86 H86B 109.5 . .
C83 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C83 C86A H86D 109.5 . .
C83 C86A H86E 109.5 . .
C83 C86A H86F 109.5 . .
H86D C86A H86E 109.5 . .
H86D C86A H86F 109.5 . .
H86E C86A H86F 109.5 . .
O31 C87 C88 115.2(4) . .
O32 C87 O31 126.4(4) . .
O32 C87 C88 118.3(4) . .
C87 C88 C90 102.6(6) . .
C87 C88 C91A 107.4(9) . .
C89 C88 C87 109.9(11) . .
C89 C88 C90 109.1(10) . .
C89A C88 C87 113.6(16) . .
C89A C88 C91A 104.8(18) . .
C90A C88 C87 109.9(9) . .
C90A C88 C89A 113.0(15) . .
C90A C88 C91A 107.7(11) . .
C91 C88 C87 111.4(5) . .
C91 C88 C89 114.7(13) . .
C91 C88 C90 108.4(7) . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C89A H89D 109.5 . .
C88 C89A H89E 109.5 . .
C88 C89A H89F 109.5 . .
H89D C89A H89E 109.5 . .
H89D C89A H89F 109.5 . .
H89E C89A H89F 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C88 C90A H90D 109.5 . .
C88 C90A H90E 109.5 . .
C88 C90A H90F 109.5 . .
H90D C90A H90E 109.5 . .
H90D C90A H90F 109.5 . .
H90E C90A H90F 109.5 . .
C88 C91 H91A 109.5 . .
C88 C91 H91B 109.5 . .
C88 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C88 C91A H91D 109.5 . .
C88 C91A H91E 109.5 . .
C88 C91A H91F 109.5 . .
H91D C91A H91E 109.5 . .
H91D C91A H91F 109.5 . .
H91E C91A H91F 109.5 . .
H4A N4 H4B 106.4 . .
C94 N4 H4A 106.4 . .
C94 N4 H4B 106.4 . .
C94 N4 C95 123.9(4) . .
C95 N4 H4A 106.4 . .
C95 N4 H4B 106.4 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C93 C92 H92A 109.5 . .
C93 C92 H92B 109.5 . .
C93 C92 H92C 109.5 . .
C92 C93 H93A 107.2 . .
C92 C93 H93B 107.2 . .
C92 C93 C94 120.7(5) . .
H93A C93 H93B 106.8 . .
C94 C93 H93A 107.2 . .
C94 C93 H93B 107.2 . .
N4 C94 C93 119.8(4) . .
N4 C94 H94A 107.4 . .
N4 C94 H94B 107.4 . .
C93 C94 H94A 107.4 . .
C93 C94 H94B 107.4 . .
H94A C94 H94B 106.9 . .
N4 C95 H95A 107.5 . .
N4 C95 H95B 107.5 . .
N4 C95 H95C 106.5 . .
N4 C95 H95D 106.5 . .
N4 C95 C96 119.3(5) . .
H95A C95 H95B 107.0 . .
H95C C95 H95D 106.5 . .
C96 C95 H95A 107.5 . .
C96 C95 H95B 107.5 . .
C96A C95 N4 123.4(7) . .
C96A C95 H95C 106.5 . .
C96A C95 H95D 106.5 . .
C95 C96 H96A 109.2 . .
C95 C96 H96B 109.2 . .
C95 C96 C97 112.1(7) . .
H96A C96 H96B 107.9 . .
C97 C96 H96A 109.2 . .
C97 C96 H96B 109.2 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97B 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
H97D C97 H97E 109.5 . .
H97D C97 H97F 109.5 . .
H97E C97 H97F 109.5 . .
C96A C97 H97D 109.5 . .
C96A C97 H97E 109.5 . .
C96A C97 H97F 109.5 . .
F8 Ni1A F1 83.2(2) . .
F8 Ni1A O32 87.7(3) . .
O1 Ni1A F1 88.6(3) . .
O1 Ni1A F8 86.3(3) . .
O1 Ni1A O32 172.2(3) . .
O3 Ni1A F1 90.6(3) . .
O3 Ni1A F8 171.6(4) . .
O3 Ni1A O1 99.2(4) . .
O3 Ni1A O32 86.2(3) . .
O30 Ni1A F1 177.0(5) . .
O30 Ni1A F8 93.9(3) . .
O30 Ni1A O1 90.4(3) . .
O30 Ni1A O3 92.4(3) . .
O30 Ni1A O32 95.0(3) . .
O32 Ni1A F1 85.7(3) . .
C95 C96A C97 113.4(11) . .
C95 C96A H96C 108.9 . .
C95 C96A H96D 108.9 . .
C97 C96A H96C 108.9 . .
C97 C96A H96D 108.9 . .
H96C C96A H96D 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1A F1 1.9458(19) .
Cr1A F2 1.9838(19) .
Cr1A O2 1.981(2) .
Cr1A O4 1.950(3) .
Cr1A O5 1.976(3) .
Cr1A O7 1.994(3) .
Cr1 F1 1.873(16) .
Cr1 F8 1.95(2) .
Cr1 O1 2.03(2) .
Cr1 O3 2.029(19) .
Cr1 O30 2.133(16) .
Cr1 O32 1.98(2) .
Cr2 F3 1.9173(19) .
Cr2 F4 1.9367(19) .
Cr2 O10 1.953(3) .
Cr2 O12 1.950(3) .
Cr2 O13 1.946(3) .
Cr2 O15 1.966(3) .
Cr3 F2 1.901(2) .
Cr3 F3 1.9542(19) .
Cr3 O6 1.938(2) .
Cr3 O8 1.949(3) .
Cr3 O9 1.971(3) .
Cr3 O11 1.962(3) .
Cr4 F4 1.9250(19) .
Cr4 F5 1.926(2) .
Cr4 O14 1.948(3) .
Cr4 O16 1.956(3) .
Cr4 O17 1.948(3) .
Cr4 O19 1.947(3) .
Cr5 F5 1.9311(19) .
Cr5 F6 1.917(2) .
Cr5 O18 1.945(3) .
Cr5 O20 1.932(3) .
Cr5 O21 1.962(3) .
Cr5 O23 1.946(3) .
Cr6 F6 1.930(2) .
Cr6 F7 1.9130(18) .
Cr6 O22 1.951(3) .
Cr6 O24 1.967(3) .
Cr6 O25 1.949(3) .
Cr6 O27 1.954(3) .
Cr7 F7 1.954(2) .
Cr7 F8 1.887(2) .
Cr7 O26 1.981(3) .
Cr7 O28 1.966(3) .
Cr7 O29 1.930(3) .
Cr7 O31 1.933(3) .
F1 Ni1A 2.056(6) .
F8 Ni1A 2.017(8) .
O1 C1 1.260(4) .
O1 Ni1A 1.999(9) .
O2 C1 1.265(4) .
O3 C17 1.255(4) .
O3 Ni1A 1.970(8) .
O4 C17 1.262(4) .
O5 C22 1.252(4) .
O6 C22 1.266(4) .
O7 C27 1.241(5) .
O8 C27 1.269(5) .
O9 C32 1.261(4) .
O10 C32 1.261(4) .
O11 C37 1.253(5) .
O12 C37 1.267(4) .
O13 C42 1.254(4) .
O14 C42 1.248(4) .
O15 C47 1.247(4) .
O16 C47 1.260(4) .
O17 C52 1.249(5) .
O18 C52 1.240(5) .
O19 C57 1.238(4) .
O20 C57 1.253(5) .
O21 C62 1.234(5) .
O22 C62 1.246(4) .
O23 C67 1.247(5) .
O24 C67 1.250(5) .
O25 C72 1.263(5) .
O26 C72 1.245(4) .
O27 C77 1.261(4) .
O28 C77 1.234(4) .
O29 C82 1.258(5) .
O30 C82 1.234(5) .
O30 Ni1A 1.951(7) .
O31 C87 1.275(5) .
O32 C87 1.230(4) .
O32 Ni1A 2.022(9) .
N1 C5 1.344(5) .
N1 C6 1.344(5) .
N2 C7 1.328(5) .
N2 C11 1.345(5) .
N3 C12 1.339(5) .
N3 C16 1.336(5) .
C1 C2 1.505(5) .
C2 C3 1.391(5) .
C2 C4 1.393(5) .
C3 H3 0.9300 .
C3 C5 1.399(5) .
C4 H4 0.9300 .
C4 C6 1.387(5) .
C5 C12 1.492(5) .
C6 C7 1.489(5) .
C7 C8 1.381(5) .
C8 H8 0.9300 .
C8 C9 1.376(6) .
C9 H9 0.9300 .
C9 C10 1.363(7) .
C10 H10 0.9300 .
C10 C11 1.369(7) .
C11 H11 0.9300 .
C12 C13 1.381(6) .
C13 H13 0.9300 .
C13 C14 1.392(6) .
C14 H14 0.9300 .
C14 C15 1.369(7) .
C15 H15 0.9300 .
C15 C16 1.374(6) .
C16 H16 0.9300 .
C17 C18 1.545(5) .
C18 C19 1.517(7) .
C18 C20 1.527(7) .
C18 C21 1.514(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.537(5) .
C23 C24 1.538(6) .
C23 C25 1.529(5) .
C23 C26 1.516(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.535(6) .
C28 C29 1.522(9) .
C28 C29A 1.502(16) .
C28 C30 1.564(9) .
C28 C30A 1.521(15) .
C28 C31 1.516(9) .
C28 C31A 1.598(15) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C29A H29D 0.9600 .
C29A H29E 0.9600 .
C29A H29F 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31A H31D 0.9600 .
C31A H31E 0.9600 .
C31A H31F 0.9600 .
C32 C33 1.519(5) .
C33 C34 1.528(6) .
C33 C35 1.517(6) .
C33 C36 1.536(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.529(5) .
C38 C39 1.547(10) .
C38 C39A 1.503(16) .
C38 C40 1.473(9) .
C38 C40A 1.467(14) .
C38 C41 1.501(8) .
C38 C41A 1.552(16) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C39A H39D 0.9600 .
C39A H39E 0.9600 .
C39A H39F 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C40A H40D 0.9600 .
C40A H40E 0.9600 .
C40A H40F 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C41A H41D 0.9600 .
C41A H41E 0.9600 .
C41A H41F 0.9600 .
C42 C43 1.524(5) .
C43 C44 1.528(6) .
C43 C45 1.529(6) .
C43 C46 1.533(6) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.522(5) .
C48 C49 1.517(6) .
C48 C50 1.539(7) .
C48 C51 1.532(7) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C53 1.522(5) .
C53 C54 1.478(7) .
C53 C55 1.518(7) .
C53 C56 1.516(7) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.512(5) .
C58 C59 1.529(6) .
C58 C60 1.522(6) .
C58 C61 1.530(7) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 C63 1.532(5) .
C63 C64 1.523(7) .
C63 C65 1.501(7) .
C63 C66 1.524(7) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 C68 1.529(6) .
C68 C69 1.531(10) .
C68 C69A 1.514(15) .
C68 C70 1.507(9) .
C68 C70A 1.567(14) .
C68 C71 1.529(8) .
C68 C71A 1.520(14) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C69A H69D 0.9600 .
C69A H69E 0.9600 .
C69A H69F 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C70A H70D 0.9600 .
C70A H70E 0.9600 .
C70A H70F 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C71A H71D 0.9600 .
C71A H71E 0.9600 .
C71A H71F 0.9600 .
C72 C73 1.525(6) .
C73 C74 1.484(12) .
C73 C74A 1.560(11) .
C73 C75 1.566(11) .
C73 C75A 1.530(11) .
C73 C76 1.505(11) .
C73 C76A 1.499(11) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C74A H74D 0.9600 .
C74A H74E 0.9600 .
C74A H74F 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C75A H75D 0.9600 .
C75A H75E 0.9600 .
C75A H75F 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C76A H76D 0.9600 .
C76A H76E 0.9600 .
C76A H76F 0.9600 .
C77 C78 1.520(5) .
C78 C79 1.536(6) .
C78 C80 1.531(6) .
C78 C81 1.521(6) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 C83 1.534(6) .
C83 C84 1.556(12) .
C83 C84A 1.623(16) .
C83 C85 1.466(10) .
C83 C85A 1.518(13) .
C83 C86 1.558(10) .
C83 C86A 1.498(14) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C84A H84D 0.9600 .
C84A H84E 0.9600 .
C84A H84F 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C85A H85D 0.9600 .
C85A H85E 0.9600 .
C85A H85F 0.9600 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C86A H86D 0.9600 .
C86A H86E 0.9600 .
C86A H86F 0.9600 .
C87 C88 1.533(6) .
C88 C89 1.500(11) .
C88 C89A 1.500(14) .
C88 C90 1.587(11) .
C88 C90A 1.484(14) .
C88 C91 1.490(9) .
C88 C91A 1.560(14) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C89A H89D 0.9600 .
C89A H89E 0.9600 .
C89A H89F 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C90A H90D 0.9600 .
C90A H90E 0.9600 .
C90A H90F 0.9600 .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C91A H91D 0.9600 .
C91A H91E 0.9600 .
C91A H91F 0.9600 .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 C94 1.422(5) .
N4 C95 1.430(5) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C92 C93 1.428(6) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C93 C94 1.444(6) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C95 H95C 0.9700 .
C95 H95D 0.9700 .
C95 C96 1.480(11) .
C95 C96A 1.401(17) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C96 C97 1.512(9) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C97 H97D 0.9600 .
C97 H97E 0.9600 .
C97 H97F 0.9600 .
C97 C96A 1.567(15) .
C96A H96C 0.9700 .
C96A H96D 0.9700 .
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
Cr1A O2 C1 O1 -24.9(5) . . . .
Cr1A O2 C1 C2 154.4(2) . . . .
Cr1A O4 C17 O3 24.4(6) . . . .
Cr1A O4 C17 C18 -155.0(3) . . . .
Cr1A O5 C22 O6 28.8(6) . . . .
Cr1A O5 C22 C23 -149.1(3) . . . .
Cr1A O7 C27 O8 11.8(6) . . . .
Cr1A O7 C27 C28 -166.3(3) . . . .
Cr1 O1 C1 O2 24.6(8) . . . .
Cr1 O1 C1 C2 -154.8(7) . . . .
Cr1 O3 C17 O4 -28.0(10) . . . .
Cr1 O3 C17 C18 151.4(8) . . . .
Cr1 O30 C82 O29 -10.2(11) . . . .
Cr1 O30 C82 C83 170.3(9) . . . .
Cr1 O32 C87 O31 -4.3(9) . . . .
Cr1 O32 C87 C88 173.0(6) . . . .
Cr2 O10 C32 O9 -2.1(6) . . . .
Cr2 O10 C32 C33 -179.9(3) . . . .
Cr2 O12 C37 O11 -8.6(7) . . . .
Cr2 O12 C37 C38 172.7(3) . . . .
Cr2 O13 C42 O14 17.3(7) . . . .
Cr2 O13 C42 C43 -163.2(3) . . . .
Cr2 O15 C47 O16 22.7(6) . . . .
Cr2 O15 C47 C48 -154.7(3) . . . .
Cr3 O6 C22 O5 1.9(6) . . . .
Cr3 O6 C22 C23 179.8(2) . . . .
Cr3 O8 C27 O7 17.7(6) . . . .
Cr3 O8 C27 C28 -164.2(3) . . . .
Cr3 O9 C32 O10 -21.5(6) . . . .
Cr3 O9 C32 C33 156.3(3) . . . .
Cr3 O11 C37 O12 -17.4(7) . . . .
Cr3 O11 C37 C38 161.4(3) . . . .
Cr4 O14 C42 O13 -8.4(7) . . . .
Cr4 O14 C42 C43 172.1(3) . . . .
Cr4 O16 C47 O15 -16.3(6) . . . .
Cr4 O16 C47 C48 161.1(3) . . . .
Cr4 O17 C52 O18 -10.3(6) . . . .
Cr4 O17 C52 C53 167.6(3) . . . .
Cr4 O19 C57 O20 -1.2(7) . . . .
Cr4 O19 C57 C58 -177.8(3) . . . .
Cr5 O18 C52 O17 18.1(7) . . . .
Cr5 O18 C52 C53 -159.9(3) . . . .
Cr5 O20 C57 O19 11.0(7) . . . .
Cr5 O20 C57 C58 -172.4(3) . . . .
Cr5 O21 C62 O22 -1.1(8) . . . .
Cr5 O21 C62 C63 177.0(3) . . . .
Cr5 O23 C67 O24 -3.2(7) . . . .
Cr5 O23 C67 C68 -179.0(3) . . . .
Cr6 O22 C62 O21 -20.1(7) . . . .
Cr6 O22 C62 C63 161.8(3) . . . .
Cr6 O24 C67 O23 -13.9(6) . . . .
Cr6 O24 C67 C68 162.0(3) . . . .
Cr6 O25 C72 O26 8.0(7) . . . .
Cr6 O25 C72 C73 -174.6(3) . . . .
Cr6 O27 C77 O28 20.7(6) . . . .
Cr6 O27 C77 C78 -159.7(3) . . . .
Cr7 O26 C72 O25 16.5(7) . . . .
Cr7 O26 C72 C73 -160.9(3) . . . .
Cr7 O28 C77 O27 7.8(7) . . . .
Cr7 O28 C77 C78 -171.8(3) . . . .
Cr7 O29 C82 O30 -8.9(8) . . . .
Cr7 O29 C82 C83 170.6(4) . . . .
Cr7 O31 C87 O32 -12.3(7) . . . .
Cr7 O31 C87 C88 170.4(3) . . . .
F7 Cr7 F8 Cr1 129.2(7) . . . .
F7 Cr7 F8 Ni1A 133.9(3) . . . .
F8 Cr1 F1 Cr1A -138.5(4) . . . .
F8 Cr1 F1 Ni1A -148(29) . . . .
O1 Cr1 F1 Cr1A -51.3(9) . . . .
O1 Cr1 F1 Ni1A -61(28) . . . .
O1 C1 C2 C3 177.2(3) . . . .
O1 C1 C2 C4 -0.6(5) . . . .
O2 C1 C2 C3 -2.3(5) . . . .
O2 C1 C2 C4 180.0(3) . . . .
O3 Cr1 F1 Cr1A 45.1(10) . . . .
O3 Cr1 F1 Ni1A 35(28) . . . .
O3 C17 C18 C19 128.9(4) . . . .
O3 C17 C18 C20 -113.9(5) . . . .
O3 C17 C18 C21 4.8(6) . . . .
O4 C17 C18 C19 -51.6(5) . . . .
O4 C17 C18 C20 65.5(5) . . . .
O4 C17 C18 C21 -175.7(4) . . . .
O5 C22 C23 C24 80.1(4) . . . .
O5 C22 C23 C25 -37.1(5) . . . .
O5 C22 C23 C26 -160.3(4) . . . .
O6 C22 C23 C24 -98.0(4) . . . .
O6 C22 C23 C25 144.8(4) . . . .
O6 C22 C23 C26 21.6(5) . . . .
O7 C27 C28 C29 -145.8(9) . . . .
O7 C27 C28 C29A -143(2) . . . .
O7 C27 C28 C30 -30.7(8) . . . .
O7 C27 C28 C30A 1(2) . . . .
O7 C27 C28 C31 86.3(11) . . . .
O7 C27 C28 C31A 110.8(11) . . . .
O8 C27 C28 C29 36.0(10) . . . .
O8 C27 C28 C29A 38(2) . . . .
O8 C27 C28 C30 151.1(7) . . . .
O8 C27 C28 C30A -177.3(19) . . . .
O8 C27 C28 C31 -92.0(11) . . . .
O8 C27 C28 C31A -67.4(11) . . . .
O9 C32 C33 C34 175.2(4) . . . .
O9 C32 C33 C35 53.3(5) . . . .
O9 C32 C33 C36 -64.2(5) . . . .
O10 C32 C33 C34 -6.8(6) . . . .
O10 C32 C33 C35 -128.7(4) . . . .
O10 C32 C33 C36 113.7(4) . . . .
O11 C37 C38 C39 -73.9(7) . . . .
O11 C37 C38 C39A -142.7(13) . . . .
O11 C37 C38 C40 42.5(8) . . . .
O11 C37 C38 C40A -13.9(15) . . . .
O11 C37 C38 C41 170.7(7) . . . .
O11 C37 C38 C41A 105.2(12) . . . .
O12 C37 C38 C39 104.9(7) . . . .
O12 C37 C38 C39A 36.2(14) . . . .
O12 C37 C38 C40 -138.6(7) . . . .
O12 C37 C38 C40A 164.9(14) . . . .
O12 C37 C38 C41 -10.4(8) . . . .
O12 C37 C38 C41A -76.0(12) . . . .
O13 C42 C43 C44 114.2(4) . . . .
O13 C42 C43 C45 -5.0(6) . . . .
O13 C42 C43 C46 -126.1(4) . . . .
O14 C42 C43 C44 -66.3(5) . . . .
O14 C42 C43 C45 174.5(4) . . . .
O14 C42 C43 C46 53.4(5) . . . .
O15 C47 C48 C49 -9.6(6) . . . .
O15 C47 C48 C50 110.2(5) . . . .
O15 C47 C48 C51 -131.2(4) . . . .
O16 C47 C48 C49 172.8(4) . . . .
O16 C47 C48 C50 -67.4(5) . . . .
O16 C47 C48 C51 51.2(5) . . . .
O17 C52 C53 C54 22.4(6) . . . .
O17 C52 C53 C55 -101.2(5) . . . .
O17 C52 C53 C56 142.8(4) . . . .
O18 C52 C53 C54 -159.5(5) . . . .
O18 C52 C53 C55 76.9(6) . . . .
O18 C52 C53 C56 -39.1(5) . . . .
O19 C57 C58 C59 115.5(5) . . . .
O19 C57 C58 C60 -6.6(5) . . . .
O19 C57 C58 C61 -127.9(4) . . . .
O20 C57 C58 C59 -61.3(5) . . . .
O20 C57 C58 C60 176.5(4) . . . .
O20 C57 C58 C61 55.3(5) . . . .
O21 C62 C63 C64 63.0(6) . . . .
O21 C62 C63 C65 -55.1(6) . . . .
O21 C62 C63 C66 -177.3(5) . . . .
O22 C62 C63 C64 -118.8(5) . . . .
O22 C62 C63 C65 123.1(5) . . . .
O22 C62 C63 C66 1.0(7) . . . .
O23 C67 C68 C69 -34.2(10) . . . .
O23 C67 C68 C69A -8.0(16) . . . .
O23 C67 C68 C70 86.3(11) . . . .
O23 C67 C68 C70A 106.7(13) . . . .
O23 C67 C68 C71 -153.8(8) . . . .
O23 C67 C68 C71A -137.9(15) . . . .
O24 C67 C68 C69 149.6(10) . . . .
O24 C67 C68 C69A 175.8(16) . . . .
O24 C67 C68 C70 -89.9(11) . . . .
O24 C67 C68 C70A -69.5(13) . . . .
O24 C67 C68 C71 30.0(9) . . . .
O24 C67 C68 C71A 45.9(16) . . . .
O25 C72 C73 C74 158.7(9) . . . .
O25 C72 C73 C74A -118.3(9) . . . .
O25 C72 C73 C75 40.2(8) . . . .
O25 C72 C73 C75A 129.9(8) . . . .
O25 C72 C73 C76 -72.3(11) . . . .
O25 C72 C73 C76A 0.8(12) . . . .
O26 Cr7 F8 Cr1 -141.3(7) . . . .
O26 Cr7 F8 Ni1A -136.6(3) . . . .
O26 C72 C73 C74 -23.7(10) . . . .
O26 C72 C73 C74A 59.2(9) . . . .
O26 C72 C73 C75 -142.3(8) . . . .
O26 C72 C73 C75A -52.5(9) . . . .
O26 C72 C73 C76 105.3(11) . . . .
O26 C72 C73 C76A 178.4(11) . . . .
O27 C77 C78 C79 119.1(4) . . . .
O27 C77 C78 C80 -0.9(5) . . . .
O27 C77 C78 C81 -123.5(4) . . . .
O28 C77 C78 C79 -61.2(5) . . . .
O28 C77 C78 C80 178.8(4) . . . .
O28 C77 C78 C81 56.1(5) . . . .
O29 Cr7 F8 Cr1 -52.5(7) . . . .
O29 Cr7 F8 Ni1A -47.8(3) . . . .
O29 C82 C83 C84 100.8(8) . . . .
O29 C82 C83 C84A 51.4(11) . . . .
O29 C82 C83 C85 -19.1(11) . . . .
O29 C82 C83 C85A -59.8(13) . . . .
O29 C82 C83 C86 -149.9(8) . . . .
O29 C82 C83 C86A 154(2) . . . .
O30 C82 C83 C84 -79.6(9) . . . .
O30 C82 C83 C84A -129.0(10) . . . .
O30 C82 C83 C85 160.4(10) . . . .
O30 C82 C83 C85A 119.7(12) . . . .
O30 C82 C83 C86 29.6(10) . . . .
O30 C82 C83 C86A -26(2) . . . .
O31 Cr7 F8 Cr1 41.2(7) . . . .
O31 Cr7 F8 Ni1A 45.9(3) . . . .
O31 C87 C88 C89 -52.5(12) . . . .
O31 C87 C88 C89A -33.9(17) . . . .
O31 C87 C88 C90 63.4(9) . . . .
O31 C87 C88 C90A 93.9(15) . . . .
O31 C87 C88 C91 179.3(10) . . . .
O31 C87 C88 C91A -149.3(14) . . . .
O32 Cr1 F1 Cr1A 130.9(5) . . . .
O32 Cr1 F1 Ni1A 121(29) . . . .
O32 C87 C88 C89 129.9(11) . . . .
O32 C87 C88 C89A 148.5(17) . . . .
O32 C87 C88 C90 -114.2(9) . . . .
O32 C87 C88 C90A -83.7(15) . . . .
O32 C87 C88 C91 1.7(11) . . . .
O32 C87 C88 C91A 33.1(14) . . . .
N1 C5 C12 N3 179.3(3) . . . .
N1 C5 C12 C13 -1.2(5) . . . .
N1 C6 C7 N2 -175.8(3) . . . .
N1 C6 C7 C8 3.7(5) . . . .
N2 C7 C8 C9 0.0(6) . . . .
N3 C12 C13 C14 -0.1(6) . . . .
C1 C2 C3 C5 -178.9(3) . . . .
C1 C2 C4 C6 177.7(3) . . . .
C2 C3 C5 N1 1.4(5) . . . .
C2 C3 C5 C12 -178.5(3) . . . .
C2 C4 C6 N1 1.2(5) . . . .
C2 C4 C6 C7 -179.3(3) . . . .
C3 C2 C4 C6 -0.1(5) . . . .
C3 C5 C12 N3 -0.8(5) . . . .
C3 C5 C12 C13 178.7(4) . . . .
C4 C2 C3 C5 -1.1(5) . . . .
C4 C6 C7 N2 4.7(5) . . . .
C4 C6 C7 C8 -175.9(4) . . . .
C5 N1 C6 C4 -0.9(5) . . . .
C5 N1 C6 C7 179.5(3) . . . .
C5 C12 C13 C14 -179.6(4) . . . .
C6 N1 C5 C3 -0.4(5) . . . .
C6 N1 C5 C12 179.5(3) . . . .
C6 C7 C8 C9 -179.4(4) . . . .
C7 N2 C11 C10 -0.3(7) . . . .
C7 C8 C9 C10 0.0(6) . . . .
C8 C9 C10 C11 -0.1(7) . . . .
C9 C10 C11 N2 0.3(8) . . . .
C11 N2 C7 C6 179.5(4) . . . .
C11 N2 C7 C8 0.1(6) . . . .
C12 N3 C16 C15 -0.5(7) . . . .
C12 C13 C14 C15 -0.7(7) . . . .
C13 C14 C15 C16 0.8(7) . . . .
C14 C15 C16 N3 -0.3(7) . . . .
C16 N3 C12 C5 -179.9(4) . . . .
C16 N3 C12 C13 0.6(6) . . . .
N4 C95 C96 C97 169.0(7) . . . .
N4 C95 C96A C97 -154.9(11) . . . .
C92 C93 C94 N4 178.8(6) . . . .
C94 N4 C95 C96 165.9(8) . . . .
C94 N4 C95 C96A -148.4(16) . . . .
C95 N4 C94 C93 177.6(5) . . . .
Ni1A O1 C1 O2 20.9(6) . . . .
Ni1A O1 C1 C2 -158.5(3) . . . .
Ni1A O3 C17 O4 -25.7(7) . . . .
Ni1A O3 C17 C18 153.8(4) . . . .
Ni1A O30 C82 O29 -11.1(8) . . . .
Ni1A O30 C82 C83 169.4(5) . . . .
Ni1A O32 C87 O31 -11.3(7) . . . .
Ni1A O32 C87 C88 166.0(4) . . . .
