# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_salalen_FeCl_bis_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1858978'
_audit_update_record             
;
2018-07-29 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H50 Cl Fe N2 O2'
_chemical_formula_weight         598.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.283(6)
_cell_length_b                   9.770(9)
_cell_length_c                   19.505(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.56(3)
_cell_angle_gamma                90
_cell_volume                     3287(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9365
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      72.35

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    4.648
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS-2014/5, Bruker 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50384
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.542
_diffrn_reflns_theta_max         72.791
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6369
_reflns_number_gt                5874
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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)+(0.0483P)²+0.8508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6369
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_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
Fe1 Fe 0.55556(2) 0.76024(2) 0.56139(2) 0.02884(9) Uani 1 1 d . . . . .
Cl1 Cl 0.59682(3) 0.97671(4) 0.56700(2) 0.05479(13) Uani 1 1 d . . . . .
O2 O 0.59527(6) 0.64098(11) 0.62846(5) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.61939(6) 0.69921(12) 0.49102(5) 0.0382(2) Uani 1 1 d . . . . .
N1 N 0.46392(7) 0.69150(13) 0.49760(6) 0.0326(3) Uani 1 1 d . . . . .
N2 N 0.45287(7) 0.80087(13) 0.62798(6) 0.0352(3) Uani 1 1 d . . . . .
C5 C 0.53150(8) 0.69200(15) 0.39199(7) 0.0322(3) Uani 1 1 d . . . . .
C6 C 0.60740(8) 0.70130(14) 0.42356(7) 0.0309(3) Uani 1 1 d . . . . .
C21 C 0.59780(8) 0.65948(15) 0.69749(7) 0.0322(3) Uani 1 1 d . . . . .
C4 C 0.51884(9) 0.69352(16) 0.31951(8) 0.0375(3) Uani 1 1 d . . . . .
H4 H 0.4685 0.6862 0.3000 0.045 Uiso 1 1 calc R U . . .
C3 C 0.57895(10) 0.70550(16) 0.27758(8) 0.0388(3) Uani 1 1 d . . . . .
C23 C 0.66392(9) 0.66613(16) 0.80950(8) 0.0375(3) Uani 1 1 d . . . . .
H23 H 0.7092 0.6551 0.8372 0.045 Uiso 1 1 calc R U . . .
C1 C 0.67096(9) 0.70895(15) 0.38077(8) 0.0348(3) Uani 1 1 d . . . . .
C22 C 0.66737(8) 0.64555(15) 0.73863(7) 0.0338(3) Uani 1 1 d . . . . .
C15 C 0.46502(8) 0.67912(16) 0.43188(7) 0.0346(3) Uani 1 1 d . . . . .
H15 H 0.4180 0.6599 0.4080 0.042 Uiso 1 1 calc R U . . .
C2 C 0.65365(10) 0.71197(17) 0.31026(8) 0.0394(3) Uani 1 1 d . . . . .
H2 H 0.6951 0.7189 0.2823 0.047 Uiso 1 1 calc R U . . .
C20 C 0.52865(9) 0.69055(16) 0.72731(7) 0.0355(3) Uani 1 1 d . . . . .
C25 C 0.52931(10) 0.71337(18) 0.79789(8) 0.0405(3) Uani 1 1 d . . . . .
H25 H 0.4833 0.7369 0.8172 0.049 Uiso 1 1 calc R U . . .
C17 C 0.38220(9) 0.78664(19) 0.58101(8) 0.0436(4) Uani 1 1 d . . . . .
H17A H 0.3726 0.8721 0.5566 0.052 Uiso 1 1 calc R U . . .
H17B H 0.3379 0.7682 0.6078 0.052 Uiso 1 1 calc R U . . .
C24 C 0.59696(9) 0.70197(17) 0.84053(8) 0.0392(3) Uani 1 1 d . . . . .
C16 C 0.39053(8) 0.67252(19) 0.52974(8) 0.0418(4) Uani 1 1 d . . . . .
H16A H 0.3901 0.5846 0.5528 0.050 Uiso 1 1 calc R U . . .
H16B H 0.3477 0.6749 0.4951 0.050 Uiso 1 1 calc R U . . .
C26 C 0.74329(9) 0.60924(17) 0.70633(8) 0.0400(3) Uani 1 1 d . . . . .
C19 C 0.45472(9) 0.69225(17) 0.68204(8) 0.0373(3) Uani 1 1 d . . . . .
H19A H 0.4481 0.6037 0.6599 0.045 Uiso 1 1 calc R U . . .
H19B H 0.4113 0.7060 0.7105 0.045 Uiso 1 1 calc R U . . .
C11 C 0.56881(12) 0.7114(2) 0.19861(8) 0.0483(4) Uani 1 1 d . . . . .
C7 C 0.75453(9) 0.71600(19) 0.41229(9) 0.0443(4) Uani 1 1 d . . . . .
C27 C 0.73288(11) 0.4773(2) 0.66398(11) 0.0572(5) Uani 1 1 d . . . . .
H27A H 0.7140 0.4058 0.6923 0.086 Uiso 1 1 calc R U . . .
H27B H 0.7818 0.4505 0.6474 0.086 Uiso 1 1 calc R U . . .
H27C H 0.6963 0.4930 0.6257 0.086 Uiso 1 1 calc R U . . .
C28 C 0.81009(10) 0.5846(2) 0.76085(10) 0.0552(5) Uani 1 1 d . . . . .
H28A H 0.8212 0.6680 0.7856 0.083 Uiso 1 1 calc R U . . .
H28B H 0.8554 0.5557 0.7387 0.083 Uiso 1 1 calc R U . . .
H28C H 0.7954 0.5149 0.7922 0.083 Uiso 1 1 calc R U . . .
C8 C 0.81319(11) 0.7185(3) 0.35655(12) 0.0638(5) Uani 1 1 d . . . . .
H8A H 0.8077 0.6369 0.3293 0.096 Uiso 1 1 calc R U . . .
H8B H 0.8648 0.7230 0.3777 0.096 Uiso 1 1 calc R U . . .
H8C H 0.8038 0.7972 0.3277 0.096 Uiso 1 1 calc R U . . .
C30 C 0.59492(11) 0.7279(2) 0.91840(9) 0.0493(4) Uani 1 1 d . . . . .
C18 C 0.45173(13) 0.93618(19) 0.66200(10) 0.0569(5) Uani 1 1 d . . . . .
H18A H 0.4973 0.9461 0.6923 0.085 Uiso 1 1 calc R U . . .
H18B H 0.4064 0.9432 0.6879 0.085 Uiso 1 1 calc R U . . .
H18C H 0.4507 1.0070 0.6279 0.085 Uiso 1 1 calc R U . . .
C29 C 0.76722(11) 0.7257(2) 0.65913(10) 0.0512(4) Uani 1 1 d . . . . .
H29A H 0.7249 0.7469 0.6267 0.077 Uiso 1 1 calc R U . . .
H29B H 0.8113 0.6975 0.6350 0.077 Uiso 1 1 calc R U . . .
H29C H 0.7804 0.8053 0.6862 0.077 Uiso 1 1 calc R U . . .
C9 C 0.77287(11) 0.5901(2) 0.45742(11) 0.0614(5) Uani 1 1 d . . . . .
H9A H 0.7379 0.5867 0.4937 0.092 Uiso 1 1 calc R U . . .
H9B H 0.8252 0.5960 0.4768 0.092 Uiso 1 1 calc R U . . .
H9C H 0.7670 0.5087 0.4300 0.092 Uiso 1 1 calc R U . . .
C31 C 0.67484(13) 0.7159(3) 0.95663(10) 0.0659(6) Uani 1 1 d . . . . .
H31A H 0.6955 0.6260 0.9498 0.099 Uiso 1 1 calc R U . . .
H31B H 0.6700 0.7310 1.0048 0.099 Uiso 1 1 calc R U . . .
H31C H 0.7091 0.7831 0.9393 0.099 Uiso 1 1 calc R U . . .
C14 C 0.48390(14) 0.6981(3) 0.17251(10) 0.0779(7) Uani 1 1 d . . . . .
H14A H 0.4631 0.6141 0.1890 0.117 Uiso 1 1 calc R U . . .
H14B H 0.4804 0.6982 0.1232 0.117 Uiso 1 1 calc R U . . .
H14C H 0.4549 0.7739 0.1890 0.117 Uiso 1 1 calc R U . . .
C10 C 0.76605(12) 0.8475(2) 0.45538(11) 0.0638(5) Uani 1 1 d . . . . .
H10A H 0.7555 0.9259 0.4267 0.096 Uiso 1 1 calc R U . . .
H10B H 0.8186 0.8517 0.4744 0.096 Uiso 1 1 calc R U . . .
H10C H 0.7313 0.8468 0.4919 0.096 Uiso 1 1 calc R U . . .
C12 C 0.61336(13) 0.5936(2) 0.16822(10) 0.0637(5) Uani 1 1 d . . . . .
H12A H 0.6676 0.6030 0.1812 0.096 Uiso 1 1 calc R U . . .
H12B H 0.6057 0.5953 0.1191 0.096 Uiso 1 1 calc R U . . .
H12C H 0.5948 0.5082 0.1853 0.096 Uiso 1 1 calc R U . . .
C33 C 0.56349(14) 0.8720(3) 0.93048(11) 0.0726(6) Uani 1 1 d . . . . .
H33A H 0.5970 0.9385 0.9114 0.109 Uiso 1 1 calc R U . . .
H33B H 0.5614 0.8877 0.9789 0.109 Uiso 1 1 calc R U . . .
H33C H 0.5124 0.8802 0.9086 0.109 Uiso 1 1 calc R U . . .
C32 C 0.54139(15) 0.6227(3) 0.94920(10) 0.0794(8) Uani 1 1 d . . . . .
H32A H 0.4911 0.6271 0.9255 0.119 Uiso 1 1 calc R U . . .
H32B H 0.5369 0.6425 0.9970 0.119 Uiso 1 1 calc R U . . .
H32C H 0.5626 0.5327 0.9444 0.119 Uiso 1 1 calc R U . . .
C13 C 0.6009(2) 0.8475(3) 0.17377(11) 0.0846(8) Uani 1 1 d . . . . .
H13A H 0.5723 0.9218 0.1922 0.127 Uiso 1 1 calc R U . . .
H13B H 0.5959 0.8507 0.1245 0.127 Uiso 1 1 calc R U . . .
H13C H 0.6546 0.8553 0.1891 0.127 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
Fe1 O2 1.8517(13) . ?
Fe1 O1 1.9091(12) . ?
Fe1 N1 2.0647(14) . ?
Fe1 Cl1 2.2325(19) . ?
Fe1 N2 2.2980(14) . ?
O2 C21 1.3566(17) . ?
O1 C6 1.3194(18) . ?
N1 C15 1.2889(19) . ?
N1 C16 1.4612(19) . ?
N2 C18 1.480(2) . ?
N2 C17 1.487(2) . ?
N2 C19 1.495(2) . ?
C5 C6 1.417(2) . ?
C5 C4 1.417(2) . ?
C5 C15 1.433(2) . ?
C6 C1 1.422(2) . ?
C21 C20 1.395(2) . ?
C21 C22 1.410(2) . ?
C4 C3 1.367(2) . ?
C4 H4 0.9300 . ?
C3 C2 1.405(2) . ?
C3 C11 1.540(2) . ?
C23 C24 1.384(2) . ?
C23 C22 1.402(2) . ?
C23 H23 0.9300 . ?
C1 C2 1.390(2) . ?
C1 C7 1.536(2) . ?
C22 C26 1.532(2) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C20 C25 1.394(2) . ?
C20 C19 1.508(2) . ?
C25 C24 1.397(2) . ?
C25 H25 0.9300 . ?
C17 C16 1.511(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C24 C30 1.542(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C26 C27 1.536(3) . ?
C26 C29 1.536(3) . ?
C26 C28 1.539(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C11 C12 1.525(3) . ?
C11 C14 1.528(3) . ?
C11 C13 1.531(3) . ?
C7 C8 1.532(2) . ?
C7 C9 1.534(3) . ?
C7 C10 1.541(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C30 C32 1.530(3) . ?
C30 C33 1.533(3) . ?
C30 C31 1.533(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
O2 Fe1 O1 96.09(6) . . ?
O2 Fe1 N1 117.26(6) . . ?
O1 Fe1 N1 85.47(5) . . ?
O2 Fe1 Cl1 117.27(5) . . ?
O1 Fe1 Cl1 97.70(5) . . ?
N1 Fe1 Cl1 124.64(4) . . ?
O2 Fe1 N2 88.55(5) . . ?
O1 Fe1 N2 164.03(5) . . ?
N1 Fe1 N2 78.83(5) . . ?
Cl1 Fe1 N2 93.68(4) . . ?
C21 O2 Fe1 127.24(10) . . ?
C6 O1 Fe1 130.56(9) . . ?
C15 N1 C16 118.79(12) . . ?
C15 N1 Fe1 124.87(10) . . ?
C16 N1 Fe1 115.89(10) . . ?
C18 N2 C17 109.06(14) . . ?
C18 N2 C19 108.55(14) . . ?
C17 N2 C19 110.42(13) . . ?
C18 N2 Fe1 116.10(11) . . ?
C17 N2 Fe1 105.62(9) . . ?
C19 N2 Fe1 107.01(9) . . ?
C6 C5 C4 120.95(13) . . ?
C6 C5 C15 121.44(13) . . ?
C4 C5 C15 117.60(13) . . ?
O1 C6 C5 121.08(13) . . ?
O1 C6 C1 120.45(13) . . ?
C5 C6 C1 118.44(13) . . ?
O2 C21 C20 117.86(13) . . ?
O2 C21 C22 121.72(13) . . ?
C20 C21 C22 120.41(13) . . ?
C3 C4 C5 121.46(14) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C3 C2 116.33(14) . . ?
C4 C3 C11 123.92(16) . . ?
C2 C3 C11 119.75(15) . . ?
C24 C23 C22 123.74(14) . . ?
C24 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C2 C1 C6 117.08(14) . . ?
C2 C1 C7 122.33(14) . . ?
C6 C1 C7 120.59(13) . . ?
C23 C22 C21 117.41(13) . . ?
C23 C22 C26 121.91(13) . . ?
C21 C22 C26 120.67(13) . . ?
N1 C15 C5 126.42(13) . . ?
N1 C15 H15 116.8 . . ?
C5 C15 H15 116.8 . . ?
C1 C2 C3 125.69(14) . . ?
C1 C2 H2 117.2 . . ?
C3 C2 H2 117.2 . . ?
C25 C20 C21 119.48(14) . . ?
C25 C20 C19 122.10(14) . . ?
C21 C20 C19 118.37(13) . . ?
C20 C25 C24 122.04(15) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
N2 C17 C16 111.62(13) . . ?
N2 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C23 C24 C25 116.85(14) . . ?
C23 C24 C30 122.90(15) . . ?
C25 C24 C30 120.25(15) . . ?
N1 C16 C17 108.14(13) . . ?
N1 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
N1 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C22 C26 C27 109.93(14) . . ?
C22 C26 C29 110.14(14) . . ?
C27 C26 C29 109.03(16) . . ?
C22 C26 C28 112.14(14) . . ?
C27 C26 C28 107.36(15) . . ?
C29 C26 C28 108.14(15) . . ?
N2 C19 C20 113.65(13) . . ?
N2 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N2 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C12 C11 C14 107.70(17) . . ?
C12 C11 C13 109.3(2) . . ?
C14 C11 C13 109.1(2) . . ?
C12 C11 C3 109.36(15) . . ?
C14 C11 C3 112.15(16) . . ?
C13 C11 C3 109.15(16) . . ?
C8 C7 C9 107.31(16) . . ?
C8 C7 C1 111.34(15) . . ?
C9 C7 C1 110.45(14) . . ?
C8 C7 C10 107.76(16) . . ?
C9 C7 C10 109.89(18) . . ?
C1 C7 C10 110.01(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C32 C30 C33 109.1(2) . . ?
C32 C30 C31 107.82(17) . . ?
C33 C30 C31 108.24(17) . . ?
C32 C30 C24 109.12(15) . . ?
C33 C30 C24 109.40(16) . . ?
C31 C30 C24 113.04(16) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.037

