# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_2023_06_22_jdm_sc_mf4_1_10__a
_audit_block_doi                 10.5517/ccdc.csd.cc2gwm44
_database_code_depnum_ccdc_archive 'CCDC 2290656'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-1vnnr 2023
loop_
_audit_author_name
_audit_author_address
'Tanner George'
;Saint Marys university
Canada
;
_audit_update_record             
;
2023-08-24 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
Tanner.George@smu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 N10 O8 P4'
_chemical_formula_sum            'C38 H46 N10 O8 P4'
_chemical_formula_weight         894.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9127(3)
_cell_length_b                   12.0311(4)
_cell_length_c                   17.7893(7)
_cell_angle_alpha                96.0190(10)
_cell_angle_beta                 99.7040(10)
_cell_angle_gamma                95.5610(10)
_cell_volume                     2065.42(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
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    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            142913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.508
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      150.00
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10840
_reflns_number_total             13734
_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 V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.183
_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)+(0.0719P)²+1.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1692
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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
P1 P 0.78024(4) 0.46746(4) 0.82816(3) 0.01937(9) Uani 1 1 d . . . . .
P2 P 0.73452(5) 0.62731(4) 0.71752(3) 0.02147(10) Uani 1 1 d . . . . .
P3 P 0.55896(5) 0.41372(4) 0.69429(3) 0.02139(10) Uani 1 1 d . . . . .
P4 P 0.53747(5) 0.58400(4) 0.81765(3) 0.01968(9) Uani 1 1 d . . . . .
O1 O 1.3456(2) 0.11539(17) 1.00330(10) 0.0473(5) Uani 1 1 d . . . . .
O2 O 1.37689(17) 0.12558(15) 0.88238(10) 0.0370(3) Uani 1 1 d . . . . .
O3 O 1.0139(2) 0.67378(15) 0.35959(10) 0.0440(4) Uani 1 1 d . . . . .
O4 O 1.07934(17) 0.85588(13) 0.40307(9) 0.0323(3) Uani 1 1 d . . . . .
O5 O 0.46324(18) -0.00685(15) 0.32603(10) 0.0425(4) Uani 1 1 d . . . . .
O6 O 0.68865(16) 0.03115(14) 0.37477(9) 0.0348(3) Uani 1 1 d . . . . .
O7 O 0.01577(19) 0.98629(15) 0.78018(10) 0.0404(4) Uani 1 1 d . . . . .
O8 O -0.02604(16) 0.94727(13) 0.89521(10) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.88205(18) 0.42456(15) 0.88823(10) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.8046(2) 0.72184(14) 0.68181(10) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.46677(17) 0.32369(14) 0.63540(10) 0.0274(3) Uani 1 1 d . . . . .
N4 N 0.44421(17) 0.63288(14) 0.86946(10) 0.0262(3) Uani 1 1 d . . . . .
N5 N 0.84157(15) 0.56544(13) 0.77861(9) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.63858(17) 0.52049(13) 0.65796(8) 0.0230(3) Uani 1 1 d . . . . .
N7 N 0.68545(15) 0.37157(12) 0.75686(9) 0.0205(3) Uani 1 1 d . . . . .
N8 N 0.66403(15) 0.52953(12) 0.87192(8) 0.0202(3) Uani 1 1 d . . . . .
N9 N 0.62236(16) 0.67483(12) 0.77051(9) 0.0206(3) Uani 1 1 d . . . . .
N10 N 0.46037(15) 0.47775(13) 0.74951(9) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.98739(19) 0.35732(15) 0.89729(11) 0.0239(3) Uani 1 1 d . . . . .
C2 C 1.0468(2) 0.31125(17) 0.83659(11) 0.0283(4) Uani 1 1 d . . . . .
H2 H 1.013391 0.325124 0.785572 0.034 Uiso 1 1 calc R U . . .
C3 C 1.1541(2) 0.24560(17) 0.85042(11) 0.0286(4) Uani 1 1 d . . . . .
H3 H 1.194545 0.216428 0.808906 0.034 Uiso 1 1 calc R U . . .
C4 C 1.2029(2) 0.22203(16) 0.92460(11) 0.0256(3) Uani 1 1 d . . . . .
C5 C 1.1429(2) 0.26685(18) 0.98500(11) 0.0307(4) Uani 1 1 d . . . . .
H5 H 1.174276 0.250732 1.035730 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0383(2) 0.33435(17) 0.97169(11) 0.0285(4) Uani 1 1 d . . . . .
H6 H 1.000444 0.365637 1.013636 0.034 Uiso 1 1 calc R U . . .
C7 C 1.3137(2) 0.14989(18) 0.94233(12) 0.0299(4) Uani 1 1 d . . . . .
C8 C 1.4832(3) 0.0516(2) 0.89576(15) 0.0405(5) Uani 1 1 d . . . . .
H8A H 1.523213 0.038239 0.849331 0.061 Uiso 1 1 calc R U . . .
H8B H 1.442904 -0.020146 0.908429 0.061 Uiso 1 1 calc R U . . .
H8C H 1.555341 0.086800 0.938554 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8661(2) 0.72436(16) 0.61775(11) 0.0274(4) Uani 1 1 d . . . . .
C10 C 0.9299(2) 0.82776(16) 0.60442(11) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.936931 0.891715 0.641641 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9828(2) 0.83836(17) 0.53815(11) 0.0276(4) Uani 1 1 d . . . . .
H11 H 1.025394 0.909348 0.530281 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9741(2) 0.74530(17) 0.48243(11) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.9178(2) 0.64078(18) 0.49731(13) 0.0345(4) Uani 1 1 d . . . . .
H13 H 0.914769 0.576299 0.461066 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8663(3) 0.62968(17) 0.56403(13) 0.0359(5) Uani 1 1 d . . . . .
H14 H 0.830602 0.557447 0.573737 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0224(2) 0.75225(17) 0.40901(11) 0.0282(4) Uani 1 1 d . . . . .
C16 C 1.1387(3) 0.8668(2) 0.33505(13) 0.0370(5) Uani 1 1 d . . . . .
H16A H 1.064990 0.866435 0.290734 0.056 Uiso 1 1 calc R U . . .
H16B H 1.191771 0.803606 0.325938 0.056 Uiso 1 1 calc R U . . .
H16C H 1.199759 0.937654 0.342326 0.056 Uiso 1 1 calc R U . . .
C17 C 0.49477(19) 0.26141(15) 0.57034(10) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.6239(2) 0.26683(17) 0.54773(12) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.698218 0.318094 0.576411 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6443(2) 0.19809(17) 0.48391(12) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.733011 0.201392 0.470208 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5363(2) 0.12442(16) 0.43976(11) 0.0272(4) Uani 1 1 d . . . . .
C21 C 0.4069(2) 0.12313(18) 0.45978(12) 0.0321(4) Uani 1 1 d . . . . .
H21 H 0.331408 0.075516 0.428884 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3858(2) 0.19002(17) 0.52398(12) 0.0292(4) Uani 1 1 d . . . . .
H22 H 0.296363 0.187390 0.536702 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5556(2) 0.04399(17) 0.37467(12) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.7146(3) -0.0554(2) 0.31833(14) 0.0395(5) Uani 1 1 d . . . . .
H24A H 0.675724 -0.039331 0.266760 0.059 Uiso 1 1 calc R U . . .
H24B H 0.671636 -0.128531 0.327281 0.059 Uiso 1 1 calc R U . . .
H24C H 0.814255 -0.057233 0.322595 0.059 Uiso 1 1 calc R U . . .
C25 C 0.34425(19) 0.70534(15) 0.85791(11) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.2768(2) 0.73510(17) 0.91923(12) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.300009 0.704545 0.966209 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1772(2) 0.80825(17) 0.91219(12) 0.0295(4) Uani 1 1 d . . . . .
H27 H 0.132719 0.827225 0.954291 0.035 Uiso 1 1 calc R U . . .
C28 C 0.14173(19) 0.85414(15) 0.84417(11) 0.0253(3) Uani 1 1 d . . . . .
C29 C 0.2069(2) 0.82483(16) 0.78272(11) 0.0261(3) Uani 1 1 d . . . . .
H29 H 0.182893 0.855513 0.735857 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3066(2) 0.75129(16) 0.78920(11) 0.0261(3) Uani 1 1 d . . . . .
H30 H 0.349817 0.731852 0.746651 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0389(2) 0.93562(16) 0.83516(12) 0.0269(4) Uani 1 1 d . . . . .
C32 C -0.1243(2) 1.02780(18) 0.89199(16) 0.0375(5) Uani 1 1 d . . . . .
H32A H -0.181402 1.018083 0.840598 0.056 Uiso 1 1 calc R U . . .
H32B H -0.075326 1.104104 0.902911 0.056 Uiso 1 1 calc R U . . .
H32C H -0.183030 1.016116 0.930254 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9836(2) 0.55969(17) 0.76358(13) 0.0298(4) Uani 1 1 d . . . . .
H33A H 1.044143 0.547312 0.810769 0.045 Uiso 1 1 calc R U . . .
H33B H 1.017271 0.630565 0.746722 0.045 Uiso 1 1 calc R U . . .
H33C H 0.983323 0.497416 0.723333 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5398(3) 0.5636(2) 0.59673(12) 0.0367(5) Uani 1 1 d . . . . .
H34A H 0.485489 0.499814 0.562543 0.055 Uiso 1 1 calc R U . . .
H34B H 0.591797 0.610238 0.566895 0.055 Uiso 1 1 calc R U . . .
H34C H 0.478019 0.608756 0.620918 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6420(2) 0.26166(16) 0.78329(13) 0.0308(4) Uani 1 1 d . . . . .
H35A H 0.721513 0.235746 0.814296 0.046 Uiso 1 1 calc R U . . .
H35B H 0.605731 0.205740 0.738513 0.046 Uiso 1 1 calc R U . . .
H35C H 0.570212 0.271593 0.814335 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6360(2) 0.49069(19) 0.94483(12) 0.0321(4) Uani 1 1 d . . . . .
H36A H 0.570774 0.421923 0.933370 0.048 Uiso 1 1 calc R U . . .
H36B H 0.596394 0.549346 0.973654 0.048 Uiso 1 1 calc R U . . .
H36C H 0.722217 0.475159 0.975620 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6627(2) 0.79127(16) 0.81089(12) 0.0283(4) Uani 1 1 d . . . . .
H37A H 0.602639 0.806537 0.848317 0.042 Uiso 1 1 calc R U . . .
H37B H 0.653285 0.845342 0.773317 0.042 Uiso 1 1 calc R U . . .
H37C H 0.758612 0.798500 0.837572 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3081(2) 0.4603(2) 0.72965(18) 0.0466(6) Uani 1 1 d . . . . .
H38A H 0.269296 0.465990 0.776878 0.070 Uiso 1 1 calc R U . . .
H38B H 0.278430 0.385585 0.700761 0.070 Uiso 1 1 calc R U . . .
H38C H 0.275745 0.517922 0.698165 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.5099(17) . ?
P1 N5 1.6721(16) . ?
P1 N7 1.7041(16) . ?
P1 N8 1.6845(15) . ?
P2 N2 1.5252(17) . ?
P2 N5 1.6718(16) . ?
P2 N6 1.6782(16) . ?
P2 N9 1.6779(15) . ?
P3 N3 1.5341(17) . ?
P3 N6 1.6853(16) . ?
P3 N7 1.6850(16) . ?
P3 N10 1.6807(16) . ?
P4 N4 1.5260(15) . ?
P4 N8 1.6790(15) . ?
P4 N9 1.6904(15) . ?
P4 N10 1.6914(16) . ?
O1 C7 1.205(3) . ?
O2 C7 1.345(3) . ?
O2 C8 1.449(3) . ?
O3 C15 1.207(3) . ?
O4 C15 1.340(2) . ?
O4 C16 1.444(2) . ?
O5 C23 1.214(3) . ?
O6 C23 1.342(3) . ?
O6 C24 1.442(3) . ?
O7 C31 1.207(3) . ?
O8 C31 1.339(2) . ?
O8 C32 1.437(2) . ?
N1 C1 1.380(2) . ?
N2 C9 1.382(2) . ?
N3 C17 1.394(2) . ?
N4 C25 1.386(2) . ?
N5 C33 1.484(2) . ?
N6 C34 1.507(3) . ?
N7 C35 1.498(2) . ?
N8 C36 1.484(2) . ?
N9 C37 1.491(2) . ?
N10 C38 1.480(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.399(3) . ?
C4 C7 1.478(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.401(3) . ?
C9 C14 1.408(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C12 C13 1.395(3) . ?
C12 C15 1.473(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(3) . ?
C17 C22 1.398(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 C21 1.386(3) . ?
C20 C23 1.480(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(2) . ?
C25 C30 1.402(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 C29 1.392(3) . ?
C28 C31 1.482(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N5 117.38(9) . . ?
N1 P1 N7 117.72(9) . . ?
N1 P1 N8 108.65(9) . . ?
N5 P1 N7 102.09(8) . . ?
N5 P1 N8 104.33(7) . . ?
N8 P1 N7 105.28(8) . . ?
N2 P2 N5 114.55(9) . . ?
N2 P2 N6 117.82(9) . . ?
N2 P2 N9 111.55(9) . . ?
N5 P2 N6 104.72(8) . . ?
N5 P2 N9 103.96(8) . . ?
N9 P2 N6 102.70(8) . . ?
N3 P3 N6 115.96(9) . . ?
N3 P3 N7 117.97(9) . . ?
N3 P3 N10 108.78(9) . . ?
N7 P3 N6 104.15(8) . . ?
N10 P3 N6 103.71(8) . . ?
N10 P3 N7 104.85(8) . . ?
N4 P4 N8 108.81(8) . . ?
N4 P4 N9 117.06(8) . . ?
N4 P4 N10 115.35(9) . . ?
N8 P4 N9 103.81(8) . . ?
N8 P4 N10 105.47(8) . . ?
N9 P4 N10 105.16(8) . . ?
C7 O2 C8 114.95(18) . . ?
C15 O4 C16 115.41(17) . . ?
C23 O6 C24 115.82(18) . . ?
C31 O8 C32 115.75(18) . . ?
C1 N1 P1 142.75(15) . . ?
C9 N2 P2 133.45(15) . . ?
C17 N3 P3 130.53(14) . . ?
C25 N4 P4 132.34(14) . . ?
P2 N5 P1 120.63(9) . . ?
C33 N5 P1 116.76(13) . . ?
C33 N5 P2 117.38(13) . . ?
P2 N6 P3 119.84(9) . . ?
C34 N6 P2 110.99(13) . . ?
C34 N6 P3 110.75(14) . . ?
P3 N7 P1 119.17(8) . . ?
C35 N7 P1 113.77(12) . . ?
C35 N7 P3 112.20(12) . . ?
P4 N8 P1 118.42(9) . . ?
C36 N8 P1 118.01(12) . . ?
C36 N8 P4 117.65(12) . . ?
P2 N9 P4 119.09(9) . . ?
C37 N9 P2 114.88(12) . . ?
C37 N9 P4 115.98(12) . . ?
P3 N10 P4 118.04(9) . . ?
C38 N10 P3 121.55(14) . . ?
C38 N10 P4 119.14(14) . . ?
N1 C1 C2 123.99(17) . . ?
N1 C1 C6 117.81(17) . . ?
C6 C1 C2 118.20(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.65(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.73(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.69(17) . . ?
C3 C4 C7 123.06(18) . . ?
C5 C4 C7 118.23(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.71(18) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.00(18) . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 122.59(19) . . ?
O1 C7 C4 124.8(2) . . ?
O2 C7 C4 112.65(17) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 118.15(18) . . ?
N2 C9 C14 123.99(18) . . ?
C10 C9 C14 117.84(18) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.19(18) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.55(18) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C15 123.17(18) . . ?
C13 C12 C11 118.53(18) . . ?
C13 C12 C15 118.30(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.96(19) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.68(19) . . ?
C13 C14 H14 119.7 . . ?
O3 C15 O4 123.10(19) . . ?
O3 C15 C12 124.41(19) . . ?
O4 C15 C12 112.48(17) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 124.50(17) . . ?
N3 C17 C22 117.55(17) . . ?
C22 C17 C18 117.95(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.69(18) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.79(19) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C23 122.52(18) . . ?
C21 C20 C19 118.54(18) . . ?
C21 C20 C23 118.88(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.16(19) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.74(19) . . ?
C21 C22 H22 119.6 . . ?
O5 C23 O6 122.32(19) . . ?
O5 C23 C20 125.0(2) . . ?
O6 C23 C20 112.68(18) . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 117.80(17) . . ?
N4 C25 C30 124.25(16) . . ?
C30 C25 C26 117.96(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.99(18) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.58(18) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.09(17) . . ?
C27 C28 C31 122.25(17) . . ?
C29 C28 C31 118.64(18) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.69(18) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.68(17) . . ?
C29 C30 H30 119.7 . . ?
O7 C31 O8 123.39(18) . . ?
O7 C31 C28 124.22(19) . . ?
O8 C31 C28 112.38(17) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 8.8(4) . . . . ?
P1 N1 C1 C6 -171.5(2) . . . . ?
P2 N2 C9 C10 -175.70(18) . . . . ?
P2 N2 C9 C14 5.7(4) . . . . ?
P3 N3 C17 C18 3.4(3) . . . . ?
P3 N3 C17 C22 -175.55(16) . . . . ?
P4 N4 C25 C26 -179.40(17) . . . . ?
P4 N4 C25 C30 0.2(3) . . . . ?
N1 P1 N5 P2 -173.66(10) . . . . ?
N1 P1 N5 C33 32.54(17) . . . . ?
N1 P1 N7 P3 173.49(10) . . . . ?
N1 P1 N7 C35 37.54(16) . . . . ?
N1 P1 N8 P4 -179.53(10) . . . . ?
N1 P1 N8 C36 -27.20(18) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
N1 C1 C6 C5 179.4(2) . . . . ?
N2 P2 N5 P1 174.99(10) . . . . ?
N2 P2 N5 C33 -31.37(17) . . . . ?
N2 P2 N6 P3 179.94(10) . . . . ?
N2 P2 N6 C34 -48.95(17) . . . . ?
N2 P2 N9 P4 -177.95(11) . . . . ?
N2 P2 N9 C37 -33.81(16) . . . . ?
N2 C9 C10 C11 -174.29(19) . . . . ?
N2 C9 C14 C13 173.5(2) . . . . ?
N3 P3 N6 P2 176.47(10) . . . . ?
N3 P3 N6 C34 45.26(16) . . . . ?
N3 P3 N7 P1 -174.46(10) . . . . ?
N3 P3 N7 C35 -37.88(16) . . . . ?
N3 P3 N10 P4 -178.11(10) . . . . ?
N3 P3 N10 C38 -11.1(2) . . . . ?
N3 C17 C18 C19 177.12(19) . . . . ?
N3 C17 C22 C21 -178.05(19) . . . . ?
N4 P4 N8 P1 178.80(10) . . . . ?
N4 P4 N8 C36 26.37(17) . . . . ?
N4 P4 N9 P2 175.87(10) . . . . ?
N4 P4 N9 C37 32.10(17) . . . . ?
N4 P4 N10 P3 -175.84(10) . . . . ?
N4 P4 N10 C38 16.8(2) . . . . ?
N4 C25 C26 C27 179.1(2) . . . . ?
N4 C25 C30 C29 -178.91(19) . . . . ?
N5 P1 N1 C1 -73.3(3) . . . . ?
N5 P1 N7 P3 -56.43(11) . . . . ?
N5 P1 N7 C35 167.61(13) . . . . ?
N5 P1 N8 P4 54.52(11) . . . . ?
N5 P1 N8 C36 -153.15(15) . . . . ?
N5 P2 N2 C9 86.7(2) . . . . ?
N5 P2 N6 P3 51.30(12) . . . . ?
N5 P2 N6 C34 -177.59(13) . . . . ?
N5 P2 N9 P4 -53.99(12) . . . . ?
N5 P2 N9 C37 90.15(14) . . . . ?
N6 P2 N2 C9 -37.1(3) . . . . ?
N6 P2 N5 P1 -54.43(12) . . . . ?
N6 P2 N5 C33 99.21(14) . . . . ?
N6 P2 N9 P4 54.94(12) . . . . ?
N6 P2 N9 C37 -160.92(13) . . . . ?
N6 P3 N3 C17 52.2(2) . . . . ?
N6 P3 N7 P1 55.37(11) . . . . ?
N6 P3 N7 C35 -168.04(12) . . . . ?
N6 P3 N10 P4 -54.14(12) . . . . ?
N6 P3 N10 C38 112.88(19) . . . . ?
N7 P1 N1 C1 49.3(3) . . . . ?
N7 P1 N5 P2 56.05(11) . . . . ?
N7 P1 N5 C33 -97.75(14) . . . . ?
N7 P1 N8 P4 -52.58(11) . . . . ?
N7 P1 N8 C36 99.75(16) . . . . ?
N7 P3 N3 C17 -72.3(2) . . . . ?
N7 P3 N6 P2 -52.17(12) . . . . ?
N7 P3 N6 C34 176.61(13) . . . . ?
N7 P3 N10 P4 54.83(12) . . . . ?
N7 P3 N10 C38 -138.15(19) . . . . ?
N8 P1 N1 C1 168.7(2) . . . . ?
N8 P1 N5 P2 -53.40(12) . . . . ?
N8 P1 N5 C33 152.80(14) . . . . ?
N8 P1 N7 P3 52.28(11) . . . . ?
N8 P1 N7 C35 -83.67(14) . . . . ?
N8 P4 N4 C25 165.19(18) . . . . ?
N8 P4 N9 P2 55.97(11) . . . . ?
N8 P4 N9 C37 -87.80(14) . . . . ?
N8 P4 N10 P3 -55.74(12) . . . . ?
N8 P4 N10 C38 136.92(18) . . . . ?
N9 P2 N2 C9 -155.5(2) . . . . ?
N9 P2 N5 P1 53.00(12) . . . . ?
N9 P2 N5 C33 -153.36(13) . . . . ?
N9 P2 N6 P3 -57.05(12) . . . . ?
N9 P2 N6 C34 74.06(15) . . . . ?
N9 P4 N4 C25 48.0(2) . . . . ?
N9 P4 N8 P1 -55.85(11) . . . . ?
N9 P4 N8 C36 151.72(14) . . . . ?
N9 P4 N10 P3 53.62(12) . . . . ?
N9 P4 N10 C38 -113.72(19) . . . . ?
N10 P3 N3 C17 168.53(17) . . . . ?
N10 P3 N6 P2 57.31(12) . . . . ?
N10 P3 N6 C34 -73.90(14) . . . . ?
N10 P3 N7 P1 -53.27(11) . . . . ?
N10 P3 N7 C35 83.32(14) . . . . ?
N10 P4 N4 C25 -76.6(2) . . . . ?
N10 P4 N8 P1 54.49(11) . . . . ?
N10 P4 N8 C36 -97.94(15) . . . . ?
N10 P4 N9 P2 -54.59(12) . . . . ?
N10 P4 N9 C37 161.64(13) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C7 178.1(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C7 O1 -169.4(2) . . . . ?
C3 C4 C7 O2 10.4(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C5 C4 C7 O1 9.3(3) . . . . ?
C5 C4 C7 O2 -170.81(19) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 C4 C5 C6 -179.6(2) . . . . ?
C8 O2 C7 O1 2.0(3) . . . . ?
C8 O2 C7 C4 -177.87(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C9 C14 C13 -5.2(4) . . . . ?
C10 C11 C12 C13 -3.4(3) . . . . ?
C10 C11 C12 C15 176.97(19) . . . . ?
C11 C12 C13 C14 2.7(3) . . . . ?
C11 C12 C15 O3 -178.7(2) . . . . ?
C11 C12 C15 O4 2.2(3) . . . . ?
C12 C13 C14 C9 1.7(4) . . . . ?
C13 C12 C15 O3 1.7(3) . . . . ?
C13 C12 C15 O4 -177.40(19) . . . . ?
C14 C9 C10 C11 4.4(3) . . . . ?
C15 C12 C13 C14 -177.7(2) . . . . ?
C16 O4 C15 O3 -3.8(3) . . . . ?
C16 O4 C15 C12 175.34(18) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C18 C17 C22 C21 2.9(3) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C18 C19 C20 C23 -175.5(2) . . . . ?
C19 C20 C21 C22 -2.6(3) . . . . ?
C19 C20 C23 O5 -165.7(2) . . . . ?
C19 C20 C23 O6 14.9(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C21 C20 C23 O5 17.2(3) . . . . ?
C21 C20 C23 O6 -162.2(2) . . . . ?
C22 C17 C18 C19 -3.9(3) . . . . ?
C23 C20 C21 C22 174.6(2) . . . . ?
C24 O6 C23 O5 -6.3(3) . . . . ?
C24 O6 C23 C20 173.12(18) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C25 C30 C29 0.7(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C31 -178.0(2) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C27 C28 C31 O7 171.8(2) . . . . ?
C27 C28 C31 O8 -8.0(3) . . . . ?
C28 C29 C30 C25 -0.3(3) . . . . ?
C29 C28 C31 O7 -6.7(3) . . . . ?
C29 C28 C31 O8 173.45(18) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 C28 C29 C30 178.23(18) . . . . ?
C32 O8 C31 O7 -1.9(3) . . . . ?
C32 O8 C31 C28 177.99(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_MS-23-pyr
_audit_block_doi                 10.5517/ccdc.csd.cc2h3x3n
_database_code_depnum_ccdc_archive 'CCDC 2297661'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-1vnnr 2023
loop_
_audit_author_name
_audit_author_address
'Michael J. Katz'
;Memorial University of Newfoundland 
Canada
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           'CRYSTALS_ver_14.61_build_7809 '


# Check this file using the IUCr facility at: 
# http://checkcif.iucr.org/ 

# The content below is held in the file 'script/refcif.dat'. This is a text 
# file which you may edit to reflect local conditions. 
# Items which need looking at are represented by a '?'. 
# Items for which there are choices are prefixed with 'choose from'. 


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.04350(15)
_cell_length_b                   10.15596(16)
_cell_length_c                   10.73364(12)
_cell_angle_alpha                108.6532(12)
_cell_angle_beta                 99.9637(12)
_cell_angle_gamma                113.6479(16)
_cell_volume                     802.40(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C15 H19 N5 O2 P1 
# Dc =      1.38 Fooo =    350.00 Mu =     16.73 M =    332.32
# Found Formula = C15 H18.80 N5 O2 P1 
# Dc =      1.37 FOOO =    349.61 Mu =     16.73 M =    332.12

_chemical_formula_sum            'C15 H18.80 N5 O2 P1'
_chemical_formula_moiety         'C15 H18.80 N5 O2 P1'
_chemical_compound_source        .
_chemical_formula_weight         332.12


_cell_measurement_temperature    99.9(3)
_cell_measurement_reflns_used    12290
_cell_measurement_theta_min      4.6120
_cell_measurement_theta_max      77.8890

_cell_oxdiff_length_a            9.04350(15)
_cell_oxdiff_length_b            10.15596(16)
_cell_oxdiff_length_c            10.73364(12)
_cell_oxdiff_angle_alpha         108.6532(12)
_cell_oxdiff_angle_beta          99.9637(12)
_cell_oxdiff_angle_gamma         113.6479(16)
_cell_oxdiff_volume              802.40(2)
_cell_oxdiff_measurement_reflns_used 12290


_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_max          0.2

_exptl_crystal_density_diffrn    1.375
# Non-dispersive F(000): 
_exptl_crystal_F_000             349.606
_exptl_absorpt_coefficient_mu    1.673

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.87549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.510
_oxdiff_exptl_absorpt_empirical_full_max 2.271
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.9(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26957
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.6364
_diffrn_reflns_theta_max         79.2401
_diffrn_measured_fraction_theta_max 0.9820
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0824295000
_diffrn_orient_matrix_UB_12      -0.1054204000
_diffrn_orient_matrix_UB_13      0.0059062000
_diffrn_orient_matrix_UB_21      -0.1316621000
_diffrn_orient_matrix_UB_22      -0.1288573000
_diffrn_orient_matrix_UB_23      -0.1457414000
_diffrn_orient_matrix_UB_31      0.1232623000
_diffrn_orient_matrix_UB_32      0.0773036000
_diffrn_orient_matrix_UB_33      -0.0694034000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00  90.00   84
  2  ω    -75.00  24.00   0.50    0.05    --  -48.57  88.00 -29.00  198
  3  ω   -117.00 -18.00   0.50    0.20    --  -90.00  88.00 -29.00  198
  4  ω    -65.00 -18.00   0.50    0.20    --  -90.00  61.00 -30.00   94
  5  ω    -34.00  24.00   0.50    0.05    --  -48.57  37.00-120.00  116
  6  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00-120.00   84
  7  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00 -30.00   84
  8  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00  30.00   84
  9  ω   -121.00 -39.00   0.50    0.05    --  -48.57 -37.00 -30.00  164
 10  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00 -60.00  170
 11  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00-120.00  170
 12  ω   -120.00 -27.00   0.50    0.05    --  -48.57 -77.00-180.00  186
 13  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00-150.00  170
 14  ω   -120.00 -27.00   0.50    0.05    --  -48.57 -77.00  60.00  186
 15  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00  90.00  170
 16  ω   -161.00 -75.00   0.50    0.20    --  -90.00 -61.00  30.00  172
 17  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00 -90.00  186
 18  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00 -60.00  186
 19  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00 -30.00  186
 20  ω   -161.00 -69.00   0.50    0.20    --  -90.00 -75.00   4.24  184
 21  ω   -161.00 -69.00   0.50    0.20    --  -90.00 -74.00-150.43  184
 22  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00  60.00  186
 23  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00  90.00  186
 24  ω   -161.00 -69.00   0.50    0.20    --  -90.00 -75.00 125.95  184
 25  ω   -161.00 -71.00   0.50    0.20    --  -90.00 -70.00 153.75  180
 26  ω   -161.00 -74.00   0.50    0.20    --  -90.00 -62.00-130.64  174
 27  ω   -161.00 -79.00   0.50    0.20    --  -90.00 -88.00-145.00  164
 28  ω   -161.00 -83.00   0.50    0.20    --  -90.00 -94.00 -60.00  156
 29  ω   -120.00 -73.00   0.50    0.05    --  -48.57-125.00 -30.00   94
 30  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00 -30.00   78
 31  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00  60.00   78
 32  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00  30.00   78
 33  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00 -90.00   78
 34  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00-150.00   78
 35  ω    101.00 178.00   0.50    0.20    --  111.50  88.00 -29.00  154
 36  ω     95.00 178.00   0.50    0.20    --  111.50 125.00   0.00  166
 37  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00   0.00   78
 38  ω     34.00  95.00   0.50    0.05    --   48.57-125.00  90.00  122
 39  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 -60.00  130
 40  ω     40.00 111.00   0.50    0.20    --  111.50-125.00-150.00  142
 41  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00-150.00  130
 42  ω     40.00 111.00   0.50    0.20    --  111.50-125.00  30.00  142
 43  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00  30.00  130
 44  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00  90.00  130
 45  ω     40.00 107.00   0.50    0.20    --  111.50-102.00 168.23  134
 46  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 150.00  130
 47  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 120.00  130
 48  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00   0.00  130
 49  ω    -21.00  75.00   0.50    0.05    --   48.57 -88.00-145.00  192
 50  ω     40.00 138.00   0.50    0.20    --  111.50 -88.00-145.00  196
 51  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 -90.00  130
 52  ω    101.00 178.00   0.50    0.20    --  111.50  15.00  60.00  154
 53  ω     96.00 178.00   0.50    0.20    --  111.50  61.00  60.00  164
 54  ω     96.00 178.00   0.50    0.20    --  111.50  61.00  90.00  164
 55  ω    101.00 178.00   0.50    0.20    --  111.50  45.00 120.00  154
 56  ω     90.00 178.00   0.50    0.20    --  111.50  77.00 -30.00  176
 57  ω     90.00 178.00   0.50    0.20    --  111.50  77.00 -90.00  176
 58  ω    101.00 178.00   0.50    0.20    --  111.50  45.00 -60.00  154
 59  ω    101.00 178.00   0.50    0.20    --  111.50  45.00-120.00  154
 60  ω    101.00 178.00   0.50    0.20    --  111.50  45.00-150.00  154
 61  ω    101.00 178.00   0.50    0.20    --  111.50  30.00-180.00  154
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
012740efbe82df744cb1f4cf326c20b9c1089407dee
;
_diffrn_oxdiff_digest_hkl        
;
01ebe1d891ba021d4f9c5870d7db261a0b8d19
;

_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_theta     74.33
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'P2N8O4C20H28 (NC5H5)2'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_diffrn_reflns_av_unetI/netI     0.084
_reflns_number_total             3431

# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3431 
# Theoretical number of reflections is about 6956  
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -12
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   1.96
_oxford_diffrn_Wilson_scale      0.02

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.52
_refine_diff_density_max         0.30


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     42
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3431
_oxford_refine_ls_R_factor_ref   0.0486
_refine_ls_R_factor_all          0.0486
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_all         0.1126
_refine_ls_goodness_of_fit_ref   1.0002
_refine_ls_shift/su_max          0.0039078
_refine_ls_shift/su_mean         0.0001581


# Computed with I/sigma = -10 
_oxford_reflns_number_all        3431
_oxford_refine_ls_R_factor_all   0.0486
_oxford_refine_ls_wR_factor_all  0.1126

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3101
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_gt          0.1097


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.82P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.93879(6) 0.10769(5) 0.49559(5) 0.0223 1.0000 Uani . . . . . .
N2 N 0.8705(2) 0.21883(19) 0.47852(16) 0.0284 1.0000 Uani . . . . . .
N14 N 0.9013(4) -0.0284(3) 0.3365(3) 0.0231 0.5000 Uani . . . . . .
N15 N 0.9342(4) -0.1548(3) 0.3435(3) 0.0239 0.5000 Uani . U . . . .
N16 N 0.8579(4) -0.1875(3) 0.4228(3) 0.0244 0.5000 Uani . U . . . .
N19 N 0.7936(4) -0.0750(3) 0.4380(3) 0.0232 0.5000 Uani . U . . . .
N20 N 0.8426(4) -0.0133(3) 0.5706(3) 0.0231 0.5000 Uani . U . . . .
N23 N 0.9287(4) -0.1008(4) 0.5979(3) 0.0247 0.5000 Uani . U . . . .
N25 N 0.6357(4) 0.9892(4) 0.8652(3) 0.0355 0.700(6) Uani . . P 2 1 .
N32 N 0.6015(7) 1.2458(6) 1.0821(7) 0.0307 0.300(6) Uani . . P 2 2 .
C3 C 0.8255(2) 0.3201(2) 0.56348(18) 0.0222 1.0000 Uani . . . . . .
C4 C 0.8285(2) 0.3391(2) 0.69938(19) 0.0265 1.0000 Uani . . . . . .
C5 C 0.7827(2) 0.4442(2) 0.7777(2) 0.0289 1.0000 Uani . . . . . .
C6 C 0.7285(2) 0.5308(2) 0.7222(2) 0.0299 1.0000 Uani . . . . . .
C7 C 0.7216(2) 0.5100(2) 0.5867(2) 0.0304 1.0000 Uani . . . . . .
C8 C 0.7712(2) 0.4084(2) 0.5092(2) 0.0262 1.0000 Uani . . . . . .
C9 C 0.6854(3) 0.6464(3) 0.8094(2) 0.0513 1.0000 Uani . U . . . .
C17 C 0.790(2) -0.319(2) 0.2541(14) 0.0347 0.5000 Uani . U . . . .
C18 C 0.771(2) -0.317(2) 0.2813(14) 0.0339 0.5000 Uani . U . . . .
C21 C 0.649(2) -0.1169(17) 0.4875(10) 0.0285 0.5000 Uani . U . . . .
C22 C 0.6522(19) -0.1046(17) 0.5246(10) 0.0299 0.5000 Uani . U . . . .
C24 C 1.0092(3) -0.0484(3) 0.7535(2) 0.0432 1.0000 Uani . U . . . .
C26 C 0.4990(6) 1.0054(6) 0.8253(5) 0.0313 0.700(6) Uani . . P 2 1 .
C27 C 0.7016(9) 1.0960(9) 0.8747(7) 0.0299 0.300(6) Uani . . P 2 2 .
C28 C 0.5340(14) 1.0745(14) 0.8446(10) 0.0309 0.300(6) Uani . . P 2 2 .
C29 C 0.4933(8) 1.1416(7) 0.8930(6) 0.0343 0.700(6) Uani . . P 2 1 .
C30 C 0.4904(16) 1.1530(15) 0.9480(12) 0.0298 0.300(6) Uani . . P 2 2 .
C31 C 0.6310(4) 1.2670(4) 1.0067(4) 0.0398 0.700(6) Uani . . P 2 1 .
C33 C 0.7761(5) 1.2527(5) 1.0477(5) 0.0395 0.700(6) Uani . . P 2 1 .
C34 C 0.7612(11) 1.2658(9) 1.1098(11) 0.0302 0.300(6) Uani . . P 2 2 .
C35 C 0.8168(11) 1.1954(14) 1.0099(11) 0.0282 0.300(6) Uani . . P 2 2 .
C36 C 0.7725(5) 1.1136(7) 0.9735(4) 0.0372 0.700(6) Uani . . P 2 1 .
H41 H 0.8607 0.2793 0.7371 0.036(3) 1.0000 Uiso R . . . . .
H51 H 0.7853 0.4553 0.8690 0.039(3) 1.0000 Uiso R . . . . .
H71 H 0.6847 0.5672 0.5502 0.041(3) 1.0000 Uiso R . . . . .
H81 H 0.7694 0.3968 0.4198 0.037(3) 1.0000 Uiso R . . . . .
H121 H 0.6292 0.8129 0.7783 0.060(16) 0.46(3) Uiso R . P 3 1 .
H131 H 0.5167 0.7018 0.8048 0.085(16) 0.34(3) Uiso R . P 3 2 .
H171 H 0.8241 -0.3989 0.2547 0.070(3) 0.5000 Uiso R . . . . .
H172 H 0.7544 -0.3293 0.1589 0.070(3) 0.5000 Uiso R . . . . .
H173 H 0.6948 -0.3334 0.2897 0.071(3) 0.5000 Uiso R . . . . .
H181 H 0.8009 -0.3981 0.2855 0.088(3) 0.5000 Uiso R . . . . .
H182 H 0.8086 -0.2847 0.2120 0.088(3) 0.5000 Uiso R . . . . .
H183 H 0.6476 -0.3611 0.2555 0.088(3) 0.5000 Uiso R . . . . .
H211 H 0.5743 -0.2315 0.4438 0.090(3) 0.5000 Uiso R . . . . .
H212 H 0.5856 -0.0652 0.4605 0.090(3) 0.5000 Uiso R . . . . .
H213 H 0.6909 -0.0777 0.5899 0.090(3) 0.5000 Uiso R . . . . .
H221 H 0.6053 -0.0311 0.5301 0.081(3) 0.5000 Uiso R . . . . .
H222 H 0.6196 -0.1615 0.5809 0.081(3) 0.5000 Uiso R . . . . .
H223 H 0.6072 -0.1839 0.4259 0.082(3) 0.5000 Uiso R . . . . .
H241 H 1.0563 -0.1142 0.7655 0.047(3) 1.0000 Uiso R . . . . .
H242 H 1.0874 0.0486 0.7964 0.047(3) 1.0000 Uiso R . . . . .
H243 H 0.9194 -0.0679 0.7885 0.048(3) 1.0000 Uiso R . . . . .
H261 H 0.4048 0.9207 0.7485 0.044(3) 0.700(6) Uiso R . P 2 1 .
H271 H 0.7321 1.0420 0.8054 0.032(3) 0.300(6) Uiso R . P 2 2 .
H281 H 0.4560 1.0141 0.7540 0.041(3) 0.300(6) Uiso R . P 2 2 .
H291 H 0.3941 1.1502 0.8611 0.049(3) 0.700(6) Uiso R . P 2 1 .
H301 H 0.3789 1.1385 0.9271 0.035(3) 0.300(6) Uiso R . P 2 2 .
H311 H 0.6247 1.3576 1.0529 0.054(3) 0.700(6) Uiso R . P 2 1 .
H331 H 0.8721 1.3324 1.1224 0.053(3) 0.700(6) Uiso R . P 2 1 .
H341 H 0.8402 1.3309 1.2009 0.033(3) 0.300(6) Uiso R . P 2 2 .
H351 H 0.9284 1.2110 1.0335 0.028(3) 0.300(6) Uiso R . P 2 2 .
H361 H 0.8709 1.1054 1.0013 0.053(3) 0.700(6) Uiso R . P 2 1 .
O10 O 0.696(2) 0.658(3) 0.9382(10) 0.0625 0.46(3) Uani . U P 3 1 .
O11 O 0.7430(14) 0.7137(11) 0.9352(8) 0.0398 0.54(3) Uani . U P 3 2 .
O12 O 0.6236(11) 0.7136(8) 0.7304(8) 0.0284 0.46(3) Uani . . P 3 1 .
O13 O 0.575(2) 0.669(2) 0.7462(8) 0.0563 0.54(3) Uani . . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          8.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . N23 2_756 1.699(3) yes
P1 . N15 2_756 1.695(3) yes
P1 . N16 2_756 1.612(3) yes
P1 . N2 . 1.5302(15) yes
P1 . N14 . 1.690(3) yes
P1 . N19 . 1.606(3) yes
P1 . N20 . 1.712(3) yes
N2 . C3 . 1.386(2) yes
N14 . C24 2_756 1.562(4) yes
N14 . N23 2_756 1.413(4) yes
N14 . N15 . 1.450(4) yes
N14 . N19 . 1.640(4) yes
N15 . N20 2_756 1.850(4) yes
N15 . N16 . 1.229(5) yes
N15 . C17 . 1.486(17) yes
N15 . C18 . 1.53(2) yes
N16 . N19 . 1.455(4) yes
N16 . N23 . 1.670(4) yes
N16 . C17 . 1.689(14) yes
N16 . C18 . 1.462(15) yes
N19 . N20 . 1.266(4) yes
N19 . C21 . 1.457(15) yes
N19 . C22 . 1.694(14) yes
N20 . N23 . 1.457(4) yes
N20 . C21 . 1.536(15) yes
N20 . C22 . 1.483(15) yes
N23 . C24 . 1.518(4) yes
N25 . C26 . 1.328(5) yes
N25 . C36 . 1.337(5) yes
N32 . C30 . 1.358(13) yes
N32 . C34 . 1.339(10) yes
C3 . C4 . 1.403(3) yes
C3 . C8 . 1.404(2) yes
C4 . C5 . 1.386(3) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.395(3) yes
C5 . H51 . 0.944 no
C6 . C7 . 1.388(3) yes
C6 . C9 . 1.482(3) yes
C7 . C8 . 1.382(3) yes
C7 . H71 . 0.926 no
C8 . H81 . 0.926 no
C9 . O10 . 1.332(15) yes
C9 . O12 . 1.418(7) yes
C9 . O11 . 1.201(8) yes
C9 . O13 . 1.252(7) yes
C17 . H171 . 0.977 no
C17 . H172 . 0.975 no
C17 . H173 . 0.976 no
C17 . H182 . 0.660 no
C18 . H181 . 0.973 no
C18 . H182 . 0.966 no
C18 . H183 . 0.968 no
C21 . H211 . 0.970 no
C21 . H212 . 0.981 no
C21 . H213 . 0.982 no
C22 . H221 . 0.988 no
C22 . H222 . 0.967 no
C22 . H223 . 0.990 no
C24 . H241 . 0.954 no
C24 . H242 . 0.849 no
C24 . H243 . 0.929 no
C26 . C29 . 1.368(6) yes
C26 . H261 . 0.928 no
C27 . C28 . 1.404(13) yes
C27 . C35 . 1.380(12) yes
C27 . H271 . 0.929 no
C28 . C30 . 1.364(14) yes
C28 . H281 . 0.924 no
C29 . C31 . 1.367(7) yes
C29 . H291 . 0.951 no
C30 . H301 . 0.933 no
C31 . C33 . 1.390(6) yes
C31 . H311 . 0.926 no
C33 . C36 . 1.365(6) yes
C33 . H331 . 0.912 no
C34 . C35 . 1.377(11) yes
C34 . H341 . 0.932 no
C35 . H351 . 0.931 no
C36 . H361 . 0.934 no
H121 . O12 . 0.950 no
H131 . O13 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N23 2_756 P1 . N15 2_756 101.08(14) yes
N23 2_756 P1 . N16 2_756 60.51(15) yes
N15 2_756 P1 . N16 2_756 43.55(16) yes
N23 2_756 P1 . N2 . 110.42(12) yes
N15 2_756 P1 . N2 . 119.09(11) yes
N16 2_756 P1 . N2 . 117.26(12) yes
N23 2_756 P1 . N14 . 49.29(14) yes
N15 2_756 P1 . N14 . 129.77(13) yes
N16 2_756 P1 . N14 . 104.56(15) yes
N2 . P1 . N14 . 110.00(11) yes
N23 2_756 P1 . N19 . 104.39(15) yes
N15 2_756 P1 . N19 . 105.39(15) yes
N16 2_756 P1 . N19 . 127.87(14) yes
N2 . P1 . N19 . 114.72(12) yes
N14 . P1 . N19 . 59.61(15) yes
N23 2_756 P1 . N20 . 130.56(13) yes
N15 2_756 P1 . N20 . 65.77(14) yes
N16 2_756 P1 . N20 . 104.48(15) yes
N2 . P1 . N20 . 117.55(11) yes
N14 . P1 . N20 . 101.09(14) yes
N19 . P1 . N20 . 44.71(15) yes
P1 . N2 . C3 . 135.04(14) yes
C24 2_756 N14 . N23 2_756 61.1(2) yes
C24 2_756 N14 . P1 . 113.1(2) yes
N23 2_756 N14 . P1 . 65.68(17) yes
C24 2_756 N14 . N15 . 113.0(2) yes
N23 2_756 N14 . N15 . 99.5(2) yes
P1 . N14 . N15 . 113.0(2) yes
C24 2_756 N14 . N19 . 165.9(2) yes
N23 2_756 N14 . N19 . 117.4(2) yes
P1 . N14 . N19 . 57.65(14) yes
N15 . N14 . N19 . 81.0(2) yes
N14 . N15 . P1 2_756 113.6(2) yes
N14 . N15 . N20 2_756 80.9(2) yes
P1 2_756 N15 . N20 2_756 57.56(13) yes
N14 . N15 . N16 . 99.4(3) yes
P1 2_756 N15 . N16 . 64.60(19) yes
N20 2_756 N15 . N16 . 115.7(3) yes
N14 . N15 . C17 . 115.3(8) yes
P1 2_756 N15 . C17 . 120.7(8) yes
N20 2_756 N15 . C17 . 159.0(7) yes
N16 . N15 . C17 . 76.3(6) yes
N14 . N15 . C18 . 113.5(8) yes
P1 2_756 N15 . C18 . 112.8(7) yes
N20 2_756 N15 . C18 . 165.6(8) yes
N16 . N15 . C18 . 62.8(5) yes
C17 . N15 . C18 . 13.7(9) yes
P1 2_756 N16 . N15 . 71.8(2) yes
P1 2_756 N16 . N19 . 114.7(2) yes
N15 . N16 . N19 . 96.8(3) yes
P1 2_756 N16 . N23 . 62.33(15) yes
N15 . N16 . N23 . 128.7(3) yes
N19 . N16 . N23 . 83.1(2) yes
P1 2_756 N16 . C17 . 113.9(6) yes
N15 . N16 . C17 . 58.7(6) yes
N19 . N16 . C17 . 112.2(8) yes
N23 . N16 . C17 . 163.2(8) yes
P1 2_756 N16 . C18 . 122.0(7) yes
N15 . N16 . C18 . 68.7(7) yes
N19 . N16 . C18 . 110.7(8) yes
N23 . N16 . C18 . 157.7(9) yes
C17 . N16 . C18 . 10.2(12) yes
N16 . N19 . N14 . 82.7(2) yes
N16 . N19 . P1 . 115.1(2) yes
N14 . N19 . P1 . 62.74(15) yes
N16 . N19 . N20 . 96.5(3) yes
N14 . N19 . N20 . 128.9(3) yes
P1 . N19 . N20 . 72.1(2) yes
N16 . N19 . C21 . 111.7(6) yes
N14 . N19 . C21 . 157.7(6) yes
P1 . N19 . C21 . 120.7(5) yes
N20 . N19 . C21 . 68.3(5) yes
N16 . N19 . C22 . 110.7(6) yes
N14 . N19 . C22 . 165.1(6) yes
P1 . N19 . C22 . 114.3(5) yes
N20 . N19 . C22 . 58.0(4) yes
C21 . N19 . C22 . 10.3(8) yes
P1 . N20 . N19 . 63.19(19) yes
P1 . N20 . N15 2_756 56.67(13) yes
N19 . N20 . N15 2_756 113.5(3) yes
P1 . N20 . N23 . 113.7(2) yes
N19 . N20 . N23 . 99.4(2) yes
N15 2_756 N20 . N23 . 81.8(2) yes
P1 . N20 . C21 . 110.0(5) yes
N19 . N20 . C21 . 61.8(4) yes
N15 2_756 N20 . C21 . 163.0(6) yes
N23 . N20 . C21 . 114.7(6) yes
P1 . N20 . C22 . 120.2(6) yes
N19 . N20 . C22 . 75.6(4) yes
N15 2_756 N20 . C22 . 160.9(6) yes
N23 . N20 . C22 . 114.2(7) yes
C21 . N20 . C22 . 13.9(7) yes
N20 . N23 . N14 2_756 97.8(2) yes
N20 . N23 . N16 . 80.9(2) yes
N14 2_756 N23 . N16 . 115.6(3) yes
N20 . N23 . P1 2_756 112.5(2) yes
N14 2_756 N23 . P1 2_756 65.03(17) yes
N16 . N23 . P1 2_756 57.16(14) yes
N20 . N23 . C24 . 112.3(2) yes
N14 2_756 N23 . C24 . 64.3(2) yes
N16 . N23 . C24 . 166.8(2) yes
P1 2_756 N23 . C24 . 114.9(2) yes
C26 . N25 . C36 . 117.6(3) yes
C30 . N32 . C34 . 117.8(8) yes
N2 . C3 . C4 . 124.43(16) yes
N2 . C3 . C8 . 117.78(16) yes
C4 . C3 . C8 . 117.78(16) yes
C3 . C4 . C5 . 120.65(17) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.90(18) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 118.74(17) yes
C5 . C6 . C9 . 120.0(2) yes
C7 . C6 . C9 . 121.24(19) yes
C6 . C7 . C8 . 120.66(17) yes
C6 . C7 . H71 . 118.3 no
C8 . C7 . H71 . 121.0 no
C3 . C8 . C7 . 121.24(18) yes
C3 . C8 . H81 . 118.2 no
C7 . C8 . H81 . 120.6 no
C6 . C9 . O10 . 116.7(7) yes
C6 . C9 . O12 . 110.7(4) yes
O10 . C9 . O12 . 132.3(8) yes
C6 . C9 . O11 . 124.9(4) yes
C6 . C9 . O13 . 116.8(3) yes
O11 . C9 . O13 . 118.2(5) yes
N15 . C17 . N16 . 45.0(4) yes
N15 . C17 . H171 . 111.5 no
N16 . C17 . H171 . 106.8 no
N15 . C17 . H172 . 107.7 no
N16 . C17 . H172 . 141.1 no
H171 . C17 . H172 . 109.9 no
N15 . C17 . H173 . 108.0 no
N16 . C17 . H173 . 68.1 no
H171 . C17 . H173 . 110.1 no
H172 . C17 . H173 . 109.6 no
N15 . C17 . H182 . 73.2 no
N16 . C17 . H182 . 113.1 no
H171 . C17 . H182 . 119.3 no
H172 . C17 . H182 . 34.9 no
H173 . C17 . H182 . 126.2 no
N15 . C18 . N16 . 48.4(6) yes
N15 . C18 . H181 . 110.0 no
N16 . C18 . H181 . 105.6 no
N15 . C18 . H182 . 66.0 no
N16 . C18 . H182 . 112.8 no
H181 . C18 . H182 . 108.9 no
N15 . C18 . H183 . 139.3 no
N16 . C18 . H183 . 110.3 no
H181 . C18 . H183 . 109.3 no
H182 . C18 . H183 . 109.7 no
N20 . C21 . N19 . 50.0(5) yes
N20 . C21 . H211 . 131.2 no
N19 . C21 . H211 . 110.2 no
N20 . C21 . H212 . 118.2 no
N19 . C21 . H212 . 106.5 no
H211 . C21 . H212 . 110.0 no
N20 . C21 . H213 . 60.1 no
N19 . C21 . H213 . 109.7 no
H211 . C21 . H213 . 109.8 no
H212 . C21 . H213 . 110.5 no
N20 . C22 . N19 . 46.4(5) yes
N20 . C22 . H221 . 109.3 no
N19 . C22 . H221 . 109.9 no
N20 . C22 . H222 . 109.6 no
N19 . C22 . H222 . 136.7 no
H221 . C22 . H222 . 112.5 no
N20 . C22 . H223 . 108.8 no
N19 . C22 . H223 . 64.7 no
H221 . C22 . H223 . 108.6 no
H222 . C22 . H223 . 108.1 no
N14 2_756 C24 . N23 . 54.60(17) yes
N14 2_756 C24 . H241 . 105.7 no
N23 . C24 . H241 . 108.9 no
N14 2_756 C24 . H242 . 63.2 no
N23 . C24 . H242 . 113.0 no
H241 . C24 . H242 . 109.3 no
N14 2_756 C24 . H243 . 145.7 no
N23 . C24 . H243 . 106.1 no
H241 . C24 . H243 . 107.7 no
H242 . C24 . H243 . 111.6 no
N25 . C26 . C29 . 122.4(4) yes
N25 . C26 . H261 . 118.1 no
C29 . C26 . H261 . 119.6 no
C28 . C27 . C35 . 118.3(8) yes
C28 . C27 . H271 . 120.2 no
C35 . C27 . H271 . 121.5 no
C27 . C28 . C30 . 119.6(9) yes
C27 . C28 . H281 . 120.5 no
C30 . C28 . H281 . 119.8 no
C26 . C29 . C31 . 120.1(5) yes
C26 . C29 . H291 . 120.4 no
C31 . C29 . H291 . 119.5 no
C28 . C30 . N32 . 122.1(11) yes
C28 . C30 . H301 . 119.1 no
N32 . C30 . H301 . 118.7 no
C29 . C31 . C33 . 118.1(4) yes
C29 . C31 . H311 . 119.3 no
C33 . C31 . H311 . 122.6 no
C31 . C33 . C36 . 118.3(3) yes
C31 . C33 . H331 . 122.1 no
C36 . C33 . H331 . 119.6 no
N32 . C34 . C35 . 123.4(8) yes
N32 . C34 . H341 . 119.1 no
C35 . C34 . H341 . 117.5 no
C27 . C35 . C34 . 118.7(8) yes
C27 . C35 . H351 . 120.4 no
C34 . C35 . H351 . 120.9 no
C33 . C36 . N25 . 123.6(3) yes
C33 . C36 . H361 . 117.7 no
N25 . C36 . H361 . 118.7 no
C18 . H182 . C17 . 13.9 no
C9 . O12 . H121 . 119.1 no
H131 . O13 . C9 . 111.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O12 . H121 . N25 . 179 0.95 1.71 2.655(11) yes
O12 . H121 . C27 . 165 0.95 2.47 3.400(11) yes
O13 . H131 . N32 2_677 177 0.95 1.84 2.791(11) yes
C17 . H172 . O10 1_544 175 0.97 2.29 3.258(11) yes
C17 . H172 . O11 1_544 164 0.97 2.57 3.514(11) yes
C22 . H222 . O12 1_545 163 0.97 2.35 3.283(11) yes
C24 . H243 . O12 1_545 139 0.93 2.50 3.259(11) yes
C29 . H301 . O10 2_677 136 1.15 2.53 3.447(11) yes
C30 . H301 . O10 2_677 123 0.93 2.53 3.137(11) yes
C29 . H301 . O11 2_677 148 1.15 2.47 3.503(11) yes
C30 . H301 . O11 2_677 130 0.93 2.47 3.159(11) yes


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_ms087_0m_monoa_a
_audit_block_doi                 10.5517/ccdc.csd.cc2h3x1l
_database_code_depnum_ccdc_archive 'CCDC 2297659'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-1vnnr 2023
loop_
_audit_author_name
_audit_author_address
'Saurabh Chitnis'
;Dalhousie University
Canada
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Tanner.George@smu.ca
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H66 N18 O10 P4 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H80 N20 O12 P4 Zn2'
_chemical_formula_weight         1431.98
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   17.7137(4)
_cell_length_b                   10.1405(2)
_cell_length_c                   18.5083(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.4670(10)
_cell_angle_gamma                90
_cell_volume                     3321.49(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48110
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3917
_reflns_number_total             6237
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.792
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.664
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.1352
_refine_ls_restrained_S_all      1.666
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3327
_refine_ls_wR_factor_ref         0.4196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P1-N2B \\sim P1-N3B \\sim P1-N4B \\sim P2-N7B \\sim P2-N6B \\sim P2-N5B \\sim
P2-N7A \\sim P2-N6A \\sim P2-
 N5A \\sim P1-N2A \\sim P1-N3A \\sim P1-N4A
 with sigma of 0.02
 N7B-C13B \\sim N7A-C13A \\sim N2A-C8A \\sim N2B-C8B \\sim N5B-C11B \\sim
N5A-C11A \\sim N6B-C12B ~
 N6A-C12A \\sim N4A-C10A \\sim N4B-C10B \\sim N3B-C9B \\sim N3A-C9A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C10A \\sim C10B \\sim C13B \\sim C13A \\sim C8A \\sim C8B \\sim C11B \\sim C11A
\\sim C12A \\sim C12B \\sim C9B \\sim C9A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N3B \\sim N6B \\sim N6A \\sim N4A \\sim N4B \\sim N7B \\sim N5A \\sim N3A \\sim
N2B \\sim N5B \\sim N2A \\sim N7A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
3. Others
 Fixed Sof: N2B(0.5) N3B(0.5) N4B(0.5) N5B(0.5) N6B(0.5) N7B(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C10B(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C11B(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
 C12A(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13B(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) N5A(0.5) N2A(0.5) N3A(0.5) N4A(0.5) N7A(0.5) N6A(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
 C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C12B(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C16(H16), C18(H18), C19(H19),
 C21(H21), C24(H24)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,
 H9BC), C10B(H10A,H10B,H10C), C11B(H11A,H11B,H11C), C12A(H12A,H12B,H12C),
 C13B(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C8A(H8AA,H8AB,
 H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C13A(H13D,H13E,H13F),
 C11A(H11D,H11E,H11F), C12B(H12D,H12E,H12F)
;
_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
Zn1 Zn 0.04627(6) 0.58780(8) 0.45771(5) 0.0467(5) Uani 1 1 d . . . . .
P1 P 0.39735(12) -0.07356(18) 0.61927(11) 0.0522(6) Uani 1 1 d D . . . .
P2 P 0.43659(13) -0.34064(18) 0.64507(10) 0.0561(6) Uani 1 1 d D . . . .
O1 O 0.1261(3) 0.4645(6) 0.4981(3) 0.0718(17) Uani 1 1 d . . . . .
O2 O 0.0556(4) 0.3251(5) 0.5604(3) 0.0697(16) Uani 1 1 d . . . . .
O3 O 0.4486(4) -0.8191(6) 0.9440(3) 0.0766(18) Uani 1 1 d . . . . .
O4 O 0.5173(3) -0.9581(5) 0.8776(3) 0.0622(15) Uani 1 1 d . . . . .
O5 O 0.1098(3) 0.7259(5) 0.4101(3) 0.0544(13) Uani 1 1 d . . . . .
N1 N 0.3820(4) 0.0729(6) 0.6031(4) 0.0621(19) Uani 1 1 d . . . . .
N8 N 0.4613(5) -0.4843(6) 0.6533(4) 0.069(2) Uani 1 1 d . . . . .
N9 N 0.1358(4) 0.9385(7) 0.3957(4) 0.0641(19) Uani 1 1 d . . . . .
C1 C 0.1172(5) 0.3674(8) 0.5382(4) 0.0548(19) Uani 1 1 d . . . . .
C2 C 0.1862(5) 0.2916(7) 0.5603(4) 0.0543(18) Uani 1 1 d . . . . .
C3 C 0.1810(5) 0.1718(8) 0.5947(4) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.132896 0.139971 0.607204 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2442(5) 0.0976(7) 0.6112(5) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.239338 0.013941 0.633631 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3154(5) 0.1446(8) 0.5951(4) 0.060(2) Uani 1 1 d . . . . .
C6 C 0.3219(5) 0.2695(8) 0.5650(5) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.370291 0.305302 0.556645 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2565(5) 0.3423(8) 0.5470(5) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.260680 0.426921 0.525576 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4617(5) -0.5751(7) 0.7110(4) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.4264(6) -0.5528(10) 0.7752(5) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.398654 -0.473606 0.780938 0.096 Uiso 1 1 calc R U . . .
C16 C 0.4304(6) -0.6410(9) 0.8298(5) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.406210 -0.621933 0.873431 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4695(5) -0.7598(7) 0.8236(4) 0.0547(18) Uani 1 1 d . . . . .
C18 C 0.5021(5) -0.7875(7) 0.7587(4) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.526920 -0.869425 0.752053 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4985(5) -0.6955(8) 0.7039(4) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.521793 -0.714815 0.659819 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4787(5) -0.8547(7) 0.8857(4) 0.0550(19) Uani 1 1 d . . . . .
C21 C 0.1006(5) 0.8413(7) 0.4252(4) 0.0549(19) Uani 1 1 d . . . . .
H21 H 0.065390 0.861596 0.460823 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1216(8) 1.0790(9) 0.4156(7) 0.095(4) Uani 1 1 d . . . . .
H22A H 0.097790 1.125189 0.374056 0.142 Uiso 1 1 calc R U . . .
H22B H 0.169602 1.121825 0.429532 0.142 Uiso 1 1 calc R U . . .
H22C H 0.087957 1.082082 0.456295 0.142 Uiso 1 1 calc R U . . .
C23 C 0.1918(7) 0.9151(9) 0.3413(6) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.202121 0.820390 0.338086 0.126 Uiso 1 1 calc R U . . .
H23B H 0.238642 0.961971 0.355071 0.126 Uiso 1 1 calc R U . . .
H23C H 0.172236 0.947365 0.294193 0.126 Uiso 1 1 calc R U . . .
N2B N 0.3535(10) -0.1466(15) 0.6860(8) 0.083(4) Uani 0.5 1 d D U P A 2
N3B N 0.3864(12) -0.1703(15) 0.5483(8) 0.103(6) Uani 0.5 1 d D U P A 2
N4B N 0.4900(7) -0.0916(14) 0.6455(10) 0.085(5) Uani 0.5 1 d D U P A 2
N5B N 0.3606(8) -0.2850(14) 0.6860(9) 0.087(4) Uani 0.5 1 d D U P A 2
N6B N 0.4318(12) -0.2969(15) 0.5586(6) 0.084(5) Uani 0.5 1 d D U P A 2
N7B N 0.5034(9) -0.2271(12) 0.6739(8) 0.086(5) Uani 0.5 1 d D U P A 2
C8B C 0.347(3) -0.092(6) 0.7585(17) 0.076(15) Uani 0.5 1 d D U P A 2
H8BA H 0.395535 -0.103051 0.785846 0.114 Uiso 0.5 1 calc R U P A 2
H8BB H 0.307372 -0.138092 0.783329 0.114 Uiso 0.5 1 calc R U P A 2
H8BC H 0.335036 0.002167 0.754952 0.114 Uiso 0.5 1 calc R U P A 2
C9B C 0.3174(15) -0.183(5) 0.5025(14) 0.069(9) Uani 0.5 1 d D U P A 2
H9BA H 0.285545 -0.252645 0.521724 0.104 Uiso 0.5 1 calc R U P A 2
H9BB H 0.330564 -0.205514 0.453177 0.104 Uiso 0.5 1 calc R U P A 2
H9BC H 0.289746 -0.099200 0.502092 0.104 Uiso 0.5 1 calc R U P A 2
C10B C 0.5500(12) -0.037(4) 0.603(2) 0.078(11) Uani 0.5 1 d D U P A 2
H10A H 0.562745 -0.099921 0.565455 0.118 Uiso 0.5 1 calc R U P A 2
H10B H 0.594691 -0.020649 0.635012 0.118 Uiso 0.5 1 calc R U P A 2
H10C H 0.532873 0.045875 0.580948 0.118 Uiso 0.5 1 calc R U P A 2
C11B C 0.2921(16) -0.365(4) 0.680(2) 0.097(13) Uani 0.5 1 d D U P A 2
H11A H 0.260998 -0.336207 0.637758 0.146 Uiso 0.5 1 calc R U P A 2
H11B H 0.263450 -0.354048 0.723739 0.146 Uiso 0.5 1 calc R U P A 2
H11C H 0.305715 -0.457806 0.674378 0.146 Uiso 0.5 1 calc R U P A 2
C12A C 0.480(3) -0.334(4) 0.5120(15) 0.094(13) Uani 0.5 1 d D U P A 1
H12A H 0.511230 -0.414327 0.515355 0.142 Uiso 0.5 1 calc R U P A 1
H12B H 0.498581 -0.276980 0.474001 0.142 Uiso 0.5 1 calc R U P A 1
H12C H 0.427498 -0.358570 0.500372 0.142 Uiso 0.5 1 calc R U P A 1
C13B C 0.536(2) -0.232(6) 0.7478(12) 0.082(12) Uani 0.5 1 d D U P A 2
H13A H 0.501371 -0.191295 0.780896 0.123 Uiso 0.5 1 calc R U P A 2
H13B H 0.584367 -0.184740 0.750176 0.123 Uiso 0.5 1 calc R U P A 2
H13C H 0.544734 -0.324482 0.761894 0.123 Uiso 0.5 1 calc R U P A 2
O6 O 0.2150(5) 0.6945(7) 0.1773(5) 0.112(3) Uani 1 1 d . . . . .
N10 N 0.2332(5) 0.9144(7) 0.1588(5) 0.078(2) Uani 1 1 d . . . . .
C24 C 0.1931(6) 0.8031(10) 0.1543(7) 0.088(3) Uani 1 1 d . . . . .
H24 H 0.143952 0.807533 0.131644 0.106 Uiso 1 1 calc R U . . .
C25 C 0.2041(10) 1.0344(13) 0.1318(9) 0.137(6) Uani 1 1 d . . . . .
H25A H 0.231516 1.060597 0.089268 0.205 Uiso 1 1 calc R U . . .
H25B H 0.209990 1.102575 0.169151 0.205 Uiso 1 1 calc R U . . .
H25C H 0.150345 1.023607 0.118198 0.205 Uiso 1 1 calc R U . . .
C26 C 0.3072(8) 0.9155(13) 0.1900(8) 0.116(5) Uani 1 1 d . . . . .
H26A H 0.314668 0.837981 0.221099 0.174 Uiso 1 1 calc R U . . .
H26B H 0.314774 0.995749 0.218976 0.174 Uiso 1 1 calc R U . . .
H26C H 0.343665 0.913681 0.151672 0.174 Uiso 1 1 calc R U . . .
N5A N 0.3458(5) -0.3185(9) 0.6147(6) 0.041(2) Uani 0.5 1 d D U P A 1
N2A N 0.4113(7) -0.1151(10) 0.7049(5) 0.038(2) Uani 0.5 1 d D U P A 1
N3A N 0.3303(6) -0.1848(10) 0.5908(6) 0.044(3) Uani 0.5 1 d D U P A 1
N4A N 0.4734(6) -0.1269(10) 0.5798(5) 0.045(3) Uani 0.5 1 d D U P A 1
N7A N 0.4436(6) -0.2437(9) 0.7165(5) 0.039(2) Uani 0.5 1 d D U P A 1
N6A N 0.4851(7) -0.2641(10) 0.5818(6) 0.046(3) Uani 0.5 1 d D U P A 1
C8A C 0.360(2) -0.070(5) 0.7589(13) 0.052(8) Uani 0.5 1 d D U P A 1
H8AA H 0.346417 0.022400 0.749896 0.079 Uiso 0.5 1 calc R U P A 1
H8AB H 0.383824 -0.078905 0.807261 0.079 Uiso 0.5 1 calc R U P A 1
H8AC H 0.313522 -0.123987 0.755913 0.079 Uiso 0.5 1 calc R U P A 1
C9A C 0.2954(18) -0.176(6) 0.5182(10) 0.068(9) Uani 0.5 1 d D U P A 1
H9AA H 0.291517 -0.083479 0.503652 0.102 Uiso 0.5 1 calc R U P A 1
H9AB H 0.244860 -0.215428 0.517845 0.102 Uiso 0.5 1 calc R U P A 1
H9AC H 0.326519 -0.223986 0.484360 0.102 Uiso 0.5 1 calc R U P A 1
C10A C 0.5434(13) -0.052(3) 0.587(2) 0.093(13) Uani 0.5 1 d D U P A 1
H10D H 0.532131 0.039440 0.599458 0.140 Uiso 0.5 1 calc R U P A 1
H10E H 0.568898 -0.054287 0.540945 0.140 Uiso 0.5 1 calc R U P A 1
H10F H 0.576382 -0.091192 0.625017 0.140 Uiso 0.5 1 calc R U P A 1
C13A C 0.5114(15) -0.238(6) 0.7645(14) 0.065(9) Uani 0.5 1 d D U P A 1
H13D H 0.531896 -0.326918 0.771507 0.097 Uiso 0.5 1 calc R U P A 1
H13E H 0.498264 -0.201223 0.811347 0.097 Uiso 0.5 1 calc R U P A 1
H13F H 0.549258 -0.181608 0.742855 0.097 Uiso 0.5 1 calc R U P A 1
C11A C 0.2820(15) -0.370(3) 0.6531(15) 0.067(8) Uani 0.5 1 d D U P A 1
H11D H 0.295061 -0.456692 0.673535 0.100 Uiso 0.5 1 calc R U P A 1
H11E H 0.237998 -0.378691 0.619483 0.100 Uiso 0.5 1 calc R U P A 1
H11F H 0.269916 -0.309450 0.692253 0.100 Uiso 0.5 1 calc R U P A 1
C12B C 0.4887(18) -0.314(3) 0.5037(14) 0.061(8) Uani 0.5 1 d D U P A 2
H12D H 0.519180 -0.233556 0.500948 0.092 Uiso 0.5 1 calc R U P A 2
H12E H 0.463199 -0.330785 0.456532 0.092 Uiso 0.5 1 calc R U P A 2
H12F H 0.521489 -0.388627 0.516946 0.092 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9206(19) 3_566 ?
Zn1 O1 2.008(5) . ?
Zn1 O2 2.023(6) 3_566 ?
Zn1 O3 2.048(5) 2_566 ?
Zn1 O4 2.031(5) 4 ?
Zn1 O5 2.023(5) . ?
P1 N1 1.537(7) . ?
P1 N2B 1.662(12) . ?
P1 N3B 1.644(12) . ?
P1 N4B 1.701(12) . ?
P1 N2A 1.648(8) . ?
P1 N3A 1.705(9) . ?
P1 N4A 1.651(10) . ?
P2 N8 1.527(6) . ?
P2 N5B 1.670(12) . ?
P2 N6B 1.659(11) . ?
P2 N7B 1.719(12) . ?
P2 N5A 1.696(9) . ?
P2 N7A 1.648(9) . ?
P2 N6A 1.672(10) . ?
O1 C1 1.247(10) . ?
O2 C1 1.258(10) . ?
O3 C20 1.275(10) . ?
O4 C20 1.266(10) . ?
O5 C21 1.215(9) . ?
N1 C5 1.388(10) . ?
N8 C14 1.410(10) . ?
N9 C21 1.298(10) . ?
N9 C22 1.496(12) . ?
N9 C23 1.465(13) . ?
C1 C2 1.487(10) . ?
C2 C3 1.376(11) . ?
C2 C7 1.379(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(12) . ?
C5 C6 1.391(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(12) . ?
C7 H7 0.9500 . ?
C14 C15 1.385(13) . ?
C14 C19 1.393(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.349(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(11) . ?
C17 C18 1.383(12) . ?
C17 C20 1.504(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(10) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N2B N5B 1.41(2) . ?
N2B C8B 1.460(16) . ?
N3B N6B 1.52(2) . ?
N3B C9B 1.462(15) . ?
N4B N7B 1.487(18) . ?
N4B C10B 1.454(15) . ?
N5B C11B 1.460(15) . ?
N6B C12B 1.472(16) . ?
N7B C13B 1.464(15) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A N6A 1.475(16) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
O6 C24 1.237(12) . ?
N10 C24 1.336(12) . ?
N10 C25 1.405(14) . ?
N10 C26 1.409(16) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N5A N3A 1.449(14) . ?
N5A C11A 1.458(15) . ?
N2A N7A 1.437(14) . ?
N2A C8A 1.459(16) . ?
N3A C9A 1.457(15) . ?
N4A N6A 1.407(15) . ?
N4A C10A 1.454(16) . ?
N7A C13A 1.463(15) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 79.8(2) . 3_566 ?
O1 Zn1 O2 160.4(3) . 3_566 ?
O1 Zn1 O3 87.3(3) . 2_566 ?
O1 Zn1 O4 91.1(2) . 4 ?
O1 Zn1 O5 101.4(2) . . ?
O2 Zn1 Zn1 80.68(19) 3_566 3_566 ?
O2 Zn1 O3 87.2(3) 3_566 2_566 ?
O2 Zn1 O4 88.1(2) 3_566 4 ?
O2 Zn1 O5 97.7(2) 3_566 . ?
O3 Zn1 Zn1 79.01(18) 2_566 3_566 ?
O4 Zn1 Zn1 82.36(18) 4 3_566 ?
O4 Zn1 O3 161.3(3) 4 2_566 ?
O5 Zn1 Zn1 172.54(16) . 3_566 ?
O5 Zn1 O3 93.7(2) . 2_566 ?
O5 Zn1 O4 104.9(2) . 4 ?
N1 P1 N2B 119.4(6) . . ?
N1 P1 N3B 114.0(6) . . ?
N1 P1 N4B 108.7(5) . . ?
N1 P1 N2A 116.9(5) . . ?
N1 P1 N3A 117.6(4) . . ?
N1 P1 N4A 111.8(5) . . ?
N2B P1 N4B 102.5(8) . . ?
N3B P1 N2B 106.6(10) . . ?
N3B P1 N4B 104.1(10) . . ?
N2A P1 N3A 101.6(5) . . ?
N2A P1 N4A 104.5(5) . . ?
N4A P1 N3A 102.6(6) . . ?
N8 P2 N5B 120.7(6) . . ?
N8 P2 N6B 110.7(6) . . ?
N8 P2 N7B 114.7(6) . . ?
N8 P2 N5A 115.0(5) . . ?
N8 P2 N7A 118.6(4) . . ?
N8 P2 N6A 111.0(5) . . ?
N5B P2 N7B 100.9(8) . . ?
N6B P2 N5B 109.8(9) . . ?
N6B P2 N7B 97.2(9) . . ?
N7A P2 N5A 103.0(5) . . ?
N7A P2 N6A 105.1(5) . . ?
N6A P2 N5A 102.4(6) . . ?
C1 O1 Zn1 127.4(6) . . ?
C1 O2 Zn1 125.2(5) . 3_566 ?
C20 O3 Zn1 128.1(5) . 2_536 ?
C20 O4 Zn1 124.7(5) . 4_656 ?
C21 O5 Zn1 118.9(5) . . ?
C5 N1 P1 132.0(6) . . ?
C14 N8 P2 133.7(6) . . ?
C21 N9 C22 122.1(9) . . ?
C21 N9 C23 121.2(8) . . ?
C23 N9 C22 116.7(8) . . ?
O1 C1 O2 126.7(7) . . ?
O1 C1 C2 116.6(8) . . ?
O2 C1 C2 116.6(7) . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 C7 119.3(7) . . ?
C7 C2 C1 119.8(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(8) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 124.8(7) . . ?
N1 C5 C6 115.8(8) . . ?
C6 C5 C4 119.2(8) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.4(8) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C15 C14 N8 123.8(7) . . ?
C15 C14 C19 117.0(8) . . ?
C19 C14 N8 119.2(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(9) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(8) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C20 121.7(7) . . ?
C18 C17 C16 118.3(7) . . ?
C18 C17 C20 119.9(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.1(8) . . ?
C18 C19 H19 119.0 . . ?
O3 C20 C17 115.5(7) . . ?
O4 C20 O3 125.7(7) . . ?
O4 C20 C17 118.7(7) . . ?
O5 C21 N9 124.2(9) . . ?
O5 C21 H21 117.9 . . ?
N9 C21 H21 117.9 . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 109.5 . . ?
N9 C23 H23B 109.5 . . ?
N9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5B N2B P1 113.5(11) . . ?
N5B N2B C8B 113(3) . . ?
C8B N2B P1 125(3) . . ?
N6B N3B P1 111.0(10) . . ?
C9B N3B P1 125.6(19) . . ?
C9B N3B N6B 115(2) . . ?
N7B N4B P1 109.7(9) . . ?
C10B N4B P1 121.6(16) . . ?
C10B N4B N7B 115.6(19) . . ?
N2B N5B P2 114.3(11) . . ?
N2B N5B C11B 119(2) . . ?
C11B N5B P2 117(2) . . ?
N3B N6B P2 110.6(10) . . ?
C12B N6B P2 128.9(19) . . ?
C12B N6B N3B 112.7(18) . . ?
N4B N7B P2 114.3(9) . . ?
C13B N7B P2 120(2) . . ?
C13B N7B N4B 115(3) . . ?
N2B C8B H8BA 109.5 . . ?
N2B C8B H8BB 109.5 . . ?
N2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N3B C9B H9BA 109.5 . . ?
N3B C9B H9BB 109.5 . . ?
N3B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N4B C10B H10A 109.5 . . ?
N4B C10B H10B 109.5 . . ?
N4B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
N5B C11B H11A 109.5 . . ?
N5B C11B H11B 109.5 . . ?
N5B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N6A C12A H12A 109.5 . . ?
N6A C12A H12B 109.5 . . ?
N6A C12A H12C 109.5 . . ?
N7B C13B H13A 109.5 . . ?
N7B C13B H13B 109.5 . . ?
N7B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C24 N10 C25 121.5(12) . . ?
C24 N10 C26 121.1(10) . . ?
C25 N10 C26 117.4(11) . . ?
O6 C24 N10 124.8(11) . . ?
O6 C24 H24 117.6 . . ?
N10 C24 H24 117.6 . . ?
N10 C25 H25A 109.5 . . ?
N10 C25 H25B 109.5 . . ?
N10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 H26A 109.5 . . ?
N10 C26 H26B 109.5 . . ?
N10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3A N5A P2 112.9(7) . . ?
C11A N5A P2 122.4(14) . . ?
C11A N5A N3A 110.1(17) . . ?
N7A N2A P1 114.7(7) . . ?
N7A N2A C8A 116(2) . . ?
C8A N2A P1 120.5(16) . . ?
N5A N3A P1 113.9(7) . . ?
C9A N3A P1 120(2) . . ?
C9A N3A N5A 114(2) . . ?
N6A N4A P1 115.7(8) . . ?
N6A N4A C10A 112.9(16) . . ?
C10A N4A P1 119.9(19) . . ?
N2A N7A P2 113.9(7) . . ?
N2A N7A C13A 111(3) . . ?
C13A N7A P2 123(2) . . ?
C12A N6A P2 112.1(18) . . ?
N4A N6A P2 113.5(8) . . ?
N4A N6A C12A 117(2) . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N3A C9A H9AA 109.5 . . ?
N3A C9A H9AB 109.5 . . ?
N3A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N4A C10A H10D 109.5 . . ?
N4A C10A H10E 109.5 . . ?
N4A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N7A C13A H13D 109.5 . . ?
N7A C13A H13E 109.5 . . ?
N7A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N5A C11A H11D 109.5 . . ?
N5A C11A H11E 109.5 . . ?
N5A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N6B C12B H12D 109.5 . . ?
N6B C12B H12E 109.5 . . ?
N6B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 1.6(13) . . . . ?
Zn1 O1 C1 C2 179.8(5) . . . . ?
Zn1 O2 C1 O1 -4.5(12) 3_566 . . . ?
Zn1 O2 C1 C2 177.3(5) 3_566 . . . ?
Zn1 O3 C20 O4 1.3(13) 2_536 . . . ?
Zn1 O3 C20 C17 -175.6(5) 2_536 . . . ?
Zn1 O4 C20 O3 -4.0(12) 4_656 . . . ?
Zn1 O4 C20 C17 172.8(5) 4_656 . . . ?
Zn1 O5 C21 N9 -176.9(6) . . . . ?
P1 N1 C5 C4 10.0(13) . . . . ?
P1 N1 C5 C6 -166.3(7) . . . . ?
P1 N2B N5B P2 24(2) . . . . ?
P1 N2B N5B C11B -121(2) . . . . ?
P1 N3B N6B P2 33(2) . . . . ?
P1 N3B N6B C12B -119.4(17) . . . . ?
P1 N4B N7B P2 21.5(18) . . . . ?
P1 N4B N7B C13B -123(2) . . . . ?
P1 N2A N7A P2 -17.6(12) . . . . ?
P1 N2A N7A C13A 126.8(16) . . . . ?
P1 N4A N6A P2 -18.5(13) . . . . ?
P1 N4A N6A C12A 114(2) . . . . ?
P2 N8 C14 C15 10.1(16) . . . . ?
P2 N8 C14 C19 -170.8(8) . . . . ?
P2 N5A N3A P1 -15.7(12) . . . . ?
P2 N5A N3A C9A 127.6(17) . . . . ?
O1 C1 C2 C3 -169.6(8) . . . . ?
O1 C1 C2 C7 11.0(11) . . . . ?
O2 C1 C2 C3 8.8(11) . . . . ?
O2 C1 C2 C7 -170.6(7) . . . . ?
N1 P1 N2B N5B 168.1(12) . . . . ?
N1 P1 N2B C8B -47(3) . . . . ?
N1 P1 N3B N6B 156.4(12) . . . . ?
N1 P1 N3B C9B -57(3) . . . . ?
N1 P1 N4B N7B 170.0(11) . . . . ?
N1 P1 N4B C10B -51(2) . . . . ?
N1 P1 N2A N7A -165.2(8) . . . . ?
N1 P1 N2A C8A 49(3) . . . . ?
N1 P1 N3A N5A -174.0(8) . . . . ?
N1 P1 N3A C9A 45.3(18) . . . . ?
N1 P1 N4A N6A -170.1(8) . . . . ?
N1 P1 N4A C10A 49.0(17) . . . . ?
N1 C5 C6 C7 172.4(8) . . . . ?
N8 P2 N5B N2B 167.7(11) . . . . ?
N8 P2 N5B C11B -47(2) . . . . ?
N8 P2 N6B N3B 163.6(12) . . . . ?
N8 P2 N6B C12B -50(2) . . . . ?
N8 P2 N7B N4B 161.6(12) . . . . ?
N8 P2 N7B C13B -56(3) . . . . ?
N8 P2 N5A N3A -165.6(7) . . . . ?
N8 P2 N5A C11A 59.2(19) . . . . ?
N8 P2 N7A N2A -173.5(8) . . . . ?
N8 P2 N7A C13A 47(2) . . . . ?
N8 P2 N6A C12A 54(2) . . . . ?
N8 P2 N6A N4A -170.5(9) . . . . ?
N8 C14 C15 C16 -177.8(10) . . . . ?
N8 C14 C19 C18 178.8(9) . . . . ?
C1 C2 C3 C4 175.8(8) . . . . ?
C1 C2 C7 C6 -177.4(8) . . . . ?
C2 C3 C4 C5 1.9(13) . . . . ?
C3 C2 C7 C6 3.2(13) . . . . ?
C3 C4 C5 N1 -173.6(8) . . . . ?
C3 C4 C5 C6 2.6(13) . . . . ?
C4 C5 C6 C7 -4.1(14) . . . . ?
C5 C6 C7 C2 1.2(14) . . . . ?
C7 C2 C3 C4 -4.8(13) . . . . ?
C14 C15 C16 C17 -1.0(17) . . . . ?
C15 C14 C19 C18 -2.0(14) . . . . ?
C15 C16 C17 C18 -2.1(15) . . . . ?
C15 C16 C17 C20 175.9(10) . . . . ?
C16 C17 C18 C19 3.1(13) . . . . ?
C16 C17 C20 O3 0.0(12) . . . . ?
C16 C17 C20 O4 -177.1(8) . . . . ?
C17 C18 C19 C14 -1.0(13) . . . . ?
C18 C17 C20 O3 178.0(8) . . . . ?
C18 C17 C20 O4 0.8(11) . . . . ?
C19 C14 C15 C16 3.1(16) . . . . ?
C20 C17 C18 C19 -175.0(8) . . . . ?
C22 N9 C21 O5 179.2(9) . . . . ?
C23 N9 C21 O5 -1.0(12) . . . . ?
N2B P1 N1 C5 -47.4(12) . . . . ?
N2B P1 N3B N6B -69.7(16) . . . . ?
N2B P1 N3B C9B 77(3) . . . . ?
N2B P1 N4B N7B 42.7(15) . . . . ?
N2B P1 N4B C10B -178(2) . . . . ?
N3B P1 N1 C5 80.2(12) . . . . ?
N3B P1 N2B N5B 37.2(17) . . . . ?
N3B P1 N2B C8B -178(3) . . . . ?
N3B P1 N4B N7B -68.2(15) . . . . ?
N3B P1 N4B C10B 71(2) . . . . ?
N4B P1 N1 C5 -164.3(10) . . . . ?
N4B P1 N2B N5B -71.8(16) . . . . ?
N4B P1 N2B C8B 73(3) . . . . ?
N4B P1 N3B N6B 38.2(16) . . . . ?
N4B P1 N3B C9B -176(3) . . . . ?
N5B P2 N8 C14 -37.0(14) . . . . ?
N5B P2 N6B N3B 27.9(17) . . . . ?
N5B P2 N6B C12B 174.1(18) . . . . ?
N5B P2 N7B N4B -67.0(15) . . . . ?
N5B P2 N7B C13B 75(3) . . . . ?
N6B P2 N8 C14 -167.1(12) . . . . ?
N6B P2 N5B N2B -61.8(16) . . . . ?
N6B P2 N5B C11B 84(2) . . . . ?
N6B P2 N7B N4B 44.8(15) . . . . ?
N6B P2 N7B C13B -173(3) . . . . ?
N7B P2 N8 C14 84.1(12) . . . . ?
N7B P2 N5B N2B 40.1(15) . . . . ?
N7B P2 N5B C11B -174(2) . . . . ?
N7B P2 N6B N3B -76.5(15) . . . . ?
N7B P2 N6B C12B 69.7(19) . . . . ?
C8B N2B N5B P2 -125(3) . . . . ?
C8B N2B N5B C11B 90(3) . . . . ?
C9B N3B N6B P2 -118(2) . . . . ?
C9B N3B N6B C12B 90(3) . . . . ?
C10B N4B N7B P2 -121(2) . . . . ?
C10B N4B N7B C13B 95(3) . . . . ?
C25 N10 C24 O6 -179.5(13) . . . . ?
C26 N10 C24 O6 1.5(19) . . . . ?
N5A P2 N8 C14 -91.7(11) . . . . ?
N5A P2 N7A N2A -45.3(9) . . . . ?
N5A P2 N7A C13A 175(2) . . . . ?
N5A P2 N6A C12A -69(2) . . . . ?
N5A P2 N6A N4A 66.2(10) . . . . ?
N2A P1 N1 C5 -92.2(9) . . . . ?
N2A P1 N3A N5A -45.1(10) . . . . ?
N2A P1 N3A C9A 174.3(16) . . . . ?
N2A P1 N4A N6A 62.6(10) . . . . ?
N2A P1 N4A C10A -78.3(16) . . . . ?
N3A P1 N1 C5 29.2(10) . . . . ?
N3A P1 N2A N7A 65.4(10) . . . . ?
N3A P1 N2A C8A -81(3) . . . . ?
N3A P1 N4A N6A -43.2(10) . . . . ?
N3A P1 N4A C10A 176.0(16) . . . . ?
N4A P1 N1 C5 147.5(8) . . . . ?
N4A P1 N2A N7A -41.1(10) . . . . ?
N4A P1 N2A C8A 173(3) . . . . ?
N4A P1 N3A N5A 62.8(10) . . . . ?
N4A P1 N3A C9A -77.8(17) . . . . ?
N7A P2 N8 C14 30.7(12) . . . . ?
N7A P2 N5A N3A 63.9(9) . . . . ?
N7A P2 N5A C11A -71.3(19) . . . . ?
N7A P2 N6A C12A -176(2) . . . . ?
N7A P2 N6A N4A -41.1(11) . . . . ?
N6A P2 N8 C14 152.6(10) . . . . ?
N6A P2 N5A N3A -45.1(9) . . . . ?
N6A P2 N5A C11A 179.7(18) . . . . ?
N6A P2 N7A N2A 61.7(10) . . . . ?
N6A P2 N7A C13A -78(2) . . . . ?
C8A N2A N7A P2 130(2) . . . . ?
C8A N2A N7A C13A -85(3) . . . . ?
C10A N4A N6A P2 125(2) . . . . ?
C10A N4A N6A C12A -102(3) . . . . ?
C11A N5A N3A P1 125.0(14) . . . . ?
C11A N5A N3A C9A -92(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_ms087_0m_monoa_a    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.44 Report
RESPONSE: The poor quality data is a result of very poor diffraction of the
sample and difficulty in attaining a high quality single crystal. This sample 
was run on two diffractometers, and this is the best result observed.
;
_vrf_PLAT097_ms087_0m_monoa_a    
;
PROBLEM: Large Reported Max. (Positive) Residual Density 6.22 eA-3 
RESPONSE: Attempts to resolve this electron density were extensive, however, 
the density does not appear to be related to missed DMF disorder
or unaccounted for water. This, like the density at phosphorus, could be a 
result of whole-molecule disorder which we were unable to model.
;
_vrf_PLAT971_ms087_0m_monoa_a    
;
PROBLEM: Check Calcd Resid. Dens. 0.16Ang From P2 3.36 eA-3 
RESPONSE: This residual electron density is likely due to overall low quality
data due to poor diffraction. Whole molecule two-component disorder was 
attempted due to the position of electron density peaks near phosphorus atoms 
and attempts were unsuccessful.
;
_vrf_PLAT973_ms087_0m_monoa_a    
;
PROBLEM: Check Calcd Positive Resid. Density on Zn1 6.79 eA-3 
RESPONSE: Attempts to resolve this electron density were extensive, however, 
the density does not appear to be related to missed DMF disorder
or unaccounted for water. This, like the density at phosphorus, could be a 
result of whole-molecule disorder which we were unable to model.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2022_08_30_jdm_sc_ms_108_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2h09c6
_database_code_depnum_ccdc_archive 'CCDC 2294197'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-1vnnr 2023
loop_
_audit_author_name
_audit_author_address
'George T.'
;Saint Marys University
Canada
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Tanner.George@smu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H66 Co2 N18 O10 P4'
_chemical_formula_sum            'C46 H66 Co2 N18 O10 P4'
_chemical_formula_weight         1272.90
_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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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                   12.2983(7)
_cell_length_b                   10.2366(5)
_cell_length_c                   22.8341(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.766(2)
_cell_angle_gamma                90
_cell_volume                     2864.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      150.00
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3802
_reflns_number_total             5643
_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 V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX4 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.133
_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)+(0.0337P)²+11.0044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1606
_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. Others
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: C10B(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11B(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C13B(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C12B(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) N3B(0.5) N6B(0.5) N4B(0.5) N7B(0.5) N5B(0.5)
 N8B(0.5) N4A(0.5) N7A(0.5) N5A(0.5) N8A(0.5) N3A(0.5) N6A(0.5) C10A(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
 C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C16(H16), C18(H18), C19(H19),
 C21A(H21A), C21B(H21B)
3.b Idealised Me refined as rotating group:
 C10B(H10A,H10B,H10C), C11B(H11A,H11B,H11C), C13B(H13A,H13B,H13C), C12B(H12A,
 H12B,H12C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC), C22A(H22A,H22B,H22C),
 C23A(H23A,H23B,H23C), C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,
 H8AC), C12A(H12D,H12E,H12F), C11A(H11D,H11E,H11F), C13A(H13D,H13E,H13F),
 C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F)
;
_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
Co1 Co 0.41850(6) -0.07915(6) 0.52079(3) 0.0367(2) Uani 1 1 d . . . . .
P1 P 0.50956(11) 0.87642(13) 0.82957(7) 0.0380(4) Uani 1 1 d . . . . .
P2 P 0.47735(12) 0.60923(13) 0.80066(6) 0.0374(4) Uani 1 1 d . . . . .
O1 O 0.8127(3) 1.4537(4) 0.97886(18) 0.0527(11) Uani 1 1 d . . . . .
O2 O 0.9432(3) 1.3213(4) 0.9487(2) 0.0553(11) Uani 1 1 d . . . . .
O3 O 0.4407(4) 0.0300(4) 0.59355(18) 0.0553(11) Uani 1 1 d . . . . .
O4 O 0.5634(4) 0.1644(4) 0.55793(19) 0.0577(12) Uani 1 1 d . . . . .
O5 O 0.3174(4) -0.2236(4) 0.54555(19) 0.0582(12) Uani 1 1 d . . . . .
N1 N 0.5159(4) 1.0215(4) 0.8462(2) 0.0502(13) Uani 1 1 d . . . . .
N2 N 0.4564(4) 0.4632(4) 0.7897(2) 0.0445(12) Uani 1 1 d . . . . .
N9 N 0.2896(5) -0.4406(5) 0.5499(2) 0.0569(14) Uani 1 1 d . . . . .
C1 C 0.8449(5) 1.3549(5) 0.9522(3) 0.0446(14) Uani 1 1 d . . . . .
C2 C 0.7591(5) 1.2703(5) 0.9218(2) 0.0404(13) Uani 1 1 d . . . . .
C3 C 0.6496(5) 1.3050(5) 0.9186(2) 0.0418(14) Uani 1 1 d . . . . .
H3 H 0.628334 1.385165 0.935283 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5717(5) 1.2237(5) 0.8915(3) 0.0438(14) Uani 1 1 d . . . . .
H4 H 0.497758 1.251547 0.887535 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5983(4) 1.1010(5) 0.8694(3) 0.0416(14) Uani 1 1 d . . . . .
C6 C 0.7097(5) 1.0683(5) 0.8718(3) 0.0492(15) Uani 1 1 d . . . . .
H6 H 0.731159 0.987274 0.856128 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7880(5) 1.1523(5) 0.8967(3) 0.0502(16) Uani 1 1 d . . . . .
H7 H 0.862870 1.129475 0.896843 0.060 Uiso 1 1 calc R U . . .
C10B C 0.6631(16) 0.8571(17) 0.7490(8) 0.053(4) Uani 0.5 1 d . . P A 1
H10A H 0.616343 0.834911 0.713524 0.079 Uiso 0.5 1 calc R U P A 1
H10B H 0.735943 0.819925 0.746190 0.079 Uiso 0.5 1 calc R U P A 1
H10C H 0.668745 0.952302 0.752629 0.079 Uiso 0.5 1 calc R U P A 1
C11B C 0.690(3) 0.590(4) 0.826(2) 0.055(12) Uani 0.5 1 d . . P A 1
H11A H 0.694007 0.604929 0.868347 0.083 Uiso 0.5 1 calc R U P A 1
H11B H 0.758791 0.616807 0.810628 0.083 Uiso 0.5 1 calc R U P A 1
H11C H 0.677841 0.496553 0.817863 0.083 Uiso 0.5 1 calc R U P A 1
C13B C 0.398(5) 0.720(5) 0.694(2) 0.061(11) Uani 0.5 1 d . . P A 1
H13A H 0.470466 0.738897 0.681116 0.091 Uiso 0.5 1 calc R U P A 1
H13B H 0.347265 0.789500 0.680570 0.091 Uiso 0.5 1 calc R U P A 1
H13C H 0.371938 0.636309 0.677183 0.091 Uiso 0.5 1 calc R U P A 1
C12B C 0.344(4) 0.612(5) 0.888(2) 0.084(14) Uani 0.5 1 d . . P A 1
H12A H 0.286527 0.664346 0.867802 0.126 Uiso 0.5 1 calc R U P A 1
H12B H 0.344993 0.627398 0.930857 0.126 Uiso 0.5 1 calc R U P A 1
H12C H 0.330846 0.519150 0.880231 0.126 Uiso 0.5 1 calc R U P A 1
C9B C 0.3012(17) 0.9069(19) 0.7820(9) 0.047(4) Uani 0.5 1 d . . P A 1
H9BA H 0.263616 0.861703 0.812275 0.071 Uiso 0.5 1 calc R U P A 1
H9BB H 0.258082 0.899287 0.744062 0.071 Uiso 0.5 1 calc R U P A 1
H9BC H 0.310094 0.999369 0.792429 0.071 Uiso 0.5 1 calc R U P A 1
C8B C 0.5489(13) 0.7856(19) 0.9400(8) 0.053(4) Uani 0.5 1 d . . P A 1
H8BA H 0.607866 0.721318 0.939554 0.079 Uiso 0.5 1 calc R U P A 1
H8BB H 0.503890 0.765633 0.972355 0.079 Uiso 0.5 1 calc R U P A 1
H8BC H 0.580145 0.873223 0.945595 0.079 Uiso 0.5 1 calc R U P A 1
C14 C 0.4810(4) 0.3799(5) 0.7449(3) 0.0411(14) Uani 1 1 d . . . . .
C15 C 0.5452(5) 0.4130(6) 0.6996(3) 0.0514(16) Uani 1 1 d . . . . .
H15 H 0.582394 0.494423 0.700945 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5555(5) 0.3303(5) 0.6532(3) 0.0480(15) Uani 1 1 d . . . . .
H16 H 0.598318 0.355697 0.622397 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5036(5) 0.2089(5) 0.6510(2) 0.0404(13) Uani 1 1 d . . . . .
C18 C 0.4492(5) 0.1708(5) 0.6983(2) 0.0433(14) Uani 1 1 d . . . . .
H18 H 0.417866 0.086048 0.698438 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4389(4) 0.2521(5) 0.7454(3) 0.0396(13) Uani 1 1 d . . . . .
H19 H 0.403418 0.222043 0.778294 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5031(5) 0.1288(6) 0.5969(3) 0.0476(15) Uani 1 1 d . . . . .
C21A C 0.3512(7) -0.3408(7) 0.5401(3) 0.043(2) Uani 0.769(10) 1 d . . P B 1
H21A H 0.422713 -0.355319 0.528741 0.051 Uiso 0.769(10) 1 calc R U P B 1
C22A C 0.3353(11) -0.5752(8) 0.5509(5) 0.085(4) Uani 0.769(10) 1 d . . P B 1
H22A H 0.298006 -0.626494 0.518991 0.128 Uiso 0.769(10) 1 calc R U P B 1
H22B H 0.324512 -0.616449 0.588655 0.128 Uiso 0.769(10) 1 calc R U P B 1
H22C H 0.413475 -0.571186 0.545517 0.128 Uiso 0.769(10) 1 calc R U P B 1
C23A C 0.1814(8) -0.4228(12) 0.5694(5) 0.087(4) Uani 0.769(10) 1 d . . P B 1
H23A H 0.181541 -0.448827 0.610747 0.131 Uiso 0.769(10) 1 calc R U P B 1
H23B H 0.129159 -0.476833 0.545444 0.131 Uiso 0.769(10) 1 calc R U P B 1
H23C H 0.160329 -0.330719 0.565314 0.131 Uiso 0.769(10) 1 calc R U P B 1
N3B N 0.6150(7) 0.8027(8) 0.8015(4) 0.036(2) Uani 0.5 1 d . . P A 1
N6B N 0.6059(8) 0.6606(8) 0.7989(5) 0.039(2) Uani 0.5 1 d . . P A 1
N4B N 0.4819(8) 0.7806(8) 0.8847(4) 0.039(2) Uani 0.5 1 d . . P A 1
N7B N 0.4459(8) 0.6478(8) 0.8691(4) 0.038(2) Uani 0.5 1 d . . P A 1
N5B N 0.4087(7) 0.8477(8) 0.7777(4) 0.039(2) Uani 0.5 1 d . . P A 1
N8B N 0.4048(8) 0.7121(8) 0.7583(4) 0.038(2) Uani 0.5 1 d . . P A 1
N4A N 0.5915(8) 0.7728(8) 0.8677(4) 0.043(2) Uani 0.5 1 d . . P A 2
N7A N 0.5879(8) 0.6414(8) 0.8436(5) 0.038(2) Uani 0.5 1 d . . P A 2
N5A N 0.3855(8) 0.8187(9) 0.8385(5) 0.050(3) Uani 0.5 1 d . . P A 2
N8A N 0.3780(9) 0.6752(9) 0.8329(5) 0.050(3) Uani 0.5 1 d . . P A 2
N3A N 0.5228(8) 0.8423(8) 0.7607(4) 0.044(2) Uani 0.5 1 d . . P A 2
N6A N 0.4900(9) 0.7109(9) 0.7439(4) 0.044(2) Uani 0.5 1 d . . P A 2
C10A C 0.6185(15) 0.8875(18) 0.7319(10) 0.060(5) Uani 0.5 1 d . . P A 2
H10D H 0.637816 0.976025 0.745379 0.090 Uiso 0.5 1 calc R U P A 2
H10E H 0.601504 0.887945 0.689230 0.090 Uiso 0.5 1 calc R U P A 2
H10F H 0.680082 0.828577 0.741989 0.090 Uiso 0.5 1 calc R U P A 2
C9A C 0.289(2) 0.883(3) 0.8132(12) 0.096(10) Uani 0.5 1 d . . P A 2
H9AA H 0.295998 0.977673 0.819092 0.144 Uiso 0.5 1 calc R U P A 2
H9AB H 0.225143 0.851570 0.832344 0.144 Uiso 0.5 1 calc R U P A 2
H9AC H 0.278652 0.864111 0.771056 0.144 Uiso 0.5 1 calc R U P A 2
C8A C 0.6081(14) 0.7737(18) 0.9320(8) 0.056(5) Uani 0.5 1 d . . P A 2
H8AA H 0.615123 0.864087 0.946003 0.084 Uiso 0.5 1 calc R U P A 2
H8AB H 0.674660 0.725243 0.944610 0.084 Uiso 0.5 1 calc R U P A 2
H8AC H 0.545467 0.732445 0.948481 0.084 Uiso 0.5 1 calc R U P A 2
C12A C 0.332(3) 0.619(4) 0.8856(13) 0.036(6) Uani 0.5 1 d . . P A 2
H12D H 0.310655 0.527909 0.877879 0.054 Uiso 0.5 1 calc R U P A 2
H12E H 0.267080 0.669413 0.894387 0.054 Uiso 0.5 1 calc R U P A 2
H12F H 0.386303 0.622968 0.919307 0.054 Uiso 0.5 1 calc R U P A 2
C11A C 0.701(3) 0.596(3) 0.834(2) 0.042(9) Uani 0.5 1 d . . P A 2
H11D H 0.700572 0.500635 0.827891 0.063 Uiso 0.5 1 calc R U P A 2
H11E H 0.751068 0.617657 0.867903 0.063 Uiso 0.5 1 calc R U P A 2
H11F H 0.725503 0.638355 0.798659 0.063 Uiso 0.5 1 calc R U P A 2
C13A C 0.410(4) 0.694(4) 0.6911(18) 0.047(8) Uani 0.5 1 d . . P A 2
H13D H 0.408008 0.601831 0.679142 0.071 Uiso 0.5 1 calc R U P A 2
H13E H 0.432079 0.747841 0.658761 0.071 Uiso 0.5 1 calc R U P A 2
H13F H 0.337029 0.720594 0.700984 0.071 Uiso 0.5 1 calc R U P A 2
C21B C 0.252(2) -0.309(3) 0.5575(13) 0.067(11) Uani 0.231(10) 1 d . . P B 2
H21B H 0.182095 -0.289762 0.570489 0.080 Uiso 0.231(10) 1 calc R U P B 2
C22B C 0.396(3) -0.449(3) 0.5248(18) 0.089(12) Uani 0.231(10) 1 d . . P B 2
H22D H 0.407699 -0.369482 0.502265 0.134 Uiso 0.231(10) 1 calc R U P B 2
H22E H 0.396128 -0.525055 0.498721 0.134 Uiso 0.231(10) 1 calc R U P B 2
H22F H 0.453894 -0.458006 0.556507 0.134 Uiso 0.231(10) 1 calc R U P B 2
C23B C 0.208(3) -0.538(3) 0.5360(15) 0.083(13) Uani 0.231(10) 1 d . . P B 2
H23D H 0.135757 -0.499790 0.537279 0.125 Uiso 0.231(10) 1 calc R U P B 2
H23E H 0.217547 -0.609518 0.564708 0.125 Uiso 0.231(10) 1 calc R U P B 2
H23F H 0.216519 -0.572657 0.496555 0.125 Uiso 0.231(10) 1 calc R U P B 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
Co1 Co1 2.8041(16) 3_656 ?
Co1 O1 2.013(4) 4_575 ?
Co1 O2 2.054(4) 2_636 ?
Co1 O3 2.002(4) . ?
Co1 O4 2.027(4) 3_656 ?
Co1 O5 2.041(4) . ?
P1 N1 1.533(4) . ?
P1 N3B 1.674(9) . ?
P1 N4B 1.653(9) . ?
P1 N5B 1.669(8) . ?
P1 N4A 1.659(9) . ?
P1 N5A 1.665(10) . ?
P1 N3A 1.633(10) . ?
P2 N2 1.534(4) . ?
P2 N6B 1.669(10) . ?
P2 N7B 1.688(10) . ?
P2 N8B 1.643(9) . ?
P2 N7A 1.643(9) . ?
P2 N8A 1.624(11) . ?
P2 N6A 1.678(10) . ?
O1 C1 1.261(7) . ?
O2 C1 1.265(7) . ?
O3 C20 1.268(7) . ?
O4 C20 1.258(7) . ?
O5 C21A 1.278(8) . ?
O5 C21B 1.24(3) . ?
N1 C5 1.372(6) . ?
N2 C14 1.384(7) . ?
N9 C21A 1.302(8) . ?
N9 C22A 1.487(10) . ?
N9 C23A 1.449(11) . ?
N9 C21B 1.44(4) . ?
N9 C22B 1.47(3) . ?
N9 C23B 1.43(3) . ?
C1 C2 1.492(7) . ?
C2 C3 1.389(8) . ?
C2 C7 1.395(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C5 C6 1.406(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9500 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C10B N3B 1.49(2) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11B N6B 1.37(4) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C13B N8B 1.47(5) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12B N7B 1.41(5) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9B N5B 1.47(2) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8B N4B 1.45(2) . ?
C14 C15 1.394(8) . ?
C14 C19 1.407(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(8) . ?
C17 C18 1.373(8) . ?
C17 C20 1.483(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(7) . ?
C19 H19 0.9500 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
N3B N6B 1.460(11) . ?
N4B N7B 1.464(11) . ?
N5B N8B 1.457(11) . ?
N4A N7A 1.453(11) . ?
N4A C8A 1.47(2) . ?
N7A C11A 1.50(4) . ?
N5A N8A 1.477(12) . ?
N5A C9A 1.44(3) . ?
N8A C12A 1.49(3) . ?
N3A N6A 1.447(11) . ?
N3A C10A 1.47(2) . ?
N6A C13A 1.50(4) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C21B H21B 0.9500 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co1 85.54(13) 4_575 3_656 ?
O1 Co1 O2 164.15(18) 4_575 2_636 ?
O1 Co1 O4 88.11(18) 4_575 3_656 ?
O1 Co1 O5 102.11(17) 4_575 . ?
O2 Co1 Co1 78.83(13) 2_636 3_656 ?
O3 Co1 Co1 84.62(13) . 3_656 ?
O3 Co1 O1 94.40(17) . 4_575 ?
O3 Co1 O2 86.78(17) . 2_636 ?
O3 Co1 O4 163.48(19) . 3_656 ?
O3 Co1 O5 102.64(19) . . ?
O4 Co1 Co1 79.28(14) 3_656 3_656 ?
O4 Co1 O2 86.45(18) 3_656 2_636 ?
O4 Co1 O5 92.76(19) 3_656 . ?
O5 Co1 Co1 168.87(14) . 3_656 ?
O5 Co1 O2 93.03(17) . 2_636 ?
N1 P1 N3B 120.4(3) . . ?
N1 P1 N4B 113.3(4) . . ?
N1 P1 N5B 111.5(3) . . ?
N1 P1 N4A 118.2(3) . . ?
N1 P1 N5A 110.0(4) . . ?
N1 P1 N3A 116.0(4) . . ?
N4B P1 N3B 103.8(4) . . ?
N4B P1 N5B 104.4(5) . . ?
N5B P1 N3B 101.7(4) . . ?
N4A P1 N5A 103.4(5) . . ?
N3A P1 N4A 105.3(5) . . ?
N3A P1 N5A 102.0(5) . . ?
N2 P2 N6B 116.7(4) . . ?
N2 P2 N7B 109.3(4) . . ?
N2 P2 N8B 116.9(4) . . ?
N2 P2 N7A 114.3(3) . . ?
N2 P2 N8A 110.9(4) . . ?
N2 P2 N6A 120.2(4) . . ?
N6B P2 N7B 103.8(5) . . ?
N8B P2 N6B 104.7(5) . . ?
N8B P2 N7B 103.9(5) . . ?
N7A P2 N6A 102.2(5) . . ?
N8A P2 N7A 105.2(5) . . ?
N8A P2 N6A 102.3(6) . . ?
C1 O1 Co1 121.7(4) . 4_676 ?
C1 O2 Co1 127.7(4) . 2_666 ?
C20 O3 Co1 122.4(4) . . ?
C20 O4 Co1 128.1(4) . 3_656 ?
C21A O5 Co1 116.3(5) . . ?
C21B O5 Co1 175.9(13) . . ?
C5 N1 P1 133.7(4) . . ?
C14 N2 P2 132.6(4) . . ?
C21A N9 C22A 120.3(7) . . ?
C21A N9 C23A 121.1(7) . . ?
C23A N9 C22A 117.9(7) . . ?
C21B N9 C22B 114.1(18) . . ?
C21B N9 C23B 117(2) . . ?
C23B N9 C22B 120(2) . . ?
O1 C1 O2 126.0(5) . . ?
O1 C1 C2 116.9(6) . . ?
O2 C1 C2 117.1(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 C7 118.6(5) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(5) . . ?
C5 C4 H4 119.0 . . ?
N1 C5 C4 118.9(5) . . ?
N1 C5 C6 124.0(5) . . ?
C4 C5 C6 117.1(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.1(6) . . ?
C6 C7 H7 119.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
N3B C10B H10A 109.5 . . ?
N3B C10B H10B 109.5 . . ?
N3B C10B H10C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
N6B C11B H11A 109.5 . . ?
N6B C11B H11B 109.5 . . ?
N6B C11B H11C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
N8B C13B H13A 109.5 . . ?
N8B C13B H13B 109.5 . . ?
N8B C13B H13C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N7B C12B H12A 109.5 . . ?
N7B C12B H12B 109.5 . . ?
N7B C12B H12C 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N5B C9B H9BA 109.5 . . ?
N5B C9B H9BB 109.5 . . ?
N5B C9B H9BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N4B C8B H8BA 109.5 . . ?
N4B C8B H8BB 109.5 . . ?
N4B C8B H8BC 109.5 . . ?
N2 C14 C15 124.8(5) . . ?
N2 C14 C19 117.6(5) . . ?
C15 C14 C19 117.6(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C20 119.5(6) . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C20 122.0(5) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(5) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.9(6) . . ?
C18 C19 H19 120.1 . . ?
O3 C20 C17 116.9(6) . . ?
O4 C20 O3 125.3(6) . . ?
O4 C20 C17 117.9(5) . . ?
O5 C21A N9 121.5(7) . . ?
O5 C21A H21A 119.3 . . ?
N9 C21A H21A 119.3 . . ?
N9 C22A H22A 109.5 . . ?
N9 C22A H22B 109.5 . . ?
N9 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N9 C23A H23A 109.5 . . ?
N9 C23A H23B 109.5 . . ?
N9 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C10B N3B P1 120.8(8) . . ?
N6B N3B P1 113.9(7) . . ?
N6B N3B C10B 112.1(10) . . ?
C11B N6B P2 120.4(18) . . ?
C11B N6B N3B 117.2(19) . . ?
N3B N6B P2 112.5(7) . . ?
C8B N4B P1 120.3(10) . . ?
C8B N4B N7B 112.5(11) . . ?
N7B N4B P1 116.3(6) . . ?
C12B N7B P2 120(2) . . ?
C12B N7B N4B 115(2) . . ?
N4B N7B P2 110.8(7) . . ?
C9B N5B P1 120.1(10) . . ?
N8B N5B P1 112.8(7) . . ?
N8B N5B C9B 114.0(10) . . ?
C13B N8B P2 127(2) . . ?
N5B N8B P2 115.4(7) . . ?
N5B N8B C13B 105(2) . . ?
N7A N4A P1 113.3(6) . . ?
N7A N4A C8A 112.5(10) . . ?
C8A N4A P1 123.3(9) . . ?
N4A N7A P2 114.2(7) . . ?
N4A N7A C11A 110.3(16) . . ?
C11A N7A P2 125.3(18) . . ?
N8A N5A P1 113.2(7) . . ?
C9A N5A P1 121.7(12) . . ?
C9A N5A N8A 112.2(13) . . ?
N5A N8A P2 114.1(8) . . ?
N5A N8A C12A 109.8(17) . . ?
C12A N8A P2 124.0(16) . . ?
N6A N3A P1 113.9(7) . . ?
N6A N3A C10A 113.0(11) . . ?
C10A N3A P1 120.7(10) . . ?
N3A N6A P2 114.5(7) . . ?
N3A N6A C13A 118.1(19) . . ?
C13A N6A P2 117(2) . . ?
N3A C10A H10D 109.5 . . ?
N3A C10A H10E 109.5 . . ?
N3A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N5A C9A H9AA 109.5 . . ?
N5A C9A H9AB 109.5 . . ?
N5A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N4A C8A H8AA 109.5 . . ?
N4A C8A H8AB 109.5 . . ?
N4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N8A C12A H12D 109.5 . . ?
N8A C12A H12E 109.5 . . ?
N8A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N7A C11A H11D 109.5 . . ?
N7A C11A H11E 109.5 . . ?
N7A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N6A C13A H13D 109.5 . . ?
N6A C13A H13E 109.5 . . ?
N6A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
O5 C21B N9 114(2) . . ?
O5 C21B H21B 122.9 . . ?
N9 C21B H21B 122.9 . . ?
N9 C22B H22D 109.5 . . ?
N9 C22B H22E 109.5 . . ?
N9 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N9 C23B H23D 109.5 . . ?
N9 C23B H23E 109.5 . . ?
N9 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 0.8(8) 4_676 . . . ?
Co1 O1 C1 C2 -178.9(4) 4_676 . . . ?
Co1 O2 C1 O1 -4.9(9) 2_666 . . . ?
Co1 O2 C1 C2 174.8(4) 2_666 . . . ?
Co1 O3 C20 O4 -5.5(8) . . . . ?
Co1 O3 C20 C17 174.0(3) . . . . ?
Co1 O4 C20 O3 -0.1(9) 3_656 . . . ?
Co1 O4 C20 C17 -179.5(4) 3_656 . . . ?
Co1 O5 C21A N9 -174.2(5) . . . . ?
P1 N1 C5 C4 -166.0(5) . . . . ?
P1 N1 C5 C6 15.1(10) . . . . ?
P1 N3B N6B P2 21.2(10) . . . . ?
P1 N3B N6B C11B -125(2) . . . . ?
P1 N4B N7B P2 17.3(10) . . . . ?
P1 N4B N7B C12B -124(2) . . . . ?
P1 N5B N8B P2 14.2(11) . . . . ?
P1 N5B N8B C13B -131(3) . . . . ?
P1 N4A N7A P2 -20.7(11) . . . . ?
P1 N4A N7A C11A 126.5(19) . . . . ?
P1 N5A N8A P2 -17.5(12) . . . . ?
P1 N5A N8A C12A 126.9(16) . . . . ?
P1 N3A N6A P2 -15.5(11) . . . . ?
P1 N3A N6A C13A 128(2) . . . . ?
P2 N2 C14 C15 7.2(9) . . . . ?
P2 N2 C14 C19 -173.3(4) . . . . ?
O1 C1 C2 C3 5.5(8) . . . . ?
O1 C1 C2 C7 -173.3(5) . . . . ?
O2 C1 C2 C3 -174.2(5) . . . . ?
O2 C1 C2 C7 7.0(8) . . . . ?
N1 P1 N3B C10B -53.7(11) . . . . ?
N1 P1 N3B N6B 168.4(6) . . . . ?
N1 P1 N4B C8B -54.3(11) . . . . ?
N1 P1 N4B N7B 164.2(6) . . . . ?
N1 P1 N5B C9B -44.6(11) . . . . ?
N1 P1 N5B N8B 176.4(7) . . . . ?
N1 P1 N4A N7A -172.9(7) . . . . ?
N1 P1 N4A C8A 45.8(12) . . . . ?
N1 P1 N5A N8A -170.4(8) . . . . ?
N1 P1 N5A C9A 51.2(17) . . . . ?
N1 P1 N3A N6A -165.5(7) . . . . ?
N1 P1 N3A C10A 54.8(10) . . . . ?
N1 C5 C6 C7 -178.9(6) . . . . ?
N2 P2 N6B C11B -43(2) . . . . ?
N2 P2 N6B N3B 171.8(6) . . . . ?
N2 P2 N7B C12B -51(2) . . . . ?
N2 P2 N7B N4B 170.5(6) . . . . ?
N2 P2 N8B C13B -58(3) . . . . ?
N2 P2 N8B N5B 167.0(7) . . . . ?
N2 P2 N7A N4A -163.0(7) . . . . ?
N2 P2 N7A C11A 55.5(19) . . . . ?
N2 P2 N8A N5A -172.9(7) . . . . ?
N2 P2 N8A C12A 48.4(19) . . . . ?
N2 P2 N6A N3A -172.7(7) . . . . ?
N2 P2 N6A C13A 43(2) . . . . ?
N2 C14 C15 C16 -172.4(6) . . . . ?
N2 C14 C19 C18 171.8(5) . . . . ?
C1 C2 C3 C4 -178.5(5) . . . . ?
C1 C2 C7 C6 175.6(6) . . . . ?
C2 C3 C4 C5 3.9(9) . . . . ?
C3 C2 C7 C6 -3.2(9) . . . . ?
C3 C4 C5 N1 175.9(6) . . . . ?
C3 C4 C5 C6 -5.1(9) . . . . ?
C4 C5 C6 C7 2.1(9) . . . . ?
C5 C6 C7 C2 1.9(10) . . . . ?
C7 C2 C3 C4 0.3(9) . . . . ?
C10B N3B N6B P2 -120.4(10) . . . . ?
C10B N3B N6B C11B 94(3) . . . . ?
C9B N5B N8B P2 -127.3(10) . . . . ?
C9B N5B N8B C13B 88(3) . . . . ?
C8B N4B N7B P2 -127.2(10) . . . . ?
C8B N4B N7B C12B 92(2) . . . . ?
C14 C15 C16 C17 -1.4(10) . . . . ?
C15 C14 C19 C18 -8.7(8) . . . . ?
C15 C16 C17 C18 -4.9(9) . . . . ?
C15 C16 C17 C20 171.6(6) . . . . ?
C16 C17 C18 C19 4.3(8) . . . . ?
C16 C17 C20 O3 -169.1(5) . . . . ?
C16 C17 C20 O4 10.4(8) . . . . ?
C17 C18 C19 C14 2.5(8) . . . . ?
C18 C17 C20 O3 7.2(8) . . . . ?
C18 C17 C20 O4 -173.3(5) . . . . ?
C19 C14 C15 C16 8.1(9) . . . . ?
C20 C17 C18 C19 -172.1(5) . . . . ?
C22A N9 C21A O5 -172.1(7) . . . . ?
C23A N9 C21A O5 -2.2(11) . . . . ?
N3B P1 N1 C5 -35.8(8) . . . . ?
N3B P1 N4B C8B 78.1(10) . . . . ?
N3B P1 N4B N7B -63.5(8) . . . . ?
N3B P1 N5B C9B -174.2(10) . . . . ?
N3B P1 N5B N8B 46.9(8) . . . . ?
N6B P2 N2 C14 -53.2(7) . . . . ?
N6B P2 N7B C12B -176(2) . . . . ?
N6B P2 N7B N4B 45.3(8) . . . . ?
N6B P2 N8B C13B 73(3) . . . . ?
N6B P2 N8B N5B -62.1(9) . . . . ?
N4B P1 N1 C5 87.9(7) . . . . ?
N4B P1 N3B C10B 178.1(10) . . . . ?
N4B P1 N3B N6B 40.2(8) . . . . ?
N4B P1 N5B C9B 78.1(10) . . . . ?
N4B P1 N5B N8B -60.9(8) . . . . ?
N7B P2 N2 C14 -170.6(6) . . . . ?
N7B P2 N6B C11B 77(2) . . . . ?
N7B P2 N6B N3B -67.8(8) . . . . ?
N7B P2 N8B C13B -178(3) . . . . ?
N7B P2 N8B N5B 46.5(9) . . . . ?
N5B P1 N1 C5 -154.7(7) . . . . ?
N5B P1 N3B C10B 70.0(11) . . . . ?
N5B P1 N3B N6B -68.0(8) . . . . ?
N5B P1 N4B C8B -175.7(10) . . . . ?
N5B P1 N4B N7B 42.7(8) . . . . ?
N8B P2 N2 C14 71.8(7) . . . . ?
N8B P2 N6B C11B -174(2) . . . . ?
N8B P2 N6B N3B 40.9(9) . . . . ?
N8B P2 N7B C12B 75(2) . . . . ?
N8B P2 N7B N4B -64.0(8) . . . . ?
N4A P1 N1 C5 30.6(9) . . . . ?
N4A P1 N5A N8A -43.2(9) . . . . ?
N4A P1 N5A C9A 178.4(16) . . . . ?
N4A P1 N3A N6A 61.7(8) . . . . ?
N4A P1 N3A C10A -77.9(10) . . . . ?
N7A P2 N2 C14 -95.5(7) . . . . ?
N7A P2 N8A N5A 63.0(10) . . . . ?
N7A P2 N8A C12A -75.7(19) . . . . ?
N7A P2 N6A N3A -44.8(9) . . . . ?
N7A P2 N6A C13A 171(2) . . . . ?
N5A P1 N1 C5 149.0(7) . . . . ?
N5A P1 N4A N7A 65.2(9) . . . . ?
N5A P1 N4A C8A -76.1(12) . . . . ?
N5A P1 N3A N6A -46.0(8) . . . . ?
N5A P1 N3A C10A 174.4(10) . . . . ?
N8A P2 N2 C14 145.7(7) . . . . ?
N8A P2 N7A N4A -41.1(9) . . . . ?
N8A P2 N7A C11A 177.3(18) . . . . ?
N8A P2 N6A N3A 64.0(9) . . . . ?
N8A P2 N6A C13A -80(2) . . . . ?
N3A P1 N1 C5 -95.9(7) . . . . ?
N3A P1 N4A N7A -41.4(9) . . . . ?
N3A P1 N4A C8A 177.3(11) . . . . ?
N3A P1 N5A N8A 65.9(9) . . . . ?
N3A P1 N5A C9A -72.5(17) . . . . ?
N6A P2 N2 C14 26.7(8) . . . . ?
N6A P2 N7A N4A 65.4(9) . . . . ?
N6A P2 N7A C11A -76.1(19) . . . . ?
N6A P2 N8A N5A -43.5(9) . . . . ?
N6A P2 N8A C12A 177.8(18) . . . . ?
C10A N3A N6A P2 127.2(10) . . . . ?
C10A N3A N6A C13A -89(3) . . . . ?
C9A N5A N8A P2 124.9(15) . . . . ?
C9A N5A N8A C12A -91(2) . . . . ?
C8A N4A N7A P2 124.9(10) . . . . ?
C8A N4A N7A C11A -88(2) . . . . ?
C22B N9 C21B O5 -5(3) . . . . ?
C23B N9 C21B O5 -152(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT042_mo_2022_08_30_jdm_sc_ms_108_0m_a 
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: In this instance, the calculated moiety is not considering this
compound to formally exist as a dimeric bimetallic polymer split at a 
symmetry element. The reported Z' is 0.5 rather than the calculated Z'= 1
because of this.
;
# start Validation Reply Form
_vrf_RINTA01_mo_2022_08_30_jdm_sc_ms_108_0m_a 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: This crystal chosen was a thin sliver cut from a radially grown
sea-urchin morphology cluster, and in general diffraction was poor despite
the presence of cobalt.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_2023_01_05_jdm_sc_ms275_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2294196'
loop_
_audit_author_name
_audit_author_address
'George T.'
;Saint Marys University
Canada
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Tanner.George@smu.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H66 Co2 N18 O10 P4, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H80 Co2 N20 O12 P4'
_chemical_formula_weight         1419.10
_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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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                   17.5968(15)
_cell_length_b                   10.1687(10)
_cell_length_c                   18.3843(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.140(3)
_cell_angle_gamma                90
_cell_volume                     3287.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.9367.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            110611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      150.00
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6922
_reflns_number_total             8525
_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 V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.106
_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)+(0.0593P)²+5.0380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1427
_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, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H22E(0.5) H22F(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5) H25D(0.5) H25E(0.5) H25F(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) H21D(0.5) H21E(0.5) H21F(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 H24D(0.5) H24E(0.5) H24F(0.5) H23A(0.5) H23B(0.5) H23C(0.5) H23D(0.5)
 H23E(0.5) H23F(0.5) N5A(0.5) N6A(0.5) N7A(0.5) N8A(0.5) N9A(0.5) N10A(0.5)
 N5B(0.5) N6B(0.5) N7B(0.5) N8B(0.5) N9B(0.5) N10B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C6(H6), C7(H7), C3(H3), C10(H10), C13(H13), C4(H4),
 C9(H9), C18(H18)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C26(H26D,H26E,H26F), C22(H22A,H22B,H22C), C22(H22D,H22E,
 H22F), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C25(H25D,H25E,H25F), C16(H16A,
 H16B,H16C), C21(H21A,H21B,H21C), C21(H21D,H21E,H21F), C24(H24A,H24B,H24C),
 C24(H24D,H24E,H24F), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_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
Co1 Co 0.04454(2) 0.41911(3) 0.45898(2) 0.02068(10) Uani 1 1 d . . . . .
P002 P 0.43776(4) 1.34101(7) 0.64478(4) 0.02733(16) Uani 1 1 d . . . . .
P003 P 0.39857(4) 1.07403(7) 0.62004(4) 0.02708(16) Uani 1 1 d . . . . .
O1 O 0.12633(13) 0.5368(2) 0.49769(12) 0.0373(5) Uani 1 1 d . . . . .
O2 O 0.05411(12) 0.6778(2) 0.55829(12) 0.0362(5) Uani 1 1 d . . . . .
O3 O 0.51529(12) 1.95672(19) 0.87665(10) 0.0315(4) Uani 1 1 d . . . . .
O4 O 0.44715(14) 1.8201(2) 0.94361(11) 0.0380(5) Uani 1 1 d . . . . .
O5 O 0.11033(11) 0.27749(19) 0.41244(10) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.38386(15) 0.9281(2) 0.60539(15) 0.0349(6) Uani 1 1 d . . . . .
N2 N 0.46317(16) 1.4843(2) 0.65200(13) 0.0346(6) Uani 1 1 d . . . . .
N3 N 0.13584(15) 0.0621(2) 0.39587(13) 0.0317(5) Uani 1 1 d . . . . .
C11 C 0.46795(17) 1.7608(3) 0.82253(14) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.11758(16) 0.6361(3) 0.53737(14) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.18632(16) 0.7096(3) 0.56075(14) 0.0273(5) Uani 1 1 d . . . . .
C5 C 0.31764(16) 0.8574(3) 0.59509(15) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.50131(17) 1.7864(3) 0.75698(14) 0.0296(6) Uani 1 1 d . . . . .
H12 H 0.526300 1.868010 0.749979 0.036 Uiso 1 1 calc R U . . .
C14 C 0.47689(16) 1.8531(3) 0.88534(14) 0.0275(5) Uani 1 1 d . . . . .
C15 C 0.09971(16) 0.1596(3) 0.42625(15) 0.0288(5) Uani 1 1 d . . . . .
H15 H 0.063058 0.138528 0.461059 0.035 Uiso 1 1 calc R U . . .
C8 C 0.46206(18) 1.5737(3) 0.70925(15) 0.0315(6) Uani 1 1 d . . . . .
C6 C 0.24514(18) 0.9047(3) 0.61082(17) 0.0340(6) Uani 1 1 d . . . . .
H6 H 0.240292 0.988121 0.633492 0.041 Uiso 1 1 calc R U . . .
C7 C 0.18107(17) 0.8320(3) 0.59383(16) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.132517 0.865846 0.604870 0.039 Uiso 1 1 calc R U . . .
C3 C 0.25796(18) 0.6594(3) 0.54871(17) 0.0351(6) Uani 1 1 d . . . . .
H3 H 0.262543 0.574811 0.527348 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4288(2) 1.6436(3) 0.82994(16) 0.0407(8) Uani 1 1 d . . . . .
H10 H 0.403614 1.626599 0.873756 0.049 Uiso 1 1 calc R U . . .
C13 C 0.49857(19) 1.6941(3) 0.70151(14) 0.0321(6) Uani 1 1 d . . . . .
H13 H 0.522173 1.713416 0.657116 0.039 Uiso 1 1 calc R U . . .
C4 C 0.32244(17) 0.7298(3) 0.56715(19) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.370949 0.691300 0.560859 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4258(2) 1.5508(3) 0.77470(17) 0.0443(9) Uani 1 1 d . . . . .
H9 H 0.398830 1.470910 0.781239 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4875(2) 1.3222(3) 0.50746(16) 0.0445(8) Uani 1 1 d . . . . .
H26A H 0.435289 1.339067 0.489522 0.067 Uiso 0.5 1 calc R U P A 1
H26B H 0.511846 1.259939 0.474944 0.067 Uiso 0.5 1 calc R U P A 1
H26C H 0.516170 1.404845 0.508809 0.067 Uiso 0.5 1 calc R U P A 1
H26D H 0.524299 1.385758 0.527948 0.067 Uiso 0.5 1 calc R U P B 2
H26E H 0.463576 1.358113 0.462768 0.067 Uiso 0.5 1 calc R U P B 2
H26F H 0.513760 1.240023 0.496296 0.067 Uiso 0.5 1 calc R U P B 2
C22 C 0.3543(2) 1.0813(3) 0.75996(17) 0.0418(8) Uani 1 1 d . . . . .
H22A H 0.311722 1.143305 0.755625 0.063 Uiso 0.5 1 calc R U P C 1
H22B H 0.377643 1.086485 0.809109 0.063 Uiso 0.5 1 calc R U P C 1
H22C H 0.335602 0.991777 0.750894 0.063 Uiso 0.5 1 calc R U P C 1
H22D H 0.344381 0.986980 0.754101 0.063 Uiso 0.5 1 calc R U P D 2
H22E H 0.314224 1.121003 0.788380 0.063 Uiso 0.5 1 calc R U P D 2
H22F H 0.403660 1.094100 0.785409 0.063 Uiso 0.5 1 calc R U P D 2
C17 C 0.1925(2) 0.0868(4) 0.3421(2) 0.0493(9) Uani 1 1 d . . . . .
H17A H 0.173811 0.054546 0.294488 0.074 Uiso 1 1 calc R U . . .
H17B H 0.239793 0.041042 0.356334 0.074 Uiso 1 1 calc R U . . .
H17C H 0.202251 0.181518 0.339154 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2853(2) 1.3699(4) 0.6612(3) 0.0652(12) Uani 1 1 d . . . . .
H25A H 0.284554 1.316618 0.705567 0.098 Uiso 0.5 1 calc R U P E 1
H25B H 0.235637 1.364576 0.635374 0.098 Uiso 0.5 1 calc R U P E 1
H25C H 0.296182 1.461689 0.674122 0.098 Uiso 0.5 1 calc R U P E 1
H25D H 0.297933 1.462509 0.653085 0.098 Uiso 0.5 1 calc R U P F 2
H25E H 0.248140 1.363641 0.699458 0.098 Uiso 0.5 1 calc R U P F 2
H25F H 0.263595 1.331940 0.616037 0.098 Uiso 0.5 1 calc R U P F 2
C16 C 0.1205(3) -0.0741(3) 0.4120(2) 0.0545(10) Uani 1 1 d . . . . .
H16A H 0.084962 -0.079207 0.451689 0.082 Uiso 1 1 calc R U . . .
H16B H 0.168042 -0.118510 0.426551 0.082 Uiso 1 1 calc R U . . .
H16C H 0.097922 -0.116975 0.368561 0.082 Uiso 1 1 calc R U . . .
C21 C 0.5498(2) 1.0473(4) 0.5970(3) 0.0566(11) Uani 1 1 d . . . . .
H21A H 0.571759 1.076676 0.643967 0.085 Uiso 0.5 1 calc R U P G 1
H21B H 0.586183 1.063358 0.558850 0.085 Uiso 0.5 1 calc R U P G 1
H21C H 0.538572 0.952996 0.599307 0.085 Uiso 0.5 1 calc R U P G 1
H21D H 0.534262 0.961216 0.577555 0.085 Uiso 0.5 1 calc R U P H 2
H21E H 0.599933 1.039688 0.621710 0.085 Uiso 0.5 1 calc R U P H 2
H21F H 0.552456 1.110543 0.556931 0.085 Uiso 0.5 1 calc R U P H 2
C24 C 0.5228(3) 1.2388(4) 0.7578(2) 0.0617(12) Uani 1 1 d . . . . .
H24A H 0.556951 1.180594 0.731917 0.092 Uiso 0.5 1 calc R U P I 1
H24B H 0.515920 1.204647 0.807003 0.092 Uiso 0.5 1 calc R U P I 1
H24C H 0.544869 1.327194 0.760960 0.092 Uiso 0.5 1 calc R U P I 1
H24D H 0.521723 1.331449 0.772463 0.092 Uiso 0.5 1 calc R U P J 2
H24E H 0.573053 1.201717 0.770064 0.092 Uiso 0.5 1 calc R U P J 2
H24F H 0.483994 1.190019 0.783592 0.092 Uiso 0.5 1 calc R U P J 2
C23 C 0.3067(3) 1.1762(4) 0.5112(2) 0.0628(12) Uani 1 1 d . . . . .
H23A H 0.345872 1.214537 0.481199 0.094 Uiso 0.5 1 calc R U P K 1
H23B H 0.258821 1.224094 0.502922 0.094 Uiso 0.5 1 calc R U P K 1
H23C H 0.299275 1.083577 0.498079 0.094 Uiso 0.5 1 calc R U P K 1
H23D H 0.311673 1.206777 0.461076 0.094 Uiso 0.5 1 calc R U P L 2
H23E H 0.274562 1.237553 0.537388 0.094 Uiso 0.5 1 calc R U P L 2
H23F H 0.283421 1.088645 0.510838 0.094 Uiso 0.5 1 calc R U P L 2
N5A N 0.4748(2) 1.1250(4) 0.5790(2) 0.0173(7) Uani 0.5 1 d . . P M 1
N6A N 0.4124(2) 1.1156(4) 0.7051(2) 0.0141(7) Uani 0.5 1 d . . P M 1
N7A N 0.3309(2) 1.1859(4) 0.5887(2) 0.0172(7) Uani 0.5 1 d . . P M 1
N8A N 0.4864(2) 1.2660(4) 0.5814(2) 0.0157(7) Uani 0.5 1 d . . P M 1
N9A N 0.4439(2) 1.2452(4) 0.71575(19) 0.0148(7) Uani 0.5 1 d . . P M 1
N10A N 0.3455(2) 1.3195(4) 0.6132(2) 0.0177(7) Uani 0.5 1 d . . P M 1
N5B N 0.4932(3) 1.0934(6) 0.6498(3) 0.0440(13) Uani 0.5 1 d . . P M 2
N6B N 0.3552(4) 1.1450(6) 0.6869(3) 0.0504(16) Uani 0.5 1 d . . P M 2
N7B N 0.3902(4) 1.1690(6) 0.5516(3) 0.0492(15) Uani 0.5 1 d . . P M 2
N8B N 0.5064(4) 1.2282(6) 0.6750(3) 0.0469(14) Uani 0.5 1 d . . P M 2
N9B N 0.3633(4) 1.2883(6) 0.6865(3) 0.0487(15) Uani 0.5 1 d . . P M 2
N10B N 0.4286(5) 1.2960(6) 0.5608(3) 0.058(2) Uani 0.5 1 d . . P M 2
O6 O 0.2853(2) -0.1940(3) 0.3228(2) 0.0742(9) Uani 1 1 d . . . . .
N4 N 0.26598(18) -0.4112(3) 0.34172(17) 0.0465(7) Uani 1 1 d . . . . .
C18 C 0.3061(3) -0.3009(4) 0.3464(2) 0.0560(10) Uani 1 1 d . . . . .
H18 H 0.354930 -0.305426 0.370109 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1901(3) -0.4120(6) 0.3084(3) 0.0725(13) Uani 1 1 d . . . . .
H19A H 0.152678 -0.419756 0.346323 0.109 Uiso 1 1 calc R U . . .
H19B H 0.184880 -0.486906 0.275022 0.109 Uiso 1 1 calc R U . . .
H19C H 0.181441 -0.330069 0.281323 0.109 Uiso 1 1 calc R U . . .
C20 C 0.2948(4) -0.5328(5) 0.3713(3) 0.0845(16) Uani 1 1 d . . . . .
H20A H 0.296322 -0.598785 0.332531 0.127 Uiso 1 1 calc R U . . .
H20B H 0.261416 -0.563617 0.409285 0.127 Uiso 1 1 calc R U . . .
H20C H 0.346151 -0.519055 0.392287 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.7595(7) 3_566 ?
Co1 O1 1.983(2) . ?
Co1 O2 2.011(2) 3_566 ?
Co1 O3 2.0229(19) 4_585 ?
Co1 O4 2.0548(19) 2_536 ?
Co1 O5 2.0544(19) . ?
P002 N2 1.528(2) . ?
P002 N8A 1.657(4) . ?
P002 N9A 1.629(4) . ?
P002 N10A 1.718(4) . ?
P002 N8B 1.742(7) . ?
P002 N9B 1.633(6) . ?
P002 N10B 1.612(6) . ?
P003 N1 1.529(2) . ?
P003 N5A 1.647(4) . ?
P003 N6A 1.630(4) . ?
P003 N7A 1.729(4) . ?
P003 N5B 1.745(6) . ?
P003 N6B 1.638(6) . ?
P003 N7B 1.588(6) . ?
O1 C1 1.259(4) . ?
O2 C1 1.268(4) . ?
O3 C14 1.265(3) . ?
O4 C14 1.255(3) . ?
O5 C15 1.241(3) . ?
N1 C5 1.376(4) . ?
N2 C8 1.391(3) . ?
N3 C15 1.314(4) . ?
N3 C17 1.453(4) . ?
N3 C16 1.443(4) . ?
C11 C12 1.385(4) . ?
C11 C14 1.492(3) . ?
C11 C10 1.385(4) . ?
C1 C2 1.472(4) . ?
C2 C7 1.389(4) . ?
C2 C3 1.386(4) . ?
C5 C6 1.404(4) . ?
C5 C4 1.400(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C15 H15 0.9500 . ?
C8 C13 1.393(4) . ?
C8 C9 1.403(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.373(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(4) . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26 N8A 1.475(5) . ?
C26 N10B 1.478(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C22 N6A 1.504(5) . ?
C22 N6B 1.492(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C25 N10A 1.495(5) . ?
C25 N9B 1.656(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 N5A 1.563(6) . ?
C21 N5B 1.492(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24 N9A 1.564(5) . ?
C24 N8B 1.543(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 N7A 1.475(5) . ?
C23 N7B 1.624(7) . ?
N5A N8A 1.449(5) . ?
N6A N9A 1.441(5) . ?
N7A N10A 1.451(5) . ?
N5B N8B 1.462(8) . ?
N6B N9B 1.465(8) . ?
N7B N10B 1.464(8) . ?
O6 C18 1.222(5) . ?
N4 C18 1.326(5) . ?
N4 C19 1.448(6) . ?
N4 C20 1.436(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co1 82.16(7) . 3_566 ?
O1 Co1 O2 164.35(9) . 3_566 ?
O1 Co1 O3 93.03(9) . 4_585 ?
O1 Co1 O4 87.47(10) . 2_536 ?
O1 Co1 O5 99.19(9) . . ?
O2 Co1 Co1 82.76(7) 3_566 3_566 ?
O2 Co1 O3 89.65(9) 3_566 4_585 ?
O2 Co1 O4 86.00(9) 3_566 2_536 ?
O2 Co1 O5 95.00(8) 3_566 . ?
O3 Co1 Co1 84.44(6) 4_585 3_566 ?
O3 Co1 O4 164.96(9) 4_585 2_536 ?
O3 Co1 O5 104.92(8) 4_585 . ?
O4 Co1 Co1 80.74(6) 2_536 3_566 ?
O5 Co1 Co1 170.41(6) . 3_566 ?
O5 Co1 O4 89.81(8) . 2_536 ?
N2 P002 N8A 110.03(17) . . ?
N2 P002 N9A 119.34(16) . . ?
N2 P002 N10A 114.87(17) . . ?
N2 P002 N8B 113.8(2) . . ?
N2 P002 N9B 120.6(2) . . ?
N2 P002 N10B 111.9(2) . . ?
N8A P002 N10A 102.14(19) . . ?
N9A P002 N8A 105.50(19) . . ?
N9A P002 N10A 103.22(19) . . ?
N9B P002 N8B 101.1(3) . . ?
N10B P002 N8B 99.3(3) . . ?
N10B P002 N9B 107.7(4) . . ?
N1 P003 N5A 111.10(17) . . ?
N1 P003 N6A 116.04(17) . . ?
N1 P003 N7A 118.02(16) . . ?
N1 P003 N5B 108.6(2) . . ?
N1 P003 N6B 118.6(2) . . ?
N1 P003 N7B 116.2(2) . . ?
N5A P003 N7A 101.7(2) . . ?
N6A P003 N5A 105.23(19) . . ?
N6A P003 N7A 103.05(19) . . ?
N6B P003 N5B 100.5(3) . . ?
N7B P003 N5B 103.8(3) . . ?
N7B P003 N6B 107.1(3) . . ?
C1 O1 Co1 126.1(2) . . ?
C1 O2 Co1 123.58(19) . 3_566 ?
C14 O3 Co1 123.20(17) . 4_686 ?
C14 O4 Co1 126.46(19) . 2_566 ?
C15 O5 Co1 120.03(18) . . ?
C5 N1 P003 131.9(2) . . ?
C8 N2 P002 132.5(2) . . ?
C15 N3 C17 120.9(3) . . ?
C15 N3 C16 122.7(3) . . ?
C16 N3 C17 116.4(3) . . ?
C12 C11 C14 121.3(2) . . ?
C12 C11 C10 118.4(2) . . ?
C10 C11 C14 120.2(2) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 117.7(3) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 118.4(3) . . ?
N1 C5 C6 124.3(3) . . ?
N1 C5 C4 118.2(3) . . ?
C4 C5 C6 117.5(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
O3 C14 C11 117.9(2) . . ?
O4 C14 O3 124.9(2) . . ?
O4 C14 C11 117.2(2) . . ?
O5 C15 N3 124.3(3) . . ?
O5 C15 H15 117.9 . . ?
N3 C15 H15 117.9 . . ?
N2 C8 C13 118.5(3) . . ?
N2 C8 C9 124.1(3) . . ?
C13 C8 C9 117.4(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N8A C26 H26A 109.5 . . ?
N8A C26 H26B 109.5 . . ?
N8A C26 H26C 109.5 . . ?
N10B C26 H26D 109.5 . . ?
N10B C26 H26E 109.5 . . ?
N10B C26 H26F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N6A C22 H22A 109.5 . . ?
N6A C22 H22B 109.5 . . ?
N6A C22 H22C 109.5 . . ?
N6B C22 H22D 109.5 . . ?
N6B C22 H22E 109.5 . . ?
N6B C22 H22F 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N10A C25 H25A 109.5 . . ?
N10A C25 H25B 109.5 . . ?
N10A C25 H25C 109.5 . . ?
N9B C25 H25D 109.5 . . ?
N9B C25 H25E 109.5 . . ?
N9B C25 H25F 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
N5A C21 H21A 109.5 . . ?
N5A C21 H21B 109.5 . . ?
N5A C21 H21C 109.5 . . ?
N5B C21 H21D 109.5 . . ?
N5B C21 H21E 109.5 . . ?
N5B C21 H21F 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N9A C24 H24A 109.5 . . ?
N9A C24 H24B 109.5 . . ?
N9A C24 H24C 109.5 . . ?
N8B C24 H24D 109.5 . . ?
N8B C24 H24E 109.5 . . ?
N8B C24 H24F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
N7A C23 H23A 109.5 . . ?
N7A C23 H23B 109.5 . . ?
N7A C23 H23C 109.5 . . ?
N7B C23 H23D 109.5 . . ?
N7B C23 H23E 109.5 . . ?
N7B C23 H23F 109.5 . . ?
C21 N5A P003 116.1(3) . . ?
N8A N5A P003 114.4(3) . . ?
N8A N5A C21 112.2(3) . . ?
C22 N6A P003 120.2(3) . . ?
N9A N6A P003 114.2(3) . . ?
N9A N6A C22 112.9(3) . . ?
C23 N7A P003 116.7(3) . . ?
N10A N7A P003 113.7(3) . . ?
N10A N7A C23 113.8(3) . . ?
C26 N8A P002 119.7(3) . . ?
N5A N8A P002 113.6(3) . . ?
N5A N8A C26 111.2(3) . . ?
C24 N9A P002 116.9(3) . . ?
N6A N9A P002 115.1(3) . . ?
N6A N9A C24 111.0(3) . . ?
C25 N10A P002 116.0(3) . . ?
N7A N10A P002 112.2(3) . . ?
N7A N10A C25 112.6(3) . . ?
C21 N5B P003 114.4(4) . . ?
N8B N5B P003 110.1(4) . . ?
N8B N5B C21 113.6(5) . . ?
C22 N6B P003 120.4(5) . . ?
N9B N6B P003 112.8(5) . . ?
N9B N6B C22 116.1(5) . . ?
P003 N7B C23 116.4(4) . . ?
N10B N7B P003 114.6(4) . . ?
N10B N7B C23 114.8(5) . . ?
C24 N8B P002 111.7(4) . . ?
N5B N8B P002 114.6(4) . . ?
N5B N8B C24 113.6(5) . . ?
P002 N9B C25 112.0(4) . . ?
N6B N9B P002 114.1(5) . . ?
N6B N9B C25 114.8(5) . . ?
C26 N10B P002 122.5(5) . . ?
N7B N10B P002 113.0(4) . . ?
N7B N10B C26 114.5(5) . . ?
C18 N4 C19 120.9(4) . . ?
C18 N4 C20 121.6(4) . . ?
C20 N4 C19 117.5(4) . . ?
O6 C18 N4 125.3(4) . . ?
O6 C18 H18 117.4 . . ?
N4 C18 H18 117.4 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -0.9(4) . . . . ?
Co1 O1 C1 C2 179.48(18) . . . . ?
Co1 O2 C1 O1 7.1(4) 3_566 . . . ?
Co1 O2 C1 C2 -173.33(18) 3_566 . . . ?
Co1 O3 C14 O4 6.1(4) 4_686 . . . ?
Co1 O3 C14 C11 -171.94(18) 4_686 . . . ?
Co1 O4 C14 O3 -2.5(4) 2_566 . . . ?
Co1 O4 C14 C11 175.60(19) 2_566 . . . ?
Co1 O5 C15 N3 175.8(2) . . . . ?
P002 N2 C8 C13 172.0(3) . . . . ?
P002 N2 C8 C9 -8.5(5) . . . . ?
P003 N1 C5 C6 -13.7(5) . . . . ?
P003 N1 C5 C4 166.3(3) . . . . ?
P003 N5A N8A P002 17.9(4) . . . . ?
P003 N5A N8A C26 -120.7(3) . . . . ?
P003 N6A N9A P002 16.6(4) . . . . ?
P003 N6A N9A C24 -119.2(3) . . . . ?
P003 N7A N10A P002 17.2(4) . . . . ?
P003 N7A N10A C25 -115.9(4) . . . . ?
P003 N5B N8B P002 -18.3(6) . . . . ?
P003 N5B N8B C24 111.9(5) . . . . ?
P003 N6B N9B P002 -23.7(7) . . . . ?
P003 N6B N9B C25 107.5(5) . . . . ?
P003 N7B N10B P002 -26.2(8) . . . . ?
P003 N7B N10B C26 120.2(6) . . . . ?
O1 C1 C2 C7 168.9(3) . . . . ?
O1 C1 C2 C3 -9.6(4) . . . . ?
O2 C1 C2 C7 -10.7(4) . . . . ?
O2 C1 C2 C3 170.7(3) . . . . ?
N1 P003 N5A C21 -55.3(3) . . . . ?
N1 P003 N5A N8A 171.4(3) . . . . ?
N1 P003 N6A C22 -55.3(4) . . . . ?
N1 P003 N6A N9A 165.7(3) . . . . ?
N1 P003 N7A C23 -51.9(4) . . . . ?
N1 P003 N7A N10A 172.6(3) . . . . ?
N1 P003 N5B C21 59.5(4) . . . . ?
N1 P003 N5B N8B -171.3(4) . . . . ?
N1 P003 N6B C22 47.5(6) . . . . ?
N1 P003 N6B N9B -169.6(4) . . . . ?
N1 P003 N7B C23 62.0(5) . . . . ?
N1 P003 N7B N10B -160.1(5) . . . . ?
N1 C5 C6 C7 175.0(3) . . . . ?
N1 C5 C4 C3 -173.3(3) . . . . ?
N2 P002 N8A C26 -54.7(4) . . . . ?
N2 P002 N8A N5A 170.6(3) . . . . ?
N2 P002 N9A C24 -52.2(4) . . . . ?
N2 P002 N9A N6A 174.7(3) . . . . ?
N2 P002 N10A C25 -64.5(3) . . . . ?
N2 P002 N10A N7A 164.2(3) . . . . ?
N2 P002 N8B C24 66.0(4) . . . . ?
N2 P002 N8B N5B -162.9(4) . . . . ?
N2 P002 N9B C25 59.4(4) . . . . ?
N2 P002 N9B N6B -168.1(4) . . . . ?
N2 P002 N10B C26 48.0(6) . . . . ?
N2 P002 N10B N7B -168.6(5) . . . . ?
N2 C8 C13 C12 -178.4(3) . . . . ?
N2 C8 C9 C10 178.4(3) . . . . ?
C11 C12 C13 C8 0.5(5) . . . . ?
C11 C10 C9 C8 -0.4(6) . . . . ?
C1 C2 C7 C6 -175.2(3) . . . . ?
C1 C2 C3 C4 176.9(3) . . . . ?
C2 C3 C4 C5 -3.5(5) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C12 C11 C14 O3 0.8(4) . . . . ?
C12 C11 C14 O4 -177.4(3) . . . . ?
C12 C11 C10 C9 3.0(5) . . . . ?
C14 C11 C12 C13 173.9(3) . . . . ?
C14 C11 C10 C9 -173.9(3) . . . . ?
C6 C5 C4 C3 6.7(5) . . . . ?
C7 C2 C3 C4 -1.7(5) . . . . ?
C3 C2 C7 C6 3.4(4) . . . . ?
C10 C11 C12 C13 -3.0(5) . . . . ?
C10 C11 C14 O3 177.6(3) . . . . ?
C10 C11 C14 O4 -0.6(4) . . . . ?
C13 C8 C9 C10 -2.1(6) . . . . ?
C4 C5 C6 C7 -5.1(5) . . . . ?
C9 C8 C13 C12 2.1(5) . . . . ?
C22 N6A N9A P002 -125.4(3) . . . . ?
C22 N6A N9A C24 98.8(4) . . . . ?
C22 N6B N9B P002 121.0(5) . . . . ?
C22 N6B N9B C25 -107.8(6) . . . . ?
C17 N3 C15 O5 -0.1(5) . . . . ?
C16 N3 C15 O5 -178.3(3) . . . . ?
C21 N5A N8A P002 -117.2(3) . . . . ?
C21 N5A N8A C26 104.3(4) . . . . ?
C21 N5B N8B P002 111.5(5) . . . . ?
C21 N5B N8B C24 -118.4(6) . . . . ?
C23 N7A N10A P002 -119.6(4) . . . . ?
C23 N7A N10A C25 107.4(5) . . . . ?
C23 N7B N10B P002 112.4(6) . . . . ?
C23 N7B N10B C26 -101.2(7) . . . . ?
N5A P003 N1 C5 -143.9(3) . . . . ?
N5A P003 N6A C22 -178.6(3) . . . . ?
N5A P003 N6A N9A 42.4(3) . . . . ?
N5A P003 N7A C23 69.9(4) . . . . ?
N5A P003 N7A N10A -65.6(3) . . . . ?
N6A P003 N1 C5 96.0(3) . . . . ?
N6A P003 N5A C21 71.0(3) . . . . ?
N6A P003 N5A N8A -62.2(3) . . . . ?
N6A P003 N7A C23 178.8(3) . . . . ?
N6A P003 N7A N10A 43.3(3) . . . . ?
N7A P003 N1 C5 -27.0(4) . . . . ?
N7A P003 N5A C21 178.2(3) . . . . ?
N7A P003 N5A N8A 45.0(3) . . . . ?
N7A P003 N6A C22 75.2(3) . . . . ?
N7A P003 N6A N9A -63.8(3) . . . . ?
N8A P002 N2 C8 -154.2(3) . . . . ?
N8A P002 N9A C24 72.1(3) . . . . ?
N8A P002 N9A N6A -61.0(3) . . . . ?
N8A P002 N10A C25 176.4(3) . . . . ?
N8A P002 N10A N7A 45.1(3) . . . . ?
N9A P002 N2 C8 -32.1(4) . . . . ?
N9A P002 N8A C26 175.4(3) . . . . ?
N9A P002 N8A N5A 40.6(4) . . . . ?
N9A P002 N10A C25 67.1(3) . . . . ?
N9A P002 N10A N7A -64.2(3) . . . . ?
N10A P002 N2 C8 91.3(4) . . . . ?
N10A P002 N8A C26 67.8(3) . . . . ?
N10A P002 N8A N5A -67.0(3) . . . . ?
N10A P002 N9A C24 178.9(3) . . . . ?
N10A P002 N9A N6A 45.8(3) . . . . ?
N5B P003 N1 C5 165.6(3) . . . . ?
N5B P003 N6B C22 -70.5(5) . . . . ?
N5B P003 N6B N9B 72.4(6) . . . . ?
N5B P003 N7B C23 -179.0(4) . . . . ?
N5B P003 N7B N10B -41.1(6) . . . . ?
N6B P003 N1 C5 51.9(5) . . . . ?
N6B P003 N5B C21 -175.4(4) . . . . ?
N6B P003 N5B N8B -46.1(5) . . . . ?
N6B P003 N7B C23 -73.2(5) . . . . ?
N6B P003 N7B N10B 64.7(6) . . . . ?
N7B P003 N1 C5 -78.0(4) . . . . ?
N7B P003 N5B C21 -64.7(5) . . . . ?
N7B P003 N5B N8B 64.6(5) . . . . ?
N7B P003 N6B C22 -178.6(5) . . . . ?
N7B P003 N6B N9B -35.7(6) . . . . ?
N8B P002 N2 C8 -85.4(4) . . . . ?
N8B P002 N9B C25 -174.2(4) . . . . ?
N8B P002 N9B N6B -41.7(6) . . . . ?
N8B P002 N10B C26 -72.4(6) . . . . ?
N8B P002 N10B N7B 71.0(6) . . . . ?
N9B P002 N2 C8 35.0(5) . . . . ?
N9B P002 N8B C24 -64.8(4) . . . . ?
N9B P002 N8B N5B 66.3(5) . . . . ?
N9B P002 N10B C26 -177.3(5) . . . . ?
N9B P002 N10B N7B -33.9(7) . . . . ?
N10B P002 N2 C8 163.1(4) . . . . ?
N10B P002 N8B C24 -175.0(4) . . . . ?
N10B P002 N8B N5B -43.9(5) . . . . ?
N10B P002 N9B C25 -70.6(4) . . . . ?
N10B P002 N9B N6B 61.9(6) . . . . ?
C19 N4 C18 O6 -1.8(7) . . . . ?
C20 N4 C18 O6 -179.8(5) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT042_mo_2023_01_05_jdm_sc_ms275_0m_a 
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: In this instance, the calculated moiety is not considering this
compound to formally exist as a dimeric bimetallic polymer split at a 
symmetry element. The reported Z' is 0.5 rather than the calculated Z'= 1
because of this.
;
