#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:07:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303726 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/89/7718921.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_7718921
loop_
_publ_author_name
'Huffman, Lucy S. X.'
'Seshadri, Anjana'
'Hastings, Christopher D.'
'Brennessel, William W.'
'Franco, Ignacio'
'Barnett, Brandon R.'
_publ_section_title
;
 Assessing structure and dynamics of iron complexes supported by
 tris(amidate)amine ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10719
_journal_page_last               10724
_journal_paper_doi               10.1039/d5dt01284h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C33 H39 F Fe N4 O9, C16 H36 N'
_chemical_formula_sum            'C49 H75 F Fe N5 O9'
_chemical_formula_weight         952.99
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-12-16
_audit_creation_method
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_audit_update_record
;
2025-02-07 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9191(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0306(4)
_cell_length_b                   23.0834(3)
_cell_length_c                   15.06554(17)
_cell_measurement_reflns_used    16979
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      69.7920
_cell_measurement_theta_min      2.4640
_cell_volume                     9973.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -35.00   0.50   16.00    --  -47.28 -29.00 -86.00  172
  2  ω     -2.00  47.00   0.50   16.00    --   47.28 -29.00 -86.00   98
  3  ω     -2.00  47.00   0.50   16.00    --   47.28 -29.00 -86.00   98
  4  ω     58.00 102.00   0.50   16.00    --   47.28  29.00  74.00   88
  5  ω   -117.00 -79.00   0.50   32.00    --  -91.75 -29.00 -86.00   76
  6  ω    110.00 168.00   0.50   32.00    --  108.47  29.00  74.00  116
  7  ω    -84.00 -40.00   0.50   16.00    --  -47.28 125.00-150.00   88
  8  ω    -21.00  27.00   0.50   16.00    --  -47.28  29.00  74.00   96
  9  ω     -2.00  28.00   0.50   16.00    --  -47.28  19.00 -90.00   60
 10  ω    -10.00  23.00   0.50   16.00    --  -47.28  19.00-150.00   66
 11  ω    -56.00 -30.00   0.50   32.00    --  -91.75  61.00 150.00   52
 12  ω    -55.00 -20.00   0.50   32.00    --  -91.75  61.00 -90.00   70
 13  ω    -54.00 -27.00   0.50   32.00    --  -91.75  61.00-180.00   54
 14  ω    -52.00 -20.00   0.50   32.00    --  -91.75  61.00-150.00   64
 15  ω    -54.00 -20.00   0.50   32.00    --  -91.75  61.00-120.00   68
 16  ω    -53.00 -27.00   0.50   32.00    --  -91.75  61.00  60.00   52
 17  ω     49.00  75.00   0.50   32.00    --  108.47-125.00-180.00   52
 18  ω     47.00  84.00   0.50   32.00    --  108.47 -61.00 -60.00   74
 19  ω     37.00  64.00   0.50   32.00    --  108.47 -45.00 -90.00   54
 20  ω     82.00 111.00   0.50   32.00    --  108.47-125.00-180.00   58
 21  ω     37.00  63.00   0.50   32.00    --  108.47 -45.00 150.00   52
 22  ω     42.00  84.00   0.50   32.00    --  108.47 -61.00 120.00   84
 23  ω     39.00 111.00   0.50   32.00    --  108.47-125.00 150.00  144
 24  ω     37.00  62.00   0.50   32.00    --  108.47 -45.00-180.00   50
 25  ω     37.00  62.00   0.50   32.00    --  108.47 -45.00 -30.00   50
 26  ω     37.00  62.00   0.50   32.00    --  108.47 -45.00   0.00   50
 27  ω     36.00 101.00   0.50   32.00    --  108.47 -77.00 -60.00  130
 28  ω     38.00  64.00   0.50   32.00    --  108.47 -45.00-120.00   52
 29  ω     39.00  66.00   0.50   32.00    --  108.47 -61.00   0.00   54
 30  ω     37.00  62.00   0.50   32.00    --  108.47 -61.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0033192000
_diffrn_orient_matrix_UB_12      0.0254241000
_diffrn_orient_matrix_UB_13      -0.0933471000
_diffrn_orient_matrix_UB_21      0.0536104000
_diffrn_orient_matrix_UB_22      -0.0030070000
_diffrn_orient_matrix_UB_23      0.0209993000
_diffrn_orient_matrix_UB_31      -0.0012339000
_diffrn_orient_matrix_UB_32      -0.0616206000
_diffrn_orient_matrix_UB_33      -0.0395010000
_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  0.0686
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75017
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.170
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         18819
_refine_ls_number_restraints     659
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0514
_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)+(0.0772P)²+1.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12855
_reflns_number_total             18819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01284h8.cif
_cod_data_source_block           brblh06
_cod_depositor_comments
'Adding full bibliography for 7718917--7718921.cif.'
_cod_database_code               7718921
_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.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.322
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-O5 \\sim C12-O5A
 with sigma of 0.02
 O5-C15 \\sim O5A-C15A
 with sigma of 0.02
 C12-C15 \\sim C12-C15A
 with sigma of 0.04
 C58-C59 \\sim C58-C59A
 with sigma of 0.02
 O17-C65 \\sim O18-C66 \\sim O17A-C65A \\sim O18A-C66A \\sim O14-C48 \\sim
O14A-C48A
 with sigma of 0.02
 C61-O17 \\sim C63-O18 \\sim C61A-O17A \\sim C63A-O18A \\sim C45-O14 \\sim
C45-O14A
 with sigma of 0.02
 C61-C65 \\sim C63-C66 \\sim C61A-C65A \\sim C63A-C66A \\sim C45-C48 \\sim
C45-C48A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
All non-hydrogen atoms have similar U: within 0.4A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 0.4A
Uanis(C97) \\sim Ueq, Uanis(C97A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59A) \\sim Ueq, Uanis(C65A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C12, O5A, C15A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N10A, C91, C92, C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10A, C95, C96, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10A, C91A, C92A, C93A, C94A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10A, C95A, C96A, C97A, C98A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, C76A, C77A, C78A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C59, C60, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C59A, C60A, C61A, C62A, C63A, C64A}
{C79, C80A, C81A, C82A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C79, C80, C81, C82}
{C59, C64, C63, C62, C61, C60} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C59, C60, C61, C62, C63, C64}
{C75, C76A, C77A, C78A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C75, C76, C77, C78}
{N10, C87, C88, C89, C90} sigma for 1-2: 0.02, 1-3: 0.04
{N10, C91, C92, C93, C94} sigma for 1-2: 0.02, 1-3: 0.04
{N10, C95, C96, C97, C98} sigma for 1-2: 0.02, 1-3: 0.04
{N10A, C83A, C84A, C85A, C86A} sigma for 1-2: 0.02, 1-3: 0.04
{N10A, C87A, C88A, C89A, C90A} sigma for 1-2: 0.02, 1-3: 0.04
{N10A, C91A, C92A, C93A, C94A} sigma for 1-2: 0.02, 1-3: 0.04
{N10A, C95A, C96A, C97A, C98A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N10, C83, C84, C85, C86}
6. Others
 Sof(O17A)=Sof(O18A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(C62A)=
 Sof(H62A)=Sof(C63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(O17)=Sof(O18)=Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(C62)=Sof(H62)=
 Sof(C63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=
 Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
 Sof(O14A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(O14)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77C)=
 Sof(H77D)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(3)
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(3)
 Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C81A)=Sof(H81C)=
 Sof(H81D)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=1-FVAR(4)
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(4)
 Sof(N10A)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C88A)=Sof(H88C)=Sof(H88D)=
 Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=
 Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C91A)=
 Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=
 Sof(H93D)=Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C95A)=Sof(H95C)=
 Sof(H95D)=Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=
 Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(5)
 Sof(N10)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=
 Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=
 Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=
 Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=
 Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(5)
 Sof(O5A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(6)
 Sof(O5)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C87(H87A,H87B), C88(H88A,
 H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
 C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C87A(H87C,H87D), C88A(H88C,
 H88D), C89A(H89C,H89D), C83A(H83C,H83D), C84A(H84C,H84D), C85A(H85C,H85D),
 C91A(H91C,H91D), C92A(H92C,H92D), C93A(H93C,H93D), C95A(H95C,H95D), C96A(H96C,
 H96D), C97A(H97C,H97D), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C75(H75A,
 H75B), C75(H75C,H75D), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B),
 C79(H79C,H79D), C80(H80A,H80B), C81(H81A,H81B), C76A(H76C,H76D), C77A(H77C,
 H77D), C80A(H80C,H80D), C81A(H81C,H81D)
7.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C18(H18), C20(H20), C22(H22), C27(H27), C29(H29),
 C31(H31), C42(H42), C44(H44), C46(H46), C51(H51), C53(H53), C55(H55), C60(H60),
  C62(H62), C64(H64), C60A(H60A), C62A(H62A), C64A(H64A)
7.c Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C), C98(H98A,H98B,
 H98C), C90A(H90D,H90E,H90F), C86A(H86D,H86E,H86F), C94A(H94D,H94E,H94F),
 C98A(H98D,H98E,H98F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C47(H47A,
 H47B,H47C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C70(H70A,H70B,H70C),
 C74(H74A,H74B,H74C), C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C48(H48A,H48B,
 H48C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C48A(H48D,H48E,H48F),
 C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C78A(H78D,H78E,H78F), C82A(H82D,
 H82E,H82F), C15A(H15D,H15E,H15F)
;
_olex2_submission_original_sample_id brblh06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.699
_oxdiff_exptl_absorpt_empirical_full_min 0.426
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
Fe1 Fe 0.62666(2) 0.74960(2) 0.23959(3) 0.02398(10) Uani 1 1 d . . . . .
Fe2 Fe 0.86084(2) 0.24422(2) 0.26733(2) 0.02345(10) Uani 1 1 d . . . . .
F1 F 0.62754(5) 0.75251(6) 0.36042(9) 0.0316(3) Uani 1 1 d . . . . .
F2 F 0.86181(5) 0.25283(6) 0.14783(9) 0.0308(3) Uani 1 1 d . . . . .
O1 O 0.61327(7) 0.56735(8) 0.24876(14) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.76046(7) 0.82764(9) 0.27369(13) 0.0441(5) Uani 1 1 d . . . . .
O3 O 0.50245(9) 0.84868(11) 0.19662(16) 0.0636(7) Uani 1 1 d . . . . .
O4 O 0.67526(8) 0.54803(9) 0.57068(13) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.7810(8) 0.6706(17) 0.4559(17) 0.052(2) Uani 0.59(3) 1 d D U P A 1
O6 O 0.73959(10) 0.90508(12) 0.57654(15) 0.0703(8) Uani 1 1 d . . . . .
O7 O 0.60484(12) 0.95786(12) 0.3754(2) 0.0861(10) Uani 1 1 d . . . . .
O8 O 0.46633(8) 0.79717(12) 0.50036(15) 0.0631(7) Uani 1 1 d . . . . .
O9 O 0.49487(9) 0.62133(11) 0.35588(18) 0.0632(7) Uani 1 1 d . . . . .
O10 O 0.83093(7) 0.06812(8) 0.21206(14) 0.0425(5) Uani 1 1 d . . . . .
O11 O 0.76374(7) 0.37952(8) 0.23914(13) 0.0404(5) Uani 1 1 d . . . . .
O12 O 1.00335(7) 0.29122(11) 0.33316(14) 0.0579(7) Uani 1 1 d . . . . .
O13 O 0.91303(8) 0.07391(11) -0.05606(15) 0.0572(6) Uani 1 1 d . . . . .
O15 O 0.69164(8) 0.34868(10) -0.08246(15) 0.0542(6) Uani 1 1 d . . . . .
O16 O 0.71293(8) 0.16398(8) 0.03821(14) 0.0445(5) Uani 1 1 d . . . . .
N1 N 0.62620(8) 0.74565(9) 0.08625(14) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.62120(8) 0.66345(9) 0.21574(14) 0.0308(5) Uani 1 1 d . . . . .
N3 N 0.68901(8) 0.78536(9) 0.22791(14) 0.0306(5) Uani 1 1 d . . . . .
N4 N 0.57000(8) 0.79751(9) 0.19336(14) 0.0301(5) Uani 1 1 d . . . . .
N5 N 0.85537(7) 0.23211(10) 0.41614(14) 0.0292(5) Uani 1 1 d . . . . .
N6 N 0.84631(7) 0.15915(9) 0.27239(14) 0.0294(5) Uani 1 1 d . . . . .
N7 N 0.80907(7) 0.30020(9) 0.28172(14) 0.0281(5) Uani 1 1 d . . . . .
N8 N 0.92629(7) 0.26698(9) 0.32505(14) 0.0278(5) Uani 1 1 d . . . . .
N9 N 0.88448(8) 0.60894(10) 0.67821(14) 0.0317(5) Uani 1 1 d . . . . .
N10 N 0.63118(19) 0.3978(2) 0.2899(4) 0.0318(6) Uani 0.720(3) 1 d D U P B 1
C83 C 0.66760(13) 0.44557(16) 0.2938(3) 0.0316(9) Uani 0.720(3) 1 d D . P B 1
H83A H 0.682220 0.443274 0.238703 0.038 Uiso 0.720(3) 1 calc R U P B 1
H83B H 0.651485 0.483405 0.292907 0.038 Uiso 0.720(3) 1 calc R U P B 1
C84 C 0.70593(16) 0.4443(2) 0.3745(3) 0.0302(11) Uani 0.720(3) 1 d D U P B 1
H84A H 0.719521 0.404906 0.382087 0.036 Uiso 0.720(3) 1 calc R U P B 1
H84B H 0.692970 0.454290 0.429564 0.036 Uiso 0.720(3) 1 calc R U P B 1
C85 C 0.74363(13) 0.48796(17) 0.3598(3) 0.0310(9) Uani 0.720(3) 1 d D U P B 1
H85A H 0.754624 0.479264 0.302240 0.037 Uiso 0.720(3) 1 calc R U P B 1
H85B H 0.730004 0.527363 0.355384 0.037 Uiso 0.720(3) 1 calc R U P B 1
C86 C 0.7850(2) 0.4867(3) 0.4354(4) 0.0495(16) Uani 0.720(3) 1 d D U P B 1
H86A H 0.773863 0.491600 0.493199 0.074 Uiso 0.720(3) 1 calc R U P B 1
H86B H 0.806482 0.518207 0.427010 0.074 Uiso 0.720(3) 1 calc R U P B 1
H86C H 0.801136 0.449473 0.434850 0.074 Uiso 0.720(3) 1 calc R U P B 1
C87 C 0.65255(13) 0.34192(16) 0.2630(3) 0.0328(9) Uani 0.720(3) 1 d D . P B 1
H87A H 0.681644 0.334909 0.305425 0.039 Uiso 0.720(3) 1 calc R U P B 1
H87B H 0.661350 0.347413 0.202687 0.039 Uiso 0.720(3) 1 calc R U P B 1
C88 C 0.62233(19) 0.2875(2) 0.2605(4) 0.0347(13) Uani 0.720(3) 1 d D U P B 1
H88A H 0.616929 0.277632 0.321972 0.042 Uiso 0.720(3) 1 calc R U P B 1
H88B H 0.591722 0.294614 0.222969 0.042 Uiso 0.720(3) 1 calc R U P B 1
C89 C 0.64702(17) 0.23791(17) 0.2216(3) 0.0406(10) Uani 0.720(3) 1 d D U P B 1
H89A H 0.679432 0.235626 0.253586 0.049 Uiso 0.720(3) 1 calc R U P B 1
H89B H 0.648475 0.246301 0.157629 0.049 Uiso 0.720(3) 1 calc R U P B 1
C90 C 0.6236(2) 0.1794(2) 0.2280(4) 0.0457(13) Uani 0.720(3) 1 d D U P B 1
H90A H 0.624219 0.169279 0.291311 0.069 Uiso 0.720(3) 1 calc R U P B 1
H90B H 0.640296 0.149843 0.198850 0.069 Uiso 0.720(3) 1 calc R U P B 1
H90C H 0.591196 0.181542 0.197906 0.069 Uiso 0.720(3) 1 calc R U P B 1
C91 C 0.58873(14) 0.41552(19) 0.2227(3) 0.0454(11) Uani 0.720(3) 1 d D . P B 1
H91A H 0.562488 0.389732 0.231024 0.054 Uiso 0.720(3) 1 calc R U P B 1
H91B H 0.579847 0.455396 0.237301 0.054 Uiso 0.720(3) 1 calc R U P B 1
C92 C 0.5945(3) 0.4139(7) 0.1254(5) 0.060(2) Uani 0.720(3) 1 d D U P B 1
H92A H 0.594083 0.373146 0.104646 0.072 Uiso 0.720(3) 1 calc R U P B 1
H92B H 0.624964 0.430957 0.118124 0.072 Uiso 0.720(3) 1 calc R U P B 1
C93 C 0.5557(2) 0.4473(3) 0.0689(4) 0.092(2) Uani 0.720(3) 1 d D U P B 1
H93A H 0.560336 0.489238 0.080552 0.110 Uiso 0.720(3) 1 calc R U P B 1
H93B H 0.525459 0.436158 0.086676 0.110 Uiso 0.720(3) 1 calc R U P B 1
C94 C 0.5541(4) 0.4355(4) -0.0321(5) 0.108(4) Uani 0.720(3) 1 d D U P B 1
H94A H 0.584943 0.442894 -0.048711 0.162 Uiso 0.720(3) 1 calc R U P B 1
H94B H 0.531098 0.461037 -0.066801 0.162 Uiso 0.720(3) 1 calc R U P B 1
H94C H 0.545417 0.394997 -0.045144 0.162 Uiso 0.720(3) 1 calc R U P B 1
C95 C 0.61454(15) 0.38966(16) 0.3804(3) 0.0375(10) Uani 0.720(3) 1 d D . P B 1
H95A H 0.590829 0.358497 0.373958 0.045 Uiso 0.720(3) 1 calc R U P B 1
H95B H 0.641292 0.376167 0.424433 0.045 Uiso 0.720(3) 1 calc R U P B 1
C96 C 0.5940(3) 0.4424(6) 0.4188(4) 0.0542(16) Uani 0.720(3) 1 d D U P B 1
H96A H 0.614888 0.475913 0.415608 0.065 Uiso 0.720(3) 1 calc R U P B 1
H96B H 0.563523 0.451503 0.382073 0.065 Uiso 0.720(3) 1 calc R U P B 1
C97 C 0.5873(4) 0.4335(3) 0.5130(5) 0.108(3) Uani 0.720(3) 1 d D U P B 1
H97A H 0.617998 0.429022 0.551442 0.130 Uiso 0.720(3) 1 calc R U P B 1
H97B H 0.569138 0.397622 0.517768 0.130 Uiso 0.720(3) 1 calc R U P B 1
C98 C 0.5608(5) 0.4865(5) 0.5462(7) 0.095(4) Uani 0.720(3) 1 d D U P B 1
H98A H 0.583436 0.515138 0.574205 0.143 Uiso 0.720(3) 1 calc R U P B 1
H98B H 0.541474 0.473385 0.590129 0.143 Uiso 0.720(3) 1 calc R U P B 1
H98C H 0.540869 0.504272 0.494855 0.143 Uiso 0.720(3) 1 calc R U P B 1
N10A N 0.6302(4) 0.4005(5) 0.2881(8) 0.0316(10) Uani 0.280(3) 1 d D U P B 2
C87A C 0.6138(3) 0.3379(4) 0.2885(6) 0.032(2) Uani 0.280(3) 1 d D . P B 2
H87C H 0.617171 0.324880 0.351779 0.039 Uiso 0.280(3) 1 calc R U P B 2
H87D H 0.580078 0.337172 0.264227 0.039 Uiso 0.280(3) 1 calc R U P B 2
C88A C 0.6377(5) 0.2941(4) 0.2370(9) 0.032(3) Uani 0.280(3) 1 d D U P B 2
H88C H 0.632697 0.304367 0.172407 0.039 Uiso 0.280(3) 1 calc R U P B 2
H88D H 0.671712 0.294687 0.258801 0.039 Uiso 0.280(3) 1 calc R U P B 2
C89A C 0.6189(4) 0.2344(4) 0.2488(7) 0.033(2) Uani 0.280(3) 1 d D U P B 2
H89C H 0.584789 0.234880 0.228893 0.039 Uiso 0.280(3) 1 calc R U P B 2
H89D H 0.624433 0.224658 0.313589 0.039 Uiso 0.280(3) 1 calc R U P B 2
C90A C 0.6402(5) 0.1874(5) 0.1978(11) 0.047(4) Uani 0.280(3) 1 d D U P B 2
H90D H 0.635359 0.196899 0.133618 0.071 Uiso 0.280(3) 1 calc R U P B 2
H90E H 0.625218 0.150250 0.206761 0.071 Uiso 0.280(3) 1 calc R U P B 2
H90F H 0.673658 0.184655 0.220001 0.071 Uiso 0.280(3) 1 calc R U P B 2
C83A C 0.6801(3) 0.4029(4) 0.3381(6) 0.030(2) Uani 0.280(3) 1 d D . P B 2
H83C H 0.679799 0.390719 0.400970 0.036 Uiso 0.280(3) 1 calc R U P B 2
H83D H 0.698998 0.374342 0.310508 0.036 Uiso 0.280(3) 1 calc R U P B 2
C84A C 0.7038(4) 0.4606(5) 0.3392(8) 0.034(3) Uani 0.280(3) 1 d D U P B 2
H84C H 0.681070 0.491567 0.346630 0.040 Uiso 0.280(3) 1 calc R U P B 2
H84D H 0.714856 0.466841 0.281040 0.040 Uiso 0.280(3) 1 calc R U P B 2
C85A C 0.7447(3) 0.4645(4) 0.4147(8) 0.040(3) Uani 0.280(3) 1 d D U P B 2
H85C H 0.733161 0.477786 0.469743 0.048 Uiso 0.280(3) 1 calc R U P B 2
H85D H 0.757899 0.425239 0.426731 0.048 Uiso 0.280(3) 1 calc R U P B 2
C86A C 0.7833(5) 0.5047(7) 0.3967(12) 0.055(4) Uani 0.280(3) 1 d D U P B 2
H86D H 0.796880 0.490215 0.345253 0.083 Uiso 0.280(3) 1 calc R U P B 2
H86E H 0.807512 0.506250 0.449773 0.083 Uiso 0.280(3) 1 calc R U P B 2
H86F H 0.770625 0.543578 0.383240 0.083 Uiso 0.280(3) 1 calc R U P B 2
C91A C 0.6320(3) 0.4219(4) 0.1926(6) 0.033(2) Uani 0.280(3) 1 d D . P B 2
H91C H 0.643382 0.462429 0.195668 0.040 Uiso 0.280(3) 1 calc R U P B 2
H91D H 0.654900 0.398175 0.166244 0.040 Uiso 0.280(3) 1 calc R U P B 2
C92A C 0.5861(8) 0.420(2) 0.1315(14) 0.059(2) Uani 0.280(3) 1 d D U P B 2
H92C H 0.562828 0.442545 0.157983 0.071 Uiso 0.280(3) 1 calc R U P B 2
H92D H 0.575019 0.378899 0.126322 0.071 Uiso 0.280(3) 1 calc R U P B 2
C93A C 0.5896(6) 0.4426(9) 0.0394(10) 0.098(5) Uani 0.280(3) 1 d D U P B 2
H93C H 0.604031 0.412656 0.005530 0.118 Uiso 0.280(3) 1 calc R U P B 2
H93D H 0.610297 0.476842 0.045538 0.118 Uiso 0.280(3) 1 calc R U P B 2
C94A C 0.5425(10) 0.4596(14) -0.0140(16) 0.109(10) Uani 0.280(3) 1 d D U P B 2
H94D H 0.543178 0.453858 -0.078203 0.164 Uiso 0.280(3) 1 calc R U P B 2
H94E H 0.536208 0.500430 -0.002724 0.164 Uiso 0.280(3) 1 calc R U P B 2
H94F H 0.517973 0.435453 0.004744 0.164 Uiso 0.280(3) 1 calc R U P B 2
C95A C 0.5967(4) 0.4386(4) 0.3320(7) 0.040(2) Uani 0.280(3) 1 d D . P B 2
H95C H 0.599869 0.479147 0.312340 0.048 Uiso 0.280(3) 1 calc R U P B 2
H95D H 0.564366 0.426078 0.309813 0.048 Uiso 0.280(3) 1 calc R U P B 2
C96A C 0.6046(9) 0.4370(18) 0.4338(10) 0.0535(19) Uani 0.280(3) 1 d D U P B 2
H96C H 0.609881 0.396457 0.454541 0.064 Uiso 0.280(3) 1 calc R U P B 2
H96D H 0.632696 0.459785 0.457300 0.064 Uiso 0.280(3) 1 calc R U P B 2
C97A C 0.5630(4) 0.4614(7) 0.4698(9) 0.058(3) Uani 0.280(3) 1 d D U P B 2
H97C H 0.536662 0.433760 0.458443 0.070 Uiso 0.280(3) 1 calc R U P B 2
H97D H 0.553187 0.498116 0.438520 0.070 Uiso 0.280(3) 1 calc R U P B 2
C98A C 0.5760(9) 0.4729(11) 0.5746(10) 0.057(5) Uani 0.280(3) 1 d D U P B 2
H98D H 0.580979 0.435780 0.606320 0.086 Uiso 0.280(3) 1 calc R U P B 2
H98E H 0.550416 0.493779 0.595946 0.086 Uiso 0.280(3) 1 calc R U P B 2
H98F H 0.604512 0.496111 0.586302 0.086 Uiso 0.280(3) 1 calc R U P B 2
C1 C 0.62226(11) 0.68407(11) 0.05976(18) 0.0345(6) Uani 1 1 d . . . . .
H1A H 0.653715 0.667174 0.061166 0.041 Uiso 1 1 calc R U . . .
H1B H 0.605132 0.680512 -0.002149 0.041 Uiso 1 1 calc R U . . .
C2 C 0.59647(10) 0.65205(11) 0.12457(18) 0.0338(6) Uani 1 1 d . . . . .
H2A H 0.563874 0.665937 0.118721 0.041 Uiso 1 1 calc R U . . .
H2B H 0.596054 0.609964 0.111799 0.041 Uiso 1 1 calc R U . . .
C3 C 0.67069(10) 0.77099(12) 0.06850(17) 0.0327(6) Uani 1 1 d . . . . .
H3A H 0.666777 0.813010 0.056518 0.039 Uiso 1 1 calc R U . . .
H3B H 0.680369 0.752427 0.015087 0.039 Uiso 1 1 calc R U . . .
C4 C 0.70704(10) 0.76123(12) 0.14922(18) 0.0324(6) Uani 1 1 d . . . . .
H4A H 0.713330 0.719286 0.157792 0.039 Uiso 1 1 calc R U . . .
H4B H 0.736467 0.780803 0.141245 0.039 Uiso 1 1 calc R U . . .
C5 C 0.58579(10) 0.77973(12) 0.04395(18) 0.0329(6) Uani 1 1 d . . . . .
H5A H 0.558198 0.754267 0.029589 0.039 Uiso 1 1 calc R U . . .
H5B H 0.592496 0.797220 -0.012670 0.039 Uiso 1 1 calc R U . . .
C6 C 0.57596(10) 0.82704(12) 0.10860(18) 0.0345(6) Uani 1 1 d . . . . .
H6A H 0.602271 0.854746 0.119112 0.041 Uiso 1 1 calc R U . . .
H6B H 0.547283 0.848498 0.083961 0.041 Uiso 1 1 calc R U . . .
C7 C 0.62971(10) 0.61645(11) 0.26865(19) 0.0331(6) Uani 1 1 d . . . . .
C8 C 0.66281(10) 0.62115(11) 0.35589(19) 0.0318(6) Uani 1 1 d . . . . .
C9 C 0.65384(10) 0.58782(11) 0.42712(19) 0.0329(6) Uani 1 1 d . . . . .
H9 H 0.624842 0.568258 0.423928 0.040 Uiso 1 1 calc R U . . .
C10 C 0.68726(10) 0.58274(11) 0.50390(19) 0.0347(6) Uani 1 1 d . . . . .
C11 C 0.72925(10) 0.61146(12) 0.5098(2) 0.0366(7) Uani 1 1 d . . . . .
H11 H 0.752264 0.607528 0.561660 0.044 Uiso 1 1 calc R U . . .
C12 C 0.73728(10) 0.64631(12) 0.4385(2) 0.0397(7) Uani 1 1 d D . . . .
C13 C 0.70472(10) 0.65137(12) 0.3618(2) 0.0374(7) Uani 1 1 d . . . . .
H13 H 0.710819 0.675180 0.313474 0.045 Uiso 1 1 calc R U . . .
C14 C 0.70943(12) 0.54032(15) 0.6494(2) 0.0490(8) Uani 1 1 d . . . . .
H14A H 0.737347 0.522161 0.632575 0.073 Uiso 1 1 calc R U . . .
H14B H 0.696612 0.515441 0.692270 0.073 Uiso 1 1 calc R U . . .
H14C H 0.717666 0.578092 0.677054 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7834(3) 0.7232(3) 0.4013(8) 0.045(2) Uani 0.59(3) 1 d D U P A 1
H15A H 0.782556 0.712297 0.338223 0.067 Uiso 0.59(3) 1 calc R U P A 1
H15B H 0.812508 0.743942 0.422548 0.067 Uiso 0.59(3) 1 calc R U P A 1
H15C H 0.756822 0.748312 0.406947 0.067 Uiso 0.59(3) 1 calc R U P A 1
C16 C 0.71847(10) 0.82038(12) 0.28042(18) 0.0342(6) Uani 1 1 d . . . . .
C17 C 0.69934(11) 0.85616(12) 0.35049(19) 0.0379(7) Uani 1 1 d . . . . .
C18 C 0.72650(12) 0.86425(14) 0.4333(2) 0.0463(8) Uani 1 1 d . . . . .
H18 H 0.755164 0.844051 0.448254 0.056 Uiso 1 1 calc R U . . .
C19 C 0.71148(14) 0.90244(15) 0.4952(2) 0.0507(9) Uani 1 1 d . . . . .
C20 C 0.67131(15) 0.93292(14) 0.4737(2) 0.0560(10) Uani 1 1 d . . . . .
H20 H 0.661837 0.959561 0.515463 0.067 Uiso 1 1 calc R U . . .
C21 C 0.64417(15) 0.92484(14) 0.3902(2) 0.0573(10) Uani 1 1 d . . . . .
C22 C 0.65760(13) 0.88620(12) 0.3284(2) 0.0459(8) Uani 1 1 d . . . . .
H22 H 0.638578 0.880380 0.271836 0.055 Uiso 1 1 calc R U . . .
C23 C 0.72683(18) 0.9432(2) 0.6427(2) 0.0838(15) Uani 1 1 d . . . . .
H23A H 0.728350 0.983321 0.622046 0.126 Uiso 1 1 calc R U . . .
H23B H 0.748359 0.938155 0.699042 0.126 Uiso 1 1 calc R U . . .
H23C H 0.694993 0.934435 0.652590 0.126 Uiso 1 1 calc R U . . .
C24 C 0.5757(2) 0.9513(3) 0.2915(4) 0.146(3) Uani 1 1 d . . . . .
H24A H 0.591362 0.967396 0.243841 0.218 Uiso 1 1 calc R U . . .
H24B H 0.546310 0.971991 0.292664 0.218 Uiso 1 1 calc R U . . .
H24C H 0.569283 0.910126 0.279875 0.218 Uiso 1 1 calc R U . . .
C25 C 0.53071(11) 0.80981(13) 0.2257(2) 0.0412(7) Uani 1 1 d . . . . .
C26 C 0.51763(10) 0.77240(14) 0.3000(2) 0.0415(7) Uani 1 1 d . . . . .
C27 C 0.50038(10) 0.79964(16) 0.3698(2) 0.0445(8) Uani 1 1 d . . . . .
H27 H 0.500940 0.840680 0.374572 0.053 Uiso 1 1 calc R U . . .
C28 C 0.48219(11) 0.76611(17) 0.4331(2) 0.0501(9) Uani 1 1 d . . . . .
C29 C 0.48085(11) 0.70702(17) 0.4267(2) 0.0520(9) Uani 1 1 d . . . . .
H29 H 0.468008 0.684622 0.469822 0.062 Uiso 1 1 calc R U . . .
C30 C 0.49846(11) 0.68006(16) 0.3566(2) 0.0494(8) Uani 1 1 d . . . . .
C31 C 0.51716(10) 0.71266(14) 0.2930(2) 0.0437(8) Uani 1 1 d . . . . .
H31 H 0.529406 0.694100 0.245426 0.052 Uiso 1 1 calc R U . . .
C32 C 0.44094(15) 0.7659(2) 0.5594(3) 0.0793(13) Uani 1 1 d . . . . .
H32A H 0.415398 0.744434 0.523822 0.119 Uiso 1 1 calc R U . . .
H32B H 0.428154 0.793283 0.598992 0.119 Uiso 1 1 calc R U . . .
H32C H 0.461916 0.738775 0.595742 0.119 Uiso 1 1 calc R U . . .
C33 C 0.50510(16) 0.59157(17) 0.2786(3) 0.0757(12) Uani 1 1 d . . . . .
H33A H 0.486371 0.607893 0.224649 0.114 Uiso 1 1 calc R U . . .
H33B H 0.497694 0.550370 0.283268 0.114 Uiso 1 1 calc R U . . .
H33C H 0.538290 0.595940 0.274510 0.114 Uiso 1 1 calc R U . . .
C34 C 0.84505(10) 0.17036(12) 0.42968(19) 0.0372(7) Uani 1 1 d . . . . .
H34A H 0.826234 0.166368 0.478809 0.045 Uiso 1 1 calc R U . . .
H34B H 0.874474 0.148573 0.446610 0.045 Uiso 1 1 calc R U . . .
C35 C 0.81834(10) 0.14617(12) 0.34320(18) 0.0356(6) Uani 1 1 d . . . . .
H35A H 0.814063 0.103826 0.348417 0.043 Uiso 1 1 calc R U . . .
H35B H 0.787262 0.164613 0.329482 0.043 Uiso 1 1 calc R U . . .
C36 C 0.81714(10) 0.27007(13) 0.43531(18) 0.0354(6) Uani 1 1 d . . . . .
H36A H 0.822892 0.282542 0.498938 0.042 Uiso 1 1 calc R U . . .
H36B H 0.787152 0.248852 0.424487 0.042 Uiso 1 1 calc R U . . .
C37 C 0.81504(10) 0.32214(13) 0.37436(17) 0.0359(7) Uani 1 1 d . . . . .
H37A H 0.788507 0.347355 0.382972 0.043 Uiso 1 1 calc R U . . .
H37B H 0.844178 0.344938 0.387706 0.043 Uiso 1 1 calc R U . . .
C38 C 0.90038(9) 0.25070(12) 0.46852(17) 0.0319(6) Uani 1 1 d . . . . .
H38A H 0.906533 0.228697 0.525540 0.038 Uiso 1 1 calc R U . . .
H38B H 0.899067 0.292415 0.483179 0.038 Uiso 1 1 calc R U . . .
C39 C 0.93883(9) 0.23994(12) 0.41400(17) 0.0312(6) Uani 1 1 d . . . . .
H39A H 0.968408 0.256627 0.445089 0.037 Uiso 1 1 calc R U . . .
H39B H 0.943313 0.197759 0.407126 0.037 Uiso 1 1 calc R U . . .
C40 C 0.85269(10) 0.11489(12) 0.21752(19) 0.0331(6) Uani 1 1 d . . . . .
C41 C 0.89145(10) 0.12085(11) 0.1619(2) 0.0348(6) Uani 1 1 d . . . . .
C42 C 0.88507(10) 0.09787(12) 0.07663(19) 0.0352(6) Uani 1 1 d . . . . .
H42 H 0.855616 0.082643 0.050860 0.042 Uiso 1 1 calc R U . . .
C43 C 0.92244(11) 0.09721(13) 0.0284(2) 0.0428(7) Uani 1 1 d . . . . .
C44 C 0.96513(12) 0.11798(15) 0.0658(3) 0.0566(9) Uani 1 1 d . . . . .
H44 H 0.990242 0.118100 0.032213 0.068 Uiso 1 1 calc R U . . .
C45 C 0.97165(13) 0.13911(18) 0.1541(3) 0.0753(13) Uani 1 1 d D . . . .
C46 C 0.93448(11) 0.14176(15) 0.2009(3) 0.0570(10) Uani 1 1 d . . . . .
H46 H 0.938430 0.157883 0.259575 0.068 Uiso 1 1 calc R U . . .
C47 C 0.95208(13) 0.0658(2) -0.1021(2) 0.0735(13) Uani 1 1 d . . . . .
H47A H 0.941373 0.049556 -0.161825 0.110 Uiso 1 1 calc R U . . .
H47B H 0.974283 0.039016 -0.067743 0.110 Uiso 1 1 calc R U . . .
H47C H 0.967337 0.103100 -0.108131 0.110 Uiso 1 1 calc R U . . .
C49 C 0.77862(9) 0.33064(11) 0.22277(18) 0.0297(6) Uani 1 1 d . . . . .
C50 C 0.75719(9) 0.30293(11) 0.13534(17) 0.0282(6) Uani 1 1 d . . . . .
C51 C 0.73797(9) 0.34003(12) 0.06688(18) 0.0333(6) Uani 1 1 d . . . . .
H51 H 0.742650 0.380683 0.072419 0.040 Uiso 1 1 calc R U . . .
C52 C 0.71188(10) 0.31677(13) -0.00961(19) 0.0364(7) Uani 1 1 d . . . . .
C53 C 0.70385(10) 0.25776(12) -0.01717(19) 0.0352(6) Uani 1 1 d . . . . .
H53 H 0.684986 0.242290 -0.068907 0.042 Uiso 1 1 calc R U . . .
C54 C 0.72361(9) 0.22153(12) 0.05152(18) 0.0323(6) Uani 1 1 d . . . . .
C55 C 0.75078(9) 0.24366(11) 0.12776(18) 0.0294(6) Uani 1 1 d . . . . .
H55 H 0.764784 0.218486 0.174107 0.035 Uiso 1 1 calc R U . . .
C56 C 0.69904(15) 0.40961(15) -0.0793(3) 0.0681(11) Uani 1 1 d . . . . .
H56A H 0.683747 0.427144 -0.135441 0.102 Uiso 1 1 calc R U . . .
H56B H 0.732574 0.417648 -0.071535 0.102 Uiso 1 1 calc R U . . .
H56C H 0.685909 0.426021 -0.028664 0.102 Uiso 1 1 calc R U . . .
C57 C 0.73559(16) 0.12452(14) 0.1041(3) 0.0746(13) Uani 1 1 d . . . . .
H57A H 0.725942 0.084824 0.087251 0.112 Uiso 1 1 calc R U . . .
H57B H 0.726900 0.133720 0.162821 0.112 Uiso 1 1 calc R U . . .
H57C H 0.769459 0.127969 0.107400 0.112 Uiso 1 1 calc R U . . .
C58 C 0.96204(10) 0.29242(14) 0.29403(19) 0.0403(7) Uani 1 1 d D . . . .
C67 C 0.93186(9) 0.58548(12) 0.71952(18) 0.0331(6) Uani 1 1 d . . . . .
H67A H 0.956206 0.609005 0.697300 0.040 Uiso 1 1 calc R U . . .
H67B H 0.935481 0.590892 0.785423 0.040 Uiso 1 1 calc R U . . .
C68 C 0.94064(10) 0.52254(13) 0.7008(2) 0.0383(7) Uani 1 1 d . . . . .
H68A H 0.945513 0.517802 0.637575 0.046 Uiso 1 1 calc R U . . .
H68B H 0.913324 0.498969 0.710173 0.046 Uiso 1 1 calc R U . . .
C69 C 0.98427(11) 0.50194(14) 0.7646(2) 0.0457(8) Uani 1 1 d . . . . .
H69A H 0.997217 0.467360 0.738437 0.055 Uiso 1 1 calc R U . . .
H69B H 1.008226 0.532793 0.769754 0.055 Uiso 1 1 calc R U . . .
C70 C 0.97404(12) 0.48694(16) 0.8583(2) 0.0565(9) Uani 1 1 d . . . . .
H70A H 0.963123 0.521654 0.886248 0.085 Uiso 1 1 calc R U . . .
H70B H 1.002526 0.472597 0.895269 0.085 Uiso 1 1 calc R U . . .
H70C H 0.949892 0.456944 0.853679 0.085 Uiso 1 1 calc R U . . .
C71 C 0.84465(9) 0.57826(12) 0.71474(18) 0.0330(6) Uani 1 1 d . . . . .
H71A H 0.815524 0.600101 0.694877 0.040 Uiso 1 1 calc R U . . .
H71B H 0.840737 0.539299 0.687125 0.040 Uiso 1 1 calc R U . . .
C72 C 0.85033(11) 0.57129(15) 0.8155(2) 0.0445(8) Uani 1 1 d . . . . .
H72A H 0.854756 0.609720 0.844757 0.053 Uiso 1 1 calc R U . . .
H72B H 0.878213 0.547412 0.836596 0.053 Uiso 1 1 calc R U . . .
C73 C 0.80695(10) 0.54209(12) 0.84104(19) 0.0363(7) Uani 1 1 d . . . . .
H73A H 0.779798 0.568172 0.825959 0.044 Uiso 1 1 calc R U . . .
H73B H 0.800436 0.506032 0.805743 0.044 Uiso 1 1 calc R U . . .
C74 C 0.81346(12) 0.52776(15) 0.9407(2) 0.0505(8) Uani 1 1 d . . . . .
H74A H 0.838880 0.499720 0.954866 0.076 Uiso 1 1 calc R U . . .
H74B H 0.784571 0.511124 0.955671 0.076 Uiso 1 1 calc R U . . .
H74C H 0.821109 0.563184 0.975703 0.076 Uiso 1 1 calc R U . . .
C75 C 0.88527(11) 0.67302(12) 0.7020(2) 0.0414(7) Uani 1 1 d D . . . .
H75A H 0.884219 0.676097 0.767173 0.050 Uiso 0.748(8) 1 calc R U P C 1
H75B H 0.915758 0.688745 0.691843 0.050 Uiso 0.748(8) 1 calc R U P C 1
H75C H 0.911665 0.692161 0.679294 0.050 Uiso 0.252(8) 1 calc R U P C 2
H75D H 0.889701 0.677674 0.768077 0.050 Uiso 0.252(8) 1 calc R U P C 2
C76 C 0.8482(2) 0.7118(3) 0.6544(7) 0.0498(16) Uani 0.748(8) 1 d D U P C 1
H76A H 0.817053 0.697691 0.663649 0.060 Uiso 0.748(8) 1 calc R U P C 1
H76B H 0.849416 0.711786 0.589138 0.060 Uiso 0.748(8) 1 calc R U P C 1
C77 C 0.8559(3) 0.7729(3) 0.6915(6) 0.078(3) Uani 0.748(8) 1 d D U P C 1
H77A H 0.848981 0.773655 0.753804 0.094 Uiso 0.748(8) 1 calc R U P C 1
H77B H 0.889097 0.783345 0.693525 0.094 Uiso 0.748(8) 1 calc R U P C 1
C78 C 0.8261(2) 0.8172(2) 0.6366(5) 0.081(2) Uani 0.748(8) 1 d D . P C 1
H78A H 0.828499 0.811968 0.572959 0.121 Uiso 0.748(8) 1 calc R U P C 1
H78B H 0.836821 0.856111 0.655809 0.121 Uiso 0.748(8) 1 calc R U P C 1
H78C H 0.793571 0.812334 0.645364 0.121 Uiso 0.748(8) 1 calc R U P C 1
C79 C 0.87650(10) 0.60038(14) 0.57744(18) 0.0404(7) Uani 1 1 d D . . . .
H79A H 0.843798 0.610880 0.554119 0.048 Uiso 0.626(15) 1 calc R U P D 1
H79B H 0.880268 0.558684 0.564960 0.048 Uiso 0.626(15) 1 calc R U P D 1
H79C H 0.847386 0.620329 0.551073 0.048 Uiso 0.374(15) 1 calc R U P D 2
H79D H 0.872630 0.558548 0.563815 0.048 Uiso 0.374(15) 1 calc R U P D 2
C80 C 0.9086(4) 0.6350(6) 0.5246(7) 0.045(3) Uani 0.626(15) 1 d D U P D 1
H80A H 0.941578 0.624215 0.544623 0.054 Uiso 0.626(15) 1 calc R U P D 1
H80B H 0.905140 0.677081 0.534724 0.054 Uiso 0.626(15) 1 calc R U P D 1
C81 C 0.8940(4) 0.6202(6) 0.4217(7) 0.083(4) Uani 0.626(15) 1 d D U P D 1
H81A H 0.859544 0.621445 0.406902 0.100 Uiso 0.626(15) 1 calc R U P D 1
H81B H 0.906622 0.650394 0.385411 0.100 Uiso 0.626(15) 1 calc R U P D 1
C82 C 0.9101(4) 0.5642(5) 0.3968(7) 0.082(3) Uani 0.626(15) 1 d D U P D 1
H82A H 0.944254 0.563118 0.409019 0.123 Uiso 0.626(15) 1 calc R U P D 1
H82B H 0.899557 0.557461 0.332667 0.123 Uiso 0.626(15) 1 calc R U P D 1
H82C H 0.897465 0.534000 0.431920 0.123 Uiso 0.626(15) 1 calc R U P D 1
O14 O 1.01841(17) 0.1465(4) 0.2002(5) 0.054(2) Uani 0.611(16) 1 d D U P E 1
O17 O 1.0190(3) 0.3561(4) 0.0184(4) 0.057(2) Uani 0.711(17) 1 d D U P F 1
O18 O 0.8857(3) 0.4421(3) 0.0949(5) 0.0525(16) Uani 0.711(17) 1 d D U P F 1
C48 C 1.0293(2) 0.1500(4) 0.2959(6) 0.050(2) Uani 0.611(16) 1 d D U P E 1
H48A H 1.063127 0.147806 0.314096 0.075 Uiso 0.611(16) 1 calc R U P E 1
H48B H 1.014367 0.117759 0.322941 0.075 Uiso 0.611(16) 1 calc R U P E 1
H48C H 1.017737 0.186784 0.316366 0.075 Uiso 0.611(16) 1 calc R U P E 1
C59 C 0.9550(3) 0.3227(4) 0.2047(5) 0.0336(18) Uani 0.711(17) 1 d D U P F 1
C60 C 0.9897(4) 0.3188(5) 0.1510(6) 0.0412(19) Uani 0.711(17) 1 d D U P F 1
H60 H 1.014675 0.292099 0.164661 0.049 Uiso 0.711(17) 1 calc R U P F 1
C61 C 0.9870(3) 0.3551(4) 0.0767(5) 0.046(2) Uani 0.711(17) 1 d D U P F 1
C62 C 0.9519(3) 0.3962(4) 0.0604(5) 0.046(2) Uani 0.711(17) 1 d D U P F 1
H62 H 0.950927 0.421704 0.010656 0.055 Uiso 0.711(17) 1 calc R U P F 1
C63 C 0.9183(4) 0.4004(4) 0.1157(5) 0.0421(18) Uani 0.711(17) 1 d D U P F 1
C64 C 0.9205(4) 0.3633(5) 0.1899(7) 0.039(2) Uani 0.711(17) 1 d D U P F 1
H64 H 0.898132 0.366415 0.229550 0.047 Uiso 0.711(17) 1 calc R U P F 1
C65 C 1.0533(3) 0.3114(6) 0.0271(6) 0.071(3) Uani 0.711(17) 1 d D U P F 1
H65A H 1.072422 0.315257 -0.020830 0.106 Uiso 0.711(17) 1 calc R U P F 1
H65B H 1.037909 0.273518 0.022499 0.106 Uiso 0.711(17) 1 calc R U P F 1
H65C H 1.073300 0.314699 0.085640 0.106 Uiso 0.711(17) 1 calc R U P F 1
C66 C 0.8492(4) 0.4461(6) 0.1478(6) 0.066(2) Uani 0.711(17) 1 d D U P F 1
H66A H 0.829092 0.479181 0.127333 0.100 Uiso 0.711(17) 1 calc R U P F 1
H66B H 0.862573 0.451540 0.211010 0.100 Uiso 0.711(17) 1 calc R U P F 1
H66C H 0.830647 0.410439 0.141271 0.100 Uiso 0.711(17) 1 calc R U P F 1
O14A O 1.0113(3) 0.1723(6) 0.1566(11) 0.072(4) Uani 0.389(16) 1 d D U P E 2
O17A O 0.9995(8) 0.3756(9) 0.0141(11) 0.059(4) Uani 0.289(17) 1 d D U P F 2
O18A O 0.8728(7) 0.4571(9) 0.1165(15) 0.060(5) Uani 0.289(17) 1 d D U P F 2
C48A C 1.0272(5) 0.1764(10) 0.2521(13) 0.084(5) Uani 0.389(16) 1 d D U P E 2
H48D H 1.061220 0.180254 0.263209 0.126 Uiso 0.389(16) 1 calc R U P E 2
H48E H 1.018062 0.141427 0.281853 0.126 Uiso 0.389(16) 1 calc R U P E 2
H48F H 1.013079 0.210425 0.276181 0.126 Uiso 0.389(16) 1 calc R U P E 2
C59A C 0.9482(7) 0.3370(8) 0.2171(10) 0.023(4) Uani 0.289(17) 1 d D U P F 2
C60A C 0.9774(9) 0.3337(11) 0.1521(15) 0.041(5) Uani 0.289(17) 1 d D U P F 2
H60A H 1.001154 0.305038 0.156413 0.050 Uiso 0.289(17) 1 calc R U P F 2
C61A C 0.9717(8) 0.3728(9) 0.0805(13) 0.041(5) Uani 0.289(17) 1 d D U P F 2
C62A C 0.9354(8) 0.4121(10) 0.0702(14) 0.048(5) Uani 0.289(17) 1 d D U P F 2
H62A H 0.931610 0.438435 0.021246 0.057 Uiso 0.289(17) 1 calc R U P F 2
C63A C 0.9048(8) 0.4128(10) 0.1312(14) 0.046(5) Uani 0.289(17) 1 d D U P F 2
C64A C 0.9092(8) 0.3725(12) 0.2021(16) 0.032(5) Uani 0.289(17) 1 d D U P F 2
H64A H 0.885663 0.369639 0.239246 0.038 Uiso 0.289(17) 1 calc R U P F 2
C65A C 1.0375(9) 0.3344(10) 0.0249(15) 0.050(6) Uani 0.289(17) 1 d D U P F 2
H65D H 1.056746 0.340533 -0.022243 0.076 Uiso 0.289(17) 1 calc R U P F 2
H65E H 1.024906 0.294938 0.020491 0.076 Uiso 0.289(17) 1 calc R U P F 2
H65F H 1.056618 0.339808 0.083938 0.076 Uiso 0.289(17) 1 calc R U P F 2
C66A C 0.8422(8) 0.4647(12) 0.181(2) 0.073(7) Uani 0.289(17) 1 d D U P F 2
H66D H 0.820629 0.496566 0.162253 0.110 Uiso 0.289(17) 1 calc R U P F 2
H66E H 0.860504 0.473693 0.239689 0.110 Uiso 0.289(17) 1 calc R U P F 2
H66F H 0.824515 0.428927 0.185517 0.110 Uiso 0.289(17) 1 calc R U P F 2
C76A C 0.8392(7) 0.7016(9) 0.660(3) 0.0497(19) Uani 0.252(8) 1 d D U P C 2
H76C H 0.830314 0.686276 0.598308 0.060 Uiso 0.252(8) 1 calc R U P C 2
H76D H 0.814626 0.690030 0.695174 0.060 Uiso 0.252(8) 1 calc R U P C 2
C77A C 0.8405(7) 0.7667(8) 0.6554(15) 0.064(5) Uani 0.252(8) 1 d D U P C 2
H77C H 0.807861 0.780634 0.646099 0.077 Uiso 0.252(8) 1 calc R U P C 2
H77D H 0.855328 0.780969 0.715017 0.077 Uiso 0.252(8) 1 calc R U P C 2
C78A C 0.8645(6) 0.7950(8) 0.5867(12) 0.083(6) Uani 0.252(8) 1 d D . P C 2
H78D H 0.896742 0.781009 0.592954 0.124 Uiso 0.252(8) 1 calc R U P C 2
H78E H 0.864485 0.837036 0.595301 0.124 Uiso 0.252(8) 1 calc R U P C 2
H78F H 0.848166 0.785453 0.526612 0.124 Uiso 0.252(8) 1 calc R U P C 2
C80A C 0.9171(6) 0.6240(11) 0.5345(11) 0.046(3) Uani 0.374(15) 1 d D U P D 2
H80C H 0.941119 0.593501 0.535178 0.055 Uiso 0.374(15) 1 calc R U P D 2
H80D H 0.931431 0.657096 0.570463 0.055 Uiso 0.374(15) 1 calc R U P D 2
C81A C 0.9009(5) 0.6444(6) 0.4350(9) 0.041(3) Uani 0.374(15) 1 d D U P D 2
H81C H 0.877224 0.675263 0.434977 0.049 Uiso 0.374(15) 1 calc R U P D 2
H81D H 0.927956 0.661447 0.411692 0.049 Uiso 0.374(15) 1 calc R U P D 2
C82A C 0.8810(8) 0.5975(9) 0.3734(9) 0.092(6) Uani 0.374(15) 1 d D U P D 2
H82D H 0.877172 0.562461 0.408146 0.138 Uiso 0.374(15) 1 calc R U P D 2
H82E H 0.902079 0.589448 0.329996 0.138 Uiso 0.374(15) 1 calc R U P D 2
H82F H 0.850588 0.609737 0.341249 0.138 Uiso 0.374(15) 1 calc R U P D 2
O5A O 0.7783(11) 0.678(2) 0.446(3) 0.052(2) Uani 0.41(3) 1 d D U P A 2
C15A C 0.7920(6) 0.7028(13) 0.3631(14) 0.086(6) Uani 0.41(3) 1 d D U P A 2
H15D H 0.789425 0.673025 0.316190 0.129 Uiso 0.41(3) 1 calc R U P A 2
H15E H 0.824263 0.716622 0.375825 0.129 Uiso 0.41(3) 1 calc R U P A 2
H15F H 0.771316 0.735262 0.342429 0.129 Uiso 0.41(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 10 0.2730
1 15 0 0.0400
-1 -15 1 0.0082
-18 3 0 0.0093
18 -3 0 0.0093
3 0 -10 0.2213
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Fe1 N1 179.52(8) . . ?
F1 Fe1 N2 101.70(8) . . ?
F1 Fe1 N3 101.44(8) . . ?
F1 Fe1 N4 102.11(8) . . ?
N2 Fe1 N1 78.20(8) . . ?
N3 Fe1 N1 78.20(8) . . ?
N3 Fe1 N2 115.64(9) . . ?
N4 Fe1 N1 78.35(8) . . ?
N4 Fe1 N2 116.16(9) . . ?
N4 Fe1 N3 116.09(9) . . ?
F2 Fe2 N5 176.86(7) . . ?
F2 Fe2 N6 100.36(8) . . ?
F2 Fe2 N7 99.36(8) . . ?
F2 Fe2 N8 103.82(8) . . ?
N6 Fe2 N5 78.29(8) . . ?
N6 Fe2 N7 117.16(9) . . ?
N6 Fe2 N8 115.06(9) . . ?
N7 Fe2 N5 78.88(8) . . ?
N7 Fe2 N8 116.79(9) . . ?
N8 Fe2 N5 79.32(8) . . ?
C10 O4 C14 117.2(2) . . ?
C12 O5 C15 110.5(13) . . ?
C19 O6 C23 118.2(4) . . ?
C21 O7 C24 117.1(3) . . ?
C28 O8 C32 117.2(3) . . ?
C30 O9 C33 117.6(3) . . ?
C43 O13 C47 116.3(3) . . ?
C52 O15 C56 117.3(2) . . ?
C54 O16 C57 116.5(2) . . ?
C1 N1 Fe1 107.25(15) . . ?
C1 N1 C3 111.4(2) . . ?
C3 N1 Fe1 107.18(15) . . ?
C5 N1 Fe1 107.00(15) . . ?
C5 N1 C1 112.0(2) . . ?
C5 N1 C3 111.7(2) . . ?
C2 N2 Fe1 110.80(16) . . ?
C7 N2 Fe1 133.23(19) . . ?
C7 N2 C2 115.3(2) . . ?
C4 N3 Fe1 110.45(16) . . ?
C16 N3 Fe1 133.79(18) . . ?
C16 N3 C4 115.3(2) . . ?
C6 N4 Fe1 110.64(16) . . ?
C25 N4 Fe1 133.38(18) . . ?
C25 N4 C6 115.9(2) . . ?
C34 N5 Fe2 107.42(16) . . ?
C34 N5 C38 112.8(2) . . ?
C36 N5 Fe2 106.70(15) . . ?
C36 N5 C34 111.7(2) . . ?
C36 N5 C38 110.6(2) . . ?
C38 N5 Fe2 107.28(14) . . ?
C35 N6 Fe2 111.67(17) . . ?
C40 N6 Fe2 131.94(18) . . ?
C40 N6 C35 115.8(2) . . ?
C37 N7 Fe2 110.02(16) . . ?
C49 N7 Fe2 133.25(17) . . ?
C49 N7 C37 114.5(2) . . ?
C39 N8 Fe2 111.28(16) . . ?
C58 N8 Fe2 133.50(18) . . ?
C58 N8 C39 114.1(2) . . ?
C67 N9 C71 112.0(2) . . ?
C67 N9 C75 105.7(2) . . ?
C75 N9 C71 110.5(2) . . ?
C79 N9 C67 110.6(2) . . ?
C79 N9 C71 107.1(2) . . ?
C79 N9 C75 110.9(2) . . ?
C83 N10 C91 108.4(4) . . ?
C83 N10 C95 111.6(4) . . ?
C87 N10 C83 108.5(4) . . ?
C87 N10 C91 111.9(4) . . ?
C87 N10 C95 109.5(4) . . ?
C91 N10 C95 106.9(4) . . ?
N10 C83 H83A 108.3 . . ?
N10 C83 H83B 108.3 . . ?
H83A C83 H83B 107.4 . . ?
C84 C83 N10 115.8(4) . . ?
C84 C83 H83A 108.3 . . ?
C84 C83 H83B 108.3 . . ?
C83 C84 H84A 109.9 . . ?
C83 C84 H84B 109.9 . . ?
C83 C84 C85 108.9(4) . . ?
H84A C84 H84B 108.3 . . ?
C85 C84 H84A 109.9 . . ?
C85 C84 H84B 109.9 . . ?
C84 C85 H85A 109.2 . . ?
C84 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C86 C85 C84 112.2(4) . . ?
C86 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N10 C87 H87A 108.1 . . ?
N10 C87 H87B 108.1 . . ?
N10 C87 C88 116.7(4) . . ?
H87A C87 H87B 107.3 . . ?
C88 C87 H87A 108.1 . . ?
C88 C87 H87B 108.1 . . ?
C87 C88 H88A 109.9 . . ?
C87 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C89 C88 C87 109.1(4) . . ?
C89 C88 H88A 109.9 . . ?
C89 C88 H88B 109.9 . . ?
C88 C89 H89A 108.8 . . ?
C88 C89 H89B 108.8 . . ?
C88 C89 C90 113.8(4) . . ?
H89A C89 H89B 107.7 . . ?
C90 C89 H89A 108.8 . . ?
C90 C89 H89B 108.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 C91 H91A 108.3 . . ?
N10 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C92 C91 N10 116.1(5) . . ?
C92 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
C91 C92 H92A 109.6 . . ?
C91 C92 H92B 109.6 . . ?
C91 C92 C93 110.5(8) . . ?
H92A C92 H92B 108.1 . . ?
C93 C92 H92A 109.6 . . ?
C93 C92 H92B 109.6 . . ?
C92 C93 H93A 109.3 . . ?
C92 C93 H93B 109.3 . . ?
C92 C93 C94 111.7(8) . . ?
H93A C93 H93B 107.9 . . ?
C94 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
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 . . ?
N10 C95 H95A 108.2 . . ?
N10 C95 H95B 108.2 . . ?
H95A C95 H95B 107.4 . . ?
C96 C95 N10 116.2(5) . . ?
C96 C95 H95A 108.2 . . ?
C96 C95 H95B 108.2 . . ?
C95 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C95 112.0(8) . . ?
C97 C96 H96A 109.2 . . ?
C97 C96 H96B 109.2 . . ?
C96 C97 H97A 109.7 . . ?
C96 C97 H97B 109.7 . . ?
C96 C97 C98 110.0(8) . . ?
H97A C97 H97B 108.2 . . ?
C98 C97 H97A 109.7 . . ?
C98 C97 H97B 109.7 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C87A N10A C83A 107.9(9) . . ?
C87A N10A C91A 111.5(9) . . ?
C87A N10A C95A 108.8(9) . . ?
C83A N10A C91A 106.5(9) . . ?
C83A N10A C95A 112.5(9) . . ?
C91A N10A C95A 109.6(9) . . ?
N10A C87A H87C 107.9 . . ?
N10A C87A H87D 107.9 . . ?
H87C C87A H87D 107.2 . . ?
C88A C87A N10A 117.7(9) . . ?
C88A C87A H87C 107.9 . . ?
C88A C87A H87D 107.9 . . ?
C87A C88A H88C 109.6 . . ?
C87A C88A H88D 109.6 . . ?
H88C C88A H88D 108.1 . . ?
C89A C88A C87A 110.4(9) . . ?
C89A C88A H88C 109.6 . . ?
C89A C88A H88D 109.6 . . ?
C88A C89A H89C 108.7 . . ?
C88A C89A H89D 108.7 . . ?
C88A C89A C90A 114.4(9) . . ?
H89C C89A H89D 107.6 . . ?
C90A C89A H89C 108.7 . . ?
C90A C89A H89D 108.7 . . ?
C89A C90A H90D 109.5 . . ?
C89A C90A H90E 109.5 . . ?
C89A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
N10A C83A H83C 108.3 . . ?
N10A C83A H83D 108.3 . . ?
H83C C83A H83D 107.4 . . ?
C84A C83A N10A 115.9(8) . . ?
C84A C83A H83C 108.3 . . ?
C84A C83A H83D 108.3 . . ?
C83A C84A H84C 109.3 . . ?
C83A C84A H84D 109.3 . . ?
C83A C84A C85A 111.6(9) . . ?
H84C C84A H84D 108.0 . . ?
C85A C84A H84C 109.3 . . ?
C85A C84A H84D 109.3 . . ?
C84A C85A H85C 108.6 . . ?
C84A C85A H85D 108.6 . . ?
H85C C85A H85D 107.5 . . ?
C86A C85A C84A 114.8(11) . . ?
C86A C85A H85C 108.6 . . ?
C86A C85A H85D 108.6 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
N10A C91A H91C 108.7 . . ?
N10A C91A H91D 108.7 . . ?
H91C C91A H91D 107.6 . . ?
C92A C91A N10A 114.1(10) . . ?
C92A C91A H91C 108.7 . . ?
C92A C91A H91D 108.7 . . ?
C91A C92A H92C 109.2 . . ?
C91A C92A H92D 109.3 . . ?
C91A C92A C93A 111.8(15) . . ?
H92C C92A H92D 107.9 . . ?
C93A C92A H92C 109.3 . . ?
C93A C92A H92D 109.3 . . ?
C92A C93A H93C 108.9 . . ?
C92A C93A H93D 108.9 . . ?
C92A C93A C94A 113.2(17) . . ?
H93C C93A H93D 107.7 . . ?
C94A C93A H93C 108.9 . . ?
C94A C93A H93D 108.9 . . ?
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 . . ?
N10A C95A H95C 108.6 . . ?
N10A C95A H95D 108.6 . . ?
H95C C95A H95D 107.6 . . ?
C96A C95A N10A 114.6(10) . . ?
C96A C95A H95C 108.6 . . ?
C96A C95A H95D 108.6 . . ?
C95A C96A H96C 109.5 . . ?
C95A C96A H96D 109.5 . . ?
H96C C96A H96D 108.1 . . ?
C97A C96A C95A 110.6(13) . . ?
C97A C96A H96C 109.5 . . ?
C97A C96A H96D 109.5 . . ?
C96A C97A H97C 109.7 . . ?
C96A C97A H97D 109.7 . . ?
C96A C97A C98A 109.9(13) . . ?
H97C C97A H97D 108.2 . . ?
C98A C97A H97C 109.7 . . ?
C98A C97A H97D 109.7 . . ?
C97A C98A H98D 109.5 . . ?
C97A C98A H98E 109.5 . . ?
C97A C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.7(2) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 C1 107.2(2) . . ?
N2 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C4 108.6(2) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N3 C4 C3 107.6(2) . . ?
N3 C4 H4A 110.2 . . ?
N3 C4 H4B 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 108.8(2) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N4 C6 C5 106.3(2) . . ?
N4 C6 H6A 110.5 . . ?
N4 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
O1 C7 N2 124.1(3) . . ?
O1 C7 C8 116.3(2) . . ?
N2 C7 C8 119.5(2) . . ?
C9 C8 C7 117.9(2) . . ?
C9 C8 C13 119.9(3) . . ?
C13 C8 C7 121.6(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
O4 C10 C9 115.7(3) . . ?
O4 C10 C11 123.8(3) . . ?
C11 C10 C9 120.5(3) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
O5 C12 C11 110.4(6) . . ?
O5 C12 C13 128.1(6) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 O5A 119.6(9) . . ?
O5A C12 C11 119.0(9) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 C8 119.3(3) . . ?
C12 C13 H13 120.4 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N3 125.0(3) . . ?
O2 C16 C17 116.9(2) . . ?
N3 C16 C17 118.1(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C22 120.2(3) . . ?
C22 C17 C16 120.4(3) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
O6 C19 C18 114.9(4) . . ?
C20 C19 O6 124.3(3) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
O7 C21 C20 114.6(3) . . ?
O7 C21 C22 124.4(3) . . ?
C22 C21 C20 121.0(4) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 N4 125.1(3) . . ?
O3 C25 C26 116.4(3) . . ?
N4 C25 C26 118.4(2) . . ?
C27 C26 C25 117.8(3) . . ?
C31 C26 C25 121.0(3) . . ?
C31 C26 C27 120.7(3) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
O8 C28 C27 114.8(3) . . ?
C29 C28 O8 124.2(3) . . ?
C29 C28 C27 121.0(3) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
O9 C30 C29 114.6(3) . . ?
O9 C30 C31 124.8(3) . . ?
C29 C30 C31 120.6(3) . . ?
C26 C31 C30 119.1(3) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.9 . . ?
N5 C34 H34B 109.9 . . ?
N5 C34 C35 108.9(2) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
N6 C35 C34 106.4(2) . . ?
N6 C35 H35A 110.4 . . ?
N6 C35 H35B 110.4 . . ?
C34 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
N5 C36 H36A 110.0 . . ?
N5 C36 H36B 110.0 . . ?
N5 C36 C37 108.3(2) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
N7 C37 C36 106.9(2) . . ?
N7 C37 H37A 110.3 . . ?
N7 C37 H37B 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
N5 C38 H38A 109.8 . . ?
N5 C38 H38B 109.8 . . ?
N5 C38 C39 109.2(2) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
N8 C39 C38 109.1(2) . . ?
N8 C39 H39A 109.9 . . ?
N8 C39 H39B 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O10 C40 N6 125.6(3) . . ?
O10 C40 C41 117.1(2) . . ?
N6 C40 C41 117.2(2) . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 C46 120.8(3) . . ?
C46 C41 C40 119.9(3) . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.1(3) . . ?
C43 C42 H42 120.4 . . ?
O13 C43 C42 115.4(3) . . ?
C44 C43 O13 123.9(3) . . ?
C44 C43 C42 120.7(3) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 O14 118.6(3) . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 O14 120.2(4) . . ?
O14A C45 C44 102.1(6) . . ?
O14A C45 C46 132.6(5) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
O13 C47 H47A 109.5 . . ?
O13 C47 H47B 109.5 . . ?
O13 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O11 C49 N7 123.6(2) . . ?
O11 C49 C50 116.6(2) . . ?
N7 C49 C50 119.6(2) . . ?
C51 C50 C49 116.8(2) . . ?
C55 C50 C49 121.6(2) . . ?
C55 C50 C51 121.0(2) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 118.9(3) . . ?
C52 C51 H51 120.5 . . ?
O15 C52 C51 124.5(3) . . ?
O15 C52 C53 114.6(2) . . ?
C53 C52 C51 120.9(3) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
O16 C54 C53 114.7(2) . . ?
O16 C54 C55 124.4(3) . . ?
C53 C54 C55 120.9(3) . . ?
C50 C55 C54 119.0(2) . . ?
C50 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
O15 C56 H56A 109.5 . . ?
O15 C56 H56B 109.5 . . ?
O15 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O16 C57 H57A 109.5 . . ?
O16 C57 H57B 109.5 . . ?
O16 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 N8 124.3(3) . . ?
O12 C58 C59 114.8(4) . . ?
O12 C58 C59A 118.9(8) . . ?
N8 C58 C59 120.8(4) . . ?
N8 C58 C59A 115.2(8) . . ?
N9 C67 H67A 108.3 . . ?
N9 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 N9 115.8(2) . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
C67 C68 C69 109.1(2) . . ?
H68A C68 H68B 108.3 . . ?
C69 C68 H68A 109.9 . . ?
C69 C68 H68B 109.9 . . ?
C68 C69 H69A 109.0 . . ?
C68 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 C68 112.8(3) . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
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 . . ?
N9 C71 H71A 108.3 . . ?
N9 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N9 116.1(2) . . ?
C72 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C71 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
C71 C72 C73 109.5(2) . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 H72A 109.8 . . ?
C73 C72 H72B 109.8 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C74 C73 C72 111.3(3) . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
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 . . ?
N9 C75 H75A 107.5 . . ?
N9 C75 H75B 107.5 . . ?
N9 C75 H75C 109.7 . . ?
N9 C75 H75D 109.7 . . ?
N9 C75 C76A 109.9(10) . . ?
H75A C75 H75B 107.0 . . ?
H75C C75 H75D 108.2 . . ?
C76 C75 N9 119.1(4) . . ?
C76 C75 H75A 107.5 . . ?
C76 C75 H75B 107.5 . . ?
C76A C75 H75C 109.7 . . ?
C76A C75 H75D 109.7 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
C75 C76 C77 109.0(6) . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 H76A 109.9 . . ?
C77 C76 H76B 109.9 . . ?
C76 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 C76 112.9(6) . . ?
C78 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N9 C79 H79A 108.3 . . ?
N9 C79 H79B 108.3 . . ?
N9 C79 H79C 109.3 . . ?
N9 C79 H79D 109.3 . . ?
N9 C79 C80 116.1(5) . . ?
N9 C79 C80A 111.7(7) . . ?
H79A C79 H79B 107.4 . . ?
H79C C79 H79D 107.9 . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
C80A C79 H79C 109.3 . . ?
C80A C79 H79D 109.3 . . ?
C79 C80 H80A 110.2 . . ?
C79 C80 H80B 110.2 . . ?
C79 C80 C81 107.6(8) . . ?
H80A C80 H80B 108.5 . . ?
C81 C80 H80A 110.2 . . ?
C81 C80 H80B 110.2 . . ?
C80 C81 H81A 108.9 . . ?
C80 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 C80 113.5(10) . . ?
C82 C81 H81A 108.9 . . ?
C82 C81 H81B 108.9 . . ?
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 . . ?
C48 O14 C45 122.6(5) . . ?
C61 O17 C65 117.6(7) . . ?
C63 O18 C66 118.2(6) . . ?
O14 C48 H48A 109.5 . . ?
O14 C48 H48B 109.5 . . ?
O14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C60 C59 C58 118.8(7) . . ?
C64 C59 C58 117.4(7) . . ?
C64 C59 C60 121.9(6) . . ?
C59 C60 H60 120.8 . . ?
C59 C60 C61 118.3(7) . . ?
C61 C60 H60 120.8 . . ?
O17 C61 C60 124.3(7) . . ?
O17 C61 C62 115.4(6) . . ?
C62 C61 C60 120.2(6) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.7(6) . . ?
C63 C62 H62 119.7 . . ?
O18 C63 C62 116.4(6) . . ?
O18 C63 C64 124.2(7) . . ?
C62 C63 C64 119.4(7) . . ?
C59 C64 C63 119.3(7) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
O17 C65 H65A 109.5 . . ?
O17 C65 H65B 109.5 . . ?
O17 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O18 C66 H66A 109.5 . . ?
O18 C66 H66B 109.5 . . ?
O18 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C45 O14A C48A 101.6(9) . . ?
C61A O17A C65A 114.1(16) . . ?
C63A O18A C66A 117.2(14) . . ?
O14A C48A H48D 109.5 . . ?
O14A C48A H48E 109.5 . . ?
O14A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C60A C59A C58 111.9(12) . . ?
C64A C59A C58 128.5(13) . . ?
C64A C59A C60A 119.2(12) . . ?
C59A C60A H60A 120.2 . . ?
C59A C60A C61A 119.7(13) . . ?
C61A C60A H60A 120.2 . . ?
O17A C61A C60A 125.2(14) . . ?
C62A C61A O17A 114.2(14) . . ?
C62A C61A C60A 120.6(13) . . ?
C61A C62A H62A 120.1 . . ?
C63A C62A C61A 119.7(14) . . ?
C63A C62A H62A 120.1 . . ?
O18A C63A C64A 126.4(15) . . ?
C62A C63A O18A 113.1(14) . . ?
C62A C63A C64A 120.5(13) . . ?
C59A C64A C63A 119.3(13) . . ?
C59A C64A H64A 120.3 . . ?
C63A C64A H64A 120.3 . . ?
O17A C65A H65D 109.5 . . ?
O17A C65A H65E 109.5 . . ?
O17A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O18A C66A H66D 109.5 . . ?
O18A C66A H66E 109.5 . . ?
O18A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C75 C76A H76C 108.5 . . ?
C75 C76A H76D 108.5 . . ?
H76C C76A H76D 107.5 . . ?
C77A C76A C75 114.9(17) . . ?
C77A C76A H76C 108.5 . . ?
C77A C76A H76D 108.5 . . ?
C76A C77A H77C 107.5 . . ?
C76A C77A H77D 107.5 . . ?
H77C C77A H77D 107.0 . . ?
C78A C77A C76A 119(2) . . ?
C78A C77A H77C 107.5 . . ?
C78A C77A H77D 107.5 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C79 C80A H80C 109.2 . . ?
C79 C80A H80D 109.2 . . ?
C79 C80A C81A 112.0(13) . . ?
H80C C80A H80D 107.9 . . ?
C81A C80A H80C 109.2 . . ?
C81A C80A H80D 109.2 . . ?
C80A C81A H81C 108.7 . . ?
C80A C81A H81D 108.7 . . ?
H81C C81A H81D 107.6 . . ?
C82A C81A C80A 114.1(14) . . ?
C82A C81A H81C 108.7 . . ?
C82A C81A H81D 108.7 . . ?
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 . . ?
C12 O5A C15A 118(2) . . ?
O5A C15A H15D 109.5 . . ?
O5A C15A H15E 109.5 . . ?
O5A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
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
Fe1 F1 1.8178(14) . ?
Fe1 N1 2.310(2) . ?
Fe1 N2 2.023(2) . ?
Fe1 N3 2.022(2) . ?
Fe1 N4 2.015(2) . ?
Fe2 F2 1.8159(14) . ?
Fe2 N5 2.289(2) . ?
Fe2 N6 2.013(2) . ?
Fe2 N7 2.019(2) . ?
Fe2 N8 2.032(2) . ?
O1 C7 1.248(3) . ?
O2 C16 1.250(3) . ?
O3 C25 1.248(3) . ?
O4 C10 1.373(3) . ?
O4 C14 1.434(4) . ?
O5 C12 1.376(9) . ?
O5 C15 1.474(18) . ?
O6 C19 1.364(4) . ?
O6 C23 1.421(4) . ?
O7 C21 1.362(5) . ?
O7 C24 1.416(6) . ?
O8 C28 1.377(4) . ?
O8 C32 1.434(4) . ?
O9 C30 1.360(4) . ?
O9 C33 1.423(5) . ?
O10 C40 1.247(3) . ?
O11 C49 1.246(3) . ?
O12 C58 1.252(4) . ?
O13 C43 1.370(4) . ?
O13 C47 1.430(4) . ?
O15 C52 1.376(3) . ?
O15 C56 1.422(4) . ?
O16 C54 1.372(3) . ?
O16 C57 1.430(4) . ?
N1 C1 1.476(3) . ?
N1 C3 1.479(3) . ?
N1 C5 1.473(3) . ?
N2 C2 1.472(3) . ?
N2 C7 1.346(3) . ?
N3 C4 1.477(3) . ?
N3 C16 1.342(3) . ?
N4 C6 1.481(3) . ?
N4 C25 1.338(4) . ?
N5 C34 1.477(3) . ?
N5 C36 1.477(3) . ?
N5 C38 1.481(3) . ?
N6 C35 1.468(3) . ?
N6 C40 1.345(3) . ?
N7 C37 1.469(3) . ?
N7 C49 1.349(3) . ?
N8 C39 1.472(3) . ?
N8 C58 1.338(4) . ?
N9 C67 1.519(3) . ?
N9 C71 1.529(3) . ?
N9 C75 1.521(4) . ?
N9 C79 1.513(3) . ?
N10 C83 1.522(6) . ?
N10 C87 1.513(6) . ?
N10 C91 1.525(6) . ?
N10 C95 1.528(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.516(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.529(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.521(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.528(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.517(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.521(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.501(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.513(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.540(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.510(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.476(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.569(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N10A C87A 1.522(12) . ?
N10A C83A 1.525(12) . ?
N10A C91A 1.530(12) . ?
N10A C95A 1.535(12) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C88A 1.508(11) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C88A C89A 1.502(11) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.516(12) . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C84A 1.497(11) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C85A 1.515(12) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.511(13) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.501(14) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C92A C93A 1.503(14) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C93A C94A 1.525(15) . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C95A C96A 1.517(14) . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C96A C97A 1.507(14) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A C98A 1.588(14) . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(4) . ?
C8 C9 1.378(4) . ?
C8 C13 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(4) . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C13 1.380(4) . ?
C12 O5A 1.384(12) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.512(4) . ?
C17 C18 1.382(4) . ?
C17 C22 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(5) . ?
C19 C20 1.357(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.508(4) . ?
C26 C27 1.384(4) . ?
C26 C31 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 C29 1.367(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C30 C31 1.394(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.508(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.509(4) . ?
C41 C42 1.376(4) . ?
C41 C46 1.382(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(4) . ?
C43 C44 1.366(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(5) . ?
C45 C46 1.379(5) . ?
C45 O14 1.436(6) . ?
C45 O14A 1.378(9) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.509(4) . ?
C50 C51 1.389(4) . ?
C50 C55 1.383(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 C53 1.384(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(4) . ?
C54 C55 1.386(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.502(7) . ?
C58 C59A 1.555(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.509(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.542(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.527(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.510(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.529(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.520(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C76 1.496(6) . ?
C75 C76A 1.536(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.519(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.501(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C79 C80 1.541(8) . ?
C79 C80A 1.530(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.580(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.445(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O14 C48 1.430(7) . ?
O17 C61 1.374(8) . ?
O17 C65 1.426(8) . ?
O18 C63 1.353(8) . ?
O18 C66 1.425(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C59 C60 1.390(8) . ?
C59 C64 1.365(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(8) . ?
C61 C62 1.385(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(8) . ?
C63 C64 1.402(8) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O14A C48A 1.446(12) . ?
O17A C61A 1.381(14) . ?
O17A C65A 1.447(13) . ?
O18A C63A 1.375(13) . ?
O18A C66A 1.426(14) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C59A C60A 1.395(13) . ?
C59A C64A 1.389(13) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.396(14) . ?
C61A C62A 1.380(14) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.373(13) . ?
C63A C64A 1.407(13) . ?
C64A H64A 0.9500 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.506(16) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.485(18) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C81A 1.572(14) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.484(15) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
O5A C15A 1.49(2) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
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
Fe1 N1 C1 C2 28.5(3) . . . . ?
Fe1 N1 C3 C4 28.7(2) . . . . ?
Fe1 N1 C5 C6 29.1(2) . . . . ?
Fe1 N2 C2 C1 55.6(2) . . . . ?
Fe1 N2 C7 O1 160.3(2) . . . . ?
Fe1 N2 C7 C8 -22.8(4) . . . . ?
Fe1 N3 C4 C3 55.9(2) . . . . ?
Fe1 N3 C16 O2 162.0(2) . . . . ?
Fe1 N3 C16 C17 -21.0(4) . . . . ?
Fe1 N4 C6 C5 56.5(2) . . . . ?
Fe1 N4 C25 O3 166.3(3) . . . . ?
Fe1 N4 C25 C26 -17.0(5) . . . . ?
Fe2 N5 C34 C35 -28.9(2) . . . . ?
Fe2 N5 C36 C37 -30.7(2) . . . . ?
Fe2 N5 C38 C39 -29.9(2) . . . . ?
Fe2 N6 C35 C34 -54.8(2) . . . . ?
Fe2 N6 C40 O10 -157.9(2) . . . . ?
Fe2 N6 C40 C41 26.1(4) . . . . ?
Fe2 N7 C37 C36 -55.8(2) . . . . ?
Fe2 N7 C49 O11 -146.9(2) . . . . ?
Fe2 N7 C49 C50 39.4(4) . . . . ?
Fe2 N8 C39 C38 -50.0(2) . . . . ?
Fe2 N8 C58 O12 -162.5(2) . . . . ?
Fe2 N8 C58 C59 14.3(6) . . . . ?
Fe2 N8 C58 C59A 31.9(9) . . . . ?
O1 C7 C8 C9 -36.3(4) . . . . ?
O1 C7 C8 C13 134.5(3) . . . . ?
O2 C16 C17 C18 -40.8(4) . . . . ?
O2 C16 C17 C22 131.5(3) . . . . ?
O3 C25 C26 C27 -44.8(4) . . . . ?
O3 C25 C26 C31 127.1(3) . . . . ?
O4 C10 C11 C12 -178.9(3) . . . . ?
O5 C12 C13 C8 177(3) . . . . ?
O6 C19 C20 C21 -176.9(3) . . . . ?
O7 C21 C22 C17 178.1(3) . . . . ?
O8 C28 C29 C30 -179.1(3) . . . . ?
O9 C30 C31 C26 178.2(3) . . . . ?
O10 C40 C41 C42 39.0(4) . . . . ?
O10 C40 C41 C46 -132.2(3) . . . . ?
O11 C49 C50 C51 24.8(4) . . . . ?
O11 C49 C50 C55 -145.9(3) . . . . ?
O12 C58 C59 C60 34.2(10) . . . . ?
O12 C58 C59 C64 -130.5(9) . . . . ?
O12 C58 C59A C60A 53(2) . . . . ?
O12 C58 C59A C64A -135(2) . . . . ?
O13 C43 C44 C45 -177.7(3) . . . . ?
O15 C52 C53 C54 178.4(3) . . . . ?
O16 C54 C55 C50 -176.8(2) . . . . ?
N1 C1 C2 N2 -54.4(3) . . . . ?
N1 C3 C4 N3 -54.9(3) . . . . ?
N1 C5 C6 N4 -55.3(3) . . . . ?
N2 C7 C8 C9 146.5(3) . . . . ?
N2 C7 C8 C13 -42.7(4) . . . . ?
N3 C16 C17 C18 142.0(3) . . . . ?
N3 C16 C17 C22 -45.8(4) . . . . ?
N4 C25 C26 C27 138.2(3) . . . . ?
N4 C25 C26 C31 -50.0(4) . . . . ?
N5 C34 C35 N6 53.8(3) . . . . ?
N5 C36 C37 N7 56.6(3) . . . . ?
N5 C38 C39 N8 52.5(3) . . . . ?
N6 C40 C41 C42 -144.6(3) . . . . ?
N6 C40 C41 C46 44.2(4) . . . . ?
N7 C49 C50 C51 -161.0(2) . . . . ?
N7 C49 C50 C55 28.3(4) . . . . ?
N8 C58 C59 C60 -142.9(8) . . . . ?
N8 C58 C59 C64 52.3(11) . . . . ?
N8 C58 C59A C60A -141.0(17) . . . . ?
N8 C58 C59A C64A 31(3) . . . . ?
N9 C67 C68 C69 -166.5(2) . . . . ?
N9 C71 C72 C73 177.8(2) . . . . ?
N9 C75 C76 C77 178.6(5) . . . . ?
N9 C75 C76A C77A -163(2) . . . . ?
N9 C79 C80 C81 -179.4(8) . . . . ?
N9 C79 C80A C81A -151.3(13) . . . . ?
N10 C83 C84 C85 170.2(4) . . . . ?
N10 C87 C88 C89 173.1(4) . . . . ?
N10 C91 C92 C93 -164.5(7) . . . . ?
N10 C95 C96 C97 -169.1(8) . . . . ?
C83 N10 C87 C88 176.6(4) . . . . ?
C83 N10 C91 C92 71.8(8) . . . . ?
C83 N10 C95 C96 57.5(7) . . . . ?
C83 C84 C85 C86 -176.5(4) . . . . ?
C87 N10 C83 C84 -75.0(5) . . . . ?
C87 N10 C91 C92 -47.8(8) . . . . ?
C87 N10 C95 C96 177.6(6) . . . . ?
C87 C88 C89 C90 171.7(4) . . . . ?
C91 N10 C83 C84 163.2(4) . . . . ?
C91 N10 C87 C88 -63.8(5) . . . . ?
C91 N10 C95 C96 -60.9(7) . . . . ?
C91 C92 C93 C94 -167.4(8) . . . . ?
C95 N10 C83 C84 45.7(5) . . . . ?
C95 N10 C87 C88 54.6(5) . . . . ?
C95 N10 C91 C92 -167.6(7) . . . . ?
C95 C96 C97 C98 -173.7(9) . . . . ?
N10A C87A C88A C89A 176.9(10) . . . . ?
N10A C83A C84A C85A 160.0(9) . . . . ?
N10A C91A C92A C93A 178(2) . . . . ?
N10A C95A C96A C97A -164(2) . . . . ?
C87A N10A C83A C84A 175.8(9) . . . . ?
C87A N10A C91A C92A 59(2) . . . . ?
C87A N10A C95A C96A 79(2) . . . . ?
C87A C88A C89A C90A 178.7(11) . . . . ?
C83A N10A C87A C88A -66.1(12) . . . . ?
C83A N10A C91A C92A 177(2) . . . . ?
C83A N10A C95A C96A -40(2) . . . . ?
C83A C84A C85A C86A 151.4(12) . . . . ?
C91A N10A C87A C88A 50.6(14) . . . . ?
C91A N10A C83A C84A 55.9(12) . . . . ?
C91A N10A C95A C96A -159(2) . . . . ?
C91A C92A C93A C94A -161(3) . . . . ?
C95A N10A C87A C88A 171.6(10) . . . . ?
C95A N10A C83A C84A -64.2(13) . . . . ?
C95A N10A C91A C92A -61(2) . . . . ?
C95A C96A C97A C98A -167(2) . . . . ?
C1 N1 C3 C4 -88.3(3) . . . . ?
C1 N1 C5 C6 146.3(2) . . . . ?
C2 N2 C7 O1 -9.0(4) . . . . ?
C2 N2 C7 C8 167.9(2) . . . . ?
C3 N1 C1 C2 145.4(2) . . . . ?
C3 N1 C5 C6 -87.9(3) . . . . ?
C4 N3 C16 O2 -9.3(4) . . . . ?
C4 N3 C16 C17 167.7(2) . . . . ?
C5 N1 C1 C2 -88.6(3) . . . . ?
C5 N1 C3 C4 145.6(2) . . . . ?
C6 N4 C25 O3 -9.4(5) . . . . ?
C6 N4 C25 C26 167.4(3) . . . . ?
C7 N2 C2 C1 -132.7(2) . . . . ?
C7 C8 C9 C10 168.9(2) . . . . ?
C7 C8 C13 C12 -169.1(3) . . . . ?
C8 C9 C10 O4 -179.2(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C8 C13 C12 1.5(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 O5 -179(2) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
C10 C11 C12 O5A 176(3) . . . . ?
C11 C12 C13 C8 0.4(4) . . . . ?
C11 C12 O5A C15A 165(3) . . . . ?
C13 C8 C9 C10 -2.1(4) . . . . ?
C13 C12 O5A C15A -17(6) . . . . ?
C14 O4 C10 C9 178.0(2) . . . . ?
C14 O4 C10 C11 -2.0(4) . . . . ?
C15 O5 C12 C11 -158(2) . . . . ?
C15 O5 C12 C13 25(5) . . . . ?
C16 N3 C4 C3 -130.8(2) . . . . ?
C16 C17 C18 C19 172.9(3) . . . . ?
C16 C17 C22 C21 -171.3(3) . . . . ?
C17 C18 C19 O6 176.8(3) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C18 C17 C22 C21 0.9(4) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 O7 -179.5(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C22 C17 C18 C19 0.6(4) . . . . ?
C23 O6 C19 C18 179.5(3) . . . . ?
C23 O6 C19 C20 -1.6(5) . . . . ?
C24 O7 C21 C20 -179.8(5) . . . . ?
C24 O7 C21 C22 0.9(6) . . . . ?
C25 N4 C6 C5 -126.9(3) . . . . ?
C25 C26 C27 C28 171.5(3) . . . . ?
C25 C26 C31 C30 -170.7(3) . . . . ?
C26 C27 C28 O8 179.4(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C26 C31 C30 0.9(4) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C29 C30 O9 -179.2(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 -0.5(5) . . . . ?
C31 C26 C27 C28 -0.4(4) . . . . ?
C32 O8 C28 C27 170.8(3) . . . . ?
C32 O8 C28 C29 -9.3(5) . . . . ?
C33 O9 C30 C29 170.0(3) . . . . ?
C33 O9 C30 C31 -8.8(5) . . . . ?
C34 N5 C36 C37 -147.9(2) . . . . ?
C34 N5 C38 C39 88.2(3) . . . . ?
C35 N6 C40 O10 12.9(4) . . . . ?
C35 N6 C40 C41 -163.2(2) . . . . ?
C36 N5 C34 C35 87.8(3) . . . . ?
C36 N5 C38 C39 -145.9(2) . . . . ?
C37 N7 C49 O11 14.0(4) . . . . ?
C37 N7 C49 C50 -159.7(2) . . . . ?
C38 N5 C34 C35 -146.9(2) . . . . ?
C38 N5 C36 C37 85.6(3) . . . . ?
C39 N8 C58 O12 3.9(4) . . . . ?
C39 N8 C58 C59 -179.2(5) . . . . ?
C39 N8 C58 C59A -161.6(8) . . . . ?
C40 N6 C35 C34 132.6(2) . . . . ?
C40 C41 C42 C43 -172.8(2) . . . . ?
C40 C41 C46 C45 170.4(3) . . . . ?
C41 C42 C43 O13 -179.6(2) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C41 C46 C45 -0.6(5) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C43 C44 C45 C46 -3.5(6) . . . . ?
C43 C44 C45 O14 163.9(5) . . . . ?
C43 C44 C45 O14A -160.9(7) . . . . ?
C44 C45 C46 C41 3.2(6) . . . . ?
C44 C45 O14 C48 -160.0(5) . . . . ?
C44 C45 O14A C48A -160.2(8) . . . . ?
C46 C41 C42 C43 -1.7(4) . . . . ?
C46 C45 O14 C48 7.5(8) . . . . ?
C46 C45 O14A C48A 46.8(13) . . . . ?
C47 O13 C43 C42 -172.0(3) . . . . ?
C47 O13 C43 C44 7.0(5) . . . . ?
C49 N7 C37 C36 138.9(2) . . . . ?
C49 C50 C51 C52 -170.5(2) . . . . ?
C49 C50 C55 C54 168.5(2) . . . . ?
C50 C51 C52 O15 -179.0(3) . . . . ?
C50 C51 C52 C53 1.8(4) . . . . ?
C51 C50 C55 C54 -1.8(4) . . . . ?
C51 C52 C53 C54 -2.3(4) . . . . ?
C52 C53 C54 O16 179.0(3) . . . . ?
C52 C53 C54 C55 0.7(4) . . . . ?
C53 C54 C55 C50 1.3(4) . . . . ?
C55 C50 C51 C52 0.3(4) . . . . ?
C56 O15 C52 C51 1.4(5) . . . . ?
C56 O15 C52 C53 -179.3(3) . . . . ?
C57 O16 C54 C53 175.2(3) . . . . ?
C57 O16 C54 C55 -6.6(4) . . . . ?
C58 N8 C39 C38 140.5(3) . . . . ?
C58 C59 C60 C61 -168.4(9) . . . . ?
C58 C59 C64 C63 167.7(10) . . . . ?
C58 C59A C60A C61A -177(2) . . . . ?
C58 C59A C64A C63A 176(2) . . . . ?
C67 N9 C71 C72 47.2(3) . . . . ?
C67 N9 C75 C76 166.4(5) . . . . ?
C67 N9 C75 C76A 177.9(15) . . . . ?
C67 N9 C79 C80 -66.1(7) . . . . ?
C67 N9 C79 C80A -51.8(12) . . . . ?
C67 C68 C69 C70 80.5(3) . . . . ?
C71 N9 C67 C68 62.7(3) . . . . ?
C71 N9 C75 C76 -72.3(5) . . . . ?
C71 N9 C75 C76A -60.8(15) . . . . ?
C71 N9 C79 C80 171.6(6) . . . . ?
C71 N9 C79 C80A -174.1(11) . . . . ?
C71 C72 C73 C74 173.3(3) . . . . ?
C75 N9 C67 C68 -176.8(2) . . . . ?
C75 N9 C71 C72 -70.4(3) . . . . ?
C75 N9 C79 C80 50.9(7) . . . . ?
C75 N9 C79 C80A 65.2(12) . . . . ?
C75 C76 C77 C78 169.1(6) . . . . ?
C75 C76A C77A C78A 75(3) . . . . ?
C79 N9 C67 C68 -56.7(3) . . . . ?
C79 N9 C71 C72 168.7(3) . . . . ?
C79 N9 C75 C76 46.4(5) . . . . ?
C79 N9 C75 C76A 57.9(15) . . . . ?
C79 C80 C81 C82 -76.4(11) . . . . ?
C79 C80A C81A C82A -62(2) . . . . ?
O14 C45 C46 C41 -164.1(5) . . . . ?
O17 C61 C62 C63 -178.4(7) . . . . ?
O18 C63 C64 C59 -180.0(10) . . . . ?
C59 C60 C61 O17 179.6(9) . . . . ?
C59 C60 C61 C62 3.7(16) . . . . ?
C60 C59 C64 C63 3.5(18) . . . . ?
C60 C61 C62 C63 -2.2(14) . . . . ?
C61 C62 C63 O18 179.5(8) . . . . ?
C61 C62 C63 C64 1.2(14) . . . . ?
C62 C63 C64 C59 -1.8(17) . . . . ?
C64 C59 C60 C61 -4.4(17) . . . . ?
C65 O17 C61 C60 9.5(13) . . . . ?
C65 O17 C61 C62 -174.4(8) . . . . ?
C66 O18 C63 C62 177.1(8) . . . . ?
C66 O18 C63 C64 -4.7(14) . . . . ?
O14A C45 C46 C41 152.4(11) . . . . ?
O17A C61A C62A C63A 179(2) . . . . ?
O18A C63A C64A C59A -168(2) . . . . ?
C59A C60A C61A O17A 177(2) . . . . ?
C59A C60A C61A C62A -4(4) . . . . ?
C60A C59A C64A C63A -13(4) . . . . ?
C60A C61A C62A C63A 0(4) . . . . ?
C61A C62A C63A O18A 175(2) . . . . ?
C61A C62A C63A C64A -2(4) . . . . ?
C62A C63A C64A C59A 9(4) . . . . ?
C64A C59A C60A C61A 11(4) . . . . ?
C65A O17A C61A C60A -1(4) . . . . ?
C65A O17A C61A C62A -180(2) . . . . ?
C66A O18A C63A C62A -175(2) . . . . ?
C66A O18A C63A C64A 3(4) . . . . ?
O5A C12 C13 C8 -178(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5707 -0.3339 9.7513 -0.9240 0.1216 -0.3627
0.7123 14.9739 -0.2056 0.4023 -0.0112 -0.9155
-0.8495 -14.9479 0.6040 -0.4392 0.0121 0.8983
-18.3243 3.1093 0.4639 -0.0251 -0.9820 -0.1873
18.3243 -3.1093 -0.4639 0.0251 0.9820 0.1873
3.3819 -0.2254 -9.7756 0.9180 -0.0233 0.3959
