# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_PCP-1
_database_code_depnum_ccdc_archive 'CCDC 2003122'
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C192 H184 Mn12 N16 O64)'
_chemical_formula_sum            'C48 H46 Mn3 N4 O16'
_chemical_formula_weight         1099.71
_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'
Mn Mn 0.3368 0.7283 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.235(6)
_cell_length_b                   17.920(6)
_cell_length_c                   21.486(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.161(17)
_cell_angle_gamma                90
_cell_volume                     5016(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7729
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.6116.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      150.73
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3506
_reflns_number_total             5103
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.505
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.028
_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)+(0.1569P)²+12.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.02
 N1A-C8A \\sim N1B-C8B
 with sigma of 0.02
 N1B-C1B \\sim N1A-C1A
 with sigma of 0.02
 O00A-C1B \\sim O00A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1B) = Uanis(N1A)
Uanis(C1A) = Uanis(C1B) = Uanis(C00U)
Uanis(N1B) = Uanis(N1A) = Uanis(N00T)
Uanis(C8B) = Uanis(C8A) = Uanis(C00V)
Uanis(C3A) = Uanis(C3B) = Uanis(C00V)
4. Others
 Sof(N1B)=Sof(C1B)=Sof(H1B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C1A(H1A), C1B(H1B)
5.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00X(H00D,H00E,H00G), C3A(H3AA,H3AB,H3AC), C3B(H3BA,
 H3BB,H3BC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn01 Mn 0.500000 0.74709(5) 0.750000 0.0261(3) Uani 1 2 d S T P . .
Mn02 Mn 0.74394(6) 0.75939(4) 0.69395(3) 0.0333(3) Uani 1 1 d . . . . .
O003 O 0.1875(3) 0.80451(18) 0.71071(14) 0.0375(8) Uani 1 1 d . . . . .
O004 O 0.3327(3) 0.74226(16) 0.71873(15) 0.0328(7) Uani 1 1 d . . . . .
O005 O 0.4997(3) 0.83162(19) 0.67756(15) 0.0424(8) Uani 1 1 d . . . . .
O006 O 0.5234(3) 0.65882(18) 0.68408(15) 0.0424(8) Uani 1 1 d . . . . .
O007 O 0.6593(3) 0.85452(19) 0.66173(16) 0.0460(9) Uani 1 1 d . . . . .
O008 O 0.6481(3) 0.6887(2) 0.63042(17) 0.0527(10) Uani 1 1 d . . . . .
O009 O 0.8660(3) 0.7906(3) 0.6476(2) 0.0636(11) Uani 1 1 d . . . . .
O00A O 0.8291(4) 0.6542(3) 0.7264(2) 0.0734(14) Uani 1 1 d D . . . .
C00B C 0.2553(4) 0.7748(2) 0.6859(2) 0.0327(10) Uani 1 1 d . . . . .
C00C C 0.2453(4) 0.7761(2) 0.6148(2) 0.0318(10) Uani 1 1 d . . . . .
C00D C 0.2859(4) 0.7259(3) 0.5175(2) 0.0328(10) Uani 1 1 d . . . . .
C00E C 0.5638(4) 0.8616(2) 0.6487(2) 0.0361(11) Uani 1 1 d . . . . .
C00F C 0.3018(4) 0.7284(3) 0.5848(2) 0.0344(10) Uani 1 1 d . . . . .
H00F H 0.351617 0.696900 0.608969 0.041 Uiso 1 1 calc R . . . .
C00G C 0.4469(4) 1.0032(3) 0.4895(2) 0.0347(10) Uani 1 1 d . . . . .
C00H C 0.1577(4) 0.8242(3) 0.5148(2) 0.0414(12) Uani 1 1 d . . . . .
H00H H 0.109788 0.857679 0.491350 0.050 Uiso 1 1 calc R . . . .
C00I C 0.5371(4) 0.5255(3) 0.4930(2) 0.0379(11) Uani 1 1 d . . . . .
C00J C 0.4168(4) 0.9189(3) 0.5723(2) 0.0424(12) Uani 1 1 d . . . . .
H00J H 0.370358 0.892241 0.593124 0.051 Uiso 1 1 calc R . . . .
C00K C 0.5735(4) 0.6500(3) 0.6402(2) 0.0407(12) Uani 1 1 d . . . . .
C00L C 0.5224(4) 0.9121(2) 0.5942(2) 0.0362(10) Uani 1 1 d . . . . .
C00M C 0.5392(4) 0.5862(3) 0.5946(2) 0.0400(12) Uani 1 1 d . . . . .
C00N C 0.1722(4) 0.8242(3) 0.5797(2) 0.0383(11) Uani 1 1 d . . . . .
H00N H 0.133040 0.856788 0.600946 0.046 Uiso 1 1 calc R . . . .
C00O C 0.5896(4) 0.9508(3) 0.5637(2) 0.0370(11) Uani 1 1 d . . . . .
H00O H 0.661338 0.946659 0.578529 0.044 Uiso 1 1 calc R . . . .
C00P C 0.5761(4) 0.5818(3) 0.5388(2) 0.0411(12) Uani 1 1 d . . . . .
H00P H 0.627217 0.615732 0.530510 0.049 Uiso 1 1 calc R . . . .
C00Q C 0.4290(4) 0.4795(3) 0.5657(2) 0.0475(13) Uani 1 1 d . . . . .
H00Q H 0.380591 0.444601 0.576058 0.057 Uiso 1 1 calc R . . . .
C00R C 0.4663(4) 0.5351(3) 0.6080(2) 0.0452(12) Uani 1 1 d . . . . .
H00R H 0.441894 0.538613 0.646961 0.054 Uiso 1 1 calc R . . . .
C00S C 0.3787(4) 0.9632(3) 0.5213(3) 0.0460(13) Uani 1 1 d . . . . .
H00S H 0.306652 0.966992 0.507385 0.055 Uiso 1 1 calc R . . . .
N00T N 0.9554(4) 0.7042(3) 0.6012(3) 0.0695(13) Uani 1 1 d . . . . .
C00U C 0.9453(8) 0.7494(4) 0.6464(4) 0.086(2) Uani 1 1 d . . . . .
H00U H 1.000311 0.752464 0.681286 0.104 Uiso 1 1 calc R . . . .
C00V C 1.0400(8) 0.6528(5) 0.6050(5) 0.110(2) Uani 1 1 d . . . . .
H00A H 1.076419 0.661855 0.569783 0.166 Uiso 1 1 calc GR . . . .
H00B H 1.013892 0.601515 0.602708 0.166 Uiso 1 1 calc GR . . . .
H00C H 1.087204 0.660060 0.645135 0.166 Uiso 1 1 calc GR . . . .
N1A N 0.8075(13) 0.5391(8) 0.7375(8) 0.0695(13) Uani 0.414(9) 1 d D . . A 1
N1B N 0.7563(9) 0.5311(6) 0.7327(6) 0.0695(13) Uani 0.586(9) 1 d D . . A 2
C00X C 0.8776(9) 0.6991(7) 0.5441(5) 0.133(4) Uani 1 1 d . . . . .
H00D H 0.843061 0.650656 0.542948 0.199 Uiso 1 1 calc GR . . . .
H00E H 0.910385 0.704179 0.506807 0.199 Uiso 1 1 calc GR . . . .
H00G H 0.827164 0.739138 0.544147 0.199 Uiso 1 1 calc GR . . . .
C1A C 0.7705(15) 0.6017(9) 0.7522(8) 0.086(2) Uani 0.414(9) 1 d D . . A 1
H1A H 0.716311 0.610082 0.775131 0.104 Uiso 0.414(9) 1 calc R . . A 1
C1B C 0.7604(12) 0.6001(7) 0.7325(6) 0.086(2) Uani 0.586(9) 1 d D . . A 2
H1B H 0.696832 0.621122 0.738257 0.104 Uiso 0.586(9) 1 calc R . . A 2
C3A C 0.733(2) 0.4771(15) 0.7494(13) 0.110(2) Uani 0.414(9) 1 d . . . A 1
H3AA H 0.686233 0.496425 0.775921 0.166 Uiso 0.414(9) 1 calc GR . . A 1
H3AB H 0.772546 0.435259 0.770938 0.166 Uiso 0.414(9) 1 calc GR . . A 1
H3AC H 0.694163 0.460053 0.708929 0.166 Uiso 0.414(9) 1 calc GR . . A 1
C3B C 0.6713(16) 0.4806(10) 0.7521(9) 0.110(2) Uani 0.586(9) 1 d . . . A 2
H3BA H 0.676454 0.481695 0.798156 0.166 Uiso 0.586(9) 1 calc GR . . A 2
H3BB H 0.680260 0.429210 0.738353 0.166 Uiso 0.586(9) 1 calc GR . . A 2
H3BC H 0.603658 0.498983 0.732009 0.166 Uiso 0.586(9) 1 calc GR . . A 2
C8A C 0.9006(17) 0.5116(14) 0.7337(12) 0.110(2) Uani 0.414(9) 1 d D . . A 1
H8AA H 0.944537 0.551895 0.722961 0.166 Uiso 0.414(9) 1 calc GR . . A 1
H8AB H 0.893702 0.473058 0.700883 0.166 Uiso 0.414(9) 1 calc GR . . A 1
H8AC H 0.931378 0.489819 0.774478 0.166 Uiso 0.414(9) 1 calc GR . . A 1
C8B C 0.8056(14) 0.4825(9) 0.6992(8) 0.110(2) Uani 0.586(9) 1 d D . . A 2
H8BA H 0.754733 0.452508 0.671145 0.166 Uiso 0.586(9) 1 calc GR . . A 2
H8BB H 0.849965 0.449478 0.728474 0.166 Uiso 0.586(9) 1 calc GR . . A 2
H8BC H 0.847316 0.510538 0.673859 0.166 Uiso 0.586(9) 1 calc GR . . 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
Mn01 O004 2.199(3) . ?
Mn01 O004 2.199(3) 2_656 ?
Mn01 O005 2.171(3) . ?
Mn01 O005 2.171(3) 2_656 ?
Mn01 O006 2.182(3) 2_656 ?
Mn01 O006 2.182(3) . ?
Mn02 O003 2.240(3) 2_656 ?
Mn02 O004 2.305(4) 2_656 ?
Mn02 O007 2.090(3) . ?
Mn02 O008 2.113(4) . ?
Mn02 O009 2.118(4) . ?
Mn02 O00A 2.244(4) . ?
O003 C00B 1.242(6) . ?
O004 C00B 1.278(5) . ?
O005 C00E 1.257(6) . ?
O006 C00K 1.255(6) . ?
O007 C00E 1.251(6) . ?
O008 C00K 1.254(7) . ?
O009 C00U 1.288(10) . ?
O00A C1A 1.395(17) . ?
O00A C1B 1.350(13) . ?
C00B C00C 1.510(6) . ?
C00C C00F 1.369(7) . ?
C00C C00N 1.411(6) . ?
C00D C00D 1.401(9) 7_566 ?
C00D C00F 1.426(6) . ?
C00D C00H 1.424(7) 7_566 ?
C00E C00L 1.505(6) . ?
C00G C00G 1.402(9) 5_676 ?
C00G C00O 1.424(6) 5_676 ?
C00G C00S 1.420(7) . ?
C00H C00N 1.373(7) . ?
C00I C00I 1.413(10) 5_666 ?
C00I C00P 1.439(6) . ?
C00I C00Q 1.415(7) 5_666 ?
C00J C00L 1.400(7) . ?
C00J C00S 1.374(7) . ?
C00K C00M 1.521(6) . ?
C00L C00O 1.380(7) . ?
C00M C00P 1.375(7) . ?
C00M C00R 1.398(8) . ?
C00Q C00R 1.379(7) . ?
N00T C00U 1.289(9) . ?
N00T C00V 1.441(10) . ?
N00T C00X 1.459(10) . ?
N1A C1A 1.285(16) . ?
N1A C3A 1.53(3) . ?
N1A C8A 1.342(18) . ?
N1B C1B 1.239(13) . ?
N1B C3B 1.56(2) . ?
N1B C8B 1.367(15) . ?

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
O004 Mn01 O004 175.49(16) . 2_656 ?
O005 Mn01 O004 96.95(13) . 2_656 ?
O005 Mn01 O004 96.96(13) 2_656 . ?
O005 Mn01 O004 86.21(13) . . ?
O005 Mn01 O004 86.20(13) 2_656 2_656 ?
O005 Mn01 O005 91.52(19) 2_656 . ?
O005 Mn01 O006 171.37(13) . 2_656 ?
O005 Mn01 O006 91.32(14) . . ?
O005 Mn01 O006 91.32(14) 2_656 2_656 ?
O005 Mn01 O006 171.37(13) 2_656 . ?
O006 Mn01 O004 85.36(12) . 2_656 ?
O006 Mn01 O004 85.36(13) 2_656 . ?
O006 Mn01 O004 91.36(13) . . ?
O006 Mn01 O004 91.36(13) 2_656 2_656 ?
O006 Mn01 O006 87.0(2) 2_656 . ?
O003 Mn02 O004 57.93(12) 2_656 2_656 ?
O003 Mn02 O00A 85.33(15) 2_656 . ?
O007 Mn02 O003 96.63(14) . 2_656 ?
O007 Mn02 O004 95.22(13) . 2_656 ?
O007 Mn02 O008 92.83(15) . . ?
O007 Mn02 O009 92.16(17) . . ?
O007 Mn02 O00A 177.48(17) . . ?
O008 Mn02 O003 155.11(15) . 2_656 ?
O008 Mn02 O004 98.37(14) . 2_656 ?
O008 Mn02 O009 105.99(17) . . ?
O008 Mn02 O00A 84.75(17) . . ?
O009 Mn02 O003 96.64(16) . 2_656 ?
O009 Mn02 O004 154.15(15) . 2_656 ?
O009 Mn02 O00A 89.2(2) . . ?
O00A Mn02 O004 84.47(16) . 2_656 ?
C00B O003 Mn02 91.8(3) . 2_656 ?
Mn01 O004 Mn02 108.06(13) . 2_656 ?
C00B O004 Mn01 144.8(3) . . ?
C00B O004 Mn02 87.9(3) . 2_656 ?
C00E O005 Mn01 137.4(3) . . ?
C00K O006 Mn01 137.2(3) . . ?
C00E O007 Mn02 128.2(3) . . ?
C00K O008 Mn02 128.6(3) . . ?
C00U O009 Mn02 123.4(5) . . ?
C1A O00A Mn02 114.0(9) . . ?
C1B O00A Mn02 108.9(7) . . ?
O003 C00B Mn02 59.6(2) . 2_656 ?
O003 C00B O004 121.9(4) . . ?
O003 C00B C00C 119.1(4) . . ?
O004 C00B Mn02 62.6(2) . 2_656 ?
O004 C00B C00C 119.0(4) . . ?
C00C C00B Mn02 173.0(3) . 2_656 ?
C00F C00C C00B 120.5(4) . . ?
C00F C00C C00N 120.6(4) . . ?
C00N C00C C00B 118.7(4) . . ?
C00D C00D C00F 119.3(5) 7_566 . ?
C00D C00D C00H 119.5(5) 7_566 7_566 ?
C00H C00D C00F 121.2(4) 7_566 . ?
O005 C00E C00L 117.2(4) . . ?
O007 C00E O005 126.1(4) . . ?
O007 C00E C00L 116.7(4) . . ?
C00C C00F C00D 120.1(4) . . ?
C00G C00G C00O 118.9(5) 5_676 5_676 ?
C00G C00G C00S 119.4(5) 5_676 . ?
C00S C00G C00O 121.7(4) . 5_676 ?
C00N C00H C00D 120.2(4) . 7_566 ?
C00I C00I C00P 119.2(6) 5_666 . ?
C00I C00I C00Q 119.3(5) 5_666 5_666 ?
C00Q C00I C00P 121.6(5) 5_666 . ?
C00S C00J C00L 121.5(5) . . ?
O006 C00K C00M 116.1(5) . . ?
O008 C00K O006 126.3(4) . . ?
O008 C00K C00M 117.5(5) . . ?
C00J C00L C00E 121.2(4) . . ?
C00O C00L C00E 119.7(4) . . ?
C00O C00L C00J 119.1(4) . . ?
C00P C00M C00K 119.6(5) . . ?
C00P C00M C00R 120.4(4) . . ?
C00R C00M C00K 119.9(5) . . ?
C00H C00N C00C 120.2(4) . . ?
C00L C00O C00G 121.1(4) . 5_676 ?
C00M C00P C00I 119.8(5) . . ?
C00R C00Q C00I 120.1(5) . 5_666 ?
C00Q C00R C00M 121.1(5) . . ?
C00J C00S C00G 120.0(5) . . ?
C00U N00T C00V 122.8(7) . . ?
C00U N00T C00X 121.4(7) . . ?
C00V N00T C00X 115.7(7) . . ?
O009 C00U N00T 124.7(7) . . ?
C1A N1A C3A 107.9(15) . . ?
C1A N1A C8A 136.8(19) . . ?
C8A N1A C3A 111.4(18) . . ?
C1B N1B C3B 128.0(13) . . ?
C1B N1B C8B 127.5(16) . . ?
C8B N1B C3B 101.8(12) . . ?
N1A C1A O00A 103.1(16) . . ?
N1B C1B O00A 138.4(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
