# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_12_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1894254'
loop_
_audit_author_name
_audit_author_address
LifengYang
;Zhejiang University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 F5 N4 Nb Ni O'
_chemical_formula_weight         623.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.2894 1.9494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   13.8526(6)
_cell_length_b                   13.8526(6)
_cell_length_c                   7.8862(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1513.32(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      5.62
_cell_measurement_theta_max      54.05

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.783
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9148
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.616
_diffrn_reflns_theta_max         53.000
_diffrn_reflns_theta_full        53.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             417
_reflns_number_gt                417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+1.1712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         417
_refine_ls_number_parameters     61
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Nb1 Nb 0.000000 0.000000 1.000000 0.0409(6) Uani 1 16 d S T P . .
Ni1 Ni 0.000000 0.000000 0.500000 0.0168(6) Uani 1 16 d S T P . .
F1 F 0.000000 0.000000 0.7552(5) 0.0263(17) Uani 0.5 8 d S T P A 1
O1 O 0.000000 0.000000 0.7552(5) 0.0263(17) Uani 0.5 8 d S T P A 2
F2 F 0.0971(2) -0.0971(2) 1.000000 0.0639(15) Uani 1 4 d S T P A .
N1 N 0.000000 0.1520(3) 0.500000 0.0245(11) Uani 1 4 d S T P A .
C1B C -0.0252(16) 0.2030(9) 0.3616(19) 0.023(3) Uani 0.34(3) 1 d . U P A 2
H1BA H -0.048187 0.168514 0.265584 0.027 Uiso 0.34(3) 1 d R U P A 2
C2B C -0.0256(16) 0.3022(10) 0.3600(19) 0.031(4) Uani 0.34(3) 1 d . U P A 2
H2BA H -0.048517 0.334840 0.261931 0.038 Uiso 0.34(3) 1 d R U P A 2
C3 C 0.000000 0.3542(4) 0.500000 0.0353(15) Uani 1 4 d S TU P . .
C4 C 0.000000 0.4564(6) 0.500000 0.0380(15) Uani 1 4 d S TU P A .
C1A C 0.056(3) 0.2013(18) 0.380(3) 0.015(6) Uani 0.16(3) 1 d . U P A 1
H1AA H 0.079834 0.166793 0.284294 0.018 Uiso 0.16(3) 1 d R U P A 1
C2A C 0.058(4) 0.300(2) 0.370(4) 0.025(7) Uani 0.16(3) 1 d . U P A 1
H2AA H 0.081820 0.332385 0.272280 0.030 Uiso 0.16(3) 1 d R U P A 1


_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
Nb1 F2 1.903(5) 18_557 ?
Nb1 F2 1.903(5) 2 ?
Nb1 F2 1.903(5) 17_557 ?
Nb1 F2 1.903(5) . ?
Nb1 F1 1.930(4) . ?
Nb1 O1 1.930(4) . ?
Nb1 F1 1.930(4) 17_557 ?
Ni1 F1 2.013(4) 17_556 ?
Ni1 F1 2.013(4) . ?
Ni1 O1 2.013(4) . ?
Ni1 N1 2.105(4) 18_556 ?
Ni1 N1 2.105(4) 2 ?
Ni1 N1 2.105(4) 17_556 ?
Ni1 N1 2.105(4) . ?
N1 C1B 1.346(13) . ?
N1 C1B 1.346(13) 7_556 ?
N1 C1B 1.346(13) 19_556 ?
N1 C1B 1.346(13) 21 ?
N1 C1A 1.40(3) . ?
N1 C1A 1.40(3) 19_556 ?
N1 C1A 1.40(3) 7_556 ?
N1 C1A 1.40(3) 21 ?
C1B C1B 0.70(4) 21 ?
C1B C2B 1.376(18) . ?
C1B C2B 1.55(2) 21 ?
C1B H1BA 0.9500 . ?
C2B C2B 0.71(5) 21 ?
C2B C3 1.365(14) . ?
C2B H2BA 0.9500 . ?
C3 C4 1.416(11) . ?
C3 C2A 1.51(4) . ?
C3 C2A 1.51(4) 21 ?
C3 C2A 1.51(4) 19_556 ?
C3 C2A 1.51(4) 7_556 ?
C4 C4 1.208(18) 17_566 ?
C1A C2A 1.37(4) . ?
C1A C1A 1.55(9) 21 ?
C1A C1A 1.90(5) 19_556 ?
C1A C2A 2.09(7) 21 ?
C1A H1AA 0.9500 . ?
C2A C2A 1.61(10) 21 ?
C2A C2A 2.05(6) 19_556 ?
C2A H2AA 0.9500 . ?

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
F2 Nb1 F2 180.0(3) 18_557 2 ?
F2 Nb1 F2 90.0 18_557 17_557 ?
F2 Nb1 F2 90.0 2 17_557 ?
F2 Nb1 F2 90.0 18_557 . ?
F2 Nb1 F2 90.0 2 . ?
F2 Nb1 F2 180.0 17_557 . ?
F2 Nb1 F1 90.000(1) 18_557 . ?
F2 Nb1 F1 90.000(1) 2 . ?
F2 Nb1 F1 90.0 17_557 . ?
F2 Nb1 F1 90.0 . . ?
F2 Nb1 O1 90.000(1) 18_557 . ?
F2 Nb1 O1 90.000(1) 2 . ?
F2 Nb1 O1 90.0 17_557 . ?
F2 Nb1 O1 90.0 . . ?
F2 Nb1 F1 90.000(1) 18_557 17_557 ?
F2 Nb1 F1 90.000(1) 2 17_557 ?
F2 Nb1 F1 90.0 17_557 17_557 ?
F2 Nb1 F1 90.0 . 17_557 ?
F1 Nb1 F1 180.0 . 17_557 ?
F1 Ni1 F1 180.0 17_556 . ?
F1 Ni1 N1 90.0 17_556 18_556 ?
F1 Ni1 N1 90.0 . 18_556 ?
F1 Ni1 N1 90.0 17_556 2 ?
F1 Ni1 N1 90.0 . 2 ?
O1 Ni1 N1 90.0 . 2 ?
N1 Ni1 N1 180.0 18_556 2 ?
F1 Ni1 N1 90.0 17_556 17_556 ?
F1 Ni1 N1 90.0 . 17_556 ?
O1 Ni1 N1 90.0 . 17_556 ?
N1 Ni1 N1 90.0 18_556 17_556 ?
N1 Ni1 N1 90.0 2 17_556 ?
F1 Ni1 N1 90.0 17_556 . ?
F1 Ni1 N1 90.0 . . ?
O1 Ni1 N1 90.0 . . ?
N1 Ni1 N1 90.0 18_556 . ?
N1 Ni1 N1 90.0 2 . ?
N1 Ni1 N1 180.0 17_556 . ?
Nb1 F1 Ni1 180.0 . . ?
Nb1 O1 Ni1 180.0 . . ?
C1A N1 C1A 85(3) . 19_556 ?
C1A N1 C1A 122(2) . 7_556 ?
C1A N1 C1A 67(3) 19_556 7_556 ?
C1A N1 C1A 67(3) . 21 ?
C1A N1 C1A 122(2) 19_556 21 ?
C1A N1 C1A 85(3) 7_556 21 ?
C1B N1 Ni1 121.7(6) . . ?
C1B N1 Ni1 121.7(6) 7_556 . ?
C1B N1 Ni1 121.7(6) 19_556 . ?
C1B N1 Ni1 121.7(6) 21 . ?
C1A N1 Ni1 119.1(11) . . ?
C1A N1 Ni1 119.1(11) 19_556 . ?
C1A N1 Ni1 119.1(11) 7_556 . ?
C1A N1 Ni1 119.1(11) 21 . ?
C1B C1B N1 75.0(10) 21 . ?
C1B C1B C2B 90.2(7) 21 . ?
N1 C1B C2B 122.2(11) . . ?
N1 C1B C2B 110.8(14) . 21 ?
C1B C1B H1BA 109.6 21 . ?
N1 C1B H1BA 118.0 . . ?
C2B C1B H1BA 119.6 . . ?
C2B C1B H1BA 126.4 21 . ?
C2B C2B C3 74.9(10) 21 . ?
C2B C2B C1B 89.8(7) 21 . ?
C3 C2B C1B 121.2(12) . . ?
C3 C2B C1B 110.1(14) . 21 ?
C2B C2B H2BA 109.5 21 . ?
C3 C2B H2BA 119.7 . . ?
C1B C2B H2BA 119.0 . . ?
C1B C2B H2BA 125.6 21 . ?
C2B C3 C2B 30.1(19) 21 . ?
C2B C3 C2B 116.4(12) 7_556 . ?
C2B C3 C2B 108.0(16) 19_556 . ?
C2B C3 C4 121.8(6) 21 . ?
C2B C3 C4 121.8(6) 7_556 . ?
C2B C3 C4 121.8(6) 19_556 . ?
C2B C3 C4 121.8(6) . . ?
C4 C3 C2A 120.0(13) . . ?
C4 C3 C2A 120.0(13) . 21 ?
C2A C3 C2A 65(3) . 21 ?
C4 C3 C2A 120.0(13) . 19_556 ?
C2A C3 C2A 86(3) . 19_556 ?
C2A C3 C2A 120(3) 21 19_556 ?
C2B C3 C2A 115.2(10) 21 7_556 ?
C2B C3 C2A 48(2) 7_556 7_556 ?
C2B C3 C2A 17.5(11) 19_556 7_556 ?
C2B C3 C2A 98.5(16) . 7_556 ?
C4 C3 C2A 120.0(13) . 7_556 ?
C2A C3 C2A 120(3) . 7_556 ?
C2A C3 C2A 86(3) 21 7_556 ?
C2A C3 C2A 65(3) 19_556 7_556 ?
C4 C4 C3 180.0 17_566 . ?
C2A C1A N1 122(2) . . ?
C2A C1A C1A 91.3(17) . 21 ?
N1 C1A C1A 56.4(17) . 21 ?
C2A C1A C1A 93.2(17) . 19_556 ?
N1 C1A C1A 47.5(14) . 19_556 ?
C1A C1A C1A 90.001(5) 21 19_556 ?
C2A C1A C2A 51(3) . 21 ?
N1 C1A C2A 86(2) . 21 ?
C1A C1A C2A 40.8(17) 21 21 ?
C1A C1A C2A 92.1(11) 19_556 21 ?
C2A C1A H1AA 116.7 . . ?
N1 C1A H1AA 118.8 . . ?
C1A C1A H1AA 110.3 21 . ?
C1A C1A H1AA 142.3 19_556 . ?
C2A C1A H1AA 124.2 21 . ?
C1A C2A C2A 88.7(17) . 21 ?
C1A C2A C3 117(3) . . ?
C2A C2A C3 57.6(17) 21 . ?
C1A C2A C1A 48(2) . 21 ?
C2A C2A C1A 40.8(17) 21 21 ?
C3 C2A C1A 84(3) . 21 ?
C1A C2A C2A 86.8(17) . 19_556 ?
C2A C2A C2A 90.001(4) 21 19_556 ?
C3 C2A C2A 47.1(13) . 19_556 ?
C1A C2A C2A 87.9(11) 21 19_556 ?
C1A C2A H2AA 121.9 . . ?
C2A C2A H2AA 110.1 21 . ?
C3 C2A H2AA 119.8 . . ?
C1A C2A H2AA 126.9 21 . ?
C2A C2A H2AA 144.1 19_556 . ?

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
C1B N1 C1B C1B 80.5(7) 7_556 . . 21 ?
C1B N1 C1B C1B 111.8(13) 19_556 . . 21 ?
Ni1 N1 C1B C1B -99.5(7) . . . 21 ?
C1B N1 C1B C2B -0.1(9) 7_556 . . . ?
C1B N1 C1B C2B 31(2) 19_556 . . . ?
C1B N1 C1B C2B -80.5(13) 21 . . . ?
Ni1 N1 C1B C2B 179.9(9) . . . . ?
C1B N1 C1B C2B 27.8(11) 7_556 . . 21 ?
C1B N1 C1B C2B 59(3) 19_556 . . 21 ?
C1B N1 C1B C2B -52.6(18) 21 . . 21 ?
Ni1 N1 C1B C2B -152.2(11) . . . 21 ?
C1B C1B C2B C2B -0.003(1) 21 . . 21 ?
N1 C1B C2B C2B 72.3(14) . . . 21 ?
C1B C1B C2B C3 -72.2(14) 21 . . . ?
N1 C1B C2B C3 0.1(19) . . . . ?
C2B C1B C2B C3 -72.1(14) 21 . . . ?
N1 C1B C2B C1B 72.3(14) . . . 21 ?
C2B C1B C2B C1B 0.003(1) 21 . . 21 ?
C1B C2B C3 C2B 80.3(13) . . . 21 ?
C1B C2B C3 C2B 53.0(17) 21 . . 21 ?
C2B C2B C3 C2B -80.4(7) 21 . . 7_556 ?
C1B C2B C3 C2B -0.1(9) . . . 7_556 ?
C1B C2B C3 C2B -27.3(11) 21 . . 7_556 ?
C2B C2B C3 C2B -111.7(12) 21 . . 19_556 ?
C1B C2B C3 C2B -31(2) . . . 19_556 ?
C1B C2B C3 C2B -59(3) 21 . . 19_556 ?
C2B C2B C3 C4 99.6(7) 21 . . . ?
C1B C2B C3 C4 179.9(9) . . . . ?
C1B C2B C3 C4 152.7(11) 21 . . . ?
C1A N1 C1A C2A -60(3) 19_556 . . . ?
C1A N1 C1A C2A -1(2) 7_556 . . . ?
C1A N1 C1A C2A 67(3) 21 . . . ?
Ni1 N1 C1A C2A 179(2) . . . . ?
C1A N1 C1A C1A -127.5(16) 19_556 . . 21 ?
C1A N1 C1A C1A -68.3(14) 7_556 . . 21 ?
Ni1 N1 C1A C1A 111.7(14) . . . 21 ?
C1A N1 C1A C1A 59(2) 7_556 . . 19_556 ?
C1A N1 C1A C1A 127.5(16) 21 . . 19_556 ?
Ni1 N1 C1A C1A -121(2) . . . 19_556 ?
C1A N1 C1A C2A -97(2) 19_556 . . 21 ?
C1A N1 C1A C2A -37.7(10) 7_556 . . 21 ?
C1A N1 C1A C2A 30.6(19) 21 . . 21 ?
Ni1 N1 C1A C2A 142.3(10) . . . 21 ?
N1 C1A C2A C2A -50(3) . . . 21 ?
C1A C1A C2A C2A 0.0 21 . . 21 ?
C1A C1A C2A C2A -90.08(11) 19_556 . . 21 ?
N1 C1A C2A C3 2(4) . . . . ?
C1A C1A C2A C3 52(2) 21 . . . ?
C1A C1A C2A C3 -38(2) 19_556 . . . ?
C2A C1A C2A C3 52(2) 21 . . . ?
N1 C1A C2A C1A -50(3) . . . 21 ?
C1A C1A C2A C1A -90.07(11) 19_556 . . 21 ?
C2A C1A C2A C1A 0.0 21 . . 21 ?
N1 C1A C2A C2A 40(3) . . . 19_556 ?
C1A C1A C2A C2A 90.07(11) 21 . . 19_556 ?
C1A C1A C2A C2A -0.002(6) 19_556 . . 19_556 ?
C2A C1A C2A C2A 90.07(11) 21 . . 19_556 ?
C4 C3 C2A C1A 178.9(18) . . . . ?
C2A C3 C2A C1A -70(3) 21 . . . ?
C2A C3 C2A C1A 56(3) 19_556 . . . ?
C2A C3 C2A C1A -1.1(18) 7_556 . . . ?
C4 C3 C2A C2A -111.5(13) . . . 21 ?
C2A C3 C2A C2A 126.1(19) 19_556 . . 21 ?
C2A C3 C2A C2A 68.5(13) 7_556 . . 21 ?
C4 C3 C2A C1A -144.9(8) . . . 21 ?
C2A C3 C2A C1A -33.4(17) 21 . . 21 ?
C2A C3 C2A C1A 93(2) 19_556 . . 21 ?
C2A C3 C2A C1A 35.1(8) 7_556 . . 21 ?
C4 C3 C2A C2A 122(2) . . . 19_556 ?
C2A C3 C2A C2A -126.1(19) 21 . . 19_556 ?
C2A C3 C2A C2A -58(2) 7_556 . . 19_556 ?

_refine_diff_density_max         2.216
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.174

