# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_ft_sh_001n_bw_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2hchds
_database_code_depnum_ccdc_archive 'CCDC 2304955'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/zaac.202300248 2024
loop_
_audit_author_name
_audit_author_address
Frank
;University of Marburg
Germany
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ft_sh_001n_bw_0m    
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio
RESPONSE: The error results from disorder in a tert-butyl group which is hardly to dissolve.
;
# Added during the CSD deposition process: Tuesday 31 October 2023 05:23 PM
# end Validation Reply Form

_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.9525(9)
_cell_length_b                   32.012(3)
_cell_length_c                   17.1940(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.868(2)
_cell_angle_gamma                90
_cell_volume                     7566.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10488
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.156
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.930
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      172(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10488
_reflns_number_total             13290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.043
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh_446n_0m
_database_code_depnum_ccdc_archive 'CCDC 2343870'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H64 Cr N10, B1 F4, 1.7[C3H6O1]'
_chemical_formula_sum            'C61.10 H74.20 B Cr F4 N10 O1.70'
_chemical_formula_weight         1114.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.6942(9)
_cell_length_b                   23.5231(19)
_cell_length_c                   23.714(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.368(3)
_cell_angle_gamma                90
_cell_volume                     5955.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8255
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      21.084
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100688
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.113
_diffrn_reflns_theta_max         25.113
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             10567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.039
_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)+(0.0900P)²+2.8287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C32 \\sim C29-C11
 with sigma of 0.02
 C29-C31 \\sim C29-C12
 with sigma of 0.02
 C29-C30 \\sim C29-C10
 with sigma of 0.02
 F2-B1 \\sim F2A-B1A
 with sigma of 0.02
 F4-B1 \\sim F4A-B1A
 with sigma of 0.02
 F3-B1 \\sim F3A-B1A
 with sigma of 0.02
 F1-B1 \\sim F1A-B1A
 with sigma of 0.02
 F2-F4 \\sim F2A-F4A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F4-F3 \\sim F4A-F3A
 with sigma of 0.04
 F4-F1 \\sim F4A-F1A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F2 \\sim F4 \\sim F3 \\sim F1 \\sim B1 \\sim B1A \\sim F1A \\sim F3A \\sim F4A
\\sim F2A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 1.7A
C29 \\sim C32 \\sim C31 \\sim C30 \\sim C10 \\sim C11 \\sim C12: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(1)
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C30)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(1)
 Sof(B1A)=Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=1-FVAR(2)
 Sof(F2)=Sof(F4)=Sof(F3)=Sof(F1)=Sof(B1)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C20A(H20A), C17(H17), C20(H20), C17A(H17A), C22A(H22A), C15A(H15A),
 C4A(H4A), C6A(H6A), C22(H22), C5A(H5A), C3A(H3A), C4(H4), C6(H6), C5(H5),
 C3(H3)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8A(H8AA,H8AB,H8AC), C8(H8A,H8B,H8C), C7A(H7AA,H7AB,H7AC),
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C28A(H28D,H28E,
 H28F), C32A(H32A,H32B,H32C), C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C32(H32D,H32E,H32F), C31(H31D,H31E,
 H31F), C30(H30D,H30E,H30F), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.27091(5) 0.25332(2) 0.39504(2) 0.02615(15) Uani 1 1 d . . . . .
F2 F 0.7951(3) 0.30696(16) 0.09938(16) 0.0498(9) Uani 0.888(10) 1 d D U P A 1
N10 N 0.2154(2) 0.33462(10) 0.39459(11) 0.0269(6) Uani 1 1 d . . . . .
N10A N 0.3234(2) 0.17151(10) 0.39627(11) 0.0277(6) Uani 1 1 d . . . . .
F4 F 0.7989(5) 0.21148(19) 0.1138(2) 0.0633(11) Uani 0.888(10) 1 d D U P A 1
F3 F 0.9441(3) 0.2688(2) 0.15890(18) 0.0683(12) Uani 0.888(10) 1 d D U P A 1
N2A N 0.5172(3) 0.23205(10) 0.47210(12) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.4412(3) 0.33212(11) 0.32359(12) 0.0323(7) Uani 1 1 d . . . . .
N3 N 0.1340(3) 0.19603(11) 0.49726(12) 0.0323(7) Uani 1 1 d . . . . .
N1 N 0.0426(3) 0.27347(11) 0.47073(12) 0.0308(6) Uani 1 1 d . . . . .
N4A N 0.4366(3) 0.31092(11) 0.49646(12) 0.0319(7) Uani 1 1 d . . . . .
N1A N 0.0732(3) 0.17419(11) 0.33044(12) 0.0328(7) Uani 1 1 d . . . . .
N4 N 0.4784(3) 0.24566(11) 0.30274(13) 0.0373(7) Uani 1 1 d . . . . .
N3A N 0.0326(3) 0.26006(11) 0.30677(13) 0.0362(7) Uani 1 1 d . . . . .
F1 F 0.7442(3) 0.2709(2) 0.18400(13) 0.0757(16) Uani 0.888(10) 1 d D U P A 1
C24 C 0.2687(3) 0.38053(12) 0.36803(13) 0.0269(7) Uani 1 1 d . . . . .
C18A C 0.3343(3) 0.07568(13) 0.37428(14) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.1435(3) 0.23966(12) 0.45927(14) 0.0283(7) Uani 1 1 d . . . . .
C19A C 0.4492(3) 0.09156(13) 0.40421(14) 0.0298(7) Uani 1 1 d . . . . .
C23A C 0.5333(3) 0.17624(12) 0.44899(14) 0.0289(7) Uani 1 1 d . . . . .
C19 C 0.1957(3) 0.43100(12) 0.37272(14) 0.0275(7) Uani 1 1 d . . . . .
C13A C 0.2615(3) 0.12572(12) 0.37043(14) 0.0274(7) Uani 1 1 d . . . . .
C13 C 0.1076(3) 0.35639(12) 0.41602(13) 0.0268(7) Uani 1 1 d . . . . .
C23 C 0.3742(3) 0.38316(13) 0.33665(14) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.4007(3) 0.27791(13) 0.33307(14) 0.0306(8) Uani 1 1 d . . . . .
C15 C -0.0885(3) 0.35789(13) 0.45933(14) 0.0328(8) Uani 1 1 d . . . . .
H15 H -0.151096 0.338441 0.478624 0.039 Uiso 1 1 calc R U . . .
C24A C 0.4369(3) 0.14947(13) 0.41772(14) 0.0288(7) Uani 1 1 d . . . . .
C14A C 0.1453(3) 0.12345(13) 0.34102(15) 0.0324(8) Uani 1 1 d . . . . .
C18 C 0.0896(3) 0.41446(13) 0.40304(14) 0.0296(7) Uani 1 1 d . . . . .
C20A C 0.5597(3) 0.06149(13) 0.41882(14) 0.0326(8) Uani 1 1 d . . . . .
H20A H 0.566036 0.022366 0.409453 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0181(3) 0.44377(13) 0.41733(15) 0.0331(8) Uani 1 1 d . . . . .
H17 H -0.027599 0.483019 0.408665 0.040 Uiso 1 1 calc R U . . .
C1A C 0.1213(3) 0.22812(13) 0.33513(14) 0.0293(7) Uani 1 1 d . . . . .
C16 C -0.1097(3) 0.41529(13) 0.44394(14) 0.0306(8) Uani 1 1 d . . . . .
C20 C 0.2324(3) 0.48252(13) 0.34932(14) 0.0316(8) Uani 1 1 d . . . . .
H20 H 0.183121 0.515724 0.353383 0.038 Uiso 1 1 calc R U . . .
C17A C 0.2928(3) 0.02439(13) 0.34987(14) 0.0319(8) Uani 1 1 d . . . . .
H17A H 0.344008 -0.008580 0.352932 0.038 Uiso 1 1 calc R U . . .
C2A C 0.4173(3) 0.26751(13) 0.45899(14) 0.0285(7) Uani 1 1 d . . . . .
C22A C 0.6432(3) 0.14642(13) 0.46212(15) 0.0336(8) Uani 1 1 d . . . . .
H22A H 0.710483 0.165404 0.482158 0.040 Uiso 1 1 calc R U . . .
C21A C 0.6589(3) 0.08879(13) 0.44678(15) 0.0320(8) Uani 1 1 d . . . . .
C14 C 0.0189(3) 0.32887(13) 0.44757(14) 0.0297(8) Uani 1 1 d . . . . .
C16A C 0.1768(3) 0.02216(13) 0.32134(14) 0.0331(8) Uani 1 1 d . . . . .
C21 C 0.3406(3) 0.48493(13) 0.32024(15) 0.0343(8) Uani 1 1 d . . . . .
C15A C 0.1052(3) 0.07236(14) 0.31697(15) 0.0344(8) Uani 1 1 d . . . . .
H15A H 0.025919 0.071202 0.296674 0.041 Uiso 1 1 calc R U . . .
C4A C 0.5946(3) 0.25377(14) 0.51605(15) 0.0357(8) Uani 1 1 d . . . . .
H4A H 0.669198 0.237063 0.532277 0.043 Uiso 1 1 calc R U . . .
C6A C 0.5429(3) 0.30294(14) 0.53089(15) 0.0367(8) Uani 1 1 d . . . . .
H6A H 0.574144 0.327824 0.559976 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4094(3) 0.43465(13) 0.31400(15) 0.0344(8) Uani 1 1 d . . . . .
H22 H 0.482958 0.435998 0.293433 0.041 Uiso 1 1 calc R U . . .
C25A C 0.1254(3) -0.03195(14) 0.29125(16) 0.0396(9) Uani 1 1 d . . . . .
C5A C -0.0674(4) 0.22812(16) 0.28737(17) 0.0462(10) Uani 1 1 d . . . . .
H5A H -0.140648 0.241795 0.267202 0.055 Uiso 1 1 calc R U . . .
C3A C -0.0438(3) 0.17453(15) 0.30176(17) 0.0433(9) Uani 1 1 d . . . . .
H3A H -0.096549 0.142656 0.293976 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5431(4) 0.33203(16) 0.29019(17) 0.0451(10) Uani 1 1 d . . . . .
H4 H 0.588629 0.364306 0.278763 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3848(4) 0.54098(14) 0.29451(16) 0.0402(9) Uani 1 1 d D U . . .
C25 C -0.2347(3) 0.44286(14) 0.45771(16) 0.0377(9) Uani 1 1 d . . . . .
C6 C 0.5651(4) 0.27785(16) 0.27710(17) 0.0455(10) Uani 1 1 d . . . . .
H6 H 0.628805 0.264279 0.254297 0.055 Uiso 1 1 calc R U . . .
C29A C 0.7828(3) 0.05883(14) 0.46242(16) 0.0375(9) Uani 1 1 d . . . . .
C5 C 0.0340(4) 0.20303(14) 0.53037(16) 0.0410(9) Uani 1 1 d . . . . .
H5 H 0.010332 0.178219 0.559499 0.049 Uiso 1 1 calc R U . . .
C3 C -0.0239(4) 0.25114(14) 0.51409(16) 0.0415(9) Uani 1 1 d . . . . .
H3 H -0.096398 0.266978 0.529257 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2200(4) 0.14831(15) 0.50632(16) 0.0422(9) Uani 1 1 d . . . . .
H7A H 0.204240 0.120138 0.476296 0.063 Uiso 1 1 calc R U . . .
H7B H 0.207003 0.130786 0.543010 0.063 Uiso 1 1 calc R U . . .
H7C H 0.306508 0.161943 0.505743 0.063 Uiso 1 1 calc R U . . .
C8A C 0.3563(4) 0.36020(14) 0.50398(16) 0.0410(9) Uani 1 1 d . . . . .
H8AA H 0.363634 0.386514 0.472309 0.061 Uiso 1 1 calc R U . . .
H8AB H 0.382128 0.379476 0.539402 0.061 Uiso 1 1 calc R U . . .
H8AC H 0.269068 0.347686 0.505276 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4708(4) 0.18466(14) 0.29228(18) 0.0527(11) Uani 1 1 d . . . . .
H8A H 0.529944 0.164803 0.318564 0.079 Uiso 1 1 calc R U . . .
H8B H 0.491819 0.176761 0.253376 0.079 Uiso 1 1 calc R U . . .
H8C H 0.385540 0.171414 0.297855 0.079 Uiso 1 1 calc R U . . .
C7A C 0.0438(4) 0.31926(14) 0.28987(17) 0.0494(11) Uani 1 1 d . . . . .
H7AA H -0.002883 0.343375 0.314975 0.074 Uiso 1 1 calc R U . . .
H7AB H 0.009533 0.323877 0.250893 0.074 Uiso 1 1 calc R U . . .
H7AC H 0.132262 0.330386 0.292352 0.074 Uiso 1 1 calc R U . . .
C28 C -0.2529(4) 0.43849(17) 0.52081(17) 0.0517(11) Uani 1 1 d . . . . .
H28A H -0.249886 0.398470 0.532281 0.078 Uiso 1 1 calc R U . . .
H28B H -0.334416 0.454643 0.528934 0.078 Uiso 1 1 calc R U . . .
H28C H -0.186225 0.459556 0.541789 0.078 Uiso 1 1 calc R U . . .
C27 C -0.3413(4) 0.41194(17) 0.42515(19) 0.0521(11) Uani 1 1 d . . . . .
H27A H -0.329026 0.414148 0.384581 0.078 Uiso 1 1 calc R U . . .
H27B H -0.421178 0.429772 0.433060 0.078 Uiso 1 1 calc R U . . .
H27C H -0.342120 0.371996 0.436875 0.078 Uiso 1 1 calc R U . . .
C26 C -0.2397(4) 0.50565(15) 0.4408(2) 0.0558(12) Uani 1 1 d . . . . .
H26A H -0.174451 0.526627 0.462830 0.084 Uiso 1 1 calc R U . . .
H26B H -0.321985 0.521331 0.448186 0.084 Uiso 1 1 calc R U . . .
H26C H -0.225660 0.509200 0.400450 0.084 Uiso 1 1 calc R U . . .
C28A C 0.2182(4) -0.08103(17) 0.2982(2) 0.0652(13) Uani 1 1 d . . . . .
H28D H 0.297193 -0.070323 0.282136 0.098 Uiso 1 1 calc R U . . .
H28E H 0.183517 -0.114668 0.278609 0.098 Uiso 1 1 calc R U . . .
H28F H 0.233639 -0.089638 0.338491 0.098 Uiso 1 1 calc R U . . .
C32A C 0.8878(4) 0.08847(19) 0.4320(2) 0.0616(12) Uani 1 1 d . . . . .
H32A H 0.868909 0.086827 0.391097 0.092 Uiso 1 1 calc R U . . .
H32B H 0.967543 0.069227 0.441435 0.092 Uiso 1 1 calc R U . . .
H32C H 0.893758 0.128264 0.444095 0.092 Uiso 1 1 calc R U . . .
C30A C 0.7814(4) -0.00301(16) 0.4450(2) 0.0607(12) Uani 1 1 d . . . . .
H30A H 0.714306 -0.022869 0.463470 0.091 Uiso 1 1 calc R U . . .
H30B H 0.862121 -0.020477 0.456412 0.091 Uiso 1 1 calc R U . . .
H30C H 0.766658 -0.005763 0.403941 0.091 Uiso 1 1 calc R U . . .
C31A C 0.8119(4) 0.06232(18) 0.52626(18) 0.0597(12) Uani 1 1 d . . . . .
H31A H 0.816281 0.102281 0.537884 0.090 Uiso 1 1 calc R U . . .
H31B H 0.892451 0.043820 0.535966 0.090 Uiso 1 1 calc R U . . .
H31C H 0.745703 0.043083 0.545833 0.090 Uiso 1 1 calc R U . . .
C26A C 0.1020(5) -0.01990(19) 0.22870(19) 0.0700(14) Uani 1 1 d . . . . .
H26D H 0.042787 0.011724 0.223485 0.105 Uiso 1 1 calc R U . . .
H26E H 0.066887 -0.053838 0.209735 0.105 Uiso 1 1 calc R U . . .
H26F H 0.181174 -0.009815 0.212442 0.105 Uiso 1 1 calc R U . . .
C27A C 0.0047(4) -0.04960(18) 0.3167(2) 0.0664(14) Uani 1 1 d . . . . .
H27D H 0.021572 -0.058857 0.356673 0.100 Uiso 1 1 calc R U . . .
H27E H -0.029849 -0.083057 0.296642 0.100 Uiso 1 1 calc R U . . .
H27F H -0.055779 -0.018317 0.313097 0.100 Uiso 1 1 calc R U . . .
B1 B 0.8216(5) 0.2641(3) 0.1400(2) 0.0473(15) Uani 0.888(10) 1 d D U P A 1
C32 C 0.5131(6) 0.5358(3) 0.2687(4) 0.060(2) Uani 0.632(6) 1 d D U P B 1
H32D H 0.575554 0.522530 0.297596 0.089 Uiso 0.632(6) 1 calc R U P B 1
H32E H 0.538238 0.573057 0.254655 0.089 Uiso 0.632(6) 1 calc R U P B 1
H32F H 0.507142 0.508613 0.237345 0.089 Uiso 0.632(6) 1 calc R U P B 1
C31 C 0.4018(9) 0.5858(3) 0.3414(3) 0.071(2) Uani 0.632(6) 1 d D U P B 1
H31D H 0.319790 0.596242 0.354636 0.106 Uiso 0.632(6) 1 calc R U P B 1
H31E H 0.442120 0.619657 0.326542 0.106 Uiso 0.632(6) 1 calc R U P B 1
H31F H 0.454403 0.570247 0.372925 0.106 Uiso 0.632(6) 1 calc R U P B 1
C30 C 0.2890(7) 0.5594(3) 0.2486(4) 0.072(2) Uani 0.632(6) 1 d D U P B 1
H30D H 0.294856 0.534698 0.215563 0.108 Uiso 0.632(6) 1 calc R U P B 1
H30E H 0.305333 0.598812 0.237915 0.108 Uiso 0.632(6) 1 calc R U P B 1
H30F H 0.204826 0.556530 0.262599 0.108 Uiso 0.632(6) 1 calc R U P B 1
C10 C 0.3861(16) 0.5346(5) 0.2313(5) 0.072(4) Uani 0.368(6) 1 d D U P B 2
H10A H 0.433296 0.500418 0.222239 0.108 Uiso 0.368(6) 1 calc R U P B 2
H10B H 0.425935 0.568031 0.215336 0.108 Uiso 0.368(6) 1 calc R U P B 2
H10C H 0.299957 0.531292 0.215104 0.108 Uiso 0.368(6) 1 calc R U P B 2
C11 C 0.5118(11) 0.5559(5) 0.3197(7) 0.069(4) Uani 0.368(6) 1 d D U P B 2
H11A H 0.508345 0.559873 0.360681 0.104 Uiso 0.368(6) 1 calc R U P B 2
H11B H 0.539236 0.591816 0.303563 0.104 Uiso 0.368(6) 1 calc R U P B 2
H11C H 0.571073 0.525698 0.311279 0.104 Uiso 0.368(6) 1 calc R U P B 2
C12 C 0.2907(12) 0.5910(4) 0.3062(6) 0.063(3) Uani 0.368(6) 1 d D U P B 2
H12A H 0.209409 0.583275 0.286438 0.095 Uiso 0.368(6) 1 calc R U P B 2
H12B H 0.324256 0.626899 0.292400 0.095 Uiso 0.368(6) 1 calc R U P B 2
H12C H 0.280285 0.593912 0.346837 0.095 Uiso 0.368(6) 1 calc R U P B 2
B1A B 0.810(3) 0.2358(17) 0.1435(13) 0.066(4) Uani 0.112(10) 1 d D U P A 2
F1A F 0.728(2) 0.228(2) 0.1844(10) 0.081(7) Uani 0.112(10) 1 d D U P A 2
F3A F 0.930(3) 0.2443(17) 0.1658(16) 0.072(6) Uani 0.112(10) 1 d D U P A 2
F4A F 0.798(4) 0.1919(15) 0.1046(15) 0.057(7) Uani 0.112(10) 1 d D U P A 2
F2A F 0.783(3) 0.2865(15) 0.1136(14) 0.060(6) Uani 0.112(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N10 2.002(2) . ?
Cr1 N10A 2.004(2) . ?
Cr1 C1 2.127(3) . ?
Cr1 C2 2.159(3) . ?
Cr1 C1A 2.160(3) . ?
Cr1 C2A 2.141(3) . ?
F2 B1 1.412(6) . ?
N10 C24 1.389(4) . ?
N10 C13 1.385(4) . ?
N10A C13A 1.387(4) . ?
N10A C24A 1.389(4) . ?
F4 B1 1.399(7) . ?
F3 B1 1.364(6) . ?
N2A C23A 1.437(4) . ?
N2A C2A 1.376(4) . ?
N2A C4A 1.390(4) . ?
N2 C23 1.441(4) . ?
N2 C2 1.369(4) . ?
N2 C4 1.385(4) . ?
N3 C1 1.373(4) . ?
N3 C5 1.373(4) . ?
N3 C7 1.459(4) . ?
N1 C1 1.380(4) . ?
N1 C14 1.431(4) . ?
N1 C3 1.387(4) . ?
N4A C2A 1.362(4) . ?
N4A C6A 1.373(4) . ?
N4A C8A 1.460(4) . ?
N1A C14A 1.435(4) . ?
N1A C1A 1.371(4) . ?
N1A C3A 1.389(4) . ?
N4 C2 1.362(4) . ?
N4 C6 1.367(5) . ?
N4 C8 1.458(4) . ?
N3A C1A 1.357(4) . ?
N3A C5A 1.364(5) . ?
N3A C7A 1.456(4) . ?
F1 B1 1.380(6) . ?
C24 C19 1.429(4) . ?
C24 C23 1.389(4) . ?
C18A C19A 1.432(5) . ?
C18A C13A 1.411(4) . ?
C18A C17A 1.399(4) . ?
C19A C24A 1.407(4) . ?
C19A C20A 1.403(5) . ?
C23A C24A 1.385(5) . ?
C23A C22A 1.389(4) . ?
C19 C18 1.433(5) . ?
C19 C20 1.399(4) . ?
C13A C14A 1.390(5) . ?
C13 C18 1.411(4) . ?
C13 C14 1.400(4) . ?
C23 C22 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(4) . ?
C15 C14 1.379(4) . ?
C14A C15A 1.388(4) . ?
C18 C17 1.401(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.370(5) . ?
C16 C25 1.539(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.378(5) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.416(4) . ?
C21A C29A 1.527(5) . ?
C16A C15A 1.408(5) . ?
C16A C25A 1.544(4) . ?
C21 C22 1.405(5) . ?
C21 C29 1.539(4) . ?
C15A H15A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C6A 1.338(5) . ?
C6A H6A 0.9500 . ?
C22 H22 0.9500 . ?
C25A C28A 1.526(5) . ?
C25A C26A 1.517(6) . ?
C25A C27A 1.514(6) . ?
C5A H5A 0.9500 . ?
C5A C3A 1.326(5) . ?
C3A H3A 0.9500 . ?
C4 H4 0.9500 . ?
C4 C6 1.336(5) . ?
C29 C32 1.540(7) . ?
C29 C31 1.536(7) . ?
C29 C30 1.514(8) . ?
C29 C10 1.508(12) . ?
C29 C11 1.492(11) . ?
C29 C12 1.584(10) . ?
C25 C28 1.524(5) . ?
C25 C27 1.523(5) . ?
C25 C26 1.531(5) . ?
C6 H6 0.9500 . ?
C29A C32A 1.536(5) . ?
C29A C30A 1.512(5) . ?
C29A C31A 1.530(5) . ?
C5 H5 0.9500 . ?
C5 C3 1.336(5) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 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 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1A F1A 1.362(19) . ?
B1A F3A 1.371(19) . ?
B1A F4A 1.39(2) . ?
B1A F2A 1.41(2) . ?

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 Cr1 N10A 178.85(11) . . ?
N10 Cr1 C1 86.90(11) . . ?
N10 Cr1 C2 86.71(11) . . ?
N10 Cr1 C1A 92.90(11) . . ?
N10 Cr1 C2A 93.39(11) . . ?
N10A Cr1 C1 92.01(11) . . ?
N10A Cr1 C2 94.40(11) . . ?
N10A Cr1 C1A 86.67(11) . . ?
N10A Cr1 C2A 86.96(11) . . ?
C1 Cr1 C2 173.00(12) . . ?
C1 Cr1 C1A 87.04(13) . . ?
C1 Cr1 C2A 89.37(12) . . ?
C2 Cr1 C1A 96.13(13) . . ?
C2A Cr1 C2 88.16(13) . . ?
C2A Cr1 C1A 172.57(12) . . ?
C24 N10 Cr1 128.0(2) . . ?
C13 N10 Cr1 127.2(2) . . ?
C13 N10 C24 104.6(2) . . ?
C13A N10A Cr1 127.8(2) . . ?
C13A N10A C24A 104.8(2) . . ?
C24A N10A Cr1 127.0(2) . . ?
C2A N2A C23A 125.2(3) . . ?
C2A N2A C4A 111.5(3) . . ?
C4A N2A C23A 122.8(3) . . ?
C2 N2 C23 125.1(3) . . ?
C2 N2 C4 111.1(3) . . ?
C4 N2 C23 122.8(3) . . ?
C1 N3 C5 112.0(3) . . ?
C1 N3 C7 127.0(3) . . ?
C5 N3 C7 120.9(3) . . ?
C1 N1 C14 124.9(3) . . ?
C1 N1 C3 111.6(3) . . ?
C3 N1 C14 122.9(3) . . ?
C2A N4A C6A 112.0(3) . . ?
C2A N4A C8A 127.4(3) . . ?
C6A N4A C8A 120.6(3) . . ?
C1A N1A C14A 124.1(3) . . ?
C1A N1A C3A 110.9(3) . . ?
C3A N1A C14A 123.4(3) . . ?
C2 N4 C6 112.2(3) . . ?
C2 N4 C8 127.5(3) . . ?
C6 N4 C8 120.2(3) . . ?
C1A N3A C5A 111.9(3) . . ?
C1A N3A C7A 126.9(3) . . ?
C5A N3A C7A 120.6(3) . . ?
N10 C24 C19 111.7(3) . . ?
C23 C24 N10 130.2(3) . . ?
C23 C24 C19 118.0(3) . . ?
C13A C18A C19A 105.6(3) . . ?
C17A C18A C19A 132.2(3) . . ?
C17A C18A C13A 122.1(3) . . ?
N3 C1 Cr1 131.1(2) . . ?
N3 C1 N1 102.3(3) . . ?
N1 C1 Cr1 126.5(2) . . ?
C24A C19A C18A 106.0(3) . . ?
C20A C19A C18A 132.6(3) . . ?
C20A C19A C24A 121.4(3) . . ?
C24A C23A N2A 121.2(3) . . ?
C24A C23A C22A 118.9(3) . . ?
C22A C23A N2A 119.7(3) . . ?
C24 C19 C18 105.4(3) . . ?
C20 C19 C24 121.5(3) . . ?
C20 C19 C18 133.1(3) . . ?
N10A C13A C18A 111.9(3) . . ?
N10A C13A C14A 129.8(3) . . ?
C14A C13A C18A 118.3(3) . . ?
N10 C13 C18 112.6(3) . . ?
N10 C13 C14 129.0(3) . . ?
C14 C13 C18 118.4(3) . . ?
C24 C23 N2 120.5(3) . . ?
C22 C23 N2 119.7(3) . . ?
C22 C23 C24 119.6(3) . . ?
N2 C2 Cr1 125.7(2) . . ?
N4 C2 Cr1 130.3(2) . . ?
N4 C2 N2 102.9(3) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 122.9(3) . . ?
N10A C24A C19A 111.7(3) . . ?
C23A C24A N10A 129.3(3) . . ?
C23A C24A C19A 119.0(3) . . ?
C13A C14A N1A 120.7(3) . . ?
C15A C14A N1A 119.9(3) . . ?
C15A C14A C13A 119.1(3) . . ?
C13 C18 C19 105.7(3) . . ?
C17 C18 C19 132.4(3) . . ?
C17 C18 C13 121.8(3) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A C19A 119.9(3) . . ?
C21A C20A H20A 120.1 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
N1A C1A Cr1 124.6(2) . . ?
N3A C1A Cr1 130.0(2) . . ?
N3A C1A N1A 103.0(3) . . ?
C15 C16 C25 118.4(3) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C25 123.0(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C18A C17A H17A 120.3 . . ?
C16A C17A C18A 119.4(3) . . ?
C16A C17A H17A 120.3 . . ?
N2A C2A Cr1 126.2(2) . . ?
N4A C2A Cr1 131.0(2) . . ?
N4A C2A N2A 102.8(3) . . ?
C23A C22A H22A 118.7 . . ?
C23A C22A C21A 122.5(3) . . ?
C21A C22A H22A 118.7 . . ?
C20A C21A C22A 118.1(3) . . ?
C20A C21A C29A 122.3(3) . . ?
C22A C21A C29A 119.6(3) . . ?
C13 C14 N1 121.1(3) . . ?
C15 C14 N1 120.2(3) . . ?
C15 C14 C13 118.5(3) . . ?
C17A C16A C15A 118.3(3) . . ?
C17A C16A C25A 122.9(3) . . ?
C15A C16A C25A 118.7(3) . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C29 121.2(3) . . ?
C22 C21 C29 120.3(3) . . ?
C14A C15A C16A 122.8(3) . . ?
C14A C15A H15A 118.6 . . ?
C16A C15A H15A 118.6 . . ?
N2A C4A H4A 126.9 . . ?
C6A C4A N2A 106.1(3) . . ?
C6A C4A H4A 126.9 . . ?
N4A C6A H6A 126.2 . . ?
C4A C6A N4A 107.6(3) . . ?
C4A C6A H6A 126.2 . . ?
C23 C22 C21 122.6(3) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C28A C25A C16A 111.2(3) . . ?
C26A C25A C16A 109.4(3) . . ?
C26A C25A C28A 108.5(4) . . ?
C27A C25A C16A 109.3(3) . . ?
C27A C25A C28A 108.3(3) . . ?
C27A C25A C26A 110.2(4) . . ?
N3A C5A H5A 126.2 . . ?
C3A C5A N3A 107.7(3) . . ?
C3A C5A H5A 126.2 . . ?
N1A C3A H3A 126.8 . . ?
C5A C3A N1A 106.5(3) . . ?
C5A C3A H3A 126.8 . . ?
N2 C4 H4 126.6 . . ?
C6 C4 N2 106.8(3) . . ?
C6 C4 H4 126.6 . . ?
C21 C29 C32 113.1(3) . . ?
C21 C29 C12 110.8(5) . . ?
C31 C29 C21 109.1(4) . . ?
C31 C29 C32 105.8(5) . . ?
C30 C29 C21 108.6(4) . . ?
C30 C29 C32 108.5(5) . . ?
C30 C29 C31 111.7(5) . . ?
C10 C29 C21 109.3(5) . . ?
C10 C29 C12 106.9(8) . . ?
C11 C29 C21 109.6(5) . . ?
C11 C29 C10 111.1(9) . . ?
C11 C29 C12 109.2(8) . . ?
C28 C25 C16 110.0(3) . . ?
C28 C25 C26 108.6(3) . . ?
C27 C25 C16 109.0(3) . . ?
C27 C25 C28 109.3(3) . . ?
C27 C25 C26 108.3(3) . . ?
C26 C25 C16 111.6(3) . . ?
N4 C6 H6 126.5 . . ?
C4 C6 N4 107.0(3) . . ?
C4 C6 H6 126.5 . . ?
C21A C29A C32A 108.9(3) . . ?
C21A C29A C31A 109.8(3) . . ?
C30A C29A C21A 112.5(3) . . ?
C30A C29A C32A 107.8(3) . . ?
C30A C29A C31A 108.7(3) . . ?
C31A C29A C32A 109.2(3) . . ?
N3 C5 H5 126.3 . . ?
C3 C5 N3 107.4(3) . . ?
C3 C5 H5 126.3 . . ?
N1 C3 H3 126.7 . . ?
C5 C3 N1 106.6(3) . . ?
C5 C3 H3 126.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4A C8A H8AA 109.5 . . ?
N4A C8A H8AB 109.5 . . ?
N4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3A C7A H7AA 109.5 . . ?
N3A C7A H7AB 109.5 . . ?
N3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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 . . ?
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 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
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 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 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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 . . ?
F4 B1 F2 107.8(4) . . ?
F3 B1 F2 108.5(5) . . ?
F3 B1 F4 110.8(5) . . ?
F3 B1 F1 110.4(4) . . ?
F1 B1 F2 109.1(4) . . ?
F1 B1 F4 110.1(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 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 C10 H10A 109.5 . . ?
C29 C10 H10B 109.5 . . ?
C29 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C29 C11 H11A 109.5 . . ?
C29 C11 H11B 109.5 . . ?
C29 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C12 H12A 109.5 . . ?
C29 C12 H12B 109.5 . . ?
C29 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1A B1A F3A 112(2) . . ?
F1A B1A F4A 110(2) . . ?
F1A B1A F2A 110(2) . . ?
F3A B1A F4A 114(3) . . ?
F3A B1A F2A 103(2) . . ?
F4A B1A F2A 107(2) . . ?

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
Cr1 N10 C24 C19 174.3(2) . . . . ?
Cr1 N10 C24 C23 -2.0(5) . . . . ?
Cr1 N10 C13 C18 -173.1(2) . . . . ?
Cr1 N10 C13 C14 7.0(5) . . . . ?
Cr1 N10A C13A C18A 172.2(2) . . . . ?
Cr1 N10A C13A C14A -5.2(5) . . . . ?
Cr1 N10A C24A C19A -171.3(2) . . . . ?
Cr1 N10A C24A C23A 8.8(5) . . . . ?
N10 C24 C19 C18 -1.3(4) . . . . ?
N10 C24 C19 C20 179.6(3) . . . . ?
N10 C24 C23 N2 5.1(5) . . . . ?
N10 C24 C23 C22 180.0(3) . . . . ?
N10 C13 C18 C19 -1.9(4) . . . . ?
N10 C13 C18 C17 175.5(3) . . . . ?
N10 C13 C14 N1 11.2(5) . . . . ?
N10 C13 C14 C15 -173.2(3) . . . . ?
N10A C13A C14A N1A 4.1(6) . . . . ?
N10A C13A C14A C15A 177.7(3) . . . . ?
N2A C23A C24A N10A 10.6(5) . . . . ?
N2A C23A C24A C19A -169.2(3) . . . . ?
N2A C23A C22A C21A 171.8(3) . . . . ?
N2A C4A C6A N4A -0.2(4) . . . . ?
N2 C23 C22 C21 173.4(3) . . . . ?
N2 C4 C6 N4 -0.6(5) . . . . ?
N3 C5 C3 N1 -0.2(4) . . . . ?
N1A C14A C15A C16A 174.1(3) . . . . ?
N3A C5A C3A N1A -0.1(4) . . . . ?
C24 N10 C13 C18 1.1(4) . . . . ?
C24 N10 C13 C14 -178.8(3) . . . . ?
C24 C19 C18 C13 1.9(3) . . . . ?
C24 C19 C18 C17 -175.1(4) . . . . ?
C24 C19 C20 C21 0.9(5) . . . . ?
C24 C23 C22 C21 -1.6(5) . . . . ?
C18A C19A C24A N10A -2.3(4) . . . . ?
C18A C19A C24A C23A 177.6(3) . . . . ?
C18A C19A C20A C21A 177.9(3) . . . . ?
C18A C13A C14A N1A -173.2(3) . . . . ?
C18A C13A C14A C15A 0.3(5) . . . . ?
C18A C17A C16A C15A 1.2(5) . . . . ?
C18A C17A C16A C25A 177.7(3) . . . . ?
C1 N3 C5 C3 0.5(4) . . . . ?
C1 N1 C14 C13 -8.1(5) . . . . ?
C1 N1 C14 C15 176.4(3) . . . . ?
C1 N1 C3 C5 -0.1(4) . . . . ?
C19A C18A C13A N10A -0.4(4) . . . . ?
C19A C18A C13A C14A 177.4(3) . . . . ?
C19A C18A C17A C16A -177.6(3) . . . . ?
C19A C20A C21A C22A 2.8(5) . . . . ?
C19A C20A C21A C29A -178.3(3) . . . . ?
C23A N2A C2A Cr1 -7.0(5) . . . . ?
C23A N2A C2A N4A 172.3(3) . . . . ?
C23A N2A C4A C6A -172.5(3) . . . . ?
C23A C22A C21A C20A -1.4(5) . . . . ?
C23A C22A C21A C29A 179.7(3) . . . . ?
C19 C24 C23 N2 -171.0(3) . . . . ?
C19 C24 C23 C22 3.8(5) . . . . ?
C19 C18 C17 C16 175.6(3) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C19 C20 C21 C29 -179.3(3) . . . . ?
C13A N10A C24A C19A 2.0(4) . . . . ?
C13A N10A C24A C23A -177.8(3) . . . . ?
C13A C18A C19A C24A 1.6(4) . . . . ?
C13A C18A C19A C20A -176.8(4) . . . . ?
C13A C18A C17A C16A -0.4(5) . . . . ?
C13A C14A C15A C16A 0.5(5) . . . . ?
C13 N10 C24 C19 0.2(4) . . . . ?
C13 N10 C24 C23 -176.1(3) . . . . ?
C13 C18 C17 C16 -1.0(5) . . . . ?
C23 N2 C2 Cr1 -24.3(5) . . . . ?
C23 N2 C2 N4 166.6(3) . . . . ?
C23 N2 C4 C6 -167.2(3) . . . . ?
C23 C24 C19 C18 175.5(3) . . . . ?
C23 C24 C19 C20 -3.6(5) . . . . ?
C2 N2 C23 C24 9.4(5) . . . . ?
C2 N2 C23 C22 -165.5(3) . . . . ?
C2 N2 C4 C6 1.7(4) . . . . ?
C2 N4 C6 C4 -0.7(5) . . . . ?
C15 C16 C25 C28 56.7(4) . . . . ?
C15 C16 C25 C27 -63.1(4) . . . . ?
C15 C16 C25 C26 177.3(3) . . . . ?
C24A N10A C13A C18A -1.0(4) . . . . ?
C24A N10A C13A C14A -178.5(3) . . . . ?
C24A C19A C20A C21A -0.3(5) . . . . ?
C24A C23A C22A C21A -2.7(5) . . . . ?
C14A N1A C1A Cr1 -32.6(4) . . . . ?
C14A N1A C1A N3A 163.6(3) . . . . ?
C14A N1A C3A C5A -164.4(3) . . . . ?
C18 C19 C20 C21 -177.9(3) . . . . ?
C18 C13 C14 N1 -168.7(3) . . . . ?
C18 C13 C14 C15 6.9(5) . . . . ?
C18 C17 C16 C15 4.0(5) . . . . ?
C18 C17 C16 C25 -175.8(3) . . . . ?
C20A C19A C24A N10A 176.3(3) . . . . ?
C20A C19A C24A C23A -3.8(5) . . . . ?
C20A C21A C29A C32A 118.1(4) . . . . ?
C20A C21A C29A C30A -1.3(5) . . . . ?
C20A C21A C29A C31A -122.5(4) . . . . ?
C17 C16 C25 C28 -123.5(4) . . . . ?
C17 C16 C25 C27 116.7(4) . . . . ?
C17 C16 C25 C26 -2.9(5) . . . . ?
C1A N1A C14A C13A 16.4(5) . . . . ?
C1A N1A C14A C15A -157.0(3) . . . . ?
C1A N1A C3A C5A 1.5(4) . . . . ?
C1A N3A C5A C3A -1.4(5) . . . . ?
C16 C15 C14 N1 171.6(3) . . . . ?
C16 C15 C14 C13 -4.0(5) . . . . ?
C20 C19 C18 C13 -179.2(4) . . . . ?
C20 C19 C18 C17 3.8(7) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C20 C21 C29 C32 174.8(5) . . . . ?
C20 C21 C29 C31 57.4(6) . . . . ?
C20 C21 C29 C30 -64.7(6) . . . . ?
C20 C21 C29 C10 -117.9(8) . . . . ?
C20 C21 C29 C11 120.2(8) . . . . ?
C20 C21 C29 C12 -0.4(8) . . . . ?
C17A C18A C19A C24A 179.1(4) . . . . ?
C17A C18A C19A C20A 0.7(7) . . . . ?
C17A C18A C13A N10A -178.2(3) . . . . ?
C17A C18A C13A C14A -0.4(5) . . . . ?
C17A C16A C15A C14A -1.3(5) . . . . ?
C17A C16A C25A C28A 0.7(5) . . . . ?
C17A C16A C25A C26A -119.1(4) . . . . ?
C17A C16A C25A C27A 120.2(4) . . . . ?
C2A N2A C23A C24A -10.8(5) . . . . ?
C2A N2A C23A C22A 174.8(3) . . . . ?
C2A N2A C4A C6A 0.3(4) . . . . ?
C2A N4A C6A C4A 0.0(4) . . . . ?
C22A C23A C24A N10A -174.9(3) . . . . ?
C22A C23A C24A C19A 5.2(5) . . . . ?
C22A C21A C29A C32A -63.1(4) . . . . ?
C22A C21A C29A C30A 177.6(3) . . . . ?
C22A C21A C29A C31A 56.4(4) . . . . ?
C14 N1 C1 Cr1 -11.3(5) . . . . ?
C14 N1 C1 N3 171.3(3) . . . . ?
C14 N1 C3 C5 -171.3(3) . . . . ?
C14 C13 C18 C19 178.0(3) . . . . ?
C14 C13 C18 C17 -4.6(5) . . . . ?
C14 C15 C16 C17 -1.6(5) . . . . ?
C14 C15 C16 C25 178.3(3) . . . . ?
C15A C16A C25A C28A 177.2(3) . . . . ?
C15A C16A C25A C26A 57.4(5) . . . . ?
C15A C16A C25A C27A -63.3(4) . . . . ?
C4A N2A C23A C24A 161.0(3) . . . . ?
C4A N2A C23A C22A -13.4(5) . . . . ?
C4A N2A C2A Cr1 -179.6(2) . . . . ?
C4A N2A C2A N4A -0.3(4) . . . . ?
C6A N4A C2A Cr1 179.4(2) . . . . ?
C6A N4A C2A N2A 0.2(4) . . . . ?
C22 C21 C29 C32 -6.0(6) . . . . ?
C22 C21 C29 C31 -123.4(5) . . . . ?
C22 C21 C29 C30 114.6(5) . . . . ?
C22 C21 C29 C10 61.4(8) . . . . ?
C22 C21 C29 C11 -60.6(8) . . . . ?
C22 C21 C29 C12 178.9(7) . . . . ?
C25A C16A C15A C14A -177.9(3) . . . . ?
C5A N3A C1A Cr1 -160.3(3) . . . . ?
C5A N3A C1A N1A 2.3(4) . . . . ?
C3A N1A C14A C13A -179.4(3) . . . . ?
C3A N1A C14A C15A 7.1(5) . . . . ?
C3A N1A C1A Cr1 161.5(3) . . . . ?
C3A N1A C1A N3A -2.3(4) . . . . ?
C4 N2 C23 C24 176.7(3) . . . . ?
C4 N2 C23 C22 1.9(5) . . . . ?
C4 N2 C2 Cr1 167.0(3) . . . . ?
C4 N2 C2 N4 -2.1(4) . . . . ?
C29 C21 C22 C23 179.5(3) . . . . ?
C6 N4 C2 Cr1 -166.7(3) . . . . ?
C6 N4 C2 N2 1.7(4) . . . . ?
C5 N3 C1 Cr1 -177.7(3) . . . . ?
C5 N3 C1 N1 -0.6(4) . . . . ?
C3 N1 C1 Cr1 177.7(2) . . . . ?
C3 N1 C1 N3 0.4(4) . . . . ?
C3 N1 C14 C13 161.8(3) . . . . ?
C3 N1 C14 C15 -13.7(5) . . . . ?
C7 N3 C1 Cr1 5.8(5) . . . . ?
C7 N3 C1 N1 -177.1(3) . . . . ?
C7 N3 C5 C3 177.3(3) . . . . ?
C8A N4A C2A Cr1 2.2(5) . . . . ?
C8A N4A C2A N2A -177.0(3) . . . . ?
C8A N4A C6A C4A 177.5(3) . . . . ?
C8 N4 C2 Cr1 18.6(5) . . . . ?
C8 N4 C2 N2 -173.1(3) . . . . ?
C8 N4 C6 C4 174.5(4) . . . . ?
C7A N3A C1A Cr1 28.7(5) . . . . ?
C7A N3A C1A N1A -168.7(3) . . . . ?
C7A N3A C5A C3A 170.2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 208 electrons were 
found in a volume of 1410Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.85[C3H6O1] per formula unit 
which account for 218 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.281 0.260 0.143 288.2 51.9 '1.7 C3H6O1'
2 0.281 0.240 0.643 288.2 51.9 '1.7 C3H6O1'
3 -0.281 0.760 0.357 288.2 51.8 '1.7 C3H6O1'
4 -0.281 0.740 0.857 288.2 51.8 '1.7 C3H6O1'
5 0.230 0.777 0.126 47.1 0.0 ?
6 0.230 0.723 0.626 47.1 0.0 ?
7 0.500 0.000 1.000 35.2 0.0 ?
8 0.500 0.500 0.500 35.2 0.0 ?
9 0.770 0.223 0.874 47.1 0.0 ?
10 0.770 0.277 0.374 47.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
