# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CFA8
_database_code_depnum_ccdc_archive 'CCDC 1483639'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H70.25 Cu4 N24.25 O4.25'
_chemical_formula_weight         1465.32

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_space_group_name_Hall           '-C 2yc '

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

_cell_length_a                   27.4916(12)
_cell_length_b                   23.6639(11)
_cell_length_c                   11.0002(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7500(14)
_cell_angle_gamma                90.00
_cell_volume                     7141.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6779
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.99

_exptl_crystal_description       lenticular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38185
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.09
_reflns_number_total             6325
_reflns_number_gt                4400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_refine_special_details          SQUEEZE
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.011 -0.028 3665 814 ' '
_platon_squeeze_details          
;
17 N,N-dimethylacetamide (DMAc) solvent molecules in the unit cell, 
confirmed by TG and CHN analyses.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6325
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.940821(15) 0.534009(18) 0.52973(4) 0.01623(13) Uani 1 1 d . . .
N1 N 0.91751(10) 0.49383(11) 0.3847(2) 0.0155(7) Uani 1 1 d . . .
C1 C 0.87950(13) 0.45702(14) 0.3651(3) 0.0167(8) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.54057(2) 0.2500 0.01384(16) Uani 1 2 d S . .
N2 N 0.93959(10) 0.49612(11) 0.2788(3) 0.0166(7) Uani 1 1 d . . .
C2 C 0.88006(13) 0.43741(15) 0.2433(3) 0.0183(8) Uani 1 1 d . . .
Cu3 Cu 0.5000 0.12132(3) 0.7500 0.02285(18) Uani 1 2 d S . .
N3 N 0.91818(10) 0.46423(12) 0.1926(3) 0.0174(7) Uani 1 1 d . . .
C3 C 0.84583(13) 0.40017(15) 0.1937(3) 0.0223(9) Uani 1 1 d . . .
H3 H 0.8467 0.3872 0.1121 0.027 Uiso 1 1 calc R . .
N4 N 0.77250(12) 0.34782(13) 0.2216(3) 0.0291(8) Uani 1 1 d . . .
C4 C 0.80948(14) 0.38226(16) 0.2693(3) 0.0239(9) Uani 1 1 d . . .
N5 N 0.77310(11) 0.38423(13) 0.4650(3) 0.0267(8) Uani 1 1 d . . .
C5 C 0.80943(14) 0.40143(16) 0.3933(3) 0.0240(9) Uani 1 1 d . . .
N6 N 0.63970(12) 0.22617(14) 0.2852(3) 0.0280(8) Uani 1 1 d . . .
C6 C 0.84463(13) 0.43926(15) 0.4412(3) 0.0211(9) Uani 1 1 d . . .
H6 H 0.8446 0.4523 0.5229 0.025 Uiso 1 1 calc R . .
N7 N 0.64178(12) 0.26204(14) 0.5307(3) 0.0295(8) Uani 1 1 d . . .
C7 C 0.73735(15) 0.33381(16) 0.2912(3) 0.0281(10) Uani 1 1 d . . .
N8 N 0.51568(10) 0.09041(11) 0.3973(3) 0.0175(7) Uani 1 1 d . . .
C8 C 0.69442(15) 0.30169(17) 0.2320(4) 0.0311(10) Uani 1 1 d . . .
N9 N 0.49702(10) 0.08487(12) 0.5032(3) 0.0178(7) Uani 1 1 d . . .
C9 C 0.66719(14) 0.26860(16) 0.3259(3) 0.0268(10) Uani 1 1 d . . .
N10 N 0.51700(10) 0.12025(12) 0.5878(3) 0.0185(7) Uani 1 1 d . . .
C10 C 0.66833(14) 0.28685(16) 0.4517(4) 0.0285(10) Uani 1 1 d . . .
C11 C 0.69890(15) 0.33550(17) 0.5023(4) 0.0322(10) Uani 1 1 d . . .
C12 C 0.73846(14) 0.35189(16) 0.4169(3) 0.0270(10) Uani 1 1 d . . .
C13 C 0.71078(16) 0.26183(18) 0.1310(4) 0.0404(12) Uani 1 1 d . . .
H13A H 0.7258 0.2841 0.0683 0.061 Uiso 1 1 calc R . .
H13B H 0.6824 0.2416 0.0943 0.061 Uiso 1 1 calc R . .
H13C H 0.7345 0.2346 0.1664 0.061 Uiso 1 1 calc R . .
C14 C 0.65887(16) 0.34543(19) 0.1756(4) 0.0451(12) Uani 1 1 d . . .
H14A H 0.6490 0.3712 0.2392 0.068 Uiso 1 1 calc R . .
H14B H 0.6301 0.3262 0.1384 0.068 Uiso 1 1 calc R . .
H14C H 0.6748 0.3669 0.1132 0.068 Uiso 1 1 calc R . .
C15 C 0.72306(16) 0.31964(19) 0.6255(4) 0.0408(12) Uani 1 1 d . . .
H15A H 0.6980 0.3090 0.6807 0.061 Uiso 1 1 calc R . .
H15B H 0.7416 0.3520 0.6595 0.061 Uiso 1 1 calc R . .
H15C H 0.7452 0.2877 0.6160 0.061 Uiso 1 1 calc R . .
C16 C 0.66587(17) 0.38670(18) 0.5161(5) 0.0475(14) Uani 1 1 d . . .
H16A H 0.6413 0.3778 0.5739 0.071 Uiso 1 1 calc R . .
H16B H 0.6496 0.3962 0.4368 0.071 Uiso 1 1 calc R . .
H16C H 0.6855 0.4189 0.5465 0.071 Uiso 1 1 calc R . .
C17 C 0.61054(13) 0.19918(16) 0.3672(3) 0.0237(9) Uani 1 1 d . . .
C18 C 0.58089(13) 0.15606(15) 0.3249(3) 0.0232(9) Uani 1 1 d . . .
H18 H 0.5806 0.1430 0.2432 0.028 Uiso 1 1 calc R . .
C19 C 0.55101(12) 0.13253(15) 0.4098(3) 0.0167(8) Uani 1 1 d . . .
C20 C 0.55155(13) 0.15128(15) 0.5313(3) 0.0208(9) Uani 1 1 d . . .
C21 C 0.58255(13) 0.19388(15) 0.5760(3) 0.0243(9) Uani 1 1 d . . .
H21 H 0.5836 0.2058 0.6586 0.029 Uiso 1 1 calc R . .
C22 C 0.61214(14) 0.21803(16) 0.4915(3) 0.0249(9) Uani 1 1 d . . .


_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
Cu1 N1 1.931(3) . ?
Cu1 N3 1.935(3) 6_566 ?
Cu1 N9 1.995(3) 3 ?
N1 N2 1.349(4) . ?
N1 C1 1.367(4) . ?
C1 C6 1.379(5) . ?
C1 C2 1.419(5) . ?
Cu2 N2 2.008(3) 2_755 ?
Cu2 N2 2.008(3) . ?
Cu2 N8 2.027(3) 4_655 ?
Cu2 N8 2.027(3) 3 ?
N2 N3 1.320(4) . ?
C2 N3 1.374(4) . ?
C2 C3 1.376(5) . ?
Cu3 N10 1.874(3) . ?
Cu3 N10 1.874(3) 2_656 ?
N3 Cu1 1.935(3) 6_565 ?
C3 C4 1.406(5) . ?
N4 C7 1.314(4) . ?
N4 C4 1.380(5) . ?
C4 C5 1.438(5) . ?
N5 C12 1.306(5) . ?
N5 C5 1.374(4) . ?
C5 C6 1.396(5) . ?
N6 C9 1.317(5) . ?
N6 C17 1.399(4) . ?
N7 C10 1.310(4) . ?
N7 C22 1.374(5) . ?
C7 C12 1.447(5) . ?
C7 C8 1.514(5) . ?
N8 N9 1.310(4) . ?
N8 C19 1.392(4) . ?
N8 Cu2 2.027(3) 3_445 ?
C8 C14 1.527(6) . ?
C8 C9 1.530(5) . ?
C8 C13 1.546(5) . ?
N9 N10 1.342(4) . ?
N9 Cu1 1.995(3) 3_445 ?
C9 C10 1.449(5) . ?
N10 C20 1.380(4) . ?
C10 C11 1.510(5) . ?
C11 C15 1.517(6) . ?
C11 C16 1.528(6) . ?
C11 C12 1.532(5) . ?
C17 C18 1.368(5) . ?
C17 C22 1.436(5) . ?
C18 C19 1.399(5) . ?
C19 C20 1.407(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.397(5) . ?

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
N1 Cu1 N3 131.78(12) . 6_566 ?
N1 Cu1 N9 113.25(11) . 3 ?
N3 Cu1 N9 114.92(12) 6_566 3 ?
N2 N1 C1 105.8(3) . . ?
N2 N1 Cu1 123.4(2) . . ?
C1 N1 Cu1 130.8(2) . . ?
N1 C1 C6 130.8(3) . . ?
N1 C1 C2 107.6(3) . . ?
C6 C1 C2 121.6(3) . . ?
N2 Cu2 N2 116.84(15) 2_755 . ?
N2 Cu2 N8 108.28(11) 2_755 4_655 ?
N2 Cu2 N8 107.21(11) . 4_655 ?
N2 Cu2 N8 107.21(11) 2_755 3 ?
N2 Cu2 N8 108.27(11) . 3 ?
N8 Cu2 N8 108.85(16) 4_655 3 ?
N3 N2 N1 113.1(2) . . ?
N3 N2 Cu2 121.4(2) . . ?
N1 N2 Cu2 125.5(2) . . ?
N3 C2 C3 130.9(3) . . ?
N3 C2 C1 106.7(3) . . ?
C3 C2 C1 122.3(3) . . ?
N10 Cu3 N10 178.45(18) . 2_656 ?
N2 N3 C2 106.7(3) . . ?
N2 N3 Cu1 119.8(2) . 6_565 ?
C2 N3 Cu1 133.3(2) . 6_565 ?
C2 C3 C4 116.9(3) . . ?
C7 N4 C4 118.6(3) . . ?
N4 C4 C3 119.2(3) . . ?
N4 C4 C5 120.0(3) . . ?
C3 C4 C5 120.7(3) . . ?
C12 N5 C5 118.6(3) . . ?
N5 C5 C6 119.1(3) . . ?
N5 C5 C4 119.8(3) . . ?
C6 C5 C4 121.1(3) . . ?
C9 N6 C17 118.0(3) . . ?
C1 C6 C5 117.3(3) . . ?
C10 N7 C22 118.4(3) . . ?
N4 C7 C12 120.8(3) . . ?
N4 C7 C8 117.3(3) . . ?
C12 C7 C8 121.8(3) . . ?
N9 N8 C19 107.1(3) . . ?
N9 N8 Cu2 125.3(2) . 3_445 ?
C19 N8 Cu2 127.3(2) . 3_445 ?
C7 C8 C14 107.1(3) . . ?
C7 C8 C9 111.6(3) . . ?
C14 C8 C9 107.0(3) . . ?
C7 C8 C13 111.1(3) . . ?
C14 C8 C13 109.3(4) . . ?
C9 C8 C13 110.5(3) . . ?
N8 N9 N10 112.8(3) . . ?
N8 N9 Cu1 122.9(2) . 3_445 ?
N10 N9 Cu1 124.1(2) . 3_445 ?
N6 C9 C10 121.8(3) . . ?
N6 C9 C8 117.2(3) . . ?
C10 C9 C8 120.8(3) . . ?
N9 N10 C20 106.4(3) . . ?
N9 N10 Cu3 123.5(2) . . ?
C20 N10 Cu3 130.1(2) . . ?
N7 C10 C9 121.5(3) . . ?
N7 C10 C11 114.7(3) . . ?
C9 C10 C11 123.8(3) . . ?
C10 C11 C15 109.9(3) . . ?
C10 C11 C16 108.7(4) . . ?
C15 C11 C16 109.6(4) . . ?
C10 C11 C12 111.6(3) . . ?
C15 C11 C12 108.9(3) . . ?
C16 C11 C12 108.1(3) . . ?
N5 C12 C7 122.0(3) . . ?
N5 C12 C11 115.4(3) . . ?
C7 C12 C11 122.7(3) . . ?
C18 C17 N6 118.3(3) . . ?
C18 C17 C22 122.4(3) . . ?
N6 C17 C22 119.3(3) . . ?
C17 C18 C19 115.6(3) . . ?
N8 C19 C18 130.9(3) . . ?
N8 C19 C20 106.5(3) . . ?
C18 C19 C20 122.6(3) . . ?
N10 C20 C21 130.6(3) . . ?
N10 C20 C19 107.2(3) . . ?
C21 C20 C19 122.2(3) . . ?
C20 C21 C22 115.6(3) . . ?
N7 C22 C21 117.4(3) . . ?
N7 C22 C17 121.0(3) . . ?
C21 C22 C17 121.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_CFA8
_database_code_depnum_ccdc_archive 'CCDC 1483640'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_chemical_name_mineral           'CFA-8 * 5 CO'
_chemical_formula_weight         687.09

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_space_group_name_Hall           '-C 2yc '
_chemical_formula_moiety         'C22 H16 Cu2 N10, 4.96(CO)'
_chemical_formula_sum            'C22 H16 Cu2 N10 (CO)4.96'


loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
_cell_length_a                   30.8557(59)
_cell_length_b                   18.8799(19)
_cell_length_c                   10.8522(24)
_cell_angle_alpha                90
_cell_angle_beta                 93.251(20)
_cell_angle_gamma                90
_cell_volume                     6311.8(18)
_cell_formula_units_Z            8

_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.065

_exptl_crystal_description       powder
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.207
_diffrn_measurement_device_type  'X-ray synchrotron, powder diffraction '
_computing_structure_solution    'Topas 4.2'
_computing_structure_refinement  'Topas 4.2'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 Cu 8 0.43807 0.07735 0.52491 1 3.65295
Cu2 Cu 4 0.5 0.0432 0.25 1 3.060773
Cu3 Cu 4 0.5 0.14144 0.75 1 3.876781
N1 N 8 0.92312 0.50596 0.37644 1 2.368705
N2 N 8 0.94204 0.50308 0.26967 1 1.73705
N3 N 8 0.9187 0.46685 0.18434 1 2.289748
N4 N 8 0.78297 0.40637 0.4743 1 4.026799
N5 N 8 0.77529 0.36035 0.2256 1 3.316187
N6 N 8 0.64202 0.25065 0.29003 1 4.263669
N7 N 8 0.64965 0.28795 0.54039 1 3.00036
N8 N 8 0.51932 0.1018 0.39178 1 2.526619
N9 N 8 0.50243 0.09705 0.50442 1 2.123939
N10 N 8 0.52368 0.13561 0.58995 1 1.989712
C1 C 8 0.8847 0.46868 0.36293 1 2.605576
C2 C 8 0.88148 0.44362 0.23736 1 2.368705
C3 C 8 0.84608 0.40561 0.19058 1 2.842446
H3 H 8 0.84458 0.38814 0.1084 1 3.395144
C4 C 8 0.81239 0.39406 0.27033 1 3.00036
C5 C 8 0.81652 0.41807 0.39679 1 3.00036
C6 C 8 0.85175 0.45696 0.44561 1 3.23723
H6 H 8 0.85347 0.47426 0.52784 1 3.868885
C7 C 8 0.74852 0.37358 0.429 1 3.947842
C8 C 8 0.74269 0.35522 0.30042 1 3.079317
C9 C 8 0.7017 0.32177 0.24045 1 6.158633
C10 C 8 0.6719 0.29315 0.33667 1 3.474101
C11 C 8 0.67548 0.31333 0.46025 1 2.842446
C12 C 8 0.7106 0.36425 0.51261 1 4.105755
C13 C 8 0.69041 0.4345 0.54704 1 7.342986
H131 H 8 0.67585 0.45585 0.47362 1 10.975
H132 H 8 0.71333 0.46649 0.58021 1 10.975
H133 H 8 0.66927 0.42655 0.60959 1 10.975
C14 C 8 0.73115 0.32722 0.64268 1 10.10647
H141 H 8 0.70541 0.33693 0.69873 1 15.15971
H142 H 8 0.73766 0.28573 0.63042 1 15.15971
H143 H 8 0.75305 0.36372 0.67079 1 15.15971
C15 C 8 0.61765 0.24086 0.49845 1 2.684532
C16 C 8 0.61383 0.22178 0.36957 1 2.921403
C17 C 8 0.58142 0.17482 0.32522 1 3.00036
H17 H 8 0.57916 0.16107 0.24102 1 3.553058
C18 C 8 0.55336 0.1494 0.40705 1 2.526619
C19 C 8 0.55649 0.1685 0.53126 1 2.368705
C20 C 8 0.58844 0.21605 0.58121 1 2.605576
H20 H 8 0.58976 0.22999 0.66544 1 3.079317
C21 C 8 0.70433 0.28354 0.13597 1 13.02788
H211 H 8 0.71137 0.31505 0.06817 1 19.50234
H212 H 8 0.72718 0.24765 0.14822 1 19.50234
H213 H 8 0.67648 0.2602 0.11583 1 19.50234
C22 C 8 0.67622 0.39904 0.2003 1 7.500899
H221 H 8 0.64758 0.38869 0.1606 1 11.29083
H222 H 8 0.67284 0.42772 0.27436 1 11.29083
H223 H 8 0.69367 0.42517 0.14273 1 11.29083
CO1 N 8 0.5834(22) -0.7972(39) 0.9916(69) 2.00(12) 10
CO2 N 8 0.9288(25) 0.8733(45) -1.0276(82) 2.00(12) 10
CO3 N 8 -0.7389(25) 0.5714(34) -0.8672(80) 1.964(94) 10
CO4 N 8 0.0460(22) -0.8517(42) 0.5256(59) 2.00(10) 10
CO5 N 8 0.9547(26) -0.0079(40) -0.6636(85) 2.00(10) 10

####################################################################### 
# 
# 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_CFA8_2
_database_code_depnum_ccdc_archive 'CCDC 1483641'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.80 H24.50 Cu2 N10 O2.80 P0.94'
_chemical_formula_weight         663.56

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_space_group_name_Hall           '-C 2yc '

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

_cell_length_a                   32.04(6)
_cell_length_b                   16.79(4)
_cell_length_c                   10.77(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(4)
_cell_angle_gamma                90.00
_cell_volume                     5790(21)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1921
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.75

_exptl_crystal_description       lenticular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2702
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23995
_diffrn_reflns_av_R_equivalents  0.2206
_diffrn_reflns_av_sigmaI/netI    0.2001
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4967
_reflns_number_gt                2435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_refine_special_details          SQUEEZE
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.019 908 239 ' '
2 0.500 0.500 -0.008 908 239 ' '
3 0.314 0.060 0.219 12 3 ' '
4 0.814 0.560 0.219 12 3 ' '
5 0.186 0.560 0.281 11 3 ' '
6 0.686 0.060 0.281 11 3 ' '
7 0.314 0.940 0.719 11 3 ' '
8 0.814 0.440 0.719 11 3 ' '
9 0.186 0.440 0.781 12 3 ' '
10 0.686 0.940 0.781 12 3 ' '

_platon_squeeze_details          
;
7.5 Trimethylphosphite (P(OCH3)3) molecules in the unit cell,
confirmed by TG and CHN analyses.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0949P)²+13.2792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     312
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1876
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2317
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.53346(10) 0.2500 0.0261(5) Uani 1 2 d S . .
Cu2 Cu 0.94456(4) 0.44593(7) 0.03240(11) 0.0336(4) Uani 1 1 d . . .
Cu3 Cu 0.5000 0.17481(13) 0.7500 0.0491(6) Uani 1 2 d S . .
N1 N 0.9228(2) 0.4457(5) 0.1976(7) 0.030(2) Uani 1 1 d . . .
N2 N 0.9445(2) 0.4855(4) 0.2851(7) 0.0220(18) Uani 1 1 d . . .
N3 N 0.9234(2) 0.4950(5) 0.3878(7) 0.029(2) Uani 1 1 d . . .
N4 N 0.7804(3) 0.3431(6) 0.2150(8) 0.051(3) Uani 1 1 d . . .
N5 N 0.7795(3) 0.4111(5) 0.4556(8) 0.042(2) Uani 1 1 d . . .
N6 N 0.6444(3) 0.3131(5) 0.5112(9) 0.054(3) Uani 1 1 d . . .
N7 N 0.6448(3) 0.2371(5) 0.2794(8) 0.038(2) Uani 1 1 d . . .
N8 N 0.5164(2) 0.1648(4) 0.5855(7) 0.032(2) Uani 1 1 d . . .
N9 N 0.4961(2) 0.1158(4) 0.5027(7) 0.0269(19) Uani 1 1 d . . .
N10 N 0.5153(2) 0.1085(4) 0.3968(7) 0.0252(19) Uani 1 1 d . . .
C1 C 0.8847(3) 0.4263(6) 0.2445(9) 0.033(2) Uani 1 1 d U . .
C2 C 0.8848(3) 0.4590(5) 0.3682(8) 0.030(2) Uani 1 1 d U . .
C3 C 0.8507(3) 0.4526(6) 0.4417(9) 0.036(2) Uani 1 1 d U . .
H3 H 0.8513 0.4730 0.5240 0.043 Uiso 1 1 calc R . .
C4 C 0.8151(3) 0.4145(6) 0.3889(9) 0.038(2) Uani 1 1 d U . .
C5 C 0.8158(3) 0.3804(6) 0.2659(9) 0.038(2) Uani 1 1 d U . .
C6 C 0.8497(3) 0.3867(6) 0.1898(9) 0.041(3) Uani 1 1 d . . .
H6 H 0.8493 0.3661 0.1077 0.049 Uiso 1 1 calc R . .
C7 C 0.7474(3) 0.3403(7) 0.2815(10) 0.050(3) Uani 1 1 d D . .
C8 C 0.7454(3) 0.3803(5) 0.3993(10) 0.039(3) Uani 1 1 d D . .
C9 C 0.7066(4) 0.3842(7) 0.4766(15) 0.078(5) Uani 1 1 d D . .
C10 C 0.6734(3) 0.3242(7) 0.4317(11) 0.044(3) Uani 1 1 d D . .
C11 C 0.6735(3) 0.2882(6) 0.3152(10) 0.036(3) Uani 1 1 d D . .
C12 C 0.7077(4) 0.3031(7) 0.2225(10) 0.052(3) Uani 1 1 d D . .
C13 C 0.6903(4) 0.3506(9) 0.1118(13) 0.093(6) Uani 1 1 d . . .
H13A H 0.6798 0.4019 0.1404 0.139 Uiso 1 1 calc R . .
H13B H 0.6675 0.3208 0.0700 0.139 Uiso 1 1 calc R . .
H13C H 0.7126 0.3597 0.0535 0.139 Uiso 1 1 calc R . .
C14 C 0.7190(4) 0.2217(12) 0.1627(12) 0.128(8) Uani 1 1 d . . .
H14A H 0.6951 0.2022 0.1120 0.192 Uiso 1 1 calc R . .
H14B H 0.7261 0.1831 0.2284 0.192 Uiso 1 1 calc R . .
H14C H 0.7430 0.2289 0.1102 0.192 Uiso 1 1 calc R . .
C15 C 0.6134(3) 0.2205(6) 0.3603(9) 0.034(2) Uani 1 1 d U . .
C16 C 0.6133(3) 0.2597(6) 0.4795(9) 0.037(2) Uani 1 1 d U . .
C17 C 0.5816(3) 0.2443(6) 0.5620(9) 0.038(2) Uani 1 1 d U . .
H17 H 0.5817 0.2688 0.6414 0.045 Uiso 1 1 calc R . .
C18 C 0.5507(3) 0.1928(6) 0.5246(9) 0.032(2) Uani 1 1 d U . .
C19 C 0.5503(3) 0.1557(5) 0.4088(9) 0.030(2) Uani 1 1 d U . .
C20 C 0.5814(3) 0.1693(5) 0.3213(9) 0.033(2) Uani 1 1 d U . .
H20 H 0.5804 0.1451 0.2415 0.039 Uiso 1 1 calc R . .
C21 C 0.7110(5) 0.3960(13) 0.6005(14) 0.165(11) Uani 1 1 d . . .
H21A H 0.7215 0.4500 0.6167 0.247 Uiso 1 1 calc R . .
H21B H 0.7309 0.3571 0.6365 0.247 Uiso 1 1 calc R . .
H21C H 0.6839 0.3894 0.6381 0.247 Uiso 1 1 calc R . .
C22 C 0.6870(4) 0.4700(8) 0.4135(15) 0.095(5) Uani 1 1 d . . .
H22A H 0.6604 0.4827 0.4508 0.143 Uiso 1 1 calc R . .
H22B H 0.6825 0.4632 0.3236 0.143 Uiso 1 1 calc R . .
H22C H 0.7069 0.5135 0.4299 0.143 Uiso 1 1 calc R . .


_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
Cu1 N2 2.003(8) . ?
Cu1 N2 2.003(8) 2_755 ?
Cu1 N10 2.065(8) 3 ?
Cu1 N10 2.065(8) 4_655 ?
Cu2 N1 1.938(8) . ?
Cu2 N3 1.945(8) 6_565 ?
Cu2 N9 1.987(8) 8 ?
Cu3 N8 1.877(8) . ?
Cu3 N8 1.877(8) 2_656 ?
N1 N2 1.328(10) . ?
N1 C1 1.378(12) . ?
N2 N3 1.329(9) . ?
N3 C2 1.382(12) . ?
N3 Cu2 1.945(8) 6_566 ?
N4 C7 1.302(13) . ?
N4 C5 1.388(12) . ?
N5 C8 1.332(12) . ?
N5 C4 1.375(12) . ?
N6 C10 1.302(13) . ?
N6 C16 1.374(12) . ?
N7 C11 1.305(12) . ?
N7 C15 1.386(12) . ?
N8 N9 1.359(10) . ?
N8 C18 1.385(12) . ?
N9 N10 1.323(10) . ?
N9 Cu2 1.987(8) 8_456 ?
N10 C19 1.376(12) . ?
N10 Cu1 2.065(8) 3_445 ?
C1 C6 1.411(13) . ?
C1 C2 1.441(13) . ?
C2 C3 1.380(13) . ?
C3 C4 1.407(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.444(14) . ?
C5 C6 1.393(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.440(15) . ?
C7 C12 1.531(15) . ?
C8 C9 1.525(16) . ?
C9 C21 1.351(18) . ?
C9 C10 1.530(15) . ?
C9 C22 1.702(19) . ?
C10 C11 1.393(15) . ?
C11 C12 1.532(14) . ?
C12 C13 1.521(16) . ?
C12 C14 1.56(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.389(13) . ?
C15 C16 1.443(13) . ?
C16 C17 1.399(13) . ?
C17 C18 1.363(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(13) . ?
C19 C20 1.418(14) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N2 Cu1 N2 132.6(4) . 2_755 ?
N2 Cu1 N10 106.5(3) . 3 ?
N2 Cu1 N10 101.9(3) 2_755 3 ?
N2 Cu1 N10 101.9(3) . 4_655 ?
N2 Cu1 N10 106.5(3) 2_755 4_655 ?
N10 Cu1 N10 104.8(4) 3 4_655 ?
N1 Cu2 N3 127.5(3) . 6_565 ?
N1 Cu2 N9 118.7(3) . 8 ?
N3 Cu2 N9 113.7(3) 6_565 8 ?
N8 Cu3 N8 169.7(5) . 2_656 ?
N2 N1 C1 107.7(7) . . ?
N2 N1 Cu2 117.0(6) . . ?
C1 N1 Cu2 134.0(7) . . ?
N1 N2 N3 112.4(7) . . ?
N1 N2 Cu1 120.7(5) . . ?
N3 N2 Cu1 126.6(6) . . ?
N2 N3 C2 107.6(7) . . ?
N2 N3 Cu2 123.7(6) . 6_566 ?
C2 N3 Cu2 128.7(6) . 6_566 ?
C7 N4 C5 117.9(9) . . ?
C8 N5 C4 117.5(9) . . ?
C10 N6 C16 117.3(9) . . ?
C11 N7 C15 117.9(9) . . ?
N9 N8 C18 105.2(8) . . ?
N9 N8 Cu3 121.9(6) . . ?
C18 N8 Cu3 132.5(7) . . ?
N10 N9 N8 113.3(7) . . ?
N10 N9 Cu2 120.6(6) . 8_456 ?
N8 N9 Cu2 126.0(6) . 8_456 ?
N9 N10 C19 105.8(7) . . ?
N9 N10 Cu1 127.8(6) . 3_445 ?
C19 N10 Cu1 126.1(7) . 3_445 ?
N1 C1 C6 131.2(9) . . ?
N1 C1 C2 106.3(9) . . ?
C6 C1 C2 122.5(9) . . ?
C3 C2 N3 132.0(9) . . ?
C3 C2 C1 122.0(10) . . ?
N3 C2 C1 106.0(8) . . ?
C2 C3 C4 116.8(10) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
N5 C4 C3 119.0(10) . . ?
N5 C4 C5 120.4(9) . . ?
C3 C4 C5 120.6(9) . . ?
N4 C5 C6 116.6(9) . . ?
N4 C5 C4 119.9(9) . . ?
C6 C5 C4 123.4(9) . . ?
C5 C6 C1 114.6(9) . . ?
C5 C6 H6 122.7 . . ?
C1 C6 H6 122.7 . . ?
N4 C7 C8 122.3(10) . . ?
N4 C7 C12 117.8(10) . . ?
C8 C7 C12 119.3(10) . . ?
N5 C8 C7 121.1(10) . . ?
N5 C8 C9 114.0(10) . . ?
C7 C8 C9 124.6(10) . . ?
C21 C9 C8 119.4(12) . . ?
C21 C9 C10 116.9(12) . . ?
C8 C9 C10 111.8(11) . . ?
C21 C9 C22 107.0(14) . . ?
C8 C9 C22 96.5(9) . . ?
C10 C9 C22 101.0(10) . . ?
N6 C10 C11 124.0(10) . . ?
N6 C10 C9 113.1(11) . . ?
C11 C10 C9 122.9(10) . . ?
N7 C11 C10 121.5(10) . . ?
N7 C11 C12 115.4(10) . . ?
C10 C11 C12 123.0(10) . . ?
C13 C12 C7 112.4(9) . . ?
C13 C12 C11 110.5(10) . . ?
C7 C12 C11 113.6(9) . . ?
C13 C12 C14 102.7(11) . . ?
C7 C12 C14 108.9(10) . . ?
C11 C12 C14 108.1(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 C20 118.7(9) . . ?
N7 C15 C16 119.8(9) . . ?
C20 C15 C16 121.5(9) . . ?
N6 C16 C17 120.0(9) . . ?
N6 C16 C15 119.4(9) . . ?
C17 C16 C15 120.6(9) . . ?
C18 C17 C16 117.8(9) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 N8 131.0(9) . . ?
C17 C18 C19 121.9(10) . . ?
N8 C18 C19 107.1(9) . . ?
N10 C19 C18 108.6(9) . . ?
N10 C19 C20 128.6(9) . . ?
C18 C19 C20 122.8(9) . . ?
C15 C20 C19 115.4(9) . . ?
C15 C20 H20 122.3 . . ?
C19 C20 H20 122.3 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.123
