# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_ms2k_c1
_database_code_depnum_ccdc_archive 'CCDC 1956236'
loop_
_audit_author_name
_audit_author_address
'Dan G Dumitrescu'
;Sincrotrone Elettra Trieste
Italy
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H16 N6 O P), 2(C15 H15 N6 O P), H2 O'
_chemical_formula_sum            'C60 H64 N24 O5 P4'
_chemical_formula_weight         1325.23
_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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1018 0.0938 '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                   10.568(2)
_cell_length_b                   13.475(3)
_cell_length_c                   21.853(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.35(3)
_cell_angle_gamma                90
_cell_volume                     3109.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33356
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.672
_cell_measurement_theta_min      1.749
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1817
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.672
_diffrn_reflns_theta_min         1.749
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   SCW
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7346
_reflns_number_total             7572
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.292
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0610(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.043
_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)+(0.0551P)²+1.1480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C1-H1
 0.98 with sigma of 0.02
 C0-H0
 0.98 with sigma of 0.02
3. Others
 Fixed Sof: C0(0.5) N0(0.5) O1(0.5) H1A(0.5) H1B(0.5) N0AA(0.5) C1(0.5)
4.a Free rotating group:
 O1(H1A,H1B)
;
_atom_sites_solution_hydrogens   difmap
_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
P001 P 0.68242(3) 0.30916(2) 0.37617(2) 0.01961(8) Uani 1 1 d . . . . .
P002 P 0.54076(2) 0.55074(2) 0.25417(2) 0.01821(8) Uani 1 1 d . . . . .
O003 O 0.47490(7) 0.45540(5) 0.26398(4) 0.02287(17) Uani 1 1 d . . . . .
O004 O 0.65867(8) 0.41264(6) 0.39583(4) 0.02544(17) Uani 1 1 d . . . . .
N005 N 0.58193(9) 0.60268(7) 0.08128(4) 0.02267(19) Uani 1 1 d . . . . .
N006 N 0.62221(9) 0.10599(7) 0.32183(4) 0.02115(18) Uani 1 1 d . . . . .
N007 N 0.73255(9) 0.71969(7) 0.28435(4) 0.02002(18) Uani 1 1 d . . . . .
N008 N 0.69095(9) 0.22720(7) 0.43201(4) 0.02058(18) Uani 1 1 d . . . . .
N009 N 0.45133(9) 0.64914(7) 0.26315(4) 0.02124(18) Uani 1 1 d . . . . .
N00A N 0.81951(9) 0.29606(7) 0.34290(4) 0.02057(18) Uani 1 1 d . . . . .
N00B N 0.66805(9) 0.55513(7) 0.30085(4) 0.02095(18) Uani 1 1 d . . . . .
N00C N 0.57266(9) 0.27528(7) 0.32454(4) 0.02105(18) Uani 1 1 d . . . . .
N00D N 0.59503(9) 0.56714(7) 0.18475(4) 0.01979(18) Uani 1 1 d . . . . .
N00E N 1.03468(9) 0.30366(7) 0.33118(5) 0.0246(2) Uani 1 1 d . . . . .
N00F N 0.31439(10) 0.75564(8) 0.30868(5) 0.0316(2) Uani 1 1 d . . . . .
C0 C 0.6203(12) 0.1158(10) 0.5058(7) 0.0223(13) Uani 0.5 1 d D . P A 2
C00H C 0.93844(10) 0.32579(7) 0.36648(5) 0.0211(2) Uani 1 1 d . . . . .
C00I C 0.52015(10) 0.57463(7) 0.13052(5) 0.0199(2) Uani 1 1 d . . . . .
C00J C 0.53937(10) 0.17827(8) 0.30741(5) 0.0196(2) Uani 1 1 d . . . . .
C00K C 0.73997(10) 0.63776(7) 0.31888(5) 0.01946(19) Uani 1 1 d . . . . .
C00L C 0.95577(12) 0.37538(9) 0.42290(5) 0.0268(2) Uani 1 1 d . . . . .
C00M C 0.37918(10) 0.67062(8) 0.31382(5) 0.0240(2) Uani 1 1 d . . . . .
C00N C 0.59413(10) 0.20554(8) 0.47193(5) 0.0213(2) Uani 1 1 d . . . . .
C00O C 0.80448(10) 0.79778(8) 0.30293(5) 0.0215(2) Uani 1 1 d . . . . .
N0 N 0.5012(10) 0.2680(7) 0.4768(4) 0.040(2) Uani 0.5 1 d . . P A 2
C00Q C 0.58580(10) 0.01223(8) 0.30869(5) 0.0230(2) Uani 1 1 d . . . . .
C00R C 0.51348(12) 0.61507(9) 0.02849(5) 0.0280(2) Uani 1 1 d . . . . .
C00S C 0.81829(11) 0.63044(8) 0.37231(5) 0.0250(2) Uani 1 1 d . . . . .
C00T C 0.38963(11) 0.55473(9) 0.12855(6) 0.0274(2) Uani 1 1 d . . . . .
C00U C 0.42312(11) 0.16071(9) 0.27640(5) 0.0276(2) Uani 1 1 d . . . . .
C00V C 0.89088(12) 0.71143(9) 0.38993(6) 0.0287(2) Uani 1 1 d . . . . .
C00W C 0.47175(11) -0.01315(9) 0.27977(6) 0.0276(2) Uani 1 1 d . . . . .
C00X C 1.15198(12) 0.33177(9) 0.35038(7) 0.0319(3) Uani 1 1 d . . . . .
C00Y C 0.38441(13) 0.60118(10) 0.02253(6) 0.0332(3) Uani 1 1 d . . . . .
C00Z C 0.37622(14) 0.60815(10) 0.36494(6) 0.0340(3) Uani 1 1 d . . . . .
C010 C 0.88431(11) 0.79782(8) 0.35455(5) 0.0255(2) Uani 1 1 d . . . . .
C011 C 1.07744(13) 0.40264(9) 0.44154(6) 0.0321(3) Uani 1 1 d . . . . .
C012 C 0.38987(12) 0.06390(10) 0.26239(6) 0.0323(3) Uani 1 1 d . . . . .
C013 C 0.32190(12) 0.56957(11) 0.07371(6) 0.0346(3) Uani 1 1 d . . . . .
C014 C 1.17812(13) 0.38104(10) 0.40488(7) 0.0343(3) Uani 1 1 d . . . . .
C015 C 0.41985(13) 0.16455(14) 0.55653(7) 0.0419(3) Uani 1 1 d . . . . .
C016 C 0.40693(14) 0.24739(14) 0.51974(7) 0.0444(4) Uani 1 1 d . . . . .
C017 C 0.52106(14) 0.10243(12) 0.54754(7) 0.0400(3) Uani 1 1 d . . . . .
C018 C 0.30075(16) 0.63593(13) 0.41241(7) 0.0451(4) Uani 1 1 d . . . . .
C019 C 0.24209(14) 0.77960(13) 0.35587(8) 0.0454(4) Uani 1 1 d . . . . .
C01A C 0.23191(15) 0.72263(14) 0.40779(8) 0.0493(4) Uani 1 1 d . . . . .
O1 O 0.6005(8) 0.5205(4) 0.4990(3) 0.165(3) Uani 0.5 1 d . . P . .
H1A H 0.563099 0.566560 0.478866 0.248 Uiso 0.5 1 d G . P . .
H1B H 0.617512 0.473129 0.475004 0.248 Uiso 0.5 1 d G . P . .
H00L H 0.8858(16) 0.3895(12) 0.4479(8) 0.035(4) Uiso 1 1 d . . . . .
H00O H 0.7973(14) 0.8544(11) 0.2766(7) 0.024(3) Uiso 1 1 d . . . . .
H00R H 0.5627(16) 0.6348(13) -0.0078(8) 0.039(4) Uiso 1 1 d . . . . .
H00T H 0.3497(16) 0.5344(13) 0.1645(8) 0.038(4) Uiso 1 1 d . . . . .
H00V H 0.9472(16) 0.7068(14) 0.4264(8) 0.040(4) Uiso 1 1 d . . . . .
H00Y H 0.3434(18) 0.6112(14) -0.0150(9) 0.048(5) Uiso 1 1 d . . . . .
H00S H 0.8179(14) 0.5690(12) 0.3956(7) 0.028(4) Uiso 1 1 d . . . . .
H008 H 0.7463(15) 0.1791(12) 0.4276(7) 0.032(4) Uiso 1 1 d . . . . .
H011 H 1.0883(16) 0.4382(13) 0.4812(8) 0.041(5) Uiso 1 1 d . . . . .
H010 H 0.9348(16) 0.8575(13) 0.3653(8) 0.037(4) Uiso 1 1 d . . . . .
H00X H 1.2207(17) 0.3144(13) 0.3209(8) 0.043(5) Uiso 1 1 d . . . . .
H00A H 0.8195(16) 0.2679(13) 0.3070(8) 0.036(4) Uiso 1 1 d . . . . .
H00D H 0.6750(16) 0.5839(13) 0.1816(7) 0.032(4) Uiso 1 1 d . . . . .
H013 H 0.2293(18) 0.5591(14) 0.0725(9) 0.046(5) Uiso 1 1 d . . . . .
H00Q H 0.6459(15) -0.0381(13) 0.3199(7) 0.033(4) Uiso 1 1 d . . . . .
H019 H 0.196(2) 0.8372(17) 0.3501(10) 0.058(6) Uiso 1 1 d . . . . .
H015 H 0.362(2) 0.1487(16) 0.5877(10) 0.058(6) Uiso 1 1 d . . . . .
H00Z H 0.4284(18) 0.5470(14) 0.3670(9) 0.046(5) Uiso 1 1 d . . . . .
H018 H 0.296(2) 0.5954(16) 0.4482(10) 0.062(6) Uiso 1 1 d . . . . .
H00B H 0.6687(16) 0.5095(14) 0.3269(8) 0.037(4) Uiso 1 1 d . . . . .
H00W H 0.4493(15) -0.0815(13) 0.2725(7) 0.032(4) Uiso 1 1 d . . . . .
H00U H 0.3694(17) 0.2160(14) 0.2662(8) 0.039(4) Uiso 1 1 d . . . . .
H016 H 0.341(2) 0.2920(16) 0.5246(9) 0.056(6) Uiso 1 1 d . . . . .
H009 H 0.4597(17) 0.6947(14) 0.2391(8) 0.039(4) Uiso 1 1 d . . . . .
H012 H 0.3074(17) 0.0496(13) 0.2421(8) 0.041(5) Uiso 1 1 d . . . . .
H01A H 0.176(2) 0.7422(16) 0.4393(10) 0.061(6) Uiso 1 1 d . . . . .
H017 H 0.5316(19) 0.0408(16) 0.5719(9) 0.052(5) Uiso 1 1 d . . . . .
H00C H 0.5347(16) 0.3237(14) 0.3066(8) 0.037(4) Uiso 1 1 d . . . . .
N0AA N 0.5992(10) 0.1268(9) 0.5049(6) 0.0232(16) Uani 0.5 1 d . . P A 1
C1 C 0.4882(11) 0.2688(7) 0.4776(6) 0.0301(19) Uani 0.5 1 d D . P A 1
H014 H 1.2614(19) 0.3975(14) 0.4173(9) 0.049(5) Uiso 1 1 d . . . . .
H1 H 0.477(3) 0.3244(18) 0.4476(11) 0.091(8) Uiso 1 1 d D . . . .
H0 H 0.682(3) 0.071(3) 0.491(2) 0.179(17) 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
P001 O004 1.4836(9) . ?
P001 N008 1.6455(9) . ?
P001 N00A 1.6568(10) . ?
P001 N00C 1.6491(11) . ?
P002 O003 1.4809(8) . ?
P002 N009 1.6447(10) . ?
P002 N00B 1.6557(11) . ?
P002 N00D 1.6585(10) . ?
N005 C00I 1.3360(14) . ?
N005 C00R 1.3467(15) . ?
N006 C00J 1.3386(13) . ?
N006 C00Q 1.3483(14) . ?
N007 C00K 1.3378(13) . ?
N007 C00O 1.3507(14) . ?
N008 C00N 1.4022(14) . ?
N008 H008 0.881(17) . ?
N009 C00M 1.4001(14) . ?
N009 H009 0.815(19) . ?
N00A C00H 1.3974(14) . ?
N00A H00A 0.870(18) . ?
N00B C00K 1.3957(13) . ?
N00B H00B 0.838(18) . ?
N00C C00J 1.4008(14) . ?
N00C H00C 0.853(18) . ?
N00D C00I 1.4012(14) . ?
N00D H00D 0.880(17) . ?
N00E C00H 1.3352(15) . ?
N00E C00X 1.3467(15) . ?
N00F C00M 1.3370(15) . ?
N00F C019 1.3476(18) . ?
C0 C00N 1.439(12) . ?
C0 C017 1.429(12) . ?
C0 H0 0.958(19) . ?
C00H C00L 1.4077(15) . ?
C00I C00T 1.4041(15) . ?
C00J C00U 1.3987(15) . ?
C00K C00S 1.4067(15) . ?
C00L C011 1.3825(18) . ?
C00L H00L 0.956(17) . ?
C00M C00Z 1.4002(18) . ?
C00N N0 1.301(9) . ?
C00N N0AA 1.282(11) . ?
C00N C1 1.417(8) . ?
C00O C010 1.3807(17) . ?
C00O H00O 0.956(15) . ?
N0 C016 1.424(10) . ?
N0 H1 1.02(2) . ?
C00Q C00W 1.3807(16) . ?
C00Q H00Q 0.954(17) . ?
C00R C00Y 1.3777(18) . ?
C00R H00R 1.002(17) . ?
C00S C00V 1.3797(16) . ?
C00S H00S 0.972(16) . ?
C00T C013 1.3850(17) . ?
C00T H00T 0.948(17) . ?
C00U C012 1.3821(18) . ?
C00U H00U 0.958(18) . ?
C00V C010 1.3976(17) . ?
C00V H00V 0.977(18) . ?
C00W C012 1.3943(18) . ?
C00W H00W 0.963(17) . ?
C00X C014 1.3814(19) . ?
C00X H00X 1.017(19) . ?
C00Y C013 1.3889(19) . ?
C00Y H00Y 0.921(19) . ?
C00Z C018 1.3856(18) . ?
C00Z H00Z 0.992(19) . ?
C010 H010 0.987(18) . ?
C011 C014 1.389(2) . ?
C011 H011 0.992(18) . ?
C012 H012 0.981(18) . ?
C013 H013 0.989(19) . ?
C014 H014 0.94(2) . ?
C015 C016 1.379(2) . ?
C015 C017 1.379(2) . ?
C015 H015 0.96(2) . ?
C016 H016 0.93(2) . ?
C016 C1 1.317(12) . ?
C017 H017 0.99(2) . ?
C017 N0AA 1.311(11) . ?
C018 C01A 1.378(3) . ?
C018 H018 0.96(2) . ?
C019 C01A 1.378(3) . ?
C019 H019 0.92(2) . ?
C01A H01A 0.96(2) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8500 . ?
N0AA H0 1.20(3) . ?
C1 H1 0.998(17) . ?

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 P001 N008 114.89(5) . . ?
O004 P001 N00A 112.87(5) . . ?
O004 P001 N00C 109.62(5) . . ?
N008 P001 N00A 103.39(5) . . ?
N008 P001 N00C 109.70(5) . . ?
N00C P001 N00A 105.87(5) . . ?
O003 P002 N009 113.97(5) . . ?
O003 P002 N00B 108.45(5) . . ?
O003 P002 N00D 115.49(5) . . ?
N009 P002 N00B 110.73(5) . . ?
N009 P002 N00D 102.93(5) . . ?
N00B P002 N00D 104.84(5) . . ?
C00I N005 C00R 117.52(10) . . ?
C00J N006 C00Q 116.96(10) . . ?
C00K N007 C00O 117.01(9) . . ?
P001 N008 H008 115.5(11) . . ?
C00N N008 P001 125.58(8) . . ?
C00N N008 H008 114.8(11) . . ?
P002 N009 H009 116.9(13) . . ?
C00M N009 P002 126.53(8) . . ?
C00M N009 H009 115.5(13) . . ?
P001 N00A H00A 118.3(11) . . ?
C00H N00A P001 126.67(8) . . ?
C00H N00A H00A 115.1(11) . . ?
P002 N00B H00B 112.1(12) . . ?
C00K N00B P002 128.45(8) . . ?
C00K N00B H00B 113.9(12) . . ?
P001 N00C H00C 114.0(12) . . ?
C00J N00C P001 127.09(7) . . ?
C00J N00C H00C 118.9(12) . . ?
P002 N00D H00D 118.3(11) . . ?
C00I N00D P002 125.35(8) . . ?
C00I N00D H00D 115.3(11) . . ?
C00H N00E C00X 118.05(11) . . ?
C00M N00F C019 116.46(13) . . ?
C00N C0 H0 118(3) . . ?
C017 C0 C00N 107.7(8) . . ?
C017 C0 H0 132(3) . . ?
N00A C00H C00L 122.80(10) . . ?
N00E C00H N00A 114.70(10) . . ?
N00E C00H C00L 122.50(11) . . ?
N005 C00I N00D 115.08(9) . . ?
N005 C00I C00T 122.77(10) . . ?
N00D C00I C00T 122.16(10) . . ?
N006 C00J N00C 117.48(9) . . ?
N006 C00J C00U 122.96(10) . . ?
C00U C00J N00C 119.56(10) . . ?
N007 C00K N00B 118.71(10) . . ?
N007 C00K C00S 123.02(10) . . ?
N00B C00K C00S 118.26(9) . . ?
C00H C00L H00L 121.2(10) . . ?
C011 C00L C00H 118.05(12) . . ?
C011 C00L H00L 120.7(10) . . ?
N009 C00M C00Z 122.51(11) . . ?
N00F C00M N009 113.85(11) . . ?
N00F C00M C00Z 123.64(11) . . ?
N008 C00N C0 111.4(5) . . ?
N008 C00N C1 121.9(5) . . ?
N0 C00N N008 119.2(4) . . ?
N0 C00N C0 129.1(6) . . ?
N0AA C00N N008 120.5(4) . . ?
N0AA C00N C1 117.6(7) . . ?
N007 C00O C010 124.29(10) . . ?
N007 C00O H00O 114.2(9) . . ?
C010 C00O H00O 121.5(9) . . ?
C00N N0 C016 118.6(6) . . ?
C00N N0 H1 127.1(18) . . ?
C016 N0 H1 113.2(18) . . ?
N006 C00Q C00W 124.46(10) . . ?
N006 C00Q H00Q 115.4(10) . . ?
C00W C00Q H00Q 120.1(10) . . ?
N005 C00R C00Y 124.00(12) . . ?
N005 C00R H00R 115.6(10) . . ?
C00Y C00R H00R 120.4(10) . . ?
C00K C00S H00S 118.7(9) . . ?
C00V C00S C00K 118.54(10) . . ?
C00V C00S H00S 122.8(9) . . ?
C00I C00T H00T 120.0(10) . . ?
C013 C00T C00I 118.11(11) . . ?
C013 C00T H00T 121.9(10) . . ?
C00J C00U H00U 118.9(11) . . ?
C012 C00U C00J 118.50(11) . . ?
C012 C00U H00U 122.6(11) . . ?
C00S C00V C010 119.34(11) . . ?
C00S C00V H00V 119.4(11) . . ?
C010 C00V H00V 121.3(11) . . ?
C00Q C00W C012 117.42(11) . . ?
C00Q C00W H00W 121.1(10) . . ?
C012 C00W H00W 121.4(10) . . ?
N00E C00X C014 123.57(12) . . ?
N00E C00X H00X 114.2(10) . . ?
C014 C00X H00X 122.2(10) . . ?
C00R C00Y C013 117.86(11) . . ?
C00R C00Y H00Y 119.4(12) . . ?
C013 C00Y H00Y 122.7(12) . . ?
C00M C00Z H00Z 120.4(11) . . ?
C018 C00Z C00M 117.85(14) . . ?
C018 C00Z H00Z 121.8(11) . . ?
C00O C010 C00V 117.80(10) . . ?
C00O C010 H010 120.0(10) . . ?
C00V C010 H010 122.2(10) . . ?
C00L C011 C014 119.97(12) . . ?
C00L C011 H011 117.3(10) . . ?
C014 C011 H011 122.8(10) . . ?
C00U C012 C00W 119.55(11) . . ?
C00U C012 H012 120.0(10) . . ?
C00W C012 H012 120.4(10) . . ?
C00T C013 C00Y 119.68(12) . . ?
C00T C013 H013 118.6(11) . . ?
C00Y C013 H013 121.7(11) . . ?
C00X C014 C011 117.85(12) . . ?
C00X C014 H014 121.0(12) . . ?
C011 C014 H014 121.1(12) . . ?
C016 C015 H015 123.0(13) . . ?
C017 C015 C016 117.85(13) . . ?
C017 C015 H015 119.2(13) . . ?
N0 C016 H016 119.9(13) . . ?
C015 C016 N0 119.1(4) . . ?
C015 C016 H016 120.8(13) . . ?
C1 C016 C015 122.2(4) . . ?
C1 C016 H016 116.9(13) . . ?
C0 C017 H017 112.3(13) . . ?
C015 C017 C0 127.5(5) . . ?
C015 C017 H017 120.2(12) . . ?
N0AA C017 C015 117.6(4) . . ?
N0AA C017 H017 122.1(12) . . ?
C00Z C018 H018 120.4(13) . . ?
C01A C018 C00Z 119.52(16) . . ?
C01A C018 H018 120.1(13) . . ?
N00F C019 C01A 124.23(15) . . ?
N00F C019 H019 114.1(14) . . ?
C01A C019 H019 121.7(13) . . ?
C018 C01A H01A 121.1(13) . . ?
C019 C01A C018 118.29(13) . . ?
C019 C01A H01A 120.6(13) . . ?
H1A O1 H1B 109.5 . . ?
C00N N0AA C017 126.4(8) . . ?
C00N N0AA H0 113(2) . . ?
C017 N0AA H0 121(2) . . ?
C00N C1 H1 117.9(19) . . ?
C016 C1 C00N 118.0(7) . . ?
C016 C1 H1 124.0(17) . . ?

_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_mb1k_c3__twin1
_database_code_depnum_ccdc_archive 'CCDC 1956237'
loop_
_audit_author_name
_audit_author_address
'Dan G Dumitrescu'
;Sincrotrone Elettra Trieste
Italy
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_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         '0.5(C6 H6 Cu2 O12), C2 H8 N'
_chemical_formula_sum            'C5 H11 Cu N O6'
_chemical_formula_weight         244.69
_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'
Cu Cu 0.3450 1.2548 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.5393(16)
_cell_length_b                   8.6391(6)
_cell_length_c                   8.8358(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.746(11)
_cell_angle_gamma                90
_cell_volume                     876.41(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1900
_cell_measurement_theta_min      2.7160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3048
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         31.758
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    0.13    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   SCW
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                951
_reflns_number_total             1239
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.371
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1996P)²+0.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N005(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008)
3.c Idealised Me refined as rotating group:
 C007(H00C,H00D,H00E)
;
_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
Cu01 Cu 0.500000 0.500000 0.000000 0.0356(5) Uani 1 2 d S T P . .
O002 O 0.3463(3) 0.3938(3) 0.0074(4) 0.0392(8) Uani 1 1 d . . . . .
O003 O 0.5717(3) 0.2320(3) 0.3797(4) 0.0394(8) Uani 1 1 d . . . . .
O004 O 0.5600(3) 0.4135(4) 0.2020(4) 0.0405(8) Uani 1 1 d . . . . .
N005 N 0.750000 0.4331(6) 0.500000 0.0400(13) Uani 1 2 d S T P . .
H00A H 0.696278 0.372463 0.451104 0.048 Uiso 0.5 1 calc R . . . .
H00B H 0.803723 0.372463 0.548896 0.048 Uiso 0.5 1 calc R . . . .
C006 C 0.5279(4) 0.2871(5) 0.2588(5) 0.0387(10) Uani 1 1 d . . . . .
H006 H 0.467358 0.232755 0.205441 0.046 Uiso 1 1 calc R . . . .
C007 C 0.6955(5) 0.5271(6) 0.6110(7) 0.0382(11) Uani 1 1 d . . . . .
H00C H 0.637721 0.593328 0.558880 0.057 Uiso 1 1 calc GR . . . .
H00D H 0.753704 0.589199 0.667583 0.057 Uiso 1 1 calc GR . . . .
H00E H 0.659195 0.460586 0.679398 0.057 Uiso 1 1 calc GR . . . .
C008 C 0.250000 0.4625(8) 0.000000 0.0388(14) Uani 1 2 d S T P . .
H008 H 0.250001 0.570154 -0.000001 0.047 Uiso 1 2 calc RS T P . .


_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
Cu01 O002 2.004(4) 5_665 ?
Cu01 O002 2.004(4) . ?
Cu01 O004 1.994(3) 5_665 ?
Cu01 O004 1.994(3) . ?
O002 C008 1.256(5) . ?
O003 C006 1.231(6) . ?
O004 C006 1.272(5) . ?
N005 H00A 0.8900 . ?
N005 H00B 0.8900 . ?
N005 C007 1.463(6) . ?
N005 C007 1.463(6) 2_656 ?
C006 H006 0.9300 . ?
C007 H00C 0.9600 . ?
C007 H00D 0.9600 . ?
C007 H00E 0.9600 . ?
C008 H008 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
O002 Cu01 O002 180.0 5_665 . ?
O004 Cu01 O002 91.62(13) 5_665 5_665 ?
O004 Cu01 O002 91.62(13) . . ?
O004 Cu01 O002 88.38(13) . 5_665 ?
O004 Cu01 O002 88.38(13) 5_665 . ?
O004 Cu01 O004 180.0 5_665 . ?
C008 O002 Cu01 124.3(3) . . ?
C006 O004 Cu01 125.9(3) . . ?
H00A N005 H00B 107.8 . . ?
C007 N005 H00A 109.1 . . ?
C007 N005 H00A 109.1 2_656 . ?
C007 N005 H00B 109.1 . . ?
C007 N005 H00B 109.1 2_656 . ?
C007 N005 C007 112.6(5) . 2_656 ?
O003 C006 O004 124.3(4) . . ?
O003 C006 H006 117.9 . . ?
O004 C006 H006 117.9 . . ?
N005 C007 H00C 109.5 . . ?
N005 C007 H00D 109.5 . . ?
N005 C007 H00E 109.5 . . ?
H00C C007 H00D 109.5 . . ?
H00C C007 H00E 109.5 . . ?
H00D C007 H00E 109.5 . . ?
O002 C008 O002 123.6(6) 2 . ?
O002 C008 H008 118.2 2 . ?
O002 C008 H008 118.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ms2kstar_c2
_database_code_depnum_ccdc_archive 'CCDC 1960317'
loop_
_audit_author_name
_audit_author_address
'Dan G. Dumitrescu '
;XRD beamline, Elettra Sincrotrone, Trieste
Italy
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 N6 O P '
_chemical_formula_sum            'C15 H15 N6 O P '
_chemical_formula_weight         326.3
_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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1018 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1453 0.1556 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3441 0.7121 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.0040(14)
_cell_length_b                   10.0040(14)
_cell_length_c                   28.420(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2463.2(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.644
_cell_measurement_theta_min      2.117
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.644
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   SCW
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1325
_reflns_number_total             1340
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.502
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0177(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.085
_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)+(0.0661P)²+3.4472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
P001 P 1.000000 1.000000 0.74226(2) 0.0096(2) Uani 1 3 d S T P . .
O002 O 1.000000 1.000000 0.79428(5) 0.0128(3) Uani 1 3 d S T P . .
N003 N 0.89576(11) 0.82560(11) 0.71918(3) 0.0118(2) Uani 1 1 d . . . . .
N004 N 0.67581(12) 0.59076(12) 0.70494(3) 0.0163(3) Uani 1 1 d . . . . .
C005 C 0.74775(13) 0.71153(13) 0.73412(4) 0.0127(3) Uani 1 1 d . . . . .
C006 C 0.68159(14) 0.72287(14) 0.77625(4) 0.0203(3) Uani 1 1 d . . . . .
C007 C 0.53593(17) 0.60405(18) 0.78831(5) 0.0310(4) Uani 1 1 d . . . . .
C008 C 0.53483(16) 0.47676(16) 0.71772(5) 0.0255(3) Uani 1 1 d . . . . .
C009 C 0.46077(18) 0.47761(18) 0.75851(6) 0.0341(4) Uani 1 1 d . . . . .
H006 H 0.742(2) 0.814(2) 0.7950(6) 0.030(5) Uiso 1 1 d . . . . .
H009 H 0.356(3) 0.389(3) 0.7650(8) 0.044(6) Uiso 1 1 d . . . . .
H007 H 0.479(3) 0.608(2) 0.8167(7) 0.040(5) Uiso 1 1 d . . . . .
H003 H 0.926(2) 0.804(2) 0.6948(8) 0.035(5) Uiso 1 1 d . . . . .
H008 H 0.488(2) 0.392(2) 0.6965(7) 0.030(5) Uiso 1 1 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
P001 O002 1.4784(14) . ?
P001 N003 1.6560(10) 2_765 ?
P001 N003 1.6560(10) . ?
P001 N003 1.6560(10) 3_675 ?
N003 C005 1.4090(14) . ?
N003 H003 0.82(2) . ?
N004 C005 1.3401(15) . ?
N004 C008 1.3465(16) . ?
C005 C006 1.4000(16) . ?
C006 C007 1.3862(18) . ?
C006 H006 0.97(2) . ?
C007 C009 1.3897(19) . ?
C007 H007 1.00(2) . ?
C008 C009 1.3783(19) . ?
C008 H008 0.95(2) . ?
C009 H009 0.99(2) . ?

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
O002 P001 N003 113.34(4) . . ?
O002 P001 N003 113.34(4) . 3_675 ?
O002 P001 N003 113.34(4) . 2_765 ?
N003 P001 N003 105.34(4) . 3_675 ?
N003 P001 N003 105.34(4) . 2_765 ?
N003 P001 N003 105.34(4) 2_765 3_675 ?
P001 N003 H003 119.0(15) . . ?
C005 N003 P001 125.95(8) . . ?
C005 N003 H003 114.6(15) . . ?
C005 N004 C008 117.36(10) . . ?
N004 C005 N003 114.64(10) . . ?
N004 C005 C006 122.67(11) . . ?
C006 C005 N003 122.69(10) . . ?
C005 C006 H006 117.0(12) . . ?
C007 C006 C005 118.60(11) . . ?
C007 C006 H006 124.4(12) . . ?
C006 C007 C009 119.23(12) . . ?
C006 C007 H007 122.7(13) . . ?
C009 C007 H007 118.0(13) . . ?
N004 C008 C009 124.07(12) . . ?
N004 C008 H008 115.0(12) . . ?
C009 C008 H008 121.0(12) . . ?
C007 C009 H009 123.3(13) . . ?
C008 C009 C007 118.06(13) . . ?
C008 C009 H009 118.6(13) . . ?

_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_ms3k_c2
_database_code_depnum_ccdc_archive 'CCDC 1956238'
loop_
_audit_author_name
_audit_author_address
'Dan G Dumitrescu'
;Sincrotrone Elettra Trieste
Italy
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Co N12 O2 P2, 3.053(Cl)'
_chemical_formula_sum            'C30 H32 Cl3.05 Co N12 O2 P2'
_chemical_formula_weight         821.77
_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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1018 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1453 0.1556 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3554 0.9393 '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                   8.5130(17)
_cell_length_b                   15.816(3)
_cell_length_c                   26.981(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.06(3)
_cell_angle_gamma                90
_cell_volume                     3627.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.666
_cell_measurement_theta_min      1.470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1683.6
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51573
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.666
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   SCW
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7105
_reflns_number_total             8709
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.936
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0096(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8709
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.040
_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)+(0.0821P)²+3.1761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 1*[Sof(Cl01)]+1*[Sof(Cl3)]+1*[Sof(Cl1)]+1*[Sof(Cl06)]+1*[Sof(Cl0A)]+1*
 [Sof(Cl2)]+1*[Sof(Cl4)]+1*[Sof(Cl1A)]+1*[Sof(Cl05)]+1*[Sof(Cl2A)]=3 with esd
 of 0.01
 1*[Sof(Cl01)]+1*[Sof(Cl3)]+1*[Sof(Cl1)]+1*[Sof(Cl06)]+1*[Sof(Cl0A)]+1*
 [Sof(Cl2)]+1*[Sof(Cl4)]+1*[Sof(Cl1A)]+1*[Sof(Cl05)]+1*[Sof(Cl2A)]=3 with esd
 of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00E(H00E), N00F(H00F), N00G(H00G), N00H(H00H), N00I(H00I),
 N00J(H00J), N00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C01A(H01A), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H)
;
_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
Co01 Co 0.500000 0.000000 0.500000 0.02727(13) Uani 1 2 d S T P . .
Co02 Co 0.000000 0.500000 0.500000 0.02897(13) Uani 1 2 d S T P . .
P003 P 0.10279(6) 0.45179(3) 0.39742(2) 0.03202(15) Uani 1 1 d . . . . .
P004 P 0.61494(6) 0.04898(3) 0.39919(2) 0.03102(15) Uani 1 1 d . . . . .
Cl05 Cl 0.60600(12) -0.22771(6) 0.21277(3) 0.0432(3) Uani 0.654(3) 1 d . . . .
.
Cl06 Cl 0.3789(2) 0.10907(10) 0.22544(8) 0.0413(9) Uani 0.461(11) 1 d . . . . .
O007 O 0.66080(17) 0.03993(9) 0.45334(6) 0.0324(3) Uani 1 1 d . . . . .
O008 O 0.15332(17) 0.45789(9) 0.45143(6) 0.0341(3) Uani 1 1 d . . . . .
N009 N 0.4477(2) -0.10707(10) 0.44907(7) 0.0312(4) Uani 1 1 d . . . . .
N00A N 0.3154(2) 0.07337(11) 0.45550(7) 0.0311(4) Uani 1 1 d . . . . .
N00B N -0.1910(2) 0.42953(11) 0.45769(7) 0.0326(4) Uani 1 1 d . . . . .
N00C N -0.0551(2) 0.60820(11) 0.45012(7) 0.0332(4) Uani 1 1 d . . . . .
N00D N 0.2192(2) 0.41649(12) 0.35892(8) 0.0385(4) Uani 1 1 d . . . . .
H00D H 0.193715 0.369970 0.344065 0.046 Uiso 1 1 calc R . . . .
N00E N 0.7383(2) 0.08329(12) 0.36252(7) 0.0376(4) Uani 1 1 d . . . . .
H00E H 0.720049 0.132035 0.349307 0.045 Uiso 1 1 calc R . . . .
N00F N 0.5522(2) -0.04443(11) 0.37794(8) 0.0361(4) Uani 1 1 d . . . . .
H00F H 0.571024 -0.053750 0.347418 0.043 Uiso 1 1 calc R . . . .
N00G N 0.4727(2) 0.12013(12) 0.39166(7) 0.0381(4) Uani 1 1 d . . . . .
H00G H 0.487683 0.160037 0.370776 0.046 Uiso 1 1 calc R . . . .
N00H N 0.0454(2) 0.54742(12) 0.37797(8) 0.0380(4) Uani 1 1 d . . . . .
H00H H 0.067172 0.558642 0.347913 0.046 Uiso 1 1 calc R . . . .
N00I N -0.0467(2) 0.38429(12) 0.39060(7) 0.0376(4) Uani 1 1 d . . . . .
H00I H -0.039124 0.346336 0.368026 0.045 Uiso 1 1 calc R . . . .
N00J N 0.4304(3) 0.41504(14) 0.31029(8) 0.0465(5) Uani 1 1 d . . . . .
H00J H 0.386912 0.371864 0.295847 0.056 Uiso 1 1 calc R . . . .
N00K N 0.9509(3) 0.08039(14) 0.31424(8) 0.0449(5) Uani 1 1 d . . . . .
H00K H 0.913771 0.126111 0.300937 0.054 Uiso 1 1 calc R . . . .
C00L C 0.4269(3) -0.17941(14) 0.37011(10) 0.0386(5) Uani 1 1 d . . . . .
H00L H 0.450781 -0.180729 0.336882 0.046 Uiso 1 1 calc R . . . .
C00M C 0.4747(2) -0.11024(13) 0.40062(9) 0.0324(4) Uani 1 1 d . . . . .
C00N C -0.0828(3) 0.68183(14) 0.37181(10) 0.0416(5) Uani 1 1 d . . . . .
H00N H -0.061495 0.683948 0.338381 0.050 Uiso 1 1 calc R . . . .
C00O C -0.0313(2) 0.61235(13) 0.40159(9) 0.0347(5) Uani 1 1 d . . . . .
C00P C 0.3326(3) 0.12224(13) 0.41533(8) 0.0335(4) Uani 1 1 d . . . . .
C00Q C 0.1729(2) 0.07435(14) 0.47579(9) 0.0373(5) Uani 1 1 d . . . . .
H00Q H 0.158496 0.039746 0.503037 0.045 Uiso 1 1 calc R . . . .
C00R C -0.1818(3) 0.38191(13) 0.41691(8) 0.0336(4) Uani 1 1 d . . . . .
C00S C -0.3306(2) 0.42855(14) 0.48031(10) 0.0378(5) Uani 1 1 d . . . . .
H00S H -0.339739 0.462475 0.508160 0.045 Uiso 1 1 calc R . . . .
C00T C 0.3445(3) -0.24469(14) 0.39029(10) 0.0431(5) Uani 1 1 d . . . . .
H00T H 0.309565 -0.290051 0.370719 0.052 Uiso 1 1 calc R . . . .
C00U C -0.1649(3) 0.74618(14) 0.39310(12) 0.0474(6) Uani 1 1 d . . . . .
H00U H -0.202323 0.791617 0.374041 0.057 Uiso 1 1 calc R . . . .
C00V C 0.3696(3) -0.17331(13) 0.46813(9) 0.0374(5) Uani 1 1 d . . . . .
H00V H 0.352069 -0.172687 0.501862 0.045 Uiso 1 1 calc R . . . .
C00W C -0.4444(3) 0.32901(14) 0.42361(10) 0.0430(6) Uani 1 1 d . . . . .
H00W H -0.527674 0.294675 0.412480 0.052 Uiso 1 1 calc R . . . .
C00X C -0.4589(3) 0.38056(15) 0.46456(10) 0.0434(5) Uani 1 1 d . . . . .
H00X H -0.552215 0.382763 0.480929 0.052 Uiso 1 1 calc R . . . .
C00Y C -0.3065(3) 0.32886(14) 0.39956(10) 0.0408(5) Uani 1 1 d . . . . .
H00Y H -0.295205 0.294231 0.372122 0.049 Uiso 1 1 calc R . . . .
C00Z C 0.0699(3) 0.17656(15) 0.41831(10) 0.0451(6) Uani 1 1 d . . . . .
H00Z H -0.010877 0.211931 0.406416 0.054 Uiso 1 1 calc R . . . .
C010 C 0.0475(3) 0.12396(15) 0.45825(11) 0.0448(6) Uani 1 1 d . . . . .
H010 H -0.048757 0.121892 0.472940 0.054 Uiso 1 1 calc R . . . .
Cl01 Cl 0.2429(3) 0.29365(18) 0.24897(10) 0.0757(9) Uani 0.361(3) 1 d . . . . .
C012 C 0.9344(3) -0.03109(17) 0.37115(10) 0.0453(6) Uani 1 1 d . . . . .
H012 H 0.884517 -0.058768 0.396339 0.054 Uiso 1 1 calc R . . . .
C013 C -0.1330(3) 0.67352(14) 0.47017(10) 0.0408(5) Uani 1 1 d . . . . .
H013 H -0.148433 0.672008 0.504024 0.049 Uiso 1 1 calc R . . . .
C014 C 0.4291(3) 0.52337(17) 0.36978(10) 0.0446(5) Uani 1 1 d . . . . .
H014 H 0.382315 0.551346 0.395487 0.054 Uiso 1 1 calc R . . . .
C015 C -0.1911(3) 0.74230(15) 0.44330(11) 0.0472(6) Uani 1 1 d . . . . .
H015 H -0.246253 0.784895 0.458560 0.057 Uiso 1 1 calc R . . . .
C016 C 0.3143(3) -0.24171(14) 0.44039(10) 0.0432(5) Uani 1 1 d . . . . .
H016 H 0.258263 -0.284734 0.454935 0.052 Uiso 1 1 calc R . . . .
C017 C 0.2116(3) 0.17648(14) 0.39621(10) 0.0418(5) Uani 1 1 d . . . . .
H017 H 0.227791 0.211371 0.369208 0.050 Uiso 1 1 calc R . . . .
C018 C 0.8683(3) 0.04320(15) 0.35027(9) 0.0384(5) Uani 1 1 d . . . . .
C019 C 0.3540(3) 0.45284(15) 0.34745(9) 0.0387(5) Uani 1 1 d . . . . .
C01A C 0.5706(3) 0.55140(19) 0.35403(11) 0.0524(6) Uani 1 1 d . . . . .
H01A H 0.618586 0.598358 0.369058 0.063 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5279(4) 0.22256(19) 0.30463(11) 0.0749(11) Uani 0.331(4) 1 d . . . . .
Cl2 Cl 0.5818(5) -0.0526(3) 0.27223(11) 0.0966(15) Uani 0.398(5) 1 d . . . . .
C01D C 1.0884(3) 0.04977(19) 0.29797(10) 0.0495(6) Uani 1 1 d . . . . .
H01D H 1.139494 0.078710 0.273519 0.059 Uiso 1 1 calc R . . . .
C01E C 1.0720(3) -0.0629(2) 0.35456(11) 0.0529(6) Uani 1 1 d . . . . .
H01E H 1.113685 -0.112414 0.368454 0.063 Uiso 1 1 calc R . . . .
C01F C 0.5714(3) 0.4417(2) 0.29472(10) 0.0524(7) Uani 1 1 d . . . . .
H01F H 0.618455 0.412554 0.269492 0.063 Uiso 1 1 calc R . . . .
C01G C 0.6438(3) 0.5098(2) 0.31547(11) 0.0531(7) Uani 1 1 d . . . . .
H01G H 0.739383 0.528793 0.304538 0.064 Uiso 1 1 calc R . . . .
C01H C 1.1509(3) -0.0222(2) 0.31705(11) 0.0522(6) Uani 1 1 d . . . . .
H01H H 1.243654 -0.044159 0.305669 0.063 Uiso 1 1 calc R . . . .
Cl3 Cl 0.3992(5) 0.2277(2) 0.28709(11) 0.0451(13) Uani 0.180(3) 1 d . . . . .
Cl4 Cl 0.6227(6) -0.1106(4) 0.27502(17) 0.0594(19) Uani 0.172(5) 1 d . . . . .
Cl2A Cl 0.7495(12) -0.2937(7) 0.2510(4) 0.073(4) Uani 0.089(3) 1 d . . . . .
Cl1A Cl 0.4764(15) -0.2215(8) 0.1991(4) 0.080(5) Uani 0.087(4) 1 d . . . . .
Cl0A Cl 0.4253(17) 0.0692(15) 0.2336(3) 0.155(7) Uani 0.320(13) 1 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
Co01 O007 2.0102(15) 3_656 ?
Co01 O007 2.0102(16) . ?
Co01 N009 2.2111(18) 3_656 ?
Co01 N009 2.2110(18) . ?
Co01 N00A 2.2487(18) 3_656 ?
Co01 N00A 2.2487(18) . ?
Co02 O008 2.0117(16) 3_566 ?
Co02 O008 2.0118(16) . ?
Co02 N00B 2.2340(18) 3_566 ?
Co02 N00B 2.2340(18) . ?
Co02 N00C 2.2119(18) 3_566 ?
Co02 N00C 2.2119(18) . ?
P003 O008 1.5002(17) . ?
P003 N00D 1.576(2) . ?
P003 N00H 1.6656(19) . ?
P003 N00I 1.6639(19) . ?
P004 O007 1.4990(16) . ?
P004 N00E 1.577(2) . ?
P004 N00F 1.6625(19) . ?
P004 N00G 1.6573(19) . ?
Cl05 Cl2A 1.873(10) . ?
Cl05 Cl1A 1.148(13) . ?
Cl06 Cl0A 0.77(3) . ?
N009 C00M 1.340(3) . ?
N009 C00V 1.357(3) . ?
N00A C00P 1.346(3) . ?
N00A C00Q 1.357(3) . ?
N00B C00R 1.339(3) . ?
N00B C00S 1.364(3) . ?
N00C C00O 1.337(3) . ?
N00C C013 1.356(3) . ?
N00D H00D 0.8600 . ?
N00D C019 1.335(3) . ?
N00E H00E 0.8600 . ?
N00E C018 1.333(3) . ?
N00F H00F 0.8600 . ?
N00F C00M 1.391(3) . ?
N00G H00G 0.8600 . ?
N00G C00P 1.383(3) . ?
N00H H00H 0.8600 . ?
N00H C00O 1.390(3) . ?
N00I H00I 0.8600 . ?
N00I C00R 1.384(3) . ?
N00J H00J 0.8600 . ?
N00J C019 1.362(3) . ?
N00J C01F 1.360(4) . ?
N00K H00K 0.8600 . ?
N00K C018 1.363(3) . ?
N00K C01D 1.361(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.416(3) . ?
C00L C00T 1.377(3) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.417(3) . ?
C00N C00U 1.377(4) . ?
C00P C017 1.417(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.387(3) . ?
C00R C00Y 1.413(3) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C016 1.390(4) . ?
C00U H00U 0.9300 . ?
C00U C015 1.385(4) . ?
C00V H00V 0.9300 . ?
C00V C016 1.384(3) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.384(4) . ?
C00W C00Y 1.371(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.383(4) . ?
C00Z C017 1.374(4) . ?
C010 H010 0.9300 . ?
Cl01 Cl3 1.941(5) . ?
Cl01 Cl1A 2.406(11) 2 ?
C012 H012 0.9300 . ?
C012 C018 1.407(4) . ?
C012 C01E 1.372(4) . ?
C013 H013 0.9300 . ?
C013 C015 1.384(3) . ?
C014 H014 0.9300 . ?
C014 C019 1.405(4) . ?
C014 C01A 1.373(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01G 1.404(4) . ?
Cl1 Cl3 1.173(5) . ?
Cl2 Cl4 0.982(5) . ?
C01D H01D 0.9300 . ?
C01D C01H 1.347(4) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.401(4) . ?
C01F H01F 0.9300 . ?
C01F C01G 1.349(5) . ?
C01G H01G 0.9300 . ?
C01H H01H 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
O007 Co01 O007 180.0 3_656 . ?
O007 Co01 N009 88.43(6) . . ?
O007 Co01 N009 91.57(7) . 3_656 ?
O007 Co01 N009 91.57(7) 3_656 . ?
O007 Co01 N009 88.43(6) 3_656 3_656 ?
O007 Co01 N00A 89.05(6) . . ?
O007 Co01 N00A 90.95(6) . 3_656 ?
O007 Co01 N00A 89.05(6) 3_656 3_656 ?
O007 Co01 N00A 90.95(6) 3_656 . ?
N009 Co01 N009 180.0 . 3_656 ?
N009 Co01 N00A 87.23(6) 3_656 3_656 ?
N009 Co01 N00A 92.77(6) . 3_656 ?
N009 Co01 N00A 92.77(6) 3_656 . ?
N009 Co01 N00A 87.23(6) . . ?
N00A Co01 N00A 180.00(7) . 3_656 ?
O008 Co02 O008 180.0 3_566 . ?
O008 Co02 N00B 91.04(7) 3_566 . ?
O008 Co02 N00B 88.96(7) . . ?
O008 Co02 N00B 88.96(7) 3_566 3_566 ?
O008 Co02 N00B 91.04(7) . 3_566 ?
O008 Co02 N00C 89.06(7) 3_566 3_566 ?
O008 Co02 N00C 90.94(7) 3_566 . ?
O008 Co02 N00C 89.06(7) . . ?
O008 Co02 N00C 90.94(7) . 3_566 ?
N00B Co02 N00B 180.0 3_566 . ?
N00C Co02 N00B 92.86(7) . 3_566 ?
N00C Co02 N00B 87.14(7) . . ?
N00C Co02 N00B 87.14(7) 3_566 3_566 ?
N00C Co02 N00B 92.86(7) 3_566 . ?
N00C Co02 N00C 180.0 3_566 . ?
O008 P003 N00D 120.36(10) . . ?
O008 P003 N00H 108.17(10) . . ?
O008 P003 N00I 109.07(10) . . ?
N00D P003 N00H 107.35(10) . . ?
N00D P003 N00I 101.76(11) . . ?
N00I P003 N00H 109.76(11) . . ?
O007 P004 N00E 119.80(10) . . ?
O007 P004 N00F 108.27(10) . . ?
O007 P004 N00G 109.57(10) . . ?
N00E P004 N00F 107.57(10) . . ?
N00E P004 N00G 101.29(10) . . ?
N00G P004 N00F 110.00(11) . . ?
Cl1A Cl05 Cl2A 144.2(7) . . ?
P004 O007 Co01 119.32(9) . . ?
P003 O008 Co02 119.45(9) . . ?
C00M N009 Co01 126.54(14) . . ?
C00M N009 C00V 117.00(19) . . ?
C00V N009 Co01 116.25(16) . . ?
C00P N00A Co01 128.56(14) . . ?
C00P N00A C00Q 117.16(18) . . ?
C00Q N00A Co01 113.88(15) . . ?
C00R N00B Co02 128.86(14) . . ?
C00R N00B C00S 116.85(19) . . ?
C00S N00B Co02 113.87(15) . . ?
C00O N00C Co02 126.55(14) . . ?
C00O N00C C013 117.1(2) . . ?
C013 N00C Co02 116.05(17) . . ?
P003 N00D H00D 117.3 . . ?
C019 N00D P003 125.38(18) . . ?
C019 N00D H00D 117.3 . . ?
P004 N00E H00E 117.2 . . ?
C018 N00E P004 125.57(17) . . ?
C018 N00E H00E 117.2 . . ?
P004 N00F H00F 114.2 . . ?
C00M N00F P004 131.62(17) . . ?
C00M N00F H00F 114.2 . . ?
P004 N00G H00G 116.5 . . ?
C00P N00G P004 127.01(16) . . ?
C00P N00G H00G 116.5 . . ?
P003 N00H H00H 114.2 . . ?
C00O N00H P003 131.57(17) . . ?
C00O N00H H00H 114.2 . . ?
P003 N00I H00I 116.1 . . ?
C00R N00I P003 127.76(16) . . ?
C00R N00I H00I 116.1 . . ?
C019 N00J H00J 118.1 . . ?
C01F N00J H00J 118.1 . . ?
C01F N00J C019 123.7(3) . . ?
C018 N00K H00K 117.9 . . ?
C01D N00K H00K 117.9 . . ?
C01D N00K C018 124.2(2) . . ?
C00M C00L H00L 120.4 . . ?
C00T C00L H00L 120.4 . . ?
C00T C00L C00M 119.1(2) . . ?
N009 C00M N00F 120.73(19) . . ?
N009 C00M C00L 122.5(2) . . ?
N00F C00M C00L 116.8(2) . . ?
C00O C00N H00N 120.5 . . ?
C00U C00N H00N 120.5 . . ?
C00U C00N C00O 119.0(2) . . ?
N00C C00O N00H 120.81(19) . . ?
N00C C00O C00N 122.3(2) . . ?
N00H C00O C00N 116.9(2) . . ?
N00A C00P N00G 119.47(18) . . ?
N00A C00P C017 122.2(2) . . ?
N00G C00P C017 118.3(2) . . ?
N00A C00Q H00Q 118.1 . . ?
N00A C00Q C010 123.8(2) . . ?
C010 C00Q H00Q 118.1 . . ?
N00B C00R N00I 119.53(19) . . ?
N00B C00R C00Y 122.0(2) . . ?
N00I C00R C00Y 118.5(2) . . ?
N00B C00S H00S 117.9 . . ?
N00B C00S C00X 124.3(2) . . ?
C00X C00S H00S 117.9 . . ?
C00L C00T H00T 120.5 . . ?
C00L C00T C016 118.9(2) . . ?
C016 C00T H00T 120.5 . . ?
C00N C00U H00U 120.4 . . ?
C00N C00U C015 119.1(2) . . ?
C015 C00U H00U 120.4 . . ?
N009 C00V H00V 118.0 . . ?
N009 C00V C016 123.9(2) . . ?
C016 C00V H00V 118.0 . . ?
C00X C00W H00W 120.2 . . ?
C00Y C00W H00W 120.2 . . ?
C00Y C00W C00X 119.6(2) . . ?
C00S C00X C00W 117.9(2) . . ?
C00S C00X H00X 121.1 . . ?
C00W C00X H00X 121.1 . . ?
C00R C00Y H00Y 120.4 . . ?
C00W C00Y C00R 119.3(2) . . ?
C00W C00Y H00Y 120.4 . . ?
C010 C00Z H00Z 120.1 . . ?
C017 C00Z H00Z 120.1 . . ?
C017 C00Z C010 119.9(2) . . ?
C00Q C010 H010 121.0 . . ?
C00Z C010 C00Q 118.1(2) . . ?
C00Z C010 H010 121.0 . . ?
Cl3 Cl01 Cl1A 99.7(4) . 2 ?
C018 C012 H012 119.8 . . ?
C01E C012 H012 119.8 . . ?
C01E C012 C018 120.4(2) . . ?
N00C C013 H013 118.0 . . ?
N00C C013 C015 123.9(3) . . ?
C015 C013 H013 118.0 . . ?
C019 C014 H014 119.7 . . ?
C01A C014 H014 119.7 . . ?
C01A C014 C019 120.7(3) . . ?
C00U C015 C013 118.4(2) . . ?
C00U C015 H015 120.8 . . ?
C013 C015 H015 120.8 . . ?
C00T C016 H016 120.7 . . ?
C00V C016 C00T 118.5(2) . . ?
C00V C016 H016 120.7 . . ?
C00P C017 H017 120.6 . . ?
C00Z C017 C00P 118.7(2) . . ?
C00Z C017 H017 120.6 . . ?
N00E C018 N00K 116.0(2) . . ?
N00E C018 C012 128.1(2) . . ?
N00K C018 C012 115.8(2) . . ?
N00D C019 N00J 115.6(2) . . ?
N00D C019 C014 128.3(2) . . ?
N00J C019 C014 116.1(2) . . ?
C014 C01A H01A 119.7 . . ?
C014 C01A C01G 120.6(3) . . ?
C01G C01A H01A 119.7 . . ?
N00K C01D H01D 119.8 . . ?
C01H C01D N00K 120.4(3) . . ?
C01H C01D H01D 119.8 . . ?
C012 C01E H01E 119.4 . . ?
C012 C01E C01H 121.2(3) . . ?
C01H C01E H01E 119.4 . . ?
N00J C01F H01F 119.6 . . ?
C01G C01F N00J 120.7(3) . . ?
C01G C01F H01F 119.6 . . ?
C01A C01G H01G 120.9 . . ?
C01F C01G C01A 118.1(3) . . ?
C01F C01G H01G 120.9 . . ?
C01D C01H C01E 118.0(3) . . ?
C01D C01H H01H 121.0 . . ?
C01E C01H H01H 121.0 . . ?
Cl1 Cl3 Cl01 148.3(3) . . ?
Cl05 Cl1A Cl01 125.7(8) . 2_545 ?

_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_ms1k_c3
_database_code_depnum_ccdc_archive 'CCDC 1956239'
loop_
_audit_author_name
_audit_author_address
'Dan G Dumitrescu'
;Sincrotrone Elettra Trieste
Italy
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H15 N6 O P), 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C36 H46 N14 O5 P2'
_chemical_formula_weight         816.81
_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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1018 0.0938 '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                   10.625(2)
_cell_length_b                   18.707(4)
_cell_length_c                   20.479(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.25(3)
_cell_angle_gamma                90
_cell_volume                     4028.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52157
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.667
_cell_measurement_theta_min      1.459
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57512
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.667
_diffrn_reflns_theta_min         1.459
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   SCW
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9586
_reflns_number_total             9811
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.630
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0765(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+2.0043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 N007(H007), N00A(H00A)
2.b Free rotating group:
 O006(H00B,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 N008(H008), N009(H009), N00C(H00C), N00G(H00G), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01N), C01H(H01H)
2.d Idealised Me refined as rotating group:
 C01I(H01O,H01P,H01Q), C01J(H01R,H01S,H01T), C01K(H01G,H01I,H01J), C01L(H01K,
 H01L,H01M)
;
_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
P001 P 0.45656(3) 0.88162(2) 0.47704(2) 0.01328(8) Uani 1 1 d . . . . .
P002 P 0.75353(3) 0.65654(2) 0.45107(2) 0.01559(9) Uani 1 1 d . . . . .
O003 O 0.38888(8) 0.93238(4) 0.51550(4) 0.01693(16) Uani 1 1 d . . . . .
O004 O 0.97919(9) 0.70101(6) 0.33141(5) 0.0291(2) Uani 1 1 d . . . . .
O005 O 0.78675(8) 0.59272(5) 0.41461(4) 0.02123(18) Uani 1 1 d . . . . .
O006 O 0.66870(11) 0.50499(5) 0.31460(5) 0.0324(2) Uani 1 1 d . . . . .
H00B H 0.700162 0.531012 0.346886 0.049 Uiso 1 1 d G . . . .
H00D H 0.648443 0.534262 0.283096 0.049 Uiso 1 1 d G . . . .
N007 N 0.75212(9) 0.64232(5) 0.53032(5) 0.01725(19) Uani 1 1 d . . . . .
H007 H 0.732374 0.681630 0.548120 0.021 Uiso 1 1 d R . . . .
N008 N 0.52153(9) 0.81207(5) 0.51871(5) 0.01529(18) Uani 1 1 d . . . . .
H008 H 0.602957 0.808665 0.522368 0.018 Uiso 1 1 calc R . . . .
N009 N 0.60982(9) 0.68922(5) 0.42597(5) 0.01637(19) Uani 1 1 d . . . . .
H009 H 0.605404 0.733665 0.415169 0.020 Uiso 1 1 calc R . . . .
N00A N 0.36195(9) 0.84525(5) 0.41534(5) 0.01562(18) Uani 1 1 d . . . . .
H00A H 0.405669 0.815587 0.395657 0.019 Uiso 1 1 d R . . . .
N00B N 0.63397(10) 0.83784(5) 0.37703(5) 0.01755(19) Uani 1 1 d . . . . .
N00C N 0.57730(9) 0.92354(5) 0.45154(5) 0.01597(18) Uani 1 1 d . . . . .
H00C H 0.598113 0.963571 0.470766 0.019 Uiso 1 1 calc R . . . .
N00D N 0.53490(10) 0.70652(5) 0.57717(5) 0.0184(2) Uani 1 1 d . . . . .
N00E N 0.80732(9) 0.80619(5) 0.51757(5) 0.0185(2) Uani 1 1 d . . . . .
N00F N 0.39105(9) 0.69177(5) 0.40365(5) 0.01703(19) Uani 1 1 d . . . . .
N00G N 0.85446(9) 0.72115(5) 0.44010(5) 0.01774(19) Uani 1 1 d . . . . .
H00G H 0.894720 0.715194 0.406955 0.021 Uiso 1 1 calc R . . . .
N00H N 0.81916(10) 0.60356(6) 0.63602(5) 0.0219(2) Uani 1 1 d . . . . .
O00I O 0.60142(12) 0.60543(6) 0.21598(5) 0.0374(3) Uani 1 1 d . . . . .
N00J N 0.49173(11) 0.71009(6) 0.21490(6) 0.0265(2) Uani 1 1 d . . . . .
N00K N 0.98182(11) 0.64158(6) 0.23480(5) 0.0250(2) Uani 1 1 d . . . . .
N00L N 0.21119(10) 0.83859(6) 0.32309(6) 0.0232(2) Uani 1 1 d . . . . .
C00M C 0.49498(11) 0.65168(6) 0.42061(5) 0.0157(2) Uani 1 1 d . . . . .
C00N C 0.45892(11) 0.75806(6) 0.54871(5) 0.0155(2) Uani 1 1 d . . . . .
C00O C 0.65043(10) 0.90319(6) 0.40317(5) 0.0154(2) Uani 1 1 d . . . . .
C00P C 0.84577(11) 0.60770(6) 0.57432(6) 0.0175(2) Uani 1 1 d . . . . .
C00Q C 0.88493(10) 0.78369(6) 0.47582(6) 0.0168(2) Uani 1 1 d . . . . .
C00R C 0.27826(10) 0.88136(6) 0.36754(5) 0.0160(2) Uani 1 1 d . . . . .
C00S C 0.32679(11) 0.75724(6) 0.54779(6) 0.0201(2) Uani 1 1 d . . . . .
H00S H 0.276265 0.794599 0.529043 0.024 Uiso 1 1 calc R . . . .
C00T C 0.70351(12) 0.82080(7) 0.32890(6) 0.0203(2) Uani 1 1 d . . . . .
H00T H 0.692201 0.775715 0.309830 0.024 Uiso 1 1 calc R . . . .
C00U C 0.80893(12) 0.93328(7) 0.33578(6) 0.0236(2) Uani 1 1 d . . . . .
H00U H 0.868070 0.964802 0.322544 0.028 Uiso 1 1 calc R . . . .
C00V C 0.99611(11) 0.82084(7) 0.46584(6) 0.0210(2) Uani 1 1 d . . . . .
H00V H 1.047317 0.804176 0.435895 0.025 Uiso 1 1 calc R . . . .
C00W C 0.26571(13) 0.95584(7) 0.36623(6) 0.0232(2) Uani 1 1 d . . . . .
H00W H 0.313382 0.984276 0.397862 0.028 Uiso 1 1 calc R . . . .
C00X C 0.95653(11) 0.57933(6) 0.55460(6) 0.0211(2) Uani 1 1 d . . . . .
H00X H 0.970925 0.582169 0.510939 0.025 Uiso 1 1 calc R . . . .
C00Y C 0.90584(13) 0.57153(7) 0.68109(7) 0.0263(3) Uani 1 1 d . . . . .
H00Y H 0.888360 0.568155 0.724203 0.032 Uiso 1 1 calc R . . . .
C00Z C 0.27665(11) 0.65956(6) 0.39669(6) 0.0211(2) Uani 1 1 d . . . . .
H00Z H 0.204477 0.687434 0.384955 0.025 Uiso 1 1 calc R . . . .
C010 C 0.84116(12) 0.86622(7) 0.55230(6) 0.0214(2) Uani 1 1 d . . . . .
H010 H 0.788691 0.881887 0.582036 0.026 Uiso 1 1 calc R . . . .
C011 C 0.17993(13) 0.98598(7) 0.31628(6) 0.0262(3) Uani 1 1 d . . . . .
H011 H 0.169093 1.035301 0.314311 0.031 Uiso 1 1 calc R . . . .
C012 C 0.27379(13) 0.69915(7) 0.57562(7) 0.0249(3) Uani 1 1 d . . . . .
H012 H 0.186041 0.696089 0.574055 0.030 Uiso 1 1 calc R . . . .
C013 C 0.73876(11) 0.95241(6) 0.38476(6) 0.0190(2) Uani 1 1 d . . . . .
H013 H 0.749710 0.996868 0.405110 0.023 Uiso 1 1 calc R . . . .
C014 C 1.01940(13) 0.54335(7) 0.66703(7) 0.0273(3) Uani 1 1 d . . . . .
H014 H 1.077518 0.522656 0.699890 0.033 Uiso 1 1 calc R . . . .
C015 C 0.79013(12) 0.86607(7) 0.30632(6) 0.0238(2) Uani 1 1 d . . . . .
H015 H 0.834701 0.852274 0.272493 0.029 Uiso 1 1 calc R . . . .
C016 C 0.48078(13) 0.65158(7) 0.60542(6) 0.0234(2) Uani 1 1 d . . . . .
H016 H 0.533501 0.615906 0.625692 0.028 Uiso 1 1 calc R . . . .
C017 C 1.04379(12) 0.54697(7) 0.60220(7) 0.0249(3) Uani 1 1 d . . . . .
H017 H 1.118403 0.527728 0.590856 0.030 Uiso 1 1 calc R . . . .
C018 C 0.94889(12) 0.90595(7) 0.54651(7) 0.0246(3) Uani 1 1 d . . . . .
H018 H 0.968478 0.946863 0.571716 0.030 Uiso 1 1 calc R . . . .
C019 C 0.26103(12) 0.58699(7) 0.40614(7) 0.0263(3) Uani 1 1 d . . . . .
H019 H 0.180540 0.566411 0.400969 0.032 Uiso 1 1 calc R . . . .
C01A C 1.02718(12) 0.88259(7) 0.50158(7) 0.0243(3) Uani 1 1 d . . . . .
H01A H 1.099597 0.908352 0.495761 0.029 Uiso 1 1 calc R . . . .
C01B C 0.11043(13) 0.94274(8) 0.26937(6) 0.0264(3) Uani 1 1 d . . . . .
H01B H 0.053183 0.961978 0.235288 0.032 Uiso 1 1 calc R . . . .
C01C C 0.35161(14) 0.64533(7) 0.60594(7) 0.0269(3) Uani 1 1 d . . . . .
H01C H 0.317724 0.606517 0.625838 0.032 Uiso 1 1 calc R . . . .
C01D C 0.93144(12) 0.65892(7) 0.28861(7) 0.0250(3) Uani 1 1 d . . . . .
H01D H 0.854596 0.637697 0.294274 0.030 Uiso 1 1 calc R . . . .
C01E C 0.48871(12) 0.57767(6) 0.43119(7) 0.0224(2) Uani 1 1 d . . . . .
H01E H 0.562185 0.550859 0.442910 0.027 Uiso 1 1 calc R . . . .
C01F C 0.12967(13) 0.86988(8) 0.27530(7) 0.0286(3) Uani 1 1 d . . . . .
H01F H 0.083085 0.840465 0.244115 0.034 Uiso 1 1 calc R . . . .
C01G C 0.52282(14) 0.64451(8) 0.23701(7) 0.0288(3) Uani 1 1 d . . . . .
H01N H 0.482092 0.626860 0.270924 0.035 Uiso 1 1 calc R . . . .
C01H C 0.36995(13) 0.54583(7) 0.42366(7) 0.0273(3) Uani 1 1 d . . . . .
H01H H 0.362824 0.496906 0.430294 0.033 Uiso 1 1 calc R . . . .
C01I C 0.55382(15) 0.74243(8) 0.16345(7) 0.0301(3) Uani 1 1 d . . . . .
H01O H 0.616246 0.710022 0.150955 0.045 Uiso 1 1 calc GR . . . .
H01P H 0.594622 0.786029 0.179613 0.045 Uiso 1 1 calc GR . . . .
H01Q H 0.491623 0.752602 0.125786 0.045 Uiso 1 1 calc GR . . . .
C01J C 0.39983(14) 0.75374(8) 0.24305(7) 0.0315(3) Uani 1 1 d . . . . .
H01R H 0.331909 0.766831 0.209040 0.047 Uiso 1 1 calc GR . . . .
H01S H 0.440822 0.796142 0.262044 0.047 Uiso 1 1 calc GR . . . .
H01T H 0.366093 0.727069 0.276643 0.047 Uiso 1 1 calc GR . . . .
C01K C 0.92090(17) 0.58985(9) 0.18735(7) 0.0368(3) Uani 1 1 d . . . . .
H01G H 0.973302 0.547989 0.187868 0.055 Uiso 1 1 calc GR . . . .
H01I H 0.909759 0.610535 0.144008 0.055 Uiso 1 1 calc GR . . . .
H01J H 0.839480 0.576912 0.198897 0.055 Uiso 1 1 calc GR . . . .
C01L C 1.10433(14) 0.67043(9) 0.22413(7) 0.0319(3) Uani 1 1 d . . . . .
H01K H 1.130199 0.706747 0.256401 0.048 Uiso 1 1 calc GR . . . .
H01L H 1.097245 0.690785 0.180729 0.048 Uiso 1 1 calc GR . . . .
H01M H 1.166412 0.632809 0.228234 0.048 Uiso 1 1 calc GR . . . .


_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
P001 O003 1.4838(8) . ?
P001 N008 1.6518(10) . ?
P001 N00A 1.6449(11) . ?
P001 N00C 1.6510(10) . ?
P002 O005 1.4775(9) . ?
P002 N007 1.6467(11) . ?
P002 N009 1.6565(10) . ?
P002 N00G 1.6524(11) . ?
O004 C01D 1.2322(16) . ?
O006 H00B 0.8500 . ?
O006 H00D 0.8500 . ?
N007 H007 0.8600 . ?
N007 C00P 1.4015(15) . ?
N008 H008 0.8600 . ?
N008 C00N 1.3993(14) . ?
N009 H009 0.8600 . ?
N009 C00M 1.3985(14) . ?
N00A H00A 0.8601 . ?
N00A C00R 1.3984(14) . ?
N00B C00O 1.3360(15) . ?
N00B C00T 1.3521(15) . ?
N00C H00C 0.8600 . ?
N00C C00O 1.3969(14) . ?
N00D C00N 1.3364(15) . ?
N00D C016 1.3479(16) . ?
N00E C00Q 1.3382(15) . ?
N00E C010 1.3501(15) . ?
N00F C00M 1.3388(15) . ?
N00F C00Z 1.3458(15) . ?
N00G H00G 0.8600 . ?
N00G C00Q 1.3931(14) . ?
N00H C00P 1.3361(16) . ?
N00H C00Y 1.3474(17) . ?
O00I C01G 1.2331(19) . ?
N00J C01G 1.3328(18) . ?
N00J C01I 1.4528(17) . ?
N00J C01J 1.4540(19) . ?
N00K C01D 1.3324(17) . ?
N00K C01K 1.4557(17) . ?
N00K C01L 1.4543(18) . ?
N00L C00R 1.3380(16) . ?
N00L C01F 1.3445(17) . ?
C00M C01E 1.4043(16) . ?
C00N C00S 1.4014(16) . ?
C00O C013 1.4043(16) . ?
C00P C00X 1.4021(16) . ?
C00Q C00V 1.4105(16) . ?
C00R C00W 1.3995(16) . ?
C00S H00S 0.9300 . ?
C00S C012 1.3838(17) . ?
C00T H00T 0.9300 . ?
C00T C015 1.3784(18) . ?
C00U H00U 0.9300 . ?
C00U C013 1.3801(17) . ?
C00U C015 1.3965(19) . ?
C00V H00V 0.9300 . ?
C00V C01A 1.3819(18) . ?
C00W H00W 0.9300 . ?
C00W C011 1.3884(17) . ?
C00X H00X 0.9300 . ?
C00X C017 1.3846(17) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.3843(19) . ?
C00Z H00Z 0.9300 . ?
C00Z C019 1.3845(18) . ?
C010 H010 0.9300 . ?
C010 C018 1.3840(18) . ?
C011 H011 0.9300 . ?
C011 C01B 1.385(2) . ?
C012 H012 0.9300 . ?
C012 C01C 1.3913(19) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C017 1.390(2) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01C 1.379(2) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01A 1.3961(19) . ?
C019 H019 0.9300 . ?
C019 C01H 1.3935(19) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01F 1.381(2) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01H 1.3838(18) . ?
C01F H01F 0.9300 . ?
C01G H01N 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01O 0.9600 . ?
C01I H01P 0.9600 . ?
C01I H01Q 0.9600 . ?
C01J H01R 0.9600 . ?
C01J H01S 0.9600 . ?
C01J H01T 0.9600 . ?
C01K H01G 0.9600 . ?
C01K H01I 0.9600 . ?
C01K H01J 0.9600 . ?
C01L H01K 0.9600 . ?
C01L H01L 0.9600 . ?
C01L H01M 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
O003 P001 N008 115.36(5) . . ?
O003 P001 N00A 112.53(5) . . ?
O003 P001 N00C 108.76(5) . . ?
N00A P001 N008 103.59(5) . . ?
N00A P001 N00C 111.74(5) . . ?
N00C P001 N008 104.56(5) . . ?
O005 P002 N007 113.84(5) . . ?
O005 P002 N009 114.69(5) . . ?
O005 P002 N00G 108.39(6) . . ?
N007 P002 N009 103.13(6) . . ?
N007 P002 N00G 110.48(6) . . ?
N00G P002 N009 105.97(5) . . ?
H00B O006 H00D 104.5 . . ?
P002 N007 H007 108.5 . . ?
C00P N007 P002 127.03(9) . . ?
C00P N007 H007 108.5 . . ?
P001 N008 H008 116.4 . . ?
C00N N008 P001 127.29(8) . . ?
C00N N008 H008 116.4 . . ?
P002 N009 H009 116.8 . . ?
C00M N009 P002 126.45(8) . . ?
C00M N009 H009 116.8 . . ?
P001 N00A H00A 108.4 . . ?
C00R N00A P001 126.51(8) . . ?
C00R N00A H00A 108.4 . . ?
C00O N00B C00T 117.00(10) . . ?
P001 N00C H00C 115.4 . . ?
C00O N00C P001 129.15(8) . . ?
C00O N00C H00C 115.4 . . ?
C00N N00D C016 117.97(11) . . ?
C00Q N00E C010 117.15(10) . . ?
C00M N00F C00Z 118.39(10) . . ?
P002 N00G H00G 114.7 . . ?
C00Q N00G P002 130.50(8) . . ?
C00Q N00G H00G 114.7 . . ?
C00P N00H C00Y 117.19(11) . . ?
C01G N00J C01I 120.90(12) . . ?
C01G N00J C01J 122.01(12) . . ?
C01I N00J C01J 117.02(12) . . ?
C01D N00K C01K 121.40(12) . . ?
C01D N00K C01L 120.55(12) . . ?
C01L N00K C01K 117.92(12) . . ?
C00R N00L C01F 117.35(11) . . ?
N009 C00M C01E 122.89(10) . . ?
N00F C00M N009 114.64(10) . . ?
N00F C00M C01E 122.46(11) . . ?
N008 C00N C00S 122.71(10) . . ?
N00D C00N N008 114.64(10) . . ?
N00D C00N C00S 122.63(11) . . ?
N00B C00O N00C 118.65(10) . . ?
N00B C00O C013 123.13(11) . . ?
N00C C00O C013 118.22(10) . . ?
N007 C00P C00X 122.51(11) . . ?
N00H C00P N007 114.06(10) . . ?
N00H C00P C00X 123.42(11) . . ?
N00E C00Q N00G 118.78(10) . . ?
N00E C00Q C00V 122.91(11) . . ?
N00G C00Q C00V 118.31(10) . . ?
N00A C00R C00W 122.93(10) . . ?
N00L C00R N00A 114.22(10) . . ?
N00L C00R C00W 122.85(11) . . ?
C00N C00S H00S 121.0 . . ?
C012 C00S C00N 117.98(11) . . ?
C012 C00S H00S 121.0 . . ?
N00B C00T H00T 117.9 . . ?
N00B C00T C015 124.11(11) . . ?
C015 C00T H00T 117.9 . . ?
C013 C00U H00U 120.4 . . ?
C013 C00U C015 119.26(11) . . ?
C015 C00U H00U 120.4 . . ?
C00Q C00V H00V 120.8 . . ?
C01A C00V C00Q 118.45(11) . . ?
C01A C00V H00V 120.8 . . ?
C00R C00W H00W 121.0 . . ?
C011 C00W C00R 117.97(12) . . ?
C011 C00W H00W 121.0 . . ?
C00P C00X H00X 121.1 . . ?
C017 C00X C00P 117.88(12) . . ?
C017 C00X H00X 121.1 . . ?
N00H C00Y H00Y 118.1 . . ?
N00H C00Y C014 123.87(13) . . ?
C014 C00Y H00Y 118.1 . . ?
N00F C00Z H00Z 118.4 . . ?
N00F C00Z C019 123.28(11) . . ?
C019 C00Z H00Z 118.4 . . ?
N00E C010 H010 117.9 . . ?
N00E C010 C018 124.23(12) . . ?
C018 C010 H010 117.9 . . ?
C00W C011 H011 119.9 . . ?
C01B C011 C00W 120.14(12) . . ?
C01B C011 H011 119.9 . . ?
C00S C012 H012 120.0 . . ?
C00S C012 C01C 120.08(12) . . ?
C01C C012 H012 120.0 . . ?
C00O C013 H013 120.8 . . ?
C00U C013 C00O 118.46(11) . . ?
C00U C013 H013 120.8 . . ?
C00Y C014 H014 121.1 . . ?
C00Y C014 C017 117.88(12) . . ?
C017 C014 H014 121.1 . . ?
C00T C015 C00U 117.98(11) . . ?
C00T C015 H015 121.0 . . ?
C00U C015 H015 121.0 . . ?
N00D C016 H016 118.2 . . ?
N00D C016 C01C 123.67(12) . . ?
C01C C016 H016 118.2 . . ?
C00X C017 C014 119.73(12) . . ?
C00X C017 H017 120.1 . . ?
C014 C017 H017 120.1 . . ?
C010 C018 H018 121.1 . . ?
C010 C018 C01A 117.82(11) . . ?
C01A C018 H018 121.1 . . ?
C00Z C019 H019 121.1 . . ?
C00Z C019 C01H 117.77(11) . . ?
C01H C019 H019 121.1 . . ?
C00V C01A C018 119.41(12) . . ?
C00V C01A H01A 120.3 . . ?
C018 C01A H01A 120.3 . . ?
C011 C01B H01B 121.4 . . ?
C01F C01B C011 117.25(12) . . ?
C01F C01B H01B 121.4 . . ?
C012 C01C H01C 121.2 . . ?
C016 C01C C012 117.62(12) . . ?
C016 C01C H01C 121.2 . . ?
O004 C01D N00K 124.80(12) . . ?
O004 C01D H01D 117.6 . . ?
N00K C01D H01D 117.6 . . ?
C00M C01E H01E 121.0 . . ?
C01H C01E C00M 118.02(11) . . ?
C01H C01E H01E 121.0 . . ?
N00L C01F C01B 124.43(12) . . ?
N00L C01F H01F 117.8 . . ?
C01B C01F H01F 117.8 . . ?
O00I C01G N00J 125.05(14) . . ?
O00I C01G H01N 117.5 . . ?
N00J C01G H01N 117.5 . . ?
C019 C01H H01H 120.0 . . ?
C01E C01H C019 120.08(12) . . ?
C01E C01H H01H 120.0 . . ?
N00J C01I H01O 109.5 . . ?
N00J C01I H01P 109.5 . . ?
N00J C01I H01Q 109.5 . . ?
H01O C01I H01P 109.5 . . ?
H01O C01I H01Q 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
N00J C01J H01R 109.5 . . ?
N00J C01J H01S 109.5 . . ?
N00J C01J H01T 109.5 . . ?
H01R C01J H01S 109.5 . . ?
H01R C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
N00K C01K H01G 109.5 . . ?
N00K C01K H01I 109.5 . . ?
N00K C01K H01J 109.5 . . ?
H01G C01K H01I 109.5 . . ?
H01G C01K H01J 109.5 . . ?
H01I C01K H01J 109.5 . . ?
N00K C01L H01K 109.5 . . ?
N00K C01L H01L 109.5 . . ?
N00K C01L H01M 109.5 . . ?
H01K C01L H01L 109.5 . . ?
H01K C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
