# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_wcq_2_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2091134'
loop_
_audit_author_name
_audit_author_address
'Chunqin Wang'
;Sichuan university
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34 N4 O5'
_chemical_formula_sum            'C33 H34 N4 O5'
_chemical_formula_weight         566.64
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.0103(4)
_cell_length_b                   12.9385(3)
_cell_length_c                   15.5389(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.1040(10)
_cell_angle_gamma                90
_cell_volume                     2815.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.440
_cell_measurement_theta_min      2.810
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0884 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8934.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43768
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4280
_reflns_number_total             6472
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+0.9533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C015, C016
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C015 \\sim C016: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C015) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C015) = Uanis(C2)
4. Others
 Sof(H00L)=Sof(H00M)=Sof(C0)=Sof(H0A)=Sof(H0B)=1-FVAR(1)
 Sof(H00I)=Sof(H00J)=Sof(C014)=Sof(H01L)=Sof(H01M)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(2)
 Sof(C016)=Sof(H01Q)=Sof(H01R)=FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(3)
 Sof(C015)=Sof(H01N)=Sof(H01O)=Sof(H01P)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00U(H00C,H00D), C00W(H00E,H00F), C00Y(H00G,H00H), C00Z(H00I,
 H00J), C00Z(H00L,H00M), C011(H01D,H01E), C014(H01L,H01M), C016(H01Q,H01R),
 C0(H0A,H0B), C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00X(H00X)
5.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C012(H01F,H01G,H01H), C013(H01I,H01J,H01K), C015(H01N,
 H01O,H01P), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.42205(9) 0.64342(9) 0.85194(9) 0.0269(3) Uani 1 1 d . . . . .
O002 O 0.47838(10) 0.84855(10) 0.85967(9) 0.0301(3) Uani 1 1 d . . . . .
O003 O 0.48764(11) 0.33463(10) 0.68818(10) 0.0355(4) Uani 1 1 d . . . . .
O004 O 0.65123(11) 0.45965(11) 0.51630(10) 0.0405(4) Uani 1 1 d . . . . .
N005 N 0.46469(10) 0.40372(11) 0.87687(10) 0.0210(3) Uani 1 1 d . . . . .
N006 N 0.33422(10) 0.42385(11) 0.75600(10) 0.0220(3) Uani 1 1 d . . . . .
O007 O 0.70356(12) 0.93580(12) 0.74151(12) 0.0506(4) Uani 1 1 d . . . . .
N008 N 0.56646(11) 0.39753(12) 0.59934(11) 0.0264(4) Uani 1 1 d . . . . .
N009 N 0.58747(11) 0.89216(11) 0.79639(11) 0.0291(4) Uani 1 1 d . . . . .
C00A C 0.47114(12) 0.63490(13) 0.80249(12) 0.0213(4) Uani 1 1 d . . . . .
C00B C 0.31300(13) 0.35304(13) 0.81362(12) 0.0222(4) Uani 1 1 d . . . . .
C00C C 0.42577(13) 0.45166(13) 0.79559(12) 0.0212(4) Uani 1 1 d . . . . .
C00D C 0.52526(13) 0.71495(13) 0.77977(12) 0.0223(4) Uani 1 1 d . . . . .
C00E C 0.52381(13) 0.51321(13) 0.70442(12) 0.0216(4) Uani 1 1 d . . . . .
C00F C 0.39619(13) 0.33958(13) 0.88984(12) 0.0221(4) Uani 1 1 d . . . . .
C00G C 0.47599(12) 0.53213(13) 0.76285(12) 0.0212(4) Uani 1 1 d . . . . .
C00H C 0.57749(12) 0.69366(14) 0.72226(12) 0.0226(4) Uani 1 1 d . . . . .
C00I C 0.52630(13) 0.81977(14) 0.81497(13) 0.0243(4) Uani 1 1 d . . . . .
C00J C 0.57498(13) 0.59443(14) 0.68162(12) 0.0226(4) Uani 1 1 d . . . . .
C00K C 0.40188(14) 0.27229(14) 0.96114(13) 0.0263(4) Uani 1 1 d . . . . .
H00K H 0.4594 0.2625 1.0125 0.032 Uiso 1 1 calc R U . . .
C00L C 0.52417(14) 0.40814(14) 0.66521(13) 0.0257(4) Uani 1 1 d . . . . .
C00M C 0.62367(13) 0.57686(14) 0.62087(13) 0.0262(4) Uani 1 1 d . . . . .
C00N C 0.63492(14) 0.77009(14) 0.70254(13) 0.0279(4) Uani 1 1 d . . . . .
C00O C 0.22923(14) 0.30115(14) 0.80572(13) 0.0264(4) Uani 1 1 d . . . . .
H00O H 0.1718 0.3104 0.7541 0.032 Uiso 1 1 calc R U . . .
C00P C 0.56347(13) 0.41326(15) 0.94099(13) 0.0268(4) Uani 1 1 d . . . . .
H00A H 0.5645 0.4155 1.0050 0.032 Uiso 1 1 calc R U . . .
H00B H 0.5910 0.4788 0.9289 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.23434(14) 0.23538(14) 0.87729(14) 0.0294(4) Uani 1 1 d . . . . .
H00Q H 0.1785 0.1991 0.8750 0.035 Uiso 1 1 calc R U . . .
C00R C 0.61639(14) 0.47558(15) 0.57469(13) 0.0290(4) Uani 1 1 d . . . . .
C00S C 0.67628(14) 0.65486(15) 0.60113(14) 0.0316(5) Uani 1 1 d . . . . .
H00S H 0.7080 0.6431 0.5590 0.038 Uiso 1 1 calc R U . . .
C00T C 0.31872(14) 0.22037(15) 0.95289(14) 0.0301(4) Uani 1 1 d . . . . .
H00T H 0.3190 0.1733 0.9999 0.036 Uiso 1 1 calc R U . . .
C00U C 0.55942(14) 0.29642(15) 0.55351(14) 0.0298(4) Uani 1 1 d . . . . .
H00C H 0.5467 0.3080 0.4872 0.036 Uiso 1 1 calc R U . . .
H00D H 0.5043 0.2583 0.5584 0.036 Uiso 1 1 calc R U . . .
C00V C 0.64593(15) 0.87162(15) 0.74717(14) 0.0332(5) Uani 1 1 d . . . . .
C00W C 0.26803(14) 0.46114(15) 0.66630(13) 0.0306(5) Uani 1 1 d . . . . .
H00E H 0.3011 0.5130 0.6417 0.037 Uiso 1 1 calc R U . . .
H00F H 0.2132 0.4958 0.6753 0.037 Uiso 1 1 calc R U . . .
C00X C 0.68244(14) 0.75045(16) 0.64333(14) 0.0330(5) Uani 1 1 d . . . . .
H00X H 0.7202 0.8033 0.6311 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.64783(14) 0.23014(15) 0.59309(14) 0.0306(4) Uani 1 1 d . . . . .
H00G H 0.6586 0.2140 0.6584 0.037 Uiso 1 1 calc R U . . .
H00H H 0.7040 0.2689 0.5913 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.58952(16) 0.99848(15) 0.83211(16) 0.0382(5) Uani 1 1 d . . . . .
H00I H 0.6563 1.0236 0.8569 0.046 Uiso 0.813(10) 1 calc R U P A 1
H00J H 0.5648 0.9980 0.8832 0.046 Uiso 0.813(10) 1 calc R U P A 1
H00L H 0.6365 1.0403 0.8160 0.046 Uiso 0.187(10) 1 calc R U P A 2
H00M H 0.6099 0.9965 0.9002 0.046 Uiso 0.187(10) 1 calc R U P A 2
C010 C 0.23148(16) 0.37542(18) 0.59696(14) 0.0394(5) Uani 1 1 d . . . . .
H01A H 0.1925 0.4048 0.5371 0.059 Uiso 1 1 calc R U . . .
H01B H 0.1926 0.3279 0.6178 0.059 Uiso 1 1 calc R U . . .
H01C H 0.2856 0.3378 0.5909 0.059 Uiso 1 1 calc R U . . .
C011 C 0.63792(16) 0.13021(16) 0.53933(16) 0.0385(5) Uani 1 1 d . . . . .
H01D H 0.6185 0.1465 0.4728 0.046 Uiso 1 1 calc R U . . .
H01E H 0.5868 0.0878 0.5478 0.046 Uiso 1 1 calc R U . . .
C012 C 0.62337(15) 0.32375(18) 0.93088(16) 0.0427(6) Uani 1 1 d . . . . .
H01F H 0.6227 0.3217 0.8676 0.064 Uiso 1 1 calc R U . . .
H01G H 0.5972 0.2590 0.9445 0.064 Uiso 1 1 calc R U . . .
H01H H 0.6892 0.3323 0.9740 0.064 Uiso 1 1 calc R U . . .
C013 C 0.73005(19) 0.06766(17) 0.56934(19) 0.0508(6) Uani 1 1 d . . . . .
H01I H 0.7200 0.0044 0.5324 0.076 Uiso 1 1 calc R U . . .
H01J H 0.7487 0.0495 0.6347 0.076 Uiso 1 1 calc R U . . .
H01K H 0.7807 0.1088 0.5602 0.076 Uiso 1 1 calc R U . . .
C014 C 0.5297(4) 1.0711(2) 0.7570(3) 0.067(2) Uani 0.813(10) 1 d . . P A 1
H01L H 0.5476 1.0629 0.7020 0.080 Uiso 0.813(10) 1 calc R U P A 1
H01M H 0.5437 1.1433 0.7788 0.080 Uiso 0.813(10) 1 calc R U P A 1
C015 C 0.3549(5) 1.1213(5) 0.6635(7) 0.081(2) Uani 0.746(18) 1 d . U P A 1
H01N H 0.3756 1.1292 0.6108 0.122 Uiso 0.746(18) 1 calc R U P A 1
H01O H 0.3573 1.1884 0.6934 0.122 Uiso 0.746(18) 1 calc R U P A 1
H01P H 0.2893 1.0948 0.6420 0.122 Uiso 0.746(18) 1 calc R U P A 1
C016 C 0.4170(4) 1.0498(4) 0.7285(4) 0.0686(18) Uani 0.627(9) 1 d . U P A 1
H01Q H 0.4032 0.9794 0.7020 0.082 Uiso 0.627(9) 1 calc R U P A 1
H01R H 0.4014 1.0507 0.7852 0.082 Uiso 0.627(9) 1 calc R U P A 1
C0 C 0.4780(16) 1.0553(10) 0.7860(14) 0.056(6) Uani 0.187(10) 1 d . . P A 2
H0A H 0.4288 1.0112 0.7963 0.067 Uiso 0.187(10) 1 calc R U P A 2
H0B H 0.4777 1.1239 0.8141 0.067 Uiso 0.187(10) 1 calc R U P A 2
C1 C 0.4604(6) 1.0651(5) 0.6891(6) 0.047(3) Uani 0.373(9) 1 d . U P A 2
H1A H 0.4670 0.9950 0.6665 0.057 Uiso 0.373(9) 1 calc R U P A 2
H1B H 0.5133 1.1070 0.6837 0.057 Uiso 0.373(9) 1 calc R U P A 2
C2 C 0.3731(14) 1.1079(15) 0.6250(19) 0.081(2) Uani 0.254(18) 1 d . U P A 2
H2A H 0.3721 1.0996 0.5619 0.122 Uiso 0.254(18) 1 calc R U P A 2
H2B H 0.3696 1.1815 0.6382 0.122 Uiso 0.254(18) 1 calc R U P A 2
H2C H 0.3184 1.0717 0.6312 0.122 Uiso 0.254(18) 1 calc R U P A 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
O001 C00A 1.246(2) . ?
O002 C00I 1.224(2) . ?
O003 C00L 1.214(2) . ?
O004 C00R 1.217(2) . ?
N005 C00C 1.338(2) . ?
N005 C00F 1.391(2) . ?
N005 C00P 1.464(2) . ?
N006 C00B 1.396(2) . ?
N006 C00C 1.337(2) . ?
N006 C00W 1.472(2) . ?
O007 C00V 1.225(2) . ?
N008 C00L 1.392(2) . ?
N008 C00R 1.391(2) . ?
N008 C00U 1.475(2) . ?
N009 C00I 1.412(2) . ?
N009 C00V 1.382(3) . ?
N009 C00Z 1.479(2) . ?
C00A C00D 1.437(2) . ?
C00A C00G 1.478(2) . ?
C00B C00F 1.388(3) . ?
C00B C00O 1.391(3) . ?
C00C C00G 1.479(2) . ?
C00D C00H 1.412(3) . ?
C00D C00I 1.460(2) . ?
C00E C00G 1.367(3) . ?
C00E C00J 1.420(2) . ?
C00E C00L 1.491(3) . ?
C00F C00K 1.387(3) . ?
C00H C00J 1.425(3) . ?
C00H C00N 1.416(3) . ?
C00J C00M 1.405(3) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.382(3) . ?
C00M C00R 1.479(3) . ?
C00M C00S 1.382(3) . ?
C00N C00V 1.467(3) . ?
C00N C00X 1.376(3) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.380(3) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C012 1.509(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.397(3) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.387(3) . ?
C00T H00T 0.9500 . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00U C00Y 1.512(3) . ?
C00W H00E 0.9900 . ?
C00W H00F 0.9900 . ?
C00W C010 1.505(3) . ?
C00X H00X 0.9500 . ?
C00Y H00G 0.9900 . ?
C00Y H00H 0.9900 . ?
C00Y C011 1.517(3) . ?
C00Z H00I 0.9900 . ?
C00Z H00J 0.9900 . ?
C00Z H00L 0.9900 . ?
C00Z H00M 0.9900 . ?
C00Z C014 1.515(4) . ?
C00Z C0 1.73(2) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9900 . ?
C011 H01E 0.9900 . ?
C011 C013 1.523(3) . ?
C012 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C014 H01L 0.9900 . ?
C014 H01M 0.9900 . ?
C014 C016 1.611(8) . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C015 H01P 0.9800 . ?
C015 C016 1.438(7) . ?
C016 H01Q 0.9900 . ?
C016 H01R 0.9900 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C1 1.44(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.441(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
C00C N005 C00F 108.61(15) . . ?
C00C N005 C00P 126.48(15) . . ?
C00F N005 C00P 124.89(15) . . ?
C00B N006 C00W 126.21(15) . . ?
C00C N006 C00B 108.40(15) . . ?
C00C N006 C00W 125.39(15) . . ?
C00L N008 C00U 118.04(16) . . ?
C00R N008 C00L 124.37(16) . . ?
C00R N008 C00U 117.58(16) . . ?
C00I N009 C00Z 117.85(17) . . ?
C00V N009 C00I 125.09(16) . . ?
C00V N009 C00Z 117.06(17) . . ?
O001 C00A C00D 126.87(16) . . ?
O001 C00A C00G 117.72(15) . . ?
C00D C00A C00G 115.41(15) . . ?
C00F C00B N006 106.66(15) . . ?
C00F C00B C00O 121.43(17) . . ?
C00O C00B N006 131.91(17) . . ?
N005 C00C C00G 123.21(16) . . ?
N006 C00C N005 109.68(15) . . ?
N006 C00C C00G 126.72(16) . . ?
C00A C00D C00I 120.54(16) . . ?
C00H C00D C00A 120.46(16) . . ?
C00H C00D C00I 119.00(16) . . ?
C00G C00E C00J 119.59(16) . . ?
C00G C00E C00L 120.99(16) . . ?
C00J C00E C00L 119.41(16) . . ?
C00B C00F N005 106.63(15) . . ?
C00K C00F N005 130.83(17) . . ?
C00K C00F C00B 122.54(17) . . ?
C00A C00G C00C 112.47(15) . . ?
C00E C00G C00A 123.66(16) . . ?
C00E C00G C00C 123.84(16) . . ?
C00D C00H C00J 121.60(16) . . ?
C00D C00H C00N 121.38(17) . . ?
C00N C00H C00J 117.01(17) . . ?
O002 C00I N009 118.19(16) . . ?
O002 C00I C00D 124.47(17) . . ?
N009 C00I C00D 117.34(17) . . ?
C00E C00J C00H 119.11(16) . . ?
C00M C00J C00E 120.47(17) . . ?
C00M C00J C00H 120.42(16) . . ?
C00F C00K H00K 122.0 . . ?
C00T C00K C00F 115.92(18) . . ?
C00T C00K H00K 122.0 . . ?
O003 C00L N008 120.85(17) . . ?
O003 C00L C00E 121.73(17) . . ?
N008 C00L C00E 117.41(16) . . ?
C00J C00M C00R 120.26(17) . . ?
C00S C00M C00J 120.53(18) . . ?
C00S C00M C00R 119.18(17) . . ?
C00H C00N C00V 119.79(18) . . ?
C00X C00N C00H 121.23(18) . . ?
C00X C00N C00V 118.97(18) . . ?
C00B C00O H00O 121.9 . . ?
C00Q C00O C00B 116.11(18) . . ?
C00Q C00O H00O 121.9 . . ?
N005 C00P H00A 109.4 . . ?
N005 C00P H00B 109.4 . . ?
N005 C00P C012 111.11(16) . . ?
H00A C00P H00B 108.0 . . ?
C012 C00P H00A 109.4 . . ?
C012 C00P H00B 109.4 . . ?
C00O C00Q H00Q 118.9 . . ?
C00O C00Q C00T 122.27(18) . . ?
C00T C00Q H00Q 118.9 . . ?
O004 C00R N008 120.08(18) . . ?
O004 C00R C00M 122.36(18) . . ?
N008 C00R C00M 117.56(16) . . ?
C00M C00S H00S 120.3 . . ?
C00M C00S C00X 119.49(18) . . ?
C00X C00S H00S 120.3 . . ?
C00K C00T C00Q 121.71(18) . . ?
C00K C00T H00T 119.1 . . ?
C00Q C00T H00T 119.1 . . ?
N008 C00U H00C 108.8 . . ?
N008 C00U H00D 108.8 . . ?
N008 C00U C00Y 114.00(16) . . ?
H00C C00U H00D 107.6 . . ?
C00Y C00U H00C 108.8 . . ?
C00Y C00U H00D 108.8 . . ?
O007 C00V N009 121.00(19) . . ?
O007 C00V C00N 122.4(2) . . ?
N009 C00V C00N 116.63(17) . . ?
N006 C00W H00E 109.1 . . ?
N006 C00W H00F 109.1 . . ?
N006 C00W C010 112.59(16) . . ?
H00E C00W H00F 107.8 . . ?
C010 C00W H00E 109.1 . . ?
C010 C00W H00F 109.1 . . ?
C00N C00X C00S 121.22(18) . . ?
C00N C00X H00X 119.4 . . ?
C00S C00X H00X 119.4 . . ?
C00U C00Y H00G 109.4 . . ?
C00U C00Y H00H 109.4 . . ?
C00U C00Y C011 111.20(17) . . ?
H00G C00Y H00H 108.0 . . ?
C011 C00Y H00G 109.4 . . ?
C011 C00Y H00H 109.4 . . ?
N009 C00Z H00I 109.4 . . ?
N009 C00Z H00J 109.4 . . ?
N009 C00Z H00L 109.5 . . ?
N009 C00Z H00M 109.5 . . ?
N009 C00Z C014 111.2(2) . . ?
N009 C00Z C0 110.7(6) . . ?
H00I C00Z H00J 108.0 . . ?
H00L C00Z H00M 108.1 . . ?
C014 C00Z H00I 109.4 . . ?
C014 C00Z H00J 109.4 . . ?
C0 C00Z H00L 109.5 . . ?
C0 C00Z H00M 109.5 . . ?
C00W C010 H01A 109.5 . . ?
C00W C010 H01B 109.5 . . ?
C00W C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Y C011 H01D 109.1 . . ?
C00Y C011 H01E 109.1 . . ?
C00Y C011 C013 112.71(19) . . ?
H01D C011 H01E 107.8 . . ?
C013 C011 H01D 109.1 . . ?
C013 C011 H01E 109.1 . . ?
C00P C012 H01F 109.5 . . ?
C00P C012 H01G 109.5 . . ?
C00P C012 H01H 109.5 . . ?
H01F C012 H01G 109.5 . . ?
H01F C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C011 C013 H01I 109.5 . . ?
C011 C013 H01J 109.5 . . ?
C011 C013 H01K 109.5 . . ?
H01I C013 H01J 109.5 . . ?
H01I C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00Z C014 H01L 109.2 . . ?
C00Z C014 H01M 109.2 . . ?
C00Z C014 C016 112.2(4) . . ?
H01L C014 H01M 107.9 . . ?
C016 C014 H01L 109.2 . . ?
C016 C014 H01M 109.2 . . ?
H01N C015 H01O 109.5 . . ?
H01N C015 H01P 109.5 . . ?
H01O C015 H01P 109.5 . . ?
C016 C015 H01N 109.5 . . ?
C016 C015 H01O 109.5 . . ?
C016 C015 H01P 109.5 . . ?
C014 C016 H01Q 108.3 . . ?
C014 C016 H01R 108.3 . . ?
C015 C016 C014 115.8(5) . . ?
C015 C016 H01Q 108.3 . . ?
C015 C016 H01R 108.3 . . ?
H01Q C016 H01R 107.4 . . ?
C00Z C0 H0A 110.8 . . ?
C00Z C0 H0B 110.8 . . ?
H0A C0 H0B 108.9 . . ?
C1 C0 C00Z 104.9(12) . . ?
C1 C0 H0A 110.8 . . ?
C1 C0 H0B 110.8 . . ?
C0 C1 H1A 106.7 . . ?
C0 C1 H1B 106.7 . . ?
C0 C1 C2 122.5(16) . . ?
H1A C1 H1B 106.6 . . ?
C2 C1 H1A 106.7 . . ?
C2 C1 H1B 106.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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
O001 C00A C00D C00H -179.78(17) . . . . ?
O001 C00A C00D C00I -0.4(3) . . . . ?
O001 C00A C00G C00C -4.6(2) . . . . ?
O001 C00A C00G C00E 177.11(17) . . . . ?
N005 C00C C00G C00A -81.4(2) . . . . ?
N005 C00C C00G C00E 96.9(2) . . . . ?
N005 C00F C00K C00T 179.16(18) . . . . ?
N006 C00B C00F N005 0.95(19) . . . . ?
N006 C00B C00F C00K -178.72(16) . . . . ?
N006 C00B C00O C00Q 179.92(18) . . . . ?
N006 C00C C00G C00A 90.7(2) . . . . ?
N006 C00C C00G C00E -91.0(2) . . . . ?
N008 C00U C00Y C011 -176.71(17) . . . . ?
N009 C00Z C014 C016 71.2(5) . . . . ?
N009 C00Z C0 C1 -65.7(10) . . . . ?
C00A C00D C00H C00J 2.9(3) . . . . ?
C00A C00D C00H C00N -176.96(17) . . . . ?
C00A C00D C00I O002 -4.8(3) . . . . ?
C00A C00D C00I N009 174.69(16) . . . . ?
C00B N006 C00C N005 -1.04(19) . . . . ?
C00B N006 C00C C00G -174.00(16) . . . . ?
C00B N006 C00W C010 -61.1(2) . . . . ?
C00B C00F C00K C00T -1.3(3) . . . . ?
C00B C00O C00Q C00T -0.8(3) . . . . ?
C00C N005 C00F C00B -1.60(19) . . . . ?
C00C N005 C00F C00K 178.03(19) . . . . ?
C00C N005 C00P C012 -99.0(2) . . . . ?
C00C N006 C00B C00F 0.02(19) . . . . ?
C00C N006 C00B C00O 179.55(19) . . . . ?
C00C N006 C00W C010 118.1(2) . . . . ?
C00D C00A C00G C00C 174.95(15) . . . . ?
C00D C00A C00G C00E -3.4(3) . . . . ?
C00D C00H C00J C00E -4.2(3) . . . . ?
C00D C00H C00J C00M 176.69(17) . . . . ?
C00D C00H C00N C00V 4.1(3) . . . . ?
C00D C00H C00N C00X -177.16(18) . . . . ?
C00E C00J C00M C00R 4.4(3) . . . . ?
C00E C00J C00M C00S -177.71(17) . . . . ?
C00F N005 C00C N006 1.7(2) . . . . ?
C00F N005 C00C C00G 174.91(16) . . . . ?
C00F N005 C00P C012 78.7(2) . . . . ?
C00F C00B C00O C00Q -0.6(3) . . . . ?
C00F C00K C00T C00Q -0.2(3) . . . . ?
C00G C00A C00D C00H 0.8(2) . . . . ?
C00G C00A C00D C00I -179.88(16) . . . . ?
C00G C00E C00J C00H 1.7(3) . . . . ?
C00G C00E C00J C00M -179.26(17) . . . . ?
C00G C00E C00L O003 -4.9(3) . . . . ?
C00G C00E C00L N008 173.82(17) . . . . ?
C00H C00D C00I O002 174.51(17) . . . . ?
C00H C00D C00I N009 -6.0(2) . . . . ?
C00H C00J C00M C00R -176.49(17) . . . . ?
C00H C00J C00M C00S 1.3(3) . . . . ?
C00H C00N C00V O007 170.85(19) . . . . ?
C00H C00N C00V N009 -9.3(3) . . . . ?
C00H C00N C00X C00S -0.4(3) . . . . ?
C00I N009 C00V O007 -172.98(19) . . . . ?
C00I N009 C00V C00N 7.2(3) . . . . ?
C00I N009 C00Z C014 -100.6(3) . . . . ?
C00I N009 C00Z C0 -60.9(7) . . . . ?
C00I C00D C00H C00J -176.44(16) . . . . ?
C00I C00D C00H C00N 3.7(3) . . . . ?
C00J C00E C00G C00A 2.2(3) . . . . ?
C00J C00E C00G C00C -175.97(16) . . . . ?
C00J C00E C00L O003 174.29(18) . . . . ?
C00J C00E C00L N008 -7.0(3) . . . . ?
C00J C00H C00N C00V -175.81(17) . . . . ?
C00J C00H C00N C00X 3.0(3) . . . . ?
C00J C00M C00R O004 174.18(18) . . . . ?
C00J C00M C00R N008 -5.0(3) . . . . ?
C00J C00M C00S C00X 1.3(3) . . . . ?
C00L N008 C00R O004 179.97(18) . . . . ?
C00L N008 C00R C00M -0.9(3) . . . . ?
C00L N008 C00U C00Y -99.4(2) . . . . ?
C00L C00E C00G C00A -178.66(16) . . . . ?
C00L C00E C00G C00C 3.2(3) . . . . ?
C00L C00E C00J C00H -177.51(16) . . . . ?
C00L C00E C00J C00M 1.6(3) . . . . ?
C00M C00S C00X C00N -1.9(3) . . . . ?
C00N C00H C00J C00E 175.65(16) . . . . ?
C00N C00H C00J C00M -3.4(3) . . . . ?
C00O C00B C00F N005 -178.63(16) . . . . ?
C00O C00B C00F C00K 1.7(3) . . . . ?
C00O C00Q C00T C00K 1.2(3) . . . . ?
C00P N005 C00C N006 179.70(16) . . . . ?
C00P N005 C00C C00G -7.0(3) . . . . ?
C00P N005 C00F C00B -179.68(16) . . . . ?
C00P N005 C00F C00K -0.1(3) . . . . ?
C00R N008 C00L O003 -174.59(18) . . . . ?
C00R N008 C00L C00E 6.7(3) . . . . ?
C00R N008 C00U C00Y 79.6(2) . . . . ?
C00R C00M C00S C00X 179.21(18) . . . . ?
C00S C00M C00R O004 -3.7(3) . . . . ?
C00S C00M C00R N008 177.18(17) . . . . ?
C00U N008 C00L O003 4.4(3) . . . . ?
C00U N008 C00L C00E -174.34(15) . . . . ?
C00U N008 C00R O004 1.0(3) . . . . ?
C00U N008 C00R C00M -179.83(16) . . . . ?
C00U C00Y C011 C013 172.74(19) . . . . ?
C00V N009 C00I O002 179.92(18) . . . . ?
C00V N009 C00I C00D 0.4(3) . . . . ?
C00V N009 C00Z C014 79.4(4) . . . . ?
C00V N009 C00Z C0 119.0(7) . . . . ?
C00V C00N C00X C00S 178.41(19) . . . . ?
C00W N006 C00B C00F 179.33(16) . . . . ?
C00W N006 C00B C00O -1.1(3) . . . . ?
C00W N006 C00C N005 179.64(16) . . . . ?
C00W N006 C00C C00G 6.7(3) . . . . ?
C00X C00N C00V O007 -7.9(3) . . . . ?
C00X C00N C00V N009 171.90(18) . . . . ?
C00Z N009 C00I O002 -0.1(3) . . . . ?
C00Z N009 C00I C00D -179.69(16) . . . . ?
C00Z N009 C00V O007 7.1(3) . . . . ?
C00Z N009 C00V C00N -172.78(17) . . . . ?
C00Z C014 C016 C015 174.7(6) . . . . ?
C00Z C0 C1 C2 179.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
