#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:32:47 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306305 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576605.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_1576605
loop_
_publ_author_name
'Yaltseva, P.'
'Wittwer, B.'
'Leitner, D.'
'Neururer, F. R.'
'Tambornino, F.'
'Schmidt, A.'
'Munz, D.'
'Wenger, O. S.'
'Hohloch, S.'
_publ_section_title
;
 Interplay between ligand field strength and the nephelauxetic effect in
 chromium(iii) complexes with anionic amido ligands.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              8760
_journal_page_last               8771
_journal_paper_doi               10.1039/d5sc09069e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety
'C64 H76 Cr N14, B0.406 F1.521, B0.303 F1.316, 0.291(B F4)'
_chemical_formula_sum            'C82 H118 B Cr F4 N14'
_chemical_formula_weight         1438.71
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2hchds
_audit_creation_date             2023-10-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.868(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9525(9)
_cell_length_b                   32.012(3)
_cell_length_c                   17.1940(14)
_cell_measurement_reflns_used    10488
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.156
_cell_volume                     7566.0(11)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            173087
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.156
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             3092
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13290
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1117P)²+9.6177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10488
_reflns_number_total             13290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09069e2.cif
_cod_data_source_block           ft_sh_001n_bw_0m
_cod_depositor_comments
'Adding full bibliography for 1576605--1576606.cif.'
_cod_original_cell_volume        7566.1(10)
_cod_database_code               1576605
_shelx_shelxl_version_number     2018/3
_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   0.938
_shelx_estimated_absorpt_t_min   0.930
_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
 C25C-C27C
 1.54 with sigma of 0.01
 C27A-C25A
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C2AA, C1AA, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32A, C30A, C31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim C16A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F9 \\sim F6 \\sim F11 \\sim F2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
F4 \\sim F1 \\sim F3 \\sim F5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
F10 \\sim F12 \\sim F7 \\sim F38: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C15A) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C35) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C16A) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C28C) \\sim Ueq, Uanis(C27C) \\sim Ueq, Uanis(C26C) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(B9)+Sof(F12)+Sof(F10)+Sof(F38)+Sof(F7)]+1*[Sof(F1)+Sof(F2)+Sof(B12)+
 Sof(F6)+Sof(F11)]+1*[Sof(F3)+Sof(F4)+Sof(F5)+Sof(F9)+Sof(B5)]=1 with esd of
 0.001
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(C14A)=Sof(H14A)=Sof(C25C)=Sof(C26C)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27C)=Sof(H27G)=Sof(H27H)=Sof(H27I)=
 Sof(C28C)=Sof(H28G)=Sof(H28H)=Sof(H28I)=1-FVAR(2)
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(2)
 Sof(H11E)=Sof(H11F)=Sof(H7BE)=Sof(H7BF)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(3)
 Sof(H11C)=Sof(H11D)=Sof(H7AC)=Sof(H7AD)=Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(3)
 Sof(C30C)=Sof(H30G)=Sof(H30H)=Sof(H30I)=Sof(C31C)=Sof(H31G)=Sof(H31H)=
 Sof(H31I)=Sof(C32C)=Sof(H32G)=Sof(H32H)=Sof(H32I)=1-FVAR(4)
 Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(4)
 Sof(B9)=Sof(F12)=Sof(F10)=Sof(F38)=Sof(F7)=FVAR(5)
 Sof(F1)=Sof(F2)=Sof(B12)=Sof(F6)=Sof(F11)=FVAR(6)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F9)=Sof(B5)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C10(H10A,H10B), C8(H8A,H8B), C11A(H11A,H11B),
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C9A(H9AA,H9AB), C12A(H12C,
 H12D), C11(H11C,H11D), C11(H11E,H11F), C10A(H10C,H10D), C8A(H8AA,H8AB),
 C7(H7AC,H7AD), C7(H7BE,H7BF), C5(H5A,H5B), C9(H9A,H9B), C9B(H9BA,H9BB)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C20(H20), C22A(H22A), C20A(H20A), C16(H16), C16A(H16A), C14(H14),
 C14A(H14A), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C31A(H31A,
 H31B,H31C), C32A(H32A,H32B,H32C), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC),
 C2AA(H2AA,H2AB,H2AC), C26A(H26A,H26B,H26C), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F), C26C(H26D,H26E,H26F), C27C(H27G,H27H,H27I), C28C(H28G,H28H,H28I),
 C30(H30D,H30E,H30F), C32(H32D,H32E,H32F), C31(H31D,H31E,H31F), C30C(H30G,H30H,
 H30I), C31C(H31G,H31H,H31I), C32C(H32G,H32H,H32I), C39(H39A,H39B,H39C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Cr01 Cr 0.41101(3) 0.38898(2) 0.70372(3) 0.02929(16) Uani 1 1 d . . . . .
N6 N 0.34515(18) 0.34605(8) 0.46136(15) 0.0345(6) Uani 1 1 d . . . . .
N10 N 0.55669(17) 0.38847(8) 0.70619(15) 0.0311(6) Uani 1 1 d . . . . .
N2 N 0.46782(17) 0.35742(8) 0.54395(15) 0.0311(6) Uani 1 1 d . . . . .
N10A N 0.26532(18) 0.38943(8) 0.70106(15) 0.0327(6) Uani 1 1 d . . . . .
N4 N 0.44075(18) 0.34365(8) 0.47052(15) 0.0356(6) Uani 1 1 d . . . . .
N2A N 0.33164(18) 0.30310(8) 0.75349(17) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.52925(19) 0.41936(9) 0.86628(16) 0.0404(6) Uani 1 1 d . . . . .
N1A N 0.31449(19) 0.47490(8) 0.64560(19) 0.0446(7) Uani 1 1 d . . . . .
N5A N 0.41755(19) 0.51596(8) 0.61725(18) 0.0410(7) Uani 1 1 d . . . . .
N6A N 0.4401(2) 0.25841(9) 0.7688(2) 0.0497(8) Uani 1 1 d . . . . .
C4 C 0.3121(2) 0.36008(10) 0.52590(18) 0.0332(7) Uani 1 1 d . . . . .
N5 N 0.4381(2) 0.43378(11) 0.94510(17) 0.0514(8) Uani 1 1 d . . . . .
C23 C 0.7078(2) 0.38107(9) 0.66872(19) 0.0320(7) Uani 1 1 d . . . . .
N4A N 0.3469(2) 0.26254(9) 0.7714(2) 0.0511(8) Uani 1 1 d . . . . .
N3 N 0.5308(2) 0.43439(11) 0.93962(17) 0.0538(8) Uani 1 1 d . . . . .
C22 C 0.7713(2) 0.37100(10) 0.6168(2) 0.0359(7) Uani 1 1 d . . . . .
H22 H 0.839420 0.374592 0.632768 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6056(2) 0.37680(9) 0.64642(18) 0.0299(6) Uani 1 1 d . . . . .
C20 C 0.6343(2) 0.35114(10) 0.52079(19) 0.0369(7) Uani 1 1 d . . . . .
H20 H 0.608891 0.340372 0.469950 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7350(2) 0.35582(10) 0.5425(2) 0.0378(7) Uani 1 1 d . . . . .
N3A N 0.3232(2) 0.51327(9) 0.6171(2) 0.0513(8) Uani 1 1 d . . . . .
C19 C 0.5704(2) 0.36171(9) 0.57107(18) 0.0317(7) Uani 1 1 d . . . . .
C23A C 0.1100(2) 0.37014(10) 0.71856(19) 0.0354(7) Uani 1 1 d . . . . .
C2 C 0.3931(2) 0.36845(9) 0.58381(18) 0.0308(6) Uani 1 1 d . . . . .
C18 C 0.6287(2) 0.40000(9) 0.76759(19) 0.0330(7) Uani 1 1 d . . . . .
C17A C 0.1058(2) 0.41229(10) 0.6919(2) 0.0402(8) Uani 1 1 d . . . . .
C1A C 0.3999(2) 0.45253(10) 0.66384(19) 0.0336(7) Uani 1 1 d . . . . .
C18A C 0.2019(2) 0.42233(10) 0.6822(2) 0.0376(7) Uani 1 1 d . . . . .
C17 C 0.7230(2) 0.39636(10) 0.7474(2) 0.0355(7) Uani 1 1 d . . . . .
C3A C 0.4673(2) 0.48125(9) 0.64479(19) 0.0352(7) Uani 1 1 d . . . . .
C29 C 0.8031(2) 0.34455(13) 0.4836(2) 0.0511(9) Uani 1 1 d . . . . .
C22A C 0.0406(2) 0.34326(11) 0.7394(2) 0.0427(8) Uani 1 1 d . . . . .
H22A H -0.024802 0.352403 0.735678 0.051 Uiso 1 1 calc R U . . .
C24A C 0.2086(2) 0.35790(10) 0.72277(18) 0.0325(7) Uani 1 1 d . . . . .
C2A C 0.4109(2) 0.32501(10) 0.73898(19) 0.0344(7) Uani 1 1 d . . . . .
C1 C 0.4386(2) 0.40948(10) 0.82372(19) 0.0366(7) Uani 1 1 d . . . . .
C20A C 0.1631(3) 0.29131(11) 0.7700(2) 0.0514(10) Uani 1 1 d . . . . .
H20A H 0.181767 0.264022 0.788341 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2051(2) 0.36665(12) 0.5227(2) 0.0427(8) Uani 1 1 d . . . . .
H6A H 0.191828 0.396955 0.525053 0.051 Uiso 1 1 calc R U . . .
H6B H 0.184995 0.353337 0.569277 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3801(2) 0.41928(12) 0.8796(2) 0.0448(8) Uani 1 1 d . . . . .
C19A C 0.2334(2) 0.31777(10) 0.7487(2) 0.0382(7) Uani 1 1 d . . . . .
C4A C 0.4832(2) 0.29416(10) 0.7505(2) 0.0410(8) Uani 1 1 d . . . . .
C12 C 0.2875(2) 0.33429(12) 0.3840(2) 0.0445(8) Uani 1 1 d . . . . .
H12A H 0.276764 0.303718 0.381577 0.053 Uiso 1 1 calc R U . . .
H12B H 0.322588 0.342355 0.340899 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6225(2) 0.41503(11) 0.8427(2) 0.0404(8) Uani 1 1 d . . . . .
C10 C 0.1913(3) 0.35694(13) 0.3752(2) 0.0489(9) Uani 1 1 d . . . . .
H10A H 0.147688 0.347089 0.327167 0.059 Uiso 1 1 calc R U . . .
H10B H 0.201665 0.387323 0.369840 0.059 Uiso 1 1 calc R U . . .
C21A C 0.0658(2) 0.30346(12) 0.7653(3) 0.0523(10) Uani 1 1 d . . . . .
C16 C 0.8065(2) 0.40680(11) 0.8015(2) 0.0458(9) Uani 1 1 d . . . . .
H16 H 0.868859 0.404130 0.786778 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1449(3) 0.34850(13) 0.4477(2) 0.0515(9) Uani 1 1 d . . . . .
H8A H 0.138147 0.317977 0.454252 0.062 Uiso 1 1 calc R U . . .
H8B H 0.078948 0.360912 0.439678 0.062 Uiso 1 1 calc R U . . .
C13A C 0.2191(2) 0.46302(11) 0.6574(2) 0.0495(9) Uani 1 1 d . . . . .
C11A C 0.4566(3) 0.55538(11) 0.5917(3) 0.0529(10) Uani 1 1 d . . . . .
H11A H 0.460042 0.576540 0.634069 0.063 Uiso 1 1 calc R U . . .
H11B H 0.413341 0.566160 0.544220 0.063 Uiso 1 1 calc R U . . .
C5A C 0.5753(2) 0.48008(10) 0.6486(2) 0.0431(8) Uani 1 1 d . . . . .
H5AA H 0.590908 0.461140 0.607049 0.052 Uiso 1 1 calc R U . . .
H5AB H 0.606115 0.468647 0.700392 0.052 Uiso 1 1 calc R U . . .
C6A C 0.5886(3) 0.29355(12) 0.7428(3) 0.0581(11) Uani 1 1 d . . . . .
H6AA H 0.621644 0.317975 0.770763 0.070 Uiso 1 1 calc R U . . .
H6AB H 0.594195 0.295901 0.686321 0.070 Uiso 1 1 calc R U . . .
C16A C 0.0409(17) 0.4451(9) 0.6901(14) 0.037(4) Uani 0.458(10) 1 d . U P A 2
H16A H -0.021562 0.438431 0.701458 0.045 Uiso 0.458(10) 1 calc R U P A 2
C15 C 0.7988(3) 0.42095(14) 0.8759(3) 0.0617(11) Uani 1 1 d . . . . .
C7A C 0.6171(3) 0.52292(12) 0.6378(3) 0.0617(11) Uani 1 1 d . . . . .
H7AA H 0.622360 0.538668 0.687879 0.074 Uiso 1 1 calc R U . . .
H7AB H 0.683489 0.519697 0.625503 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7057(3) 0.42506(13) 0.8953(2) 0.0553(10) Uani 1 1 d . . . . .
H14 H 0.699582 0.435066 0.946261 0.066 Uiso 1 1 calc R U . . .
C9A C 0.5565(3) 0.54743(12) 0.5732(3) 0.0588(11) Uani 1 1 d . . . . .
H9AA H 0.550954 0.531812 0.522947 0.071 Uiso 1 1 calc R U . . .
H9AB H 0.588795 0.574423 0.566604 0.071 Uiso 1 1 calc R U . . .
C12A C 0.4848(3) 0.21672(12) 0.7849(3) 0.0718(14) Uani 1 1 d . . . . .
H12C H 0.439995 0.194820 0.759467 0.086 Uiso 1 1 calc R U . . .
H12D H 0.497970 0.211410 0.842478 0.086 Uiso 1 1 calc R U . . .
C25 C 0.8924(3) 0.4311(2) 0.9376(4) 0.109(2) Uani 1 1 d . . . . .
C11 C 0.4100(3) 0.44757(18) 1.0204(2) 0.0713(13) Uani 1 1 d . . . . .
H11C H 0.399159 0.478132 1.020593 0.086 Uiso 0.442(19) 1 calc R U P B 1
H11D H 0.460510 0.440031 1.066013 0.086 Uiso 0.442(19) 1 calc R U P B 1
H11E H 0.450161 0.471872 1.041451 0.086 Uiso 0.558(19) 1 calc R U P B 2
H11F H 0.422143 0.424729 1.059668 0.086 Uiso 0.558(19) 1 calc R U P B 2
C10A C 0.5784(3) 0.21559(13) 0.7525(4) 0.0819(17) Uani 1 1 d . . . . .
H10C H 0.615492 0.190219 0.771952 0.098 Uiso 1 1 calc R U . . .
H10D H 0.563514 0.214104 0.694192 0.098 Uiso 1 1 calc R U . . .
C8A C 0.6392(3) 0.25348(14) 0.7768(4) 0.0825(17) Uani 1 1 d . . . . .
H8AA H 0.702308 0.250698 0.758367 0.099 Uiso 1 1 calc R U . . .
H8AB H 0.652442 0.255360 0.835152 0.099 Uiso 1 1 calc R U . . .
C15A C 0.0566(8) 0.4853(4) 0.6741(6) 0.032(2) Uani 0.458(10) 1 d . U P A 2
C14A C 0.1515(10) 0.4949(5) 0.6627(7) 0.035(3) Uani 0.458(10) 1 d . U P A 2
H14A H 0.170047 0.523283 0.658597 0.042 Uiso 0.458(10) 1 calc R U P A 2
C29A C -0.0111(3) 0.27354(15) 0.7881(4) 0.0869(18) Uani 1 1 d . . . . .
C7 C 0.2450(4) 0.4271(2) 0.9576(3) 0.101(2) Uani 1 1 d . . . . .
H7AC H 0.224829 0.456793 0.954639 0.122 Uiso 0.442(19) 1 calc R U P B 1
H7AD H 0.187071 0.410405 0.963704 0.122 Uiso 0.442(19) 1 calc R U P B 1
H7BE H 0.176733 0.436924 0.947228 0.122 Uiso 0.558(19) 1 calc R U P B 2
H7BF H 0.246558 0.401241 0.989309 0.122 Uiso 0.558(19) 1 calc R U P B 2
C5 C 0.2730(3) 0.41553(18) 0.8786(2) 0.0689(13) Uani 1 1 d . . . . .
H5A H 0.252400 0.386444 0.865187 0.083 Uiso 1 1 calc R U . . .
H5B H 0.238051 0.434031 0.837038 0.083 Uiso 1 1 calc R U . . .
C27 C 0.9594(6) 0.3904(3) 0.9491(5) 0.156(4) Uani 1 1 d . . . . .
H27A H 0.971691 0.380790 0.897615 0.234 Uiso 1 1 calc R U . . .
H27B H 0.926261 0.368319 0.973788 0.234 Uiso 1 1 calc R U . . .
H27C H 1.021345 0.397087 0.983048 0.234 Uiso 1 1 calc R U . . .
C28 C 0.9593(5) 0.4565(4) 0.9021(5) 0.197(6) Uani 1 1 d . . . . .
H28A H 0.930337 0.483980 0.888758 0.295 Uiso 1 1 calc R U . . .
H28B H 0.972574 0.442797 0.854090 0.295 Uiso 1 1 calc R U . . .
H28C H 1.020230 0.459765 0.939543 0.295 Uiso 1 1 calc R U . . .
C30A C 0.0268(5) 0.2320(3) 0.8115(8) 0.095(4) Uani 0.656(10) 1 d . U P C 3
H30A H 0.057704 0.220143 0.769476 0.142 Uiso 0.656(10) 1 calc R U P C 3
H30B H -0.026821 0.213885 0.820655 0.142 Uiso 0.656(10) 1 calc R U P C 3
H30C H 0.074774 0.234142 0.860153 0.142 Uiso 0.656(10) 1 calc R U P C 3
C31A C -0.0899(6) 0.2651(3) 0.7094(6) 0.098(4) Uani 0.656(10) 1 d . U P C 3
H31A H -0.124682 0.291062 0.692915 0.147 Uiso 0.656(10) 1 calc R U P C 3
H31B H -0.136312 0.243834 0.720365 0.147 Uiso 0.656(10) 1 calc R U P C 3
H31C H -0.056457 0.255248 0.667161 0.147 Uiso 0.656(10) 1 calc R U P C 3
C32A C -0.0672(7) 0.2927(3) 0.8447(7) 0.091(3) Uani 0.656(10) 1 d . U P C 3
H32A H -0.023222 0.299321 0.893936 0.137 Uiso 0.656(10) 1 calc R U P C 3
H32B H -0.117191 0.273127 0.855556 0.137 Uiso 0.656(10) 1 calc R U P C 3
H32C H -0.098280 0.318439 0.821891 0.137 Uiso 0.656(10) 1 calc R U P C 3
C0AA C 0.0287(11) 0.2669(7) 0.8866(12) 0.106(7) Uani 0.344(10) 1 d . U P C 4
H0AA H 0.097915 0.259644 0.895740 0.159 Uiso 0.344(10) 1 calc R U P C 4
H0AB H -0.008376 0.244429 0.906249 0.159 Uiso 0.344(10) 1 calc R U P C 4
H0AC H 0.019362 0.292923 0.914479 0.159 Uiso 0.344(10) 1 calc R U P C 4
C1AA C -0.011(2) 0.2328(8) 0.7364(19) 0.147(10) Uani 0.344(10) 1 d . U P C 4
H1AA H -0.067060 0.215356 0.742314 0.221 Uiso 0.344(10) 1 calc R U P C 4
H1AB H 0.049155 0.217061 0.753942 0.221 Uiso 0.344(10) 1 calc R U P C 4
H1AC H -0.014948 0.240543 0.680799 0.221 Uiso 0.344(10) 1 calc R U P C 4
C2AA C -0.1073(11) 0.2916(6) 0.7856(14) 0.085(6) Uani 0.344(10) 1 d . U P C 4
H2AA H -0.102108 0.316737 0.818590 0.128 Uiso 0.344(10) 1 calc R U P C 4
H2AB H -0.149549 0.271215 0.805593 0.128 Uiso 0.344(10) 1 calc R U P C 4
H2AC H -0.134910 0.298955 0.731088 0.128 Uiso 0.344(10) 1 calc R U P C 4
C25A C -0.0408(9) 0.5100(4) 0.6244(11) 0.082(4) Uani 0.542(10) 1 d D . P A 1
C26A C -0.1294(7) 0.4908(4) 0.5701(8) 0.104(4) Uani 0.542(10) 1 d . U P A 1
H26A H -0.109558 0.480749 0.521414 0.156 Uiso 0.542(10) 1 calc R U P A 1
H26B H -0.180190 0.512007 0.557280 0.156 Uiso 0.542(10) 1 calc R U P A 1
H26C H -0.154594 0.467336 0.597266 0.156 Uiso 0.542(10) 1 calc R U P A 1
C27A C -0.0733(13) 0.5201(5) 0.7043(9) 0.123(6) Uani 0.542(10) 1 d D U P A 1
H27D H -0.103649 0.495358 0.723237 0.184 Uiso 0.542(10) 1 calc R U P A 1
H27E H -0.120285 0.543135 0.696976 0.184 Uiso 0.542(10) 1 calc R U P A 1
H27F H -0.016494 0.528236 0.743163 0.184 Uiso 0.542(10) 1 calc R U P A 1
C28A C -0.0133(10) 0.5489(4) 0.5867(11) 0.111(6) Uani 0.542(10) 1 d . U P A 1
H28D H 0.036239 0.563846 0.623551 0.166 Uiso 0.542(10) 1 calc R U P A 1
H28E H -0.070889 0.566653 0.572590 0.166 Uiso 0.542(10) 1 calc R U P A 1
H28F H 0.012716 0.541803 0.538886 0.166 Uiso 0.542(10) 1 calc R U P A 1
C25C C -0.0205(7) 0.5203(4) 0.6703(7) 0.046(3) Uani 0.458(10) 1 d D . P A 2
C26C C 0.0173(8) 0.5547(4) 0.7188(10) 0.107(5) Uani 0.458(10) 1 d . U P A 2
H26D H 0.044706 0.544505 0.771735 0.160 Uiso 0.458(10) 1 calc R U P A 2
H26E H -0.035213 0.574545 0.722508 0.160 Uiso 0.458(10) 1 calc R U P A 2
H26F H 0.068217 0.568583 0.695633 0.160 Uiso 0.458(10) 1 calc R U P A 2
C27C C -0.0518(16) 0.5307(8) 0.5824(8) 0.134(9) Uani 0.458(10) 1 d D U P A 2
H27G H -0.101447 0.552693 0.576539 0.201 Uiso 0.458(10) 1 calc R U P A 2
H27H H -0.078718 0.505665 0.553890 0.201 Uiso 0.458(10) 1 calc R U P A 2
H27I H 0.004684 0.540444 0.560580 0.201 Uiso 0.458(10) 1 calc R U P A 2
C28C C -0.1165(11) 0.5047(6) 0.6855(12) 0.099(6) Uani 0.458(10) 1 d . U P A 2
H28G H -0.141503 0.483519 0.646085 0.148 Uiso 0.458(10) 1 calc R U P A 2
H28H H -0.162578 0.528064 0.681890 0.148 Uiso 0.458(10) 1 calc R U P A 2
H28I H -0.108530 0.492444 0.738374 0.148 Uiso 0.458(10) 1 calc R U P A 2
C9 C 0.3100(9) 0.4223(10) 1.0224(7) 0.108(9) Uani 0.442(19) 1 d . . P B 1
H9A H 0.325126 0.392222 1.029951 0.129 Uiso 0.442(19) 1 calc R U P B 1
H9B H 0.281630 0.431993 1.068163 0.129 Uiso 0.442(19) 1 calc R U P B 1
C9B C 0.3043(6) 0.4594(5) 1.0075(5) 0.066(4) Uani 0.558(19) 1 d . . P B 2
H9BA H 0.282075 0.461679 1.058975 0.080 Uiso 0.558(19) 1 calc R U P B 2
H9BB H 0.295302 0.486921 0.980961 0.080 Uiso 0.558(19) 1 calc R U P B 2
C30 C 0.7856(5) 0.2986(3) 0.4638(5) 0.072(3) Uani 0.629(8) 1 d . . P D 1
H30D H 0.800885 0.281911 0.512229 0.108 Uiso 0.629(8) 1 calc R U P D 1
H30E H 0.827437 0.289780 0.426492 0.108 Uiso 0.629(8) 1 calc R U P D 1
H30F H 0.717288 0.294334 0.440094 0.108 Uiso 0.629(8) 1 calc R U P D 1
C32 C 0.7742(6) 0.3722(3) 0.4100(4) 0.077(3) Uani 0.629(8) 1 d . . P D 1
H32D H 0.704882 0.368430 0.389066 0.115 Uiso 0.629(8) 1 calc R U P D 1
H32E H 0.812604 0.364146 0.369657 0.115 Uiso 0.629(8) 1 calc R U P D 1
H32F H 0.786847 0.401541 0.424312 0.115 Uiso 0.629(8) 1 calc R U P D 1
C31 C 0.9076(5) 0.3515(4) 0.5171(5) 0.078(3) Uani 0.629(8) 1 d . . P D 1
H31D H 0.918144 0.381089 0.530622 0.116 Uiso 0.629(8) 1 calc R U P D 1
H31E H 0.947801 0.343536 0.478068 0.116 Uiso 0.629(8) 1 calc R U P D 1
H31F H 0.925557 0.334477 0.564765 0.116 Uiso 0.629(8) 1 calc R U P D 1
C30C C 0.8513(9) 0.3845(4) 0.4613(8) 0.061(4) Uani 0.371(8) 1 d . . P D 2
H30G H 0.801392 0.405587 0.443922 0.092 Uiso 0.371(8) 1 calc R U P D 2
H30H H 0.887383 0.378556 0.418412 0.092 Uiso 0.371(8) 1 calc R U P D 2
H30I H 0.896267 0.394948 0.507290 0.092 Uiso 0.371(8) 1 calc R U P D 2
C31C C 0.8859(9) 0.3150(5) 0.5227(7) 0.065(4) Uani 0.371(8) 1 d . . P D 2
H31G H 0.915850 0.326419 0.574022 0.097 Uiso 0.371(8) 1 calc R U P D 2
H31H H 0.935129 0.312663 0.488559 0.097 Uiso 0.371(8) 1 calc R U P D 2
H31I H 0.858929 0.287317 0.530162 0.097 Uiso 0.371(8) 1 calc R U P D 2
C32C C 0.7526(8) 0.3254(5) 0.4040(7) 0.073(5) Uani 0.371(8) 1 d . . P D 2
H32G H 0.721998 0.298871 0.413950 0.109 Uiso 0.371(8) 1 calc R U P D 2
H32H H 0.801144 0.320603 0.369983 0.109 Uiso 0.371(8) 1 calc R U P D 2
H32I H 0.702898 0.344800 0.377864 0.109 Uiso 0.371(8) 1 calc R U P D 2
F1 F 0.5321(13) 0.6231(3) 0.7156(5) 0.059(3) Uiso 0.303(8) 1 d . . P E 8
F2 F 0.6191(14) 0.6313(5) 0.8596(10) 0.116(5) Uiso 0.303(8) 1 d . U P E 7
F3 F 0.5954(8) 0.5694(2) 0.8043(4) 0.077(3) Uiso 0.406(10) 1 d . . P E 8
F4 F 0.7102(15) 0.6084(6) 0.7817(11) 0.186(7) Uiso 0.406(10) 1 d . . P E 8
B12 B 0.646(3) 0.6244(11) 0.803(2) 0.096(8) Uiso 0.303(8) 1 d . . P E 7
F5 F 0.5732(11) 0.6345(3) 0.8495(5) 0.078(3) Uiso 0.406(10) 1 d . . P E 8
F6 F 0.6691(12) 0.5806(5) 0.8232(8) 0.123(5) Uiso 0.303(8) 1 d . U P E 7
B9 B 0.5485(17) 0.6143(6) 0.7767(11) 0.056(4) Uiso 0.291(9) 1 d . . P F 6
F11 F 0.6977(12) 0.6476(5) 0.7967(9) 0.130(5) Uiso 0.303(8) 1 d . U P E 7
F12 F 0.5434(8) 0.5690(3) 0.7942(5) 0.059(3) Uiso 0.291(9) 1 d . . P F 6
F9 F 0.5784(10) 0.6203(2) 0.7271(5) 0.069(2) Uiso 0.406(10) 1 d . . P E 7
B5 B 0.6012(18) 0.6109(5) 0.7882(11) 0.072(4) Uiso 0.406(10) 1 d . . P E 8
F10 F 0.4778(15) 0.6229(5) 0.7227(9) 0.122(5) Uiso 0.291(9) 1 d . . P F 6
F38 F 0.5243(12) 0.6339(4) 0.8431(7) 0.090(4) Uiso 0.291(9) 1 d . . P F 6
F7 F 0.643(2) 0.6161(7) 0.7583(16) 0.152(8) Uiso 0.291(9) 1 d . . P F 6
C33 C 0.0423(8) 0.4778(4) 0.6380(7) 0.048(2) Uani 0.542(10) 1 d . U P A 1
C34 C 0.1375(9) 0.4882(3) 0.6296(7) 0.045(3) Uani 0.542(10) 1 d . U P A 1
H34 H 0.147651 0.513572 0.603635 0.054 Uiso 0.542(10) 1 calc R U P A 1
C35 C 0.0235(14) 0.4388(7) 0.6692(13) 0.042(4) Uani 0.542(10) 1 d . U P A 1
H35 H -0.040321 0.430538 0.674888 0.050 Uiso 0.542(10) 1 calc R U P A 1
C39 C 0.8748(4) 0.4407(3) 1.0155(4) 0.122(3) Uani 1 1 d . . . . .
H39A H 0.834654 0.418764 1.033174 0.183 Uiso 1 1 calc R U . . .
H39B H 0.840884 0.467582 1.014626 0.183 Uiso 1 1 calc R U . . .
H39C H 0.937006 0.442465 1.051882 0.183 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/zaac.202300248 2024
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
N10 Cr01 C2 88.19(11) . . ?
N10 Cr01 C1A 91.81(10) . . ?
N10 Cr01 C2A 92.06(10) . . ?
N10 Cr01 C1 88.19(11) . . ?
N10A Cr01 N10 179.90(13) . . ?
N10A Cr01 C2 91.71(11) . . ?
N10A Cr01 C1A 88.20(10) . . ?
N10A Cr01 C2A 87.92(11) . . ?
N10A Cr01 C1 91.91(11) . . ?
C2 Cr01 C1A 89.61(11) . . ?
C2A Cr01 C2 88.48(12) . . ?
C2A Cr01 C1A 175.62(12) . . ?
C2A Cr01 C1 91.67(12) . . ?
C1 Cr01 C2 176.38(11) . . ?
C1 Cr01 C1A 90.49(12) . . ?
N4 N6 C4 113.7(3) . . ?
N4 N6 C12 118.4(3) . . ?
C4 N6 C12 127.9(3) . . ?
C24 N10 Cr01 127.5(2) . . ?
C18 N10 Cr01 127.7(2) . . ?
C18 N10 C24 104.8(2) . . ?
N4 N2 C19 116.5(2) . . ?
N4 N2 C2 116.0(2) . . ?
C2 N2 C19 127.4(3) . . ?
C18A N10A Cr01 127.7(2) . . ?
C24A N10A Cr01 127.7(2) . . ?
C24A N10A C18A 104.4(2) . . ?
N6 N4 N2 102.2(2) . . ?
N4A N2A C2A 115.8(2) . . ?
N4A N2A C19A 116.2(3) . . ?
C2A N2A C19A 127.9(3) . . ?
N3 N1 C1 116.3(3) . . ?
N3 N1 C13 115.4(3) . . ?
C1 N1 C13 128.3(3) . . ?
N3A N1A C1A 115.5(3) . . ?
N3A N1A C13A 116.2(3) . . ?
C1A N1A C13A 128.1(3) . . ?
N3A N5A C3A 113.5(3) . . ?
N3A N5A C11A 118.4(3) . . ?
C3A N5A C11A 128.0(3) . . ?
N4A N6A C4A 113.8(3) . . ?
N4A N6A C12A 118.2(3) . . ?
C4A N6A C12A 128.0(3) . . ?
N6 C4 C2 107.5(3) . . ?
N6 C4 C6 119.6(3) . . ?
C2 C4 C6 132.7(3) . . ?
N3 N5 C3 113.7(3) . . ?
N3 N5 C11 118.0(3) . . ?
C3 N5 C11 128.3(3) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 C17 132.8(3) . . ?
C24 C23 C17 105.7(3) . . ?
N6A N4A N2A 102.0(2) . . ?
N5 N3 N1 101.8(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
N10 C24 C23 112.1(3) . . ?
N10 C24 C19 130.3(3) . . ?
C19 C24 C23 117.6(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(3) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C29 121.3(3) . . ?
C20 C21 C29 120.2(3) . . ?
N5A N3A N1A 102.3(2) . . ?
C24 C19 N2 120.7(3) . . ?
C20 C19 N2 119.1(3) . . ?
C20 C19 C24 120.2(3) . . ?
C22A C23A C17A 132.8(3) . . ?
C22A C23A C24A 121.9(3) . . ?
C24A C23A C17A 105.3(3) . . ?
N2 C2 Cr01 125.6(2) . . ?
N2 C2 C4 100.6(3) . . ?
C4 C2 Cr01 133.8(2) . . ?
N10 C18 C17 112.0(3) . . ?
N10 C18 C13 130.5(3) . . ?
C13 C18 C17 117.5(3) . . ?
C23A C17A C35 129.7(10) . . ?
C18A C17A C23A 105.4(3) . . ?
C18A C17A C35 124.5(10) . . ?
C16A C17A C23A 135.9(12) . . ?
C16A C17A C18A 117.0(11) . . ?
N1A C1A Cr01 125.3(2) . . ?
N1A C1A C3A 101.3(3) . . ?
C3A C1A Cr01 133.4(2) . . ?
N10A C18A C17A 112.4(3) . . ?
N10A C18A C13A 130.1(3) . . ?
C13A C18A C17A 117.4(3) . . ?
C23 C17 C18 105.5(3) . . ?
C16 C17 C23 133.3(3) . . ?
C16 C17 C18 121.2(3) . . ?
N5A C3A C1A 107.4(3) . . ?
N5A C3A C5A 119.2(3) . . ?
C1A C3A C5A 133.4(3) . . ?
C21 C29 C31C 110.7(5) . . ?
C21 C29 C32C 115.6(5) . . ?
C30 C29 C21 106.2(4) . . ?
C30 C29 C32 111.3(6) . . ?
C32 C29 C21 107.5(4) . . ?
C31 C29 C21 112.5(4) . . ?
C31 C29 C30 109.8(5) . . ?
C31 C29 C32 109.4(6) . . ?
C30C C29 C21 108.5(5) . . ?
C30C C29 C31C 106.9(8) . . ?
C30C C29 C32C 105.2(8) . . ?
C32C C29 C31C 109.4(8) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A C23A 120.5(3) . . ?
C21A C22A H22A 119.8 . . ?
N10A C24A C23A 112.5(3) . . ?
N10A C24A C19A 130.2(3) . . ?
C19A C24A C23A 117.3(3) . . ?
N2A C2A Cr01 125.7(2) . . ?
N2A C2A C4A 101.4(3) . . ?
C4A C2A Cr01 132.8(2) . . ?
N1 C1 Cr01 125.2(2) . . ?
N1 C1 C3 100.0(3) . . ?
C3 C1 Cr01 134.7(3) . . ?
C19A C20A H20A 118.8 . . ?
C19A C20A C21A 122.4(3) . . ?
C21A C20A H20A 118.8 . . ?
C4 C6 H6A 109.2 . . ?
C4 C6 H6B 109.2 . . ?
C4 C6 C8 112.2(3) . . ?
H6A C6 H6B 107.9 . . ?
C8 C6 H6A 109.2 . . ?
C8 C6 H6B 109.2 . . ?
N5 C3 C1 108.2(3) . . ?
N5 C3 C5 119.4(3) . . ?
C1 C3 C5 132.3(3) . . ?
C24A C19A N2A 120.3(3) . . ?
C24A C19A C20A 120.1(3) . . ?
C20A C19A N2A 119.6(3) . . ?
N6A C4A C2A 106.9(3) . . ?
N6A C4A C6A 119.4(3) . . ?
C2A C4A C6A 133.7(3) . . ?
N6 C12 H12A 110.2 . . ?
N6 C12 H12B 110.2 . . ?
N6 C12 C10 107.7(3) . . ?
H12A C12 H12B 108.5 . . ?
C10 C12 H12A 110.2 . . ?
C10 C12 H12B 110.2 . . ?
C18 C13 N1 119.9(3) . . ?
C14 C13 N1 119.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C12 C10 H10A 109.9 . . ?
C12 C10 H10B 109.9 . . ?
C12 C10 C8 109.1(3) . . ?
H10A C10 H10B 108.3 . . ?
C8 C10 H10A 109.9 . . ?
C8 C10 H10B 109.9 . . ?
C22A C21A C20A 117.9(3) . . ?
C22A C21A C29A 120.6(3) . . ?
C20A C21A C29A 121.6(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C6 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
C10 C8 C6 111.9(3) . . ?
C10 C8 H8A 109.2 . . ?
C10 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C18A C13A N1A 120.1(3) . . ?
C18A C13A C34 117.6(6) . . ?
C14A C13A N1A 117.9(7) . . ?
C14A C13A C18A 120.2(7) . . ?
C34 C13A N1A 121.1(6) . . ?
N5A C11A H11A 109.9 . . ?
N5A C11A H11B 109.9 . . ?
N5A C11A C9A 108.8(3) . . ?
H11A C11A H11B 108.3 . . ?
C9A C11A H11A 109.9 . . ?
C9A C11A H11B 109.9 . . ?
C3A C5A H5AA 109.2 . . ?
C3A C5A H5AB 109.2 . . ?
C3A C5A C7A 112.2(3) . . ?
H5AA C5A H5AB 107.9 . . ?
C7A C5A H5AA 109.2 . . ?
C7A C5A H5AB 109.2 . . ?
C4A C6A H6AA 109.2 . . ?
C4A C6A H6AB 109.2 . . ?
C4A C6A C8A 111.9(3) . . ?
H6AA C6A H6AB 107.9 . . ?
C8A C6A H6AA 109.2 . . ?
C8A C6A H6AB 109.2 . . ?
C17A C16A H16A 116.4 . . ?
C15A C16A C17A 127(2) . . ?
C15A C16A H16A 116.4 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 C25 120.4(3) . . ?
C14 C15 C25 121.2(4) . . ?
C5A C7A H7AA 109.1 . . ?
C5A C7A H7AB 109.1 . . ?
H7AA C7A H7AB 107.8 . . ?
C9A C7A C5A 112.7(3) . . ?
C9A C7A H7AA 109.1 . . ?
C9A C7A H7AB 109.1 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C11A C9A H9AA 109.4 . . ?
C11A C9A H9AB 109.4 . . ?
C7A C9A C11A 111.0(3) . . ?
C7A C9A H9AA 109.4 . . ?
C7A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
N6A C12A H12C 110.0 . . ?
N6A C12A H12D 110.0 . . ?
N6A C12A C10A 108.5(3) . . ?
H12C C12A H12D 108.4 . . ?
C10A C12A H12C 110.0 . . ?
C10A C12A H12D 110.0 . . ?
C15 C25 C27 108.5(5) . . ?
C28 C25 C15 110.7(6) . . ?
C28 C25 C27 96.0(7) . . ?
C39 C25 C15 114.8(4) . . ?
C39 C25 C27 104.4(7) . . ?
C39 C25 C28 119.9(7) . . ?
N5 C11 H11C 111.1 . . ?
N5 C11 H11D 111.1 . . ?
N5 C11 H11E 109.6 . . ?
N5 C11 H11F 109.6 . . ?
N5 C11 C9 103.1(6) . . ?
N5 C11 C9B 110.2(4) . . ?
H11C C11 H11D 109.1 . . ?
H11E C11 H11F 108.1 . . ?
C9 C11 H11C 111.1 . . ?
C9 C11 H11D 111.1 . . ?
C9B C11 H11E 109.6 . . ?
C9B C11 H11F 109.6 . . ?
C12A C10A H10C 109.4 . . ?
C12A C10A H10D 109.4 . . ?
H10C C10A H10D 108.0 . . ?
C8A C10A C12A 111.3(4) . . ?
C8A C10A H10C 109.4 . . ?
C8A C10A H10D 109.4 . . ?
C6A C8A H8AA 109.3 . . ?
C6A C8A H8AB 109.3 . . ?
C10A C8A C6A 111.7(4) . . ?
C10A C8A H8AA 109.3 . . ?
C10A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 107.9 . . ?
C16A C15A C14A 115.5(15) . . ?
C16A C15A C25C 124.5(15) . . ?
C14A C15A C25C 120.0(11) . . ?
C13A C14A C15A 120.6(12) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C21A C29A C31A 107.2(5) . . ?
C21A C29A C0AA 102.0(6) . . ?
C21A C29A C1AA 107.7(10) . . ?
C30A C29A C21A 113.7(4) . . ?
C30A C29A C31A 103.9(7) . . ?
C30A C29A C32A 113.8(7) . . ?
C32A C29A C21A 112.3(5) . . ?
C32A C29A C31A 105.0(7) . . ?
C1AA C29A C0AA 115.2(14) . . ?
C2AA C29A C21A 115.2(7) . . ?
C2AA C29A C0AA 102.7(11) . . ?
C2AA C29A C1AA 113.7(14) . . ?
H7AC C7 H7AD 107.1 . . ?
H7BE C7 H7BF 107.1 . . ?
C5 C7 H7AC 107.6 . . ?
C5 C7 H7AD 107.6 . . ?
C5 C7 H7BE 107.7 . . ?
C5 C7 H7BF 107.7 . . ?
C9 C7 H7AC 107.6 . . ?
C9 C7 H7AD 107.6 . . ?
C9 C7 C5 118.7(7) . . ?
C9B C7 H7BE 107.7 . . ?
C9B C7 H7BF 107.7 . . ?
C9B C7 C5 118.6(5) . . ?
C3 C5 C7 112.3(4) . . ?
C3 C5 H5A 109.2 . . ?
C3 C5 H5B 109.2 . . ?
C7 C5 H5A 109.2 . . ?
C7 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C29A C0AA H0AA 109.5 . . ?
C29A C0AA H0AB 109.5 . . ?
C29A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C29A C1AA H1AA 109.5 . . ?
C29A C1AA H1AB 109.5 . . ?
C29A C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C29A C2AA H2AA 109.5 . . ?
C29A C2AA H2AB 109.5 . . ?
C29A C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C26A C25A C27A 107.0(11) . . ?
C28A C25A C26A 108.1(14) . . ?
C28A C25A C27A 110.4(16) . . ?
C28A C25A C33 112.6(9) . . ?
C33 C25A C26A 109.2(11) . . ?
C33 C25A C27A 109.4(11) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26C C25C C15A 110.5(8) . . ?
C26C C25C C27C 115.0(13) . . ?
C26C C25C C28C 114.0(14) . . ?
C27C C25C C15A 106.1(12) . . ?
C28C C25C C15A 112.9(11) . . ?
C28C C25C C27C 97.6(16) . . ?
C25C C26C H26D 109.5 . . ?
C25C C26C H26E 109.5 . . ?
C25C C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C25C C28C H28G 109.5 . . ?
C25C C28C H28H 109.5 . . ?
C25C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C11 C9 H9A 108.9 . . ?
C11 C9 H9B 108.9 . . ?
C7 C9 C11 113.3(15) . . ?
C7 C9 H9A 108.9 . . ?
C7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C9B H9BA 109.7 . . ?
C11 C9B H9BB 109.7 . . ?
C7 C9B C11 110.0(8) . . ?
C7 C9B H9BA 109.7 . . ?
C7 C9B H9BB 109.7 . . ?
H9BA C9B H9BB 108.2 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C29 C30C H30G 109.5 . . ?
C29 C30C H30H 109.5 . . ?
C29 C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C29 C31C H31G 109.5 . . ?
C29 C31C H31H 109.5 . . ?
C29 C31C H31I 109.5 . . ?
H31G C31C H31H 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C29 C32C H32G 109.5 . . ?
C29 C32C H32H 109.5 . . ?
C29 C32C H32I 109.5 . . ?
H32G C32C H32H 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
B12 F2 F11 35(2) . . ?
F2 B12 F6 94(3) . . ?
F2 B12 F9 122(3) . . ?
F6 B12 F9 102(2) . . ?
F11 B12 F2 106(4) . . ?
F11 B12 F6 124(3) . . ?
F11 B12 F9 109(3) . . ?
F10 B9 F12 107.6(15) . . ?
F10 B9 F38 103.7(18) . . ?
F10 B9 F7 118(2) . . ?
F38 B9 F12 104.3(13) . . ?
F38 B9 F7 122(2) . . ?
F7 B9 F12 99.4(16) . . ?
B12 F11 F2 38(2) . . ?
F1 B5 F4 117.1(15) . . ?
F3 B5 F1 111.8(16) . . ?
F3 B5 F4 93.3(13) . . ?
F3 B5 F5 109.7(13) . . ?
F5 B5 F1 105.4(14) . . ?
F5 B5 F4 119.1(18) . . ?
C34 C33 C25A 122.0(10) . . ?
C34 C33 C35 119.6(12) . . ?
C35 C33 C25A 117.9(12) . . ?
C13A C34 H34 118.1 . . ?
C33 C34 C13A 123.8(10) . . ?
C33 C34 H34 118.1 . . ?
C17A C35 H35 122.0 . . ?
C33 C35 C17A 116.1(15) . . ?
C33 C35 H35 122.0 . . ?
C25 C39 H39A 109.5 . . ?
C25 C39 H39B 109.5 . . ?
C25 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
Cr01 N10 2.026(2) . ?
Cr01 N10A 2.025(2) . ?
Cr01 C2 2.137(3) . ?
Cr01 C1A 2.144(3) . ?
Cr01 C2A 2.136(3) . ?
Cr01 C1 2.136(3) . ?
N6 N4 1.318(3) . ?
N6 C4 1.349(4) . ?
N6 C12 1.480(4) . ?
N10 C24 1.379(4) . ?
N10 C18 1.377(4) . ?
N2 N4 1.329(4) . ?
N2 C19 1.434(4) . ?
N2 C2 1.387(4) . ?
N10A C18A 1.378(4) . ?
N10A C24A 1.374(4) . ?
N2A N4A 1.343(4) . ?
N2A C2A 1.368(4) . ?
N2A C19A 1.438(4) . ?
N1 N3 1.346(4) . ?
N1 C1 1.385(4) . ?
N1 C13 1.434(4) . ?
N1A N3A 1.336(4) . ?
N1A C1A 1.380(4) . ?
N1A C13A 1.431(4) . ?
N5A N3A 1.318(4) . ?
N5A C3A 1.352(4) . ?
N5A C11A 1.471(4) . ?
N6A N4A 1.315(4) . ?
N6A C4A 1.355(4) . ?
N6A C12A 1.479(4) . ?
C4 C2 1.398(4) . ?
C4 C6 1.499(4) . ?
N5 N3 1.313(4) . ?
N5 C3 1.351(5) . ?
N5 C11 1.483(5) . ?
C23 C22 1.398(4) . ?
C23 C24 1.419(4) . ?
C23 C17 1.420(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(5) . ?
C24 C19 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(5) . ?
C20 C19 1.386(4) . ?
C21 C29 1.545(4) . ?
C23A C17A 1.423(5) . ?
C23A C22A 1.387(4) . ?
C23A C24A 1.420(4) . ?
C18 C17 1.422(4) . ?
C18 C13 1.395(5) . ?
C17A C18A 1.416(4) . ?
C17A C16A 1.38(3) . ?
C17A C35 1.43(2) . ?
C1A C3A 1.394(4) . ?
C18A C13A 1.404(5) . ?
C17 C16 1.400(5) . ?
C3A C5A 1.497(4) . ?
C29 C30 1.522(9) . ?
C29 C32 1.540(9) . ?
C29 C31 1.490(8) . ?
C29 C30C 1.524(12) . ?
C29 C31C 1.554(11) . ?
C29 C32C 1.553(12) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.376(5) . ?
C24A C19A 1.384(4) . ?
C2A C4A 1.401(4) . ?
C1 C3 1.399(4) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.391(5) . ?
C20A C21A 1.401(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.527(5) . ?
C3 C5 1.496(5) . ?
C4A C6A 1.499(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.510(5) . ?
C13 C14 1.382(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.524(5) . ?
C21A C29A 1.538(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13A C14A 1.404(15) . ?
C13A C34 1.410(12) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C9A 1.504(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C7A 1.514(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C8A 1.531(5) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.34(3) . ?
C15 C14 1.402(5) . ?
C15 C25 1.569(6) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C9A 1.497(6) . ?
C14 H14 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C10A 1.505(6) . ?
C25 C27 1.596(10) . ?
C25 C28 1.447(9) . ?
C25 C39 1.436(8) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 H11E 0.9900 . ?
C11 H11F 0.9900 . ?
C11 C9 1.62(2) . ?
C11 C9B 1.502(10) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C8A 1.498(7) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C15A C14A 1.406(18) . ?
C15A C25C 1.548(15) . ?
C14A H14A 0.9500 . ?
C29A C30A 1.461(9) . ?
C29A C31A 1.613(11) . ?
C29A C32A 1.482(11) . ?
C29A C0AA 1.70(2) . ?
C29A C1AA 1.58(3) . ?
C29A C2AA 1.455(17) . ?
C7 H7AC 0.9900 . ?
C7 H7AD 0.9900 . ?
C7 H7BE 0.9900 . ?
C7 H7BF 0.9900 . ?
C7 C5 1.522(6) . ?
C7 C9 1.320(14) . ?
C7 C9B 1.499(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C25A C26A 1.54(2) . ?
C25A C27A 1.553(10) . ?
C25A C28A 1.484(16) . ?
C25A C33 1.538(15) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C25C C26C 1.427(17) . ?
C25C C27C 1.536(10) . ?
C25C C28C 1.493(18) . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
F1 B5 1.49(2) . ?
F2 B12 1.13(3) . ?
F2 F11 1.75(2) . ?
F3 B5 1.363(18) . ?
F4 B5 1.55(3) . ?
B12 F6 1.47(4) . ?
B12 F11 1.05(4) . ?
B12 F9 1.47(4) . ?
F5 B5 1.40(2) . ?
B9 F12 1.49(2) . ?
B9 F10 1.26(2) . ?
B9 F38 1.39(2) . ?
B9 F7 1.41(4) . ?
C33 C34 1.399(16) . ?
C33 C35 1.40(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
Cr01 N10 C24 C23 179.05(19) . . . . ?
Cr01 N10 C24 C19 -1.7(4) . . . . ?
Cr01 N10 C18 C17 -178.8(2) . . . . ?
Cr01 N10 C18 C13 -0.5(5) . . . . ?
Cr01 N10A C18A C17A -175.8(2) . . . . ?
Cr01 N10A C18A C13A 2.8(6) . . . . ?
Cr01 N10A C24A C23A 175.7(2) . . . . ?
Cr01 N10A C24A C19A -2.8(5) . . . . ?
Cr01 C1A C3A N5A 175.5(2) . . . . ?
Cr01 C1A C3A C5A -3.9(6) . . . . ?
Cr01 C2A C4A N6A -176.7(3) . . . . ?
Cr01 C2A C4A C6A 0.0(7) . . . . ?
Cr01 C1 C3 N5 -175.3(3) . . . . ?
Cr01 C1 C3 C5 6.3(7) . . . . ?
N6 C4 C2 Cr01 -177.2(2) . . . . ?
N6 C4 C2 N2 -0.4(3) . . . . ?
N6 C4 C6 C8 10.4(4) . . . . ?
N6 C12 C10 C8 -52.4(4) . . . . ?
N10 C24 C19 N2 2.1(5) . . . . ?
N10 C24 C19 C20 -178.8(3) . . . . ?
N10 C18 C17 C23 -0.8(3) . . . . ?
N10 C18 C17 C16 179.6(3) . . . . ?
N10 C18 C13 N1 1.8(5) . . . . ?
N10 C18 C13 C14 -179.5(3) . . . . ?
N10A C18A C13A N1A 2.3(6) . . . . ?
N10A C18A C13A C14A -161.9(6) . . . . ?
N10A C18A C13A C34 169.7(7) . . . . ?
N10A C24A C19A N2A -2.3(6) . . . . ?
N10A C24A C19A C20A 178.0(4) . . . . ?
N4 N6 C4 C2 0.8(4) . . . . ?
N4 N6 C4 C6 176.7(3) . . . . ?
N4 N6 C12 C10 -154.9(3) . . . . ?
N4 N2 C19 C24 178.5(3) . . . . ?
N4 N2 C19 C20 -0.6(4) . . . . ?
N4 N2 C2 Cr01 177.0(2) . . . . ?
N4 N2 C2 C4 -0.1(3) . . . . ?
N2A C2A C4A N6A 0.8(4) . . . . ?
N2A C2A C4A C6A 177.5(4) . . . . ?
N1 C1 C3 N5 1.0(4) . . . . ?
N1 C1 C3 C5 -177.4(4) . . . . ?
N1 C13 C14 C15 179.2(4) . . . . ?
N1A C1A C3A N5A -0.9(4) . . . . ?
N1A C1A C3A C5A 179.7(4) . . . . ?
N1A C13A C14A C15A 179.9(7) . . . . ?
N1A C13A C34 C33 178.8(8) . . . . ?
N5A C3A C5A C7A 13.2(5) . . . . ?
N5A C11A C9A C7A -47.6(5) . . . . ?
N6A C4A C6A C8A -13.8(6) . . . . ?
N6A C12A C10A C8A 47.8(6) . . . . ?
C4 N6 N4 N2 -0.8(3) . . . . ?
C4 N6 C12 C10 23.9(5) . . . . ?
C4 C6 C8 C10 -41.2(4) . . . . ?
N5 C3 C5 C7 -3.2(6) . . . . ?
N5 C11 C9 C7 -52.4(19) . . . . ?
N5 C11 C9B C7 45.2(11) . . . . ?
C23 C22 C21 C20 0.4(5) . . . . ?
C23 C22 C21 C29 179.8(3) . . . . ?
C23 C24 C19 N2 -178.7(3) . . . . ?
C23 C24 C19 C20 0.4(4) . . . . ?
C23 C17 C16 C15 -179.5(4) . . . . ?
N4A N2A C2A Cr01 176.9(2) . . . . ?
N4A N2A C2A C4A -0.8(4) . . . . ?
N4A N2A C19A C24A -173.4(3) . . . . ?
N4A N2A C19A C20A 6.4(5) . . . . ?
N4A N6A C4A C2A -0.6(5) . . . . ?
N4A N6A C4A C6A -177.9(4) . . . . ?
N4A N6A C12A C10A 161.0(4) . . . . ?
N3 N1 C1 Cr01 175.7(2) . . . . ?
N3 N1 C1 C3 -1.1(4) . . . . ?
N3 N1 C13 C18 -179.5(3) . . . . ?
N3 N1 C13 C14 1.7(5) . . . . ?
N3 N5 C3 C1 -0.7(4) . . . . ?
N3 N5 C3 C5 178.0(4) . . . . ?
N3 N5 C11 C9 -153.0(10) . . . . ?
N3 N5 C11 C9B 159.8(7) . . . . ?
C22 C23 C24 N10 -179.9(3) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C22 C23 C17 C18 -179.7(3) . . . . ?
C22 C23 C17 C16 -0.1(6) . . . . ?
C22 C21 C29 C30 120.9(5) . . . . ?
C22 C21 C29 C32 -119.9(5) . . . . ?
C22 C21 C29 C31 0.7(7) . . . . ?
C22 C21 C29 C30C -65.6(7) . . . . ?
C22 C21 C29 C31C 51.4(8) . . . . ?
C22 C21 C29 C32C 176.6(8) . . . . ?
C24 N10 C18 C17 0.8(3) . . . . ?
C24 N10 C18 C13 179.1(3) . . . . ?
C24 C23 C22 C21 -1.1(5) . . . . ?
C24 C23 C17 C18 0.4(3) . . . . ?
C24 C23 C17 C16 180.0(4) . . . . ?
C20 C21 C29 C30 -59.7(5) . . . . ?
C20 C21 C29 C32 59.5(6) . . . . ?
C20 C21 C29 C31 -179.9(6) . . . . ?
C20 C21 C29 C30C 113.8(6) . . . . ?
C20 C21 C29 C31C -129.2(7) . . . . ?
C20 C21 C29 C32C -4.0(9) . . . . ?
C21 C20 C19 N2 177.9(3) . . . . ?
C21 C20 C19 C24 -1.2(5) . . . . ?
N3A N1A C1A Cr01 -176.0(3) . . . . ?
N3A N1A C1A C3A 0.8(4) . . . . ?
N3A N1A C13A C18A 175.9(4) . . . . ?
N3A N1A C13A C14A -19.7(7) . . . . ?
N3A N1A C13A C34 8.9(8) . . . . ?
N3A N5A C3A C1A 0.9(4) . . . . ?
N3A N5A C3A C5A -179.7(3) . . . . ?
N3A N5A C11A C9A -163.1(4) . . . . ?
C19 N2 N4 N6 -175.6(2) . . . . ?
C19 N2 C2 Cr01 -7.3(4) . . . . ?
C19 N2 C2 C4 175.5(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C19 C20 C21 C29 -178.6(3) . . . . ?
C23A C17A C18A N10A -0.1(4) . . . . ?
C23A C17A C18A C13A -178.8(3) . . . . ?
C23A C17A C16A C15A 168.1(12) . . . . ?
C23A C17A C35 C33 -173.9(8) . . . . ?
C23A C22A C21A C20A 0.1(6) . . . . ?
C23A C22A C21A C29A -179.7(4) . . . . ?
C23A C24A C19A N2A 179.2(3) . . . . ?
C23A C24A C19A C20A -0.5(5) . . . . ?
C2 N2 N4 N6 0.6(3) . . . . ?
C2 N2 C19 C24 2.9(4) . . . . ?
C2 N2 C19 C20 -176.2(3) . . . . ?
C2 C4 C6 C8 -175.0(3) . . . . ?
C18 N10 C24 C23 -0.5(3) . . . . ?
C18 N10 C24 C19 178.8(3) . . . . ?
C18 C17 C16 C15 0.0(6) . . . . ?
C18 C13 C14 C15 0.4(6) . . . . ?
C17A C23A C22A C21A -178.5(4) . . . . ?
C17A C23A C24A N10A 0.3(4) . . . . ?
C17A C23A C24A C19A 179.0(3) . . . . ?
C17A C18A C13A N1A -179.2(3) . . . . ?
C17A C18A C13A C14A 16.7(7) . . . . ?
C17A C18A C13A C34 -11.8(8) . . . . ?
C17A C16A C15A C14A -4(2) . . . . ?
C17A C16A C15A C25C 177.8(13) . . . . ?
C1A N1A N3A N5A -0.3(4) . . . . ?
C1A N1A C13A C18A -7.9(6) . . . . ?
C1A N1A C13A C14A 156.6(6) . . . . ?
C1A N1A C13A C34 -174.8(7) . . . . ?
C1A C3A C5A C7A -167.4(4) . . . . ?
C18A N10A C24A C23A -0.3(4) . . . . ?
C18A N10A C24A C19A -178.9(3) . . . . ?
C18A C17A C16A C15A 6(2) . . . . ?
C18A C17A C35 C33 -2.4(18) . . . . ?
C18A C13A C14A C15A -15.7(11) . . . . ?
C18A C13A C34 C33 11.5(13) . . . . ?
C17 C23 C22 C21 179.0(3) . . . . ?
C17 C23 C24 N10 0.0(3) . . . . ?
C17 C23 C24 C19 -179.3(3) . . . . ?
C17 C18 C13 N1 180.0(3) . . . . ?
C17 C18 C13 C14 -1.3(5) . . . . ?
C17 C16 C15 C14 -0.8(6) . . . . ?
C17 C16 C15 C25 177.8(5) . . . . ?
C3A N5A N3A N1A -0.4(4) . . . . ?
C3A N5A C11A C9A 19.7(6) . . . . ?
C3A C5A C7A C9A -42.7(5) . . . . ?
C22A C23A C17A C18A 178.8(4) . . . . ?
C22A C23A C17A C16A 15.0(13) . . . . ?
C22A C23A C17A C35 -8.4(12) . . . . ?
C22A C23A C24A N10A -178.8(3) . . . . ?
C22A C23A C24A C19A 0.0(5) . . . . ?
C22A C21A C29A C30A 177.8(7) . . . . ?
C22A C21A C29A C31A 63.5(7) . . . . ?
C22A C21A C29A C32A -51.3(8) . . . . ?
C22A C21A C29A C0AA -114.8(9) . . . . ?
C22A C21A C29A C1AA 123.5(13) . . . . ?
C22A C21A C29A C2AA -4.4(13) . . . . ?
C24A N10A C18A C17A 0.2(4) . . . . ?
C24A N10A C18A C13A 178.8(4) . . . . ?
C24A C23A C17A C18A -0.1(4) . . . . ?
C24A C23A C17A C16A -164.0(12) . . . . ?
C24A C23A C17A C35 172.7(11) . . . . ?
C24A C23A C22A C21A 0.2(6) . . . . ?
C2A N2A N4A N6A 0.5(4) . . . . ?
C2A N2A C19A C24A 3.8(5) . . . . ?
C2A N2A C19A C20A -176.5(4) . . . . ?
C2A C4A C6A C8A 169.8(5) . . . . ?
C1 N1 N3 N5 0.7(4) . . . . ?
C1 N1 C13 C18 1.5(5) . . . . ?
C1 N1 C13 C14 -177.2(3) . . . . ?
C1 C3 C5 C7 175.1(5) . . . . ?
C20A C21A C29A C30A -2.1(10) . . . . ?
C20A C21A C29A C31A -116.3(6) . . . . ?
C20A C21A C29A C32A 128.9(7) . . . . ?
C20A C21A C29A C0AA 65.3(9) . . . . ?
C20A C21A C29A C1AA -56.3(14) . . . . ?
C20A C21A C29A C2AA 175.7(11) . . . . ?
C6 C4 C2 Cr01 7.7(5) . . . . ?
C6 C4 C2 N2 -175.5(3) . . . . ?
C3 N5 N3 N1 0.0(4) . . . . ?
C3 N5 C11 C9 25.4(11) . . . . ?
C3 N5 C11 C9B -21.8(9) . . . . ?
C19A N2A N4A N6A 178.0(3) . . . . ?
C19A N2A C2A Cr01 -0.2(5) . . . . ?
C19A N2A C2A C4A -178.0(3) . . . . ?
C19A C20A C21A C22A -0.7(6) . . . . ?
C19A C20A C21A C29A 179.2(5) . . . . ?
C4A N6A N4A N2A 0.1(4) . . . . ?
C4A N6A C12A C10A -18.4(7) . . . . ?
C4A C6A C8A C10A 44.1(6) . . . . ?
C12 N6 N4 N2 178.1(3) . . . . ?
C12 N6 C4 C2 -178.0(3) . . . . ?
C12 N6 C4 C6 -2.1(5) . . . . ?
C12 C10 C8 C6 64.6(4) . . . . ?
C13 N1 N3 N5 -178.4(3) . . . . ?
C13 N1 C1 Cr01 -5.4(5) . . . . ?
C13 N1 C1 C3 177.8(3) . . . . ?
C13 C18 C17 C23 -179.3(3) . . . . ?
C13 C18 C17 C16 1.1(5) . . . . ?
C21A C20A C19A N2A -178.9(4) . . . . ?
C21A C20A C19A C24A 0.9(6) . . . . ?
C16 C15 C14 C13 0.7(7) . . . . ?
C16 C15 C25 C27 -56.6(8) . . . . ?
C16 C15 C25 C28 47.5(9) . . . . ?
C16 C15 C25 C39 -172.9(6) . . . . ?
C13A N1A N3A N5A 176.4(3) . . . . ?
C13A N1A C1A Cr01 7.7(5) . . . . ?
C13A N1A C1A C3A -175.5(4) . . . . ?
C11A N5A N3A N1A -177.9(3) . . . . ?
C11A N5A C3A C1A 178.1(3) . . . . ?
C11A N5A C3A C5A -2.4(5) . . . . ?
C5A C7A C9A C11A 62.2(5) . . . . ?
C16A C17A C18A N10A 167.4(11) . . . . ?
C16A C17A C18A C13A -11.4(12) . . . . ?
C16A C15A C14A C13A 8.9(16) . . . . ?
C16A C15A C25C C26C 128.3(16) . . . . ?
C16A C15A C25C C27C -106.5(18) . . . . ?
C16A C15A C25C C28C -1(2) . . . . ?
C14 C15 C25 C27 122.0(6) . . . . ?
C14 C15 C25 C28 -133.9(7) . . . . ?
C14 C15 C25 C39 5.6(9) . . . . ?
C12A N6A N4A N2A -179.4(4) . . . . ?
C12A N6A C4A C2A 178.8(4) . . . . ?
C12A N6A C4A C6A 1.5(7) . . . . ?
C12A C10A C8A C6A -63.6(6) . . . . ?
C25 C15 C14 C13 -177.9(5) . . . . ?
C11 N5 N3 N1 178.6(4) . . . . ?
C11 N5 C3 C1 -179.1(4) . . . . ?
C11 N5 C3 C5 -0.4(6) . . . . ?
C14A C15A C25C C26C -49.7(15) . . . . ?
C14A C15A C25C C27C 75.5(15) . . . . ?
C14A C15A C25C C28C -178.7(13) . . . . ?
C5 C7 C9 C11 57(2) . . . . ?
C5 C7 C9B C11 -53.7(12) . . . . ?
C25A C33 C34 C13A 165.8(11) . . . . ?
C25A C33 C35 C17A -170.9(13) . . . . ?
C26A C25A C33 C34 131.7(11) . . . . ?
C26A C25A C33 C35 -56.4(16) . . . . ?
C27A C25A C33 C34 -111.4(13) . . . . ?
C27A C25A C33 C35 60.5(19) . . . . ?
C28A C25A C33 C34 12(2) . . . . ?
C28A C25A C33 C35 -176.4(16) . . . . ?
C25C C15A C14A C13A -173.0(9) . . . . ?
C9 C7 C5 C3 -27.0(18) . . . . ?
C9B C7 C5 C3 31.2(10) . . . . ?
F6 B12 F11 F2 -107(5) . . . . ?
F11 F2 B12 F6 128(4) . . . . ?
F11 F2 B12 F9 -125(4) . . . . ?
F9 B12 F11 F2 133(4) . . . . ?
C34 C33 C35 C17A 1(2) . . . . ?
C35 C17A C18A N10A -173.3(10) . . . . ?
C35 C17A C18A C13A 7.9(11) . . . . ?
C35 C33 C34 C13A -6.0(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.125 0.161 0.581 522.5 150.7 ?
2 -0.929 0.339 0.081 522.5 150.7 ?
3 -0.611 0.661 0.919 522.5 150.6 ?
4 -0.312 0.839 0.419 522.5 150.6 ?
