# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FO4969
_database_code_depnum_ccdc_archive 'CCDC 1485391'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C21 H12 Cl Co N O6, 2(C2 H8 N),0.5(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C26.50 H32.50 Cl Co N3.50 O7'
_chemical_formula_weight         606.45

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.5527(3)
_cell_length_b                   10.0016(1)
_cell_length_c                   23.6872(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.240(1)
_cell_angle_gamma                90
_cell_volume                     3201.98(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    20911
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            pink-blue
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20911
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.57
_reflns_number_total             7298
_reflns_number_gt                6258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0947P)²+7.6911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7298
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.008
_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
Co1 Co 0.91166(4) 0.51905(5) 0.79820(2) 0.02171(16) Uani 1 1 d . . .
Cl1 Cl 0.86886(7) 0.74171(9) 0.79199(4) 0.0296(2) Uani 1 1 d . . .
O1 O 1.0412(2) 0.4996(3) 0.84233(12) 0.0297(6) Uani 1 1 d . . .
O2 O 1.0022(2) 0.2844(4) 0.83544(16) 0.0472(9) Uani 1 1 d . . .
O3 O 1.8408(2) 0.5307(3) 0.91907(13) 0.0345(7) Uani 1 1 d . . .
O4 O 1.7997(2) 0.4369(3) 0.83492(12) 0.0281(6) Uani 1 1 d . . .
O5 O 1.5162(3) -0.0393(3) 1.20870(13) 0.0385(7) Uani 1 1 d . . .
O6 O 1.3825(2) 0.0760(3) 1.22511(12) 0.0339(7) Uani 1 1 d . . .
N1 N 1.4310(2) 0.2482(3) 0.96800(12) 0.0226(6) Uani 1 1 d . . .
C1 C 1.0588(3) 0.3763(4) 0.85078(16) 0.0287(8) Uani 1 1 d . . .
C2 C 1.1572(3) 0.3417(4) 0.88129(15) 0.0242(7) Uani 1 1 d . . .
C3 C 1.1734(3) 0.2158(4) 0.90558(16) 0.0268(8) Uani 1 1 d . . .
H3A H 1.1221 0.1509 0.9026 0.032 Uiso 1 1 calc R . .
C4 C 1.2633(3) 0.1844(4) 0.93399(16) 0.0271(8) Uani 1 1 d . . .
H4A H 1.2726 0.0993 0.9514 0.032 Uiso 1 1 calc R . .
C5 C 1.3402(2) 0.2773(4) 0.93716(14) 0.0210(7) Uani 1 1 d . . .
C6 C 1.3259(3) 0.4002(4) 0.91027(15) 0.0233(7) Uani 1 1 d . . .
H6A H 1.3791 0.4620 0.9103 0.028 Uiso 1 1 calc R . .
C7 C 1.2343(3) 0.4337(4) 0.88325(16) 0.0258(7) Uani 1 1 d . . .
H7A H 1.2246 0.5191 0.8662 0.031 Uiso 1 1 calc R . .
C8 C 1.7875(3) 0.4627(4) 0.88504(16) 0.0234(7) Uani 1 1 d . . .
C9 C 1.6927(3) 0.4035(4) 0.90713(15) 0.0208(7) Uani 1 1 d . . .
C10 C 1.6738(3) 0.4184(4) 0.96402(15) 0.0236(7) Uani 1 1 d . . .
H10A H 1.7202 0.4638 0.9892 0.028 Uiso 1 1 calc R . .
C11 C 1.5882(3) 0.3677(4) 0.98386(15) 0.0240(7) Uani 1 1 d . . .
H11A H 1.5757 0.3796 1.0225 0.029 Uiso 1 1 calc R . .
C12 C 1.5201(3) 0.2994(4) 0.94777(15) 0.0203(7) Uani 1 1 d . . .
C13 C 1.5386(3) 0.2821(4) 0.89097(14) 0.0209(7) Uani 1 1 d . . .
H13A H 1.4928 0.2346 0.8662 0.025 Uiso 1 1 calc R . .
C14 C 1.6242(3) 0.3346(4) 0.87089(15) 0.0222(7) Uani 1 1 d . . .
H14A H 1.6363 0.3237 0.8322 0.027 Uiso 1 1 calc R . .
C15 C 1.4481(3) 0.0375(4) 1.19381(16) 0.0267(8) Uani 1 1 d . . .
C16 C 1.4418(3) 0.0929(4) 1.13376(15) 0.0243(7) Uani 1 1 d . . .
C17 C 1.5172(3) 0.0669(4) 1.09834(16) 0.0258(7) Uani 1 1 d . . .
H17A H 1.5717 0.0129 1.1117 0.031 Uiso 1 1 calc R . .
C18 C 1.5138(3) 0.1184(4) 1.04415(15) 0.0235(7) Uani 1 1 d . . .
H18A H 1.5662 0.1009 1.0207 0.028 Uiso 1 1 calc R . .
C19 C 1.4332(3) 0.1965(4) 1.02385(14) 0.0210(7) Uani 1 1 d . . .
C20 C 1.3568(3) 0.2221(4) 1.05865(15) 0.0238(7) Uani 1 1 d . . .
H20A H 1.3017 0.2748 1.0451 0.029 Uiso 1 1 calc R . .
C21 C 1.3615(3) 0.1706(4) 1.11318(15) 0.0227(7) Uani 1 1 d . . .
H21A H 1.3094 0.1884 1.1368 0.027 Uiso 1 1 calc R . .
N1EA N 0.8400(3) 0.1715(4) 0.78044(17) 0.0332(8) Uani 1 1 d . . .
H2NA H 0.785(4) 0.209(6) 0.765(2) 0.047(15) Uiso 1 1 d . . .
H1NA H 0.879(5) 0.255(6) 0.792(3) 0.056(17) Uiso 1 1 d . . .
C1EA C 0.8131(4) 0.0927(5) 0.8298(2) 0.0412(10) Uani 1 1 d . . .
H1EA H 0.7788 0.1503 0.8555 0.062 Uiso 1 1 calc R . .
H1EB H 0.8732 0.0565 0.8497 0.062 Uiso 1 1 calc R . .
H1EC H 0.7694 0.0189 0.8169 0.062 Uiso 1 1 calc R . .
C2EA C 0.8931(4) 0.0915(5) 0.7396(2) 0.0430(11) Uani 1 1 d . . .
H2EA H 0.9084 0.1481 0.7077 0.064 Uiso 1 1 calc R . .
H2EB H 0.8513 0.0167 0.7258 0.064 Uiso 1 1 calc R . .
H2EC H 0.9547 0.0569 0.7584 0.064 Uiso 1 1 calc R . .
N1EB N 1.9906(3) 0.7108(5) 0.92779(19) 0.0462(10) Uani 1 1 d . . .
H1NB H 1.9414 0.6408 0.9161 0.069 Uiso 1 1 d R . .
H2NB H 2.0415 0.7398 0.8983 0.069 Uiso 1 1 d R . .
C1EB C 1.9351(5) 0.8313(6) 0.9430(3) 0.0571(14) Uani 1 1 d . . .
H1ED H 1.8877 0.8557 0.9114 0.086 Uiso 1 1 calc R . .
H1EE H 1.9814 0.9054 0.9510 0.086 Uiso 1 1 calc R . .
H1EF H 1.8994 0.8128 0.9766 0.086 Uiso 1 1 calc R . .
C2EB C 2.0558(5) 0.6591(8) 0.9748(4) 0.087(3) Uani 1 1 d . . .
H2ED H 2.0833 0.5730 0.9641 0.130 Uiso 1 1 calc R . .
H2EE H 2.0179 0.6471 1.0081 0.130 Uiso 1 1 calc R . .
H2EF H 2.1097 0.7227 0.9837 0.130 Uiso 1 1 calc R . .
O1DA O 1.1247(5) 0.8068(8) 0.8549(3) 0.052(2) Uani 0.50 1 d P A 1
N1DA N 1.2229(5) 0.7371(9) 0.7881(3) 0.0380(18) Uani 0.50 1 d P A 1
C1DA C 1.1373(6) 0.7532(9) 0.8067(5) 0.045(3) Uani 0.50 1 d P A 1
H1DD H 1.0807 0.7242 0.7838 0.054 Uiso 0.50 1 calc PR A 1
C2DA C 1.2362(7) 0.6659(12) 0.7391(4) 0.048(3) Uani 0.50 1 d P A 1
H2DC H 1.3067 0.6651 0.7322 0.072 Uiso 0.50 1 calc PR A 1
H2DD H 1.1985 0.7083 0.7071 0.072 Uiso 0.50 1 calc PR A 1
H2DE H 1.2130 0.5739 0.7434 0.072 Uiso 0.50 1 calc PR A 1
C3DA C 1.3144(7) 0.7767(13) 0.8188(6) 0.058(3) Uani 0.50 1 d P A 1
H3DA H 1.3702 0.7546 0.7964 0.087 Uiso 0.50 1 calc PR A 1
H3DB H 1.3217 0.7290 0.8550 0.087 Uiso 0.50 1 calc PR A 1
H3DC H 1.3135 0.8732 0.8258 0.087 Uiso 0.50 1 calc PR A 1
O1WA O 1.1843(6) 0.8200(8) 0.8925(3) 0.057(2) Uani 0.50 1 d P B 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
Co1 O4 1.982(3) 1_455 ?
Co1 O1 1.985(3) . ?
Co1 O6 1.989(3) 4_565 ?
Co1 Cl1 2.3032(10) . ?
O1 C1 1.269(5) . ?
O2 C1 1.234(5) . ?
O3 C8 1.244(5) . ?
O4 C8 1.238(5) . ?
O4 Co1 1.982(3) 1_655 ?
O5 C15 1.232(5) . ?
O6 C15 1.259(5) . ?
O6 Co1 1.989(3) 4_666 ?
N1 C5 1.414(4) . ?
N1 C19 1.419(4) . ?
N1 C12 1.426(4) . ?
C1 C2 1.510(5) . ?
C2 C7 1.390(5) . ?
C2 C3 1.394(6) . ?
C3 C4 1.384(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(5) . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.541(5) . ?
C9 C14 1.398(5) . ?
C9 C10 1.398(5) . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.398(5) . ?
C13 C14 1.389(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.523(5) . ?
C16 C17 1.393(5) . ?
C16 C21 1.395(5) . ?
C17 C18 1.381(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(5) . ?
C20 C21 1.388(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
N1EA C1EA 1.478(6) . ?
N1EA C2EA 1.482(6) . ?
N1EA H2NA 0.88(6) . ?
N1EA H1NA 1.02(6) . ?
C1EA H1EA 0.9800 . ?
C1EA H1EB 0.9800 . ?
C1EA H1EC 0.9800 . ?
C2EA H2EA 0.9800 . ?
C2EA H2EB 0.9800 . ?
C2EA H2EC 0.9800 . ?
N1EB C2EB 1.463(8) . ?
N1EB C1EB 1.480(7) . ?
N1EB H1NB 0.9919 . ?
N1EB H2NB 1.0581 . ?
C1EB H1ED 0.9800 . ?
C1EB H1EE 0.9800 . ?
C1EB H1EF 0.9800 . ?
C2EB H2ED 0.9800 . ?
C2EB H2EE 0.9800 . ?
C2EB H2EF 0.9800 . ?
O1DA C1DA 1.285(13) . ?
N1DA C1DA 1.281(12) . ?
N1DA C2DA 1.386(14) . ?
N1DA C3DA 1.446(11) . ?
C1DA H1DD 0.9500 . ?
C2DA H2DC 0.9800 . ?
C2DA H2DD 0.9800 . ?
C2DA H2DE 0.9800 . ?
C3DA H3DA 0.9800 . ?
C3DA H3DB 0.9800 . ?
C3DA H3DC 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
O4 Co1 O1 113.83(12) 1_455 . ?
O4 Co1 O6 94.28(13) 1_455 4_565 ?
O1 Co1 O6 121.49(13) . 4_565 ?
O4 Co1 Cl1 103.39(9) 1_455 . ?
O1 Co1 Cl1 109.70(9) . . ?
O6 Co1 Cl1 111.95(9) 4_565 . ?
C1 O1 Co1 109.1(2) . . ?
C8 O4 Co1 119.7(2) . 1_655 ?
C15 O6 Co1 105.2(3) . 4_666 ?
C5 N1 C19 120.9(3) . . ?
C5 N1 C12 118.6(3) . . ?
C19 N1 C12 119.0(3) . . ?
O2 C1 O1 124.8(4) . . ?
O2 C1 C2 118.6(4) . . ?
O1 C1 C2 116.6(3) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 120.0(4) . . ?
C3 C2 C1 120.7(3) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 N1 120.3(3) . . ?
C4 C5 N1 120.6(3) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C2 C7 C6 119.9(4) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
O4 C8 O3 128.5(4) . . ?
O4 C8 C9 114.8(3) . . ?
O3 C8 C9 116.7(3) . . ?
C14 C9 C10 118.9(3) . . ?
C14 C9 C8 120.9(3) . . ?
C10 C9 C8 120.2(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 N1 120.6(3) . . ?
C13 C12 N1 119.7(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
O5 C15 O6 124.6(4) . . ?
O5 C15 C16 118.9(4) . . ?
O6 C15 C16 116.4(3) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 121.1(3) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 N1 121.3(3) . . ?
C18 C19 N1 119.1(3) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
C1EA N1EA C2EA 112.8(4) . . ?
C1EA N1EA H2NA 108(4) . . ?
C2EA N1EA H2NA 113(4) . . ?
C1EA N1EA H1NA 112(3) . . ?
C2EA N1EA H1NA 111(3) . . ?
H2NA N1EA H1NA 100(5) . . ?
N1EA C1EA H1EA 109.5 . . ?
N1EA C1EA H1EB 109.5 . . ?
H1EA C1EA H1EB 109.5 . . ?
N1EA C1EA H1EC 109.5 . . ?
H1EA C1EA H1EC 109.5 . . ?
H1EB C1EA H1EC 109.5 . . ?
N1EA C2EA H2EA 109.5 . . ?
N1EA C2EA H2EB 109.5 . . ?
H2EA C2EA H2EB 109.5 . . ?
N1EA C2EA H2EC 109.5 . . ?
H2EA C2EA H2EC 109.5 . . ?
H2EB C2EA H2EC 109.5 . . ?
C2EB N1EB C1EB 113.1(5) . . ?
C2EB N1EB H1NB 108.6 . . ?
C1EB N1EB H1NB 107.4 . . ?
C2EB N1EB H2NB 102.3 . . ?
C1EB N1EB H2NB 107.8 . . ?
H1NB N1EB H2NB 117.8 . . ?
N1EB C1EB H1ED 109.5 . . ?
N1EB C1EB H1EE 109.5 . . ?
H1ED C1EB H1EE 109.5 . . ?
N1EB C1EB H1EF 109.5 . . ?
H1ED C1EB H1EF 109.5 . . ?
H1EE C1EB H1EF 109.5 . . ?
N1EB C2EB H2ED 109.5 . . ?
N1EB C2EB H2EE 109.5 . . ?
H2ED C2EB H2EE 109.5 . . ?
N1EB C2EB H2EF 109.5 . . ?
H2ED C2EB H2EF 109.5 . . ?
H2EE C2EB H2EF 109.5 . . ?
C1DA N1DA C2DA 122.0(8) . . ?
C1DA N1DA C3DA 123.9(10) . . ?
C2DA N1DA C3DA 113.7(9) . . ?
N1DA C1DA O1DA 122.7(8) . . ?
N1DA C1DA H1DD 118.6 . . ?
O1DA C1DA H1DD 118.6 . . ?
N1DA C2DA H2DC 109.5 . . ?
N1DA C2DA H2DD 109.5 . . ?
H2DC C2DA H2DD 109.5 . . ?
N1DA C2DA H2DE 109.5 . . ?
H2DC C2DA H2DE 109.5 . . ?
H2DD C2DA H2DE 109.5 . . ?
N1DA C3DA H3DA 109.5 . . ?
N1DA C3DA H3DB 109.5 . . ?
H3DA C3DA H3DB 109.5 . . ?
N1DA C3DA H3DC 109.5 . . ?
H3DA C3DA H3DC 109.5 . . ?
H3DB C3DA H3DC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.107
