# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_zz
_database_code_depnum_ccdc_archive 'CCDC 1821862'
_audit_update_record             
;
2018-02-04 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_audit_creation_date             2016-09-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H15 N3 O2), 0.5(H4 O2)'
_chemical_formula_sum            'C32 H32 N6 O5'
_chemical_formula_weight         580.63
_chemical_absolute_configuration .
_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'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.697(4)
_cell_length_b                   33.356(5)
_cell_length_c                   5.4539(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5402.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1035
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0590 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.8637.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9526
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.836
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                1855
_reflns_number_total             2262
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2262
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1-H1B
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
4.a Free rotating group:
 O3(H3A,H3B)
4.b Rotating group:
 N1(H1A)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B)
4.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C12(H12), C9(H9), C3(H3), C10(H10), C4(H4), C11(H11), C2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_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
O2 O 0.44217(7) 0.63272(7) -0.1272(4) 0.0332(6) Uani 1 1 d . . . . .
O1 O 0.34560(8) 0.74402(7) 0.6582(5) 0.0371(6) Uani 1 1 d . . . . .
O3 O 0.2500 0.7500 0.5445(8) 0.0447(10) Uani 1 2 d S T P . .
H3A H 0.2756 0.7451 0.6074 0.067 Uiso 0.5 1 d G . . . .
H3B H 0.2296 0.7388 0.6296 0.067 Uiso 0.5 1 d G . . . .
N2 N 0.38244(8) 0.69290(8) 0.4684(5) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.3866 0.6668 0.4701 0.030 Uiso 1 1 calc R . . . .
N3 N 0.40825(9) 0.62472(8) 0.2391(6) 0.0291(7) Uani 1 1 d . . . . .
N1 N 0.30274(10) 0.72957(9) 1.0752(6) 0.0373(8) Uani 1 1 d D . . . .
H1A H 0.3198 0.7439 0.9798 0.045 Uiso 1 1 d GR . . . .
C14 C 0.42527(10) 0.64867(10) 0.0823(6) 0.0244(8) Uani 1 1 d . . . . .
C13 C 0.42870(10) 0.69244(9) 0.1028(7) 0.0242(7) Uani 1 1 d . . . . .
C7 C 0.35261(9) 0.70742(10) 0.6358(6) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.40755(9) 0.71427(10) 0.2929(6) 0.0227(7) Uani 1 1 d . . . . .
C5 C 0.30395(10) 0.69035(10) 0.9975(7) 0.0279(8) Uani 1 1 d . . . . .
C1 C 0.32594(10) 0.63667(9) 0.7226(7) 0.0295(8) Uani 1 1 d . . . . .
H1 H 0.3418 0.6277 0.5817 0.035 Uiso 1 1 calc R . . . .
C6 C 0.32797(10) 0.67764(9) 0.7859(6) 0.0251(8) Uani 1 1 d . . . . .
C12 C 0.45387(9) 0.71305(10) -0.0731(6) 0.0283(8) Uani 1 1 d . . . . .
H12 H 0.4683 0.6984 -0.2004 0.034 Uiso 1 1 calc R . . . .
C9 C 0.41241(10) 0.75578(10) 0.3008(6) 0.0282(8) Uani 1 1 d . . . . .
H9 H 0.3987 0.7707 0.4293 0.034 Uiso 1 1 calc R . . . .
C3 C 0.27861(11) 0.62212(11) 1.0644(7) 0.0343(9) Uani 1 1 d . . . . .
H3 H 0.2617 0.6035 1.1585 0.041 Uiso 1 1 calc R . . . .
C10 C 0.43718(10) 0.77549(11) 0.1217(8) 0.0317(8) Uani 1 1 d . . . . .
H10 H 0.4397 0.8039 0.1276 0.038 Uiso 1 1 calc R . . . .
C4 C 0.28005(10) 0.66151(10) 1.1324(7) 0.0328(9) Uani 1 1 d . . . . .
H4 H 0.2644 0.6697 1.2757 0.039 Uiso 1 1 calc R . . . .
C11 C 0.45824(10) 0.75458(10) -0.0654(6) 0.0297(8) Uani 1 1 d . . . . .
H11 H 0.4754 0.7683 -0.1862 0.036 Uiso 1 1 calc R . . . .
C16 C 0.41328(12) 0.58381(10) 0.1411(7) 0.0362(9) Uani 1 1 d . . . . .
H16A H 0.3835 0.5709 0.1187 0.043 Uiso 1 1 calc R . . . .
H16B H 0.4318 0.5671 0.2522 0.043 Uiso 1 1 calc R . . . .
C2 C 0.30184(11) 0.60933(11) 0.8576(7) 0.0342(9) Uani 1 1 d . . . . .
H2A H 0.3011 0.5819 0.8101 0.041 Uiso 1 1 calc R . . . .
C15 C 0.43683(13) 0.58975(10) -0.1047(8) 0.0407(10) Uani 1 1 d . . . . .
H15A H 0.4665 0.5762 -0.1062 0.049 Uiso 1 1 calc R . . . .
H15B H 0.4183 0.5790 -0.2405 0.049 Uiso 1 1 calc R . . . .
H1B H 0.2849(14) 0.7286(8) 1.239(6) 0.103(19) Uiso 1 1 d 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
O2 C14 1.357(4) . ?
O2 C15 1.447(4) . ?
O1 C7 1.244(3) . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8492 . ?
N2 H2 0.8800 . ?
N2 C7 1.361(4) . ?
N2 C8 1.407(4) . ?
N3 C14 1.275(4) . ?
N3 C16 1.473(4) . ?
N1 H1A 0.8708 . ?
N1 C5 1.375(4) . ?
N1 H1B 1.04(2) . ?
C14 C13 1.468(4) . ?
C13 C8 1.414(5) . ?
C13 C12 1.397(5) . ?
C7 C6 1.481(5) . ?
C8 C9 1.393(4) . ?
C5 C6 1.422(5) . ?
C5 C4 1.404(5) . ?
C1 H1 0.9500 . ?
C1 C6 1.411(4) . ?
C1 C2 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(5) . ?
C3 C2 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.525(5) . ?
C2 H2A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
C14 O2 C15 106.0(3) . . ?
H3A O3 H3B 109.4 . . ?
C7 N2 H2 115.8 . . ?
C7 N2 C8 128.4(3) . . ?
C8 N2 H2 115.8 . . ?
C14 N3 C16 107.3(3) . . ?
H1A N1 H1B 145.9 . . ?
C5 N1 H1A 108.9 . . ?
C5 N1 H1B 104.3(15) . . ?
O2 C14 C13 115.4(3) . . ?
N3 C14 O2 117.8(3) . . ?
N3 C14 C13 126.9(3) . . ?
C8 C13 C14 122.5(3) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C8 119.2(3) . . ?
O1 C7 N2 121.6(3) . . ?
O1 C7 C6 121.4(3) . . ?
N2 C7 C6 117.0(3) . . ?
N2 C8 C13 118.2(3) . . ?
C9 C8 N2 122.5(3) . . ?
C9 C8 C13 119.2(3) . . ?
N1 C5 C6 123.2(3) . . ?
N1 C5 C4 118.5(3) . . ?
C4 C5 C6 118.3(3) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.3(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 122.4(3) . . ?
C1 C6 C5 117.8(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C5 C4 H4 118.9 . . ?
C3 C4 C5 122.2(4) . . ?
C3 C4 H4 118.9 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
N3 C16 H16A 110.9 . . ?
N3 C16 H16B 110.9 . . ?
N3 C16 C15 104.2(3) . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
O2 C15 C16 104.7(3) . . ?
O2 C15 H15A 110.8 . . ?
O2 C15 H15B 110.8 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?

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
O2 C14 C13 C8 171.4(3) . . . . ?
O2 C14 C13 C12 -8.5(4) . . . . ?
O1 C7 C6 C5 -15.1(5) . . . . ?
O1 C7 C6 C1 162.7(3) . . . . ?
N2 C7 C6 C5 166.4(3) . . . . ?
N2 C7 C6 C1 -15.8(4) . . . . ?
N2 C8 C9 C10 -179.3(3) . . . . ?
N3 C14 C13 C8 -8.5(5) . . . . ?
N3 C14 C13 C12 171.5(3) . . . . ?
N3 C16 C15 O2 -1.2(4) . . . . ?
N1 C5 C6 C7 -1.0(5) . . . . ?
N1 C5 C6 C1 -178.9(3) . . . . ?
N1 C5 C4 C3 178.4(3) . . . . ?
C14 O2 C15 C16 1.8(3) . . . . ?
C14 N3 C16 C15 0.0(4) . . . . ?
C14 C13 C8 N2 0.2(4) . . . . ?
C14 C13 C8 C9 179.8(3) . . . . ?
C14 C13 C12 C11 179.6(3) . . . . ?
C13 C8 C9 C10 1.0(4) . . . . ?
C13 C12 C11 C10 0.2(5) . . . . ?
C7 N2 C8 C13 -166.1(3) . . . . ?
C7 N2 C8 C9 14.3(5) . . . . ?
C8 N2 C7 O1 -3.4(5) . . . . ?
C8 N2 C7 C6 175.1(3) . . . . ?
C8 C13 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C6 C5 C4 C3 -1.1(5) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C12 C13 C8 N2 -179.9(3) . . . . ?
C12 C13 C8 C9 -0.2(4) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C4 C5 C6 C7 178.5(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C3 C2 C1 -0.3(5) . . . . ?
C16 N3 C14 O2 1.3(4) . . . . ?
C16 N3 C14 C13 -178.8(3) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C15 O2 C14 N3 -2.1(4) . . . . ?
C15 O2 C14 C13 178.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_mo_2017795_0m
_database_code_depnum_ccdc_archive 'CCDC 1821863'
_audit_update_record             
;
2018-02-04 deposited with the CCDC.
2018-05-14 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            'C22 H20 N4 O2'
_chemical_formula_weight         372.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   12.646(2)
_cell_length_b                   8.4619(16)
_cell_length_c                   17.452(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.459(5)
_cell_angle_gamma                90
_cell_volume                     1867.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17022
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.167
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8399
_reflns_number_gt                4291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8399
_refine_ls_number_parameters     510
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.975
_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
O1 O 0.3592(3) 0.4514(4) 0.01270(18) 0.0508(10) Uani 1 1 d . U . . .
O2 O 0.0652(3) 0.1030(4) 0.25535(19) 0.0520(10) Uani 1 1 d . U . . .
O3 O 0.5503(3) 0.1330(5) 0.2540(2) 0.0575(10) Uani 1 1 d . U . . .
O4 O 0.8614(3) 0.4832(5) 0.48889(19) 0.0550(10) Uani 1 1 d . U . . .
N2 N 0.2839(3) 0.3427(5) 0.1170(2) 0.0416(10) Uani 1 1 d . U . . .
H2 H 0.2904 0.3317 0.1658 0.050 Uiso 1 1 calc DR U . . .
N6 N 0.7756(3) 0.3822(5) 0.3855(2) 0.0431(11) Uani 1 1 d . U . . .
H6A H 0.7772 0.3755 0.3363 0.052 Uiso 1 1 calc R U . . .
N5 N 0.6982(3) 0.2809(5) 0.2517(2) 0.0465(11) Uani 1 1 d . U . . .
N3 N 0.2244(3) 0.2236(5) 0.2525(2) 0.0457(11) Uani 1 1 d . U . . .
C11 C 0.3585(4) 0.4344(6) 0.0832(3) 0.0357(11) Uani 1 1 d . U . . .
N1 N 0.5271(4) 0.6343(6) 0.0245(2) 0.0589(13) Uani 1 1 d . U . . .
H1A H 0.5789 0.5788 0.0070 0.071 Uiso 1 1 d R U . . .
H1B H 0.4693 0.6065 0.0015 0.071 Uiso 1 1 d R U . . .
C12 C 0.4383(4) 0.5090(5) 0.1336(3) 0.0335(11) Uani 1 1 d . U . . .
C35 C 1.0174(4) 0.6305(6) 0.3940(3) 0.0419(12) Uani 1 1 d . U . . .
C14 C 0.5107(4) 0.5650(6) 0.2607(3) 0.0387(12) Uani 1 1 d . U . . .
H14 H 0.5074 0.5507 0.3135 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6890(4) 0.3068(6) 0.4214(3) 0.0442(13) Uani 1 1 d . U . . .
C17 C 0.5180(4) 0.6050(6) 0.1013(3) 0.0385(12) Uani 1 1 d . U . . .
C10 C 0.1977(4) 0.2634(6) 0.0832(3) 0.0400(12) Uani 1 1 d . U . . .
C27 C 0.6158(4) 0.2242(6) 0.3750(3) 0.0439(13) Uani 1 1 d . U . . .
N7 N 1.0234(4) 0.6739(7) 0.4704(2) 0.0682(15) Uani 1 1 d . U . . .
H7A H 1.0397 0.7724 0.4733 0.082 Uiso 1 1 d R U . . .
H7B H 0.9626 0.6588 0.4909 0.082 Uiso 1 1 d R U . . .
C37 C 1.0939(4) 0.6509(6) 0.2672(3) 0.0386(11) Uani 1 1 d . U . . .
C5 C 0.1284(4) 0.1805(6) 0.1318(3) 0.0402(12) Uani 1 1 d . U . . .
C18 C 0.6683(4) 0.7437(6) 0.2785(3) 0.0390(12) Uani 1 1 d . U . . .
N4 N 0.6400(4) 0.7697(6) 0.3524(3) 0.0641(14) Uani 1 1 d . U . . .
C33 C 0.8558(4) 0.4630(6) 0.4185(3) 0.0400(12) Uani 1 1 d . U . . .
C36 C 1.0919(4) 0.6897(6) 0.3438(3) 0.0454(13) Uani 1 1 d . U . . .
H36 H 1.1429 0.7590 0.3627 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1444(4) 0.1734(6) 0.2148(3) 0.0407(12) Uani 1 1 d . U . . .
C13 C 0.4384(4) 0.4924(6) 0.2135(3) 0.0377(12) Uani 1 1 d . U . . .
H13 H 0.3869 0.4290 0.2356 0.045 Uiso 1 1 calc DR U . . .
C16 C 0.5912(4) 0.6782(6) 0.1508(3) 0.0398(12) Uani 1 1 d . U . . .
H16 H 0.6434 0.7416 0.1295 0.048 Uiso 1 1 calc R U . . .
C8 C 1.2593(4) 0.7950(6) 0.2472(3) 0.0421(13) Uani 1 1 d . U . . .
H8 H 1.2701 0.7946 0.3000 0.051 Uiso 1 1 calc R U . . .
C38 C 1.0185(4) 0.5418(6) 0.2395(3) 0.0427(13) Uani 1 1 d . U . . .
H38 H 1.0194 0.5104 0.1885 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6274(4) 0.2170(6) 0.2916(3) 0.0445(13) Uani 1 1 d . U . . .
C39 C 0.9440(4) 0.4825(6) 0.2880(3) 0.0407(12) Uani 1 1 d . U . . .
H39 H 0.8946 0.4113 0.2686 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9387(4) 0.5244(6) 0.3665(3) 0.0393(12) Uani 1 1 d . U . . .
C15 C 0.5894(4) 0.6604(6) 0.2295(3) 0.0375(11) Uani 1 1 d . U . . .
C24 C 0.6751(4) 0.2462(6) 0.1698(3) 0.0476(13) Uani 1 1 d . U . . .
H24 H 0.6530 0.3438 0.1440 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2091(4) 0.1781(6) 0.3337(3) 0.0477(13) Uani 1 1 d . U . . .
H2A H 0.2540 0.0868 0.3456 0.057 Uiso 1 1 calc R U . . .
C40 C 1.1734(4) 0.7236(6) 0.2153(3) 0.0436(13) Uani 1 1 d . U . . .
C9 C 0.1784(4) 0.2638(7) 0.0050(3) 0.0527(14) Uani 1 1 d . U . . .
H9 H 0.2225 0.3200 -0.0275 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7633(4) 0.7935(7) 0.2498(3) 0.0450(13) Uani 1 1 d . U . . .
H19 H 0.7810 0.7730 0.1992 0.054 Uiso 1 1 calc R U . . .
N41 N 1.1535(4) 0.7206(6) 0.1378(3) 0.0741(16) Uani 1 1 d . U . . .
C25 C 0.5808(4) 0.1338(7) 0.1745(3) 0.0535(14) Uani 1 1 d . U . . .
H25A H 0.5230 0.1709 0.1423 0.064 Uiso 1 1 calc R U . . .
H25B H 0.6007 0.0285 0.1580 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0926(4) 0.1267(7) 0.3351(3) 0.0527(14) Uani 1 1 d . U . . .
H3A H 0.0842 0.0296 0.3640 0.063 Uiso 1 1 calc R U . . .
H3B H 0.0487 0.2080 0.3577 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6752(4) 0.3100(8) 0.5003(3) 0.0602(16) Uani 1 1 d . U . . .
H31 H 0.7228 0.3645 0.5314 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8314(5) 0.8737(7) 0.2969(4) 0.0648(17) Uani 1 1 d . U . . .
H20 H 0.8962 0.9079 0.2783 0.078 Uiso 1 1 calc R U . . .
C44 C 1.3290(4) 0.8668(7) 0.1997(4) 0.0706(18) Uani 1 1 d . U . . .
H44 H 1.3889 0.9146 0.2205 0.085 Uiso 1 1 calc R U . . .
C7 C 0.0255(4) 0.0984(8) 0.0219(3) 0.0636(17) Uani 1 1 d . U . . .
H7 H -0.0318 0.0436 0.0012 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0435(4) 0.0983(7) 0.0996(3) 0.0533(15) Uani 1 1 d . U . . .
H6 H -0.0018 0.0424 0.1313 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7105(6) 0.8494(8) 0.3973(4) 0.0750(19) Uani 1 1 d . U . . .
H22 H 0.6933 0.8673 0.4483 0.090 Uiso 1 1 calc R U . . .
C23 C 0.7694(4) 0.1789(7) 0.1296(3) 0.0646(17) Uani 1 1 d . U . . .
H23A H 0.8257 0.2551 0.1300 0.097 Uiso 1 1 calc R U . . .
H23B H 0.7505 0.1540 0.0776 0.097 Uiso 1 1 calc R U . . .
H23C H 0.7923 0.0847 0.1554 0.097 Uiso 1 1 calc R U . . .
C21 C 0.8046(6) 0.9042(8) 0.3715(4) 0.0750(19) Uani 1 1 d . U . . .
H21 H 0.8498 0.9609 0.4035 0.090 Uiso 1 1 calc R U . . .
C0AA C 0.0928(4) 0.1801(8) -0.0249(3) 0.0658(18) Uani 1 1 d . U . . .
H0AA H 0.0810 0.1796 -0.0776 0.079 Uiso 1 1 calc R U . . .
C1 C 0.2363(5) 0.3118(7) 0.3880(3) 0.0653(17) Uani 1 1 d . U . . .
H1C H 0.3098 0.3382 0.3831 0.098 Uiso 1 1 calc R U . . .
H1D H 0.2225 0.2795 0.4397 0.098 Uiso 1 1 calc R U . . .
H1E H 0.1939 0.4026 0.3757 0.098 Uiso 1 1 calc R U . . .
C42 C 1.2272(7) 0.7952(9) 0.0921(4) 0.083(2) Uani 1 1 d . U . . .
H42 H 1.2179 0.7941 0.0391 0.100 Uiso 1 1 calc R U . . .
C30 C 0.5902(5) 0.2317(8) 0.5326(4) 0.076(2) Uani 1 1 d . U . . .
H30 H 0.5822 0.2327 0.5856 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5315(4) 0.1493(8) 0.4098(3) 0.0617(16) Uani 1 1 d . U . . .
H28 H 0.4827 0.0952 0.3796 0.074 Uiso 1 1 calc R U . . .
C43 C 1.3134(6) 0.8706(8) 0.1228(5) 0.086(2) Uani 1 1 d . U . . .
H43 H 1.3606 0.9236 0.0913 0.103 Uiso 1 1 calc R U . . .
C29 C 0.5179(5) 0.1529(9) 0.4880(4) 0.078(2) Uani 1 1 d . U . . .
H29 H 0.4604 0.1025 0.5102 0.093 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
O1 C11 1.239(5) . ?
O2 C4 1.368(5) . ?
O2 C3 1.445(6) . ?
O3 C26 1.369(6) . ?
O3 C25 1.443(6) . ?
O4 C33 1.242(5) . ?
N2 C11 1.360(6) . ?
N2 C10 1.406(6) . ?
N2 H2 0.8600 . ?
N6 C33 1.349(6) . ?
N6 C32 1.418(6) . ?
N6 H6A 0.8600 . ?
N5 C26 1.260(6) . ?
N5 C24 1.486(6) . ?
N3 C4 1.275(6) . ?
N3 C2 1.482(6) . ?
C11 C12 1.475(7) . ?
N1 C17 1.369(5) . ?
N1 H1A 0.8641 . ?
N1 H1B 0.8639 . ?
C12 C13 1.402(6) . ?
C12 C17 1.415(6) . ?
C35 N7 1.383(6) . ?
C35 C36 1.386(7) . ?
C35 C34 1.422(7) . ?
C14 C13 1.371(6) . ?
C14 C15 1.396(6) . ?
C14 H14 0.9300 . ?
C32 C31 1.390(7) . ?
C32 C27 1.410(7) . ?
C17 C16 1.405(7) . ?
C10 C9 1.383(6) . ?
C10 C5 1.412(7) . ?
C27 C28 1.386(7) . ?
C27 C26 1.466(7) . ?
N7 H7A 0.8604 . ?
N7 H7B 0.8605 . ?
C37 C36 1.377(6) . ?
C37 C38 1.410(7) . ?
C37 C40 1.491(7) . ?
C5 C6 1.394(7) . ?
C5 C4 1.463(7) . ?
C18 N4 1.360(6) . ?
C18 C19 1.371(7) . ?
C18 C15 1.486(7) . ?
N4 C22 1.361(8) . ?
C33 C34 1.486(7) . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C16 C15 1.382(6) . ?
C16 H16 0.9300 . ?
C8 C40 1.358(7) . ?
C8 C44 1.358(7) . ?
C8 H8 0.9300 . ?
C38 C39 1.367(7) . ?
C38 H38 0.9300 . ?
C39 C34 1.416(6) . ?
C39 H39 0.9300 . ?
C24 C23 1.501(7) . ?
C24 C25 1.528(7) . ?
C24 H24 0.9800 . ?
C2 C1 1.514(7) . ?
C2 C3 1.537(7) . ?
C2 H2A 0.9800 . ?
C40 N41 1.374(7) . ?
C9 C0AA 1.392(7) . ?
C9 H9 0.9300 . ?
C19 C20 1.366(8) . ?
C19 H19 0.9300 . ?
N41 C42 1.384(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C31 C30 1.386(8) . ?
C31 H31 0.9300 . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C44 C43 1.355(9) . ?
C44 H44 0.9300 . ?
C7 C0AA 1.371(8) . ?
C7 C6 1.373(7) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C22 C21 1.358(9) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21 0.9300 . ?
C0AA H0AA 0.9300 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C42 C43 1.369(10) . ?
C42 H42 0.9300 . ?
C30 C29 1.370(9) . ?
C30 H30 0.9300 . ?
C28 C29 1.377(8) . ?
C28 H28 0.9300 . ?
C43 H43 0.9300 . ?
C29 H29 0.9300 . ?

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
C4 O2 C3 105.5(4) . . ?
C26 O3 C25 105.3(4) . . ?
C11 N2 C10 129.0(4) . . ?
C11 N2 H2 115.5 . . ?
C10 N2 H2 115.5 . . ?
C33 N6 C32 128.3(4) . . ?
C33 N6 H6A 115.8 . . ?
C32 N6 H6A 115.8 . . ?
C26 N5 C24 108.1(4) . . ?
C4 N3 C2 107.3(4) . . ?
O1 C11 N2 120.5(5) . . ?
O1 C11 C12 122.2(4) . . ?
N2 C11 C12 117.3(4) . . ?
C17 N1 H1A 108.6 . . ?
C17 N1 H1B 109.2 . . ?
H1A N1 H1B 109.1 . . ?
C13 C12 C17 117.3(4) . . ?
C13 C12 C11 123.1(4) . . ?
C17 C12 C11 119.6(4) . . ?
N7 C35 C36 118.8(5) . . ?
N7 C35 C34 121.8(5) . . ?
C36 C35 C34 119.5(4) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C31 C32 C27 119.4(5) . . ?
C31 C32 N6 122.2(5) . . ?
C27 C32 N6 118.4(4) . . ?
N1 C17 C16 117.4(4) . . ?
N1 C17 C12 124.1(5) . . ?
C16 C17 C12 118.5(4) . . ?
C9 C10 N2 122.9(5) . . ?
C9 C10 C5 119.2(5) . . ?
N2 C10 C5 117.9(4) . . ?
C28 C27 C32 118.6(5) . . ?
C28 C27 C26 120.0(5) . . ?
C32 C27 C26 121.4(5) . . ?
C35 N7 H7A 109.0 . . ?
C35 N7 H7B 108.6 . . ?
H7A N7 H7B 109.4 . . ?
C36 C37 C38 118.1(5) . . ?
C36 C37 C40 120.6(5) . . ?
C38 C37 C40 121.3(4) . . ?
C6 C5 C10 119.0(5) . . ?
C6 C5 C4 118.6(5) . . ?
C10 C5 C4 122.3(4) . . ?
N4 C18 C19 122.3(5) . . ?
N4 C18 C15 116.3(4) . . ?
C19 C18 C15 121.4(5) . . ?
C18 N4 C22 116.8(5) . . ?
O4 C33 N6 121.9(5) . . ?
O4 C33 C34 121.4(5) . . ?
N6 C33 C34 116.6(4) . . ?
C37 C36 C35 123.1(5) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N3 C4 O2 117.4(4) . . ?
N3 C4 C5 126.9(4) . . ?
O2 C4 C5 115.7(4) . . ?
C14 C13 C12 123.2(4) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C16 C17 123.1(5) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C40 C8 C44 118.0(6) . . ?
C40 C8 H8 121.0 . . ?
C44 C8 H8 121.0 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N5 C26 O3 117.7(5) . . ?
N5 C26 C27 127.4(5) . . ?
O3 C26 C27 114.9(5) . . ?
C38 C39 C34 123.1(5) . . ?
C38 C39 H39 118.5 . . ?
C34 C39 H39 118.5 . . ?
C39 C34 C35 116.5(5) . . ?
C39 C34 C33 122.8(5) . . ?
C35 C34 C33 120.6(4) . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 C18 120.3(4) . . ?
C14 C15 C18 121.8(4) . . ?
N5 C24 C23 112.0(4) . . ?
N5 C24 C25 102.7(4) . . ?
C23 C24 C25 114.3(5) . . ?
N5 C24 H24 109.2 . . ?
C23 C24 H24 109.2 . . ?
C25 C24 H24 109.2 . . ?
N3 C2 C1 111.9(4) . . ?
N3 C2 C3 102.8(4) . . ?
C1 C2 C3 114.5(5) . . ?
N3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C8 C40 N41 123.4(5) . . ?
C8 C40 C37 118.4(5) . . ?
N41 C40 C37 118.1(5) . . ?
C10 C9 C0AA 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C0AA C9 H9 120.0 . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C40 N41 C42 116.1(6) . . ?
O3 C25 C24 105.6(4) . . ?
O3 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
O2 C3 C2 104.2(4) . . ?
O2 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
O2 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C43 C44 C8 121.7(7) . . ?
C43 C44 H44 119.2 . . ?
C8 C44 H44 119.2 . . ?
C0AA C7 C6 119.3(5) . . ?
C0AA C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C21 C22 N4 123.4(6) . . ?
C21 C22 H22 118.3 . . ?
N4 C22 H22 118.3 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C21 C20 118.3(7) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C7 C0AA C9 121.2(5) . . ?
C7 C0AA H0AA 119.4 . . ?
C9 C0AA H0AA 119.4 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C43 C42 N41 121.6(7) . . ?
C43 C42 H42 119.2 . . ?
N41 C42 H42 119.2 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C28 C27 121.8(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.042

