# Supplementary Information (SI) for Chemical Science.
# 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 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Thomas_JM-166
_database_code_depnum_ccdc_archive 'CCDC 2354340'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 Co N2 O P2, F6 P, C4 H8 O'
_chemical_formula_sum            'C46 H46 Co F6 N2 O2 P3'
_chemical_formula_weight         924.69
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8969(4)
_cell_length_b                   13.5727(5)
_cell_length_c                   14.1536(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.740(2)
_cell_angle_gamma                90
_cell_volume                     2078.86(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.308
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.093181
_exptl_absorpt_correction_T_min  0.060819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1191 before and 0.0609 after correction.
 
For component 2:
 wR2(int) was 0.1357 before and 0.0706 after correction.
 The Ratio of minimum to maximum transmission is 0.66.

Final HKLF 4 output contains 137217 reflections, Rint = 0.0847
 (83935 with I > 3sig(I), Rint = 0.0714)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0420
-1.00 -1.00 -1.00 0.0370
-1.00 1.00 1.00 0.0480
-1.00 -1.00 0.00 0.0480
0.00 0.00 -1.00 0.0190
0.00 0.00 1.00 0.0090
0.00 -1.00 0.00 0.0560
0.00 1.00 0.00 0.0460
1.00 -1.00 1.00 0.0300
1.00 1.00 1.00 0.0240
1.00 -1.00 -1.00 0.0460
1.00 1.00 0.00 0.0280

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            137217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7894
_reflns_number_total             8507
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 3509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.063
_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)+(0.0468P)²+0.6284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.625(3)
 0.375(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,
 H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.28646(4) 0.61785(3) 0.68103(3) 0.01731(13) Uani 1 1 d . . . . .
P1 P 0.34307(9) 0.70872(7) 0.80734(7) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.14106(9) 0.52670(7) 0.72954(7) 0.0180(2) Uani 1 1 d . . . . .
O1S O 0.4428(3) 0.52134(19) 0.6890(2) 0.0251(6) Uani 1 1 d . . . . .
N1 N 0.3627(3) 0.7176(2) 0.6126(2) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.2141(3) 0.5825(2) 0.5565(2) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.4482(3) 0.7927(3) 0.7570(3) 0.0193(8) Uani 1 1 d . . . . .
C1S C 0.5506(5) 0.5496(4) 0.6448(5) 0.0466(13) Uani 1 1 d . . . . .
H1SA H 0.593565 0.605394 0.679537 0.056 Uiso 1 1 calc R U . . .
H1SB H 0.526417 0.569951 0.578005 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4437(4) 0.7881(3) 0.6577(3) 0.0197(8) Uani 1 1 d . . . . .
C2S C 0.6350(4) 0.4595(4) 0.6485(4) 0.0386(11) Uani 1 1 d . . . . .
H2SA H 0.641506 0.433981 0.583698 0.046 Uiso 1 1 calc R U . . .
H2SB H 0.718855 0.475820 0.679271 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5191(4) 0.8513(3) 0.6110(3) 0.0250(8) Uani 1 1 d . . . . .
H3 H 0.518521 0.847933 0.543935 0.030 Uiso 1 1 calc R U . . .
C3S C 0.5739(5) 0.3855(4) 0.7063(4) 0.0465(13) Uani 1 1 d . . . . .
H3SA H 0.606351 0.389830 0.774463 0.056 Uiso 1 1 calc R U . . .
H3SB H 0.585752 0.317624 0.683442 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5941(4) 0.9182(3) 0.6636(3) 0.0279(9) Uani 1 1 d . . . . .
H4 H 0.644909 0.960935 0.631893 0.033 Uiso 1 1 calc R U . . .
C4S C 0.4389(5) 0.4156(3) 0.6899(5) 0.0453(13) Uani 1 1 d . . . . .
H4SA H 0.398826 0.389740 0.628475 0.054 Uiso 1 1 calc R U . . .
H4SB H 0.393339 0.391279 0.741763 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5970(4) 0.9245(3) 0.7620(3) 0.0255(8) Uani 1 1 d . . . . .
H5 H 0.648340 0.971709 0.796806 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5242(4) 0.8612(3) 0.8090(3) 0.0237(8) Uani 1 1 d . . . . .
H6 H 0.526230 0.864595 0.876164 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3443(4) 0.7059(3) 0.5183(3) 0.0228(8) Uani 1 1 d . . . . .
H7 H 0.384846 0.745133 0.475827 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2611(3) 0.6317(3) 0.4872(3) 0.0213(8) Uani 1 1 d . . . . .
H8 H 0.239256 0.617202 0.421720 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1250(4) 0.5076(3) 0.5387(3) 0.0204(8) Uani 1 1 d . . . . .
C10 C 0.0784(4) 0.4682(3) 0.6184(3) 0.0208(8) Uani 1 1 d . . . . .
C11 C -0.0154(4) 0.3970(3) 0.6082(3) 0.0236(8) Uani 1 1 d . . . . .
H11 H -0.048658 0.372228 0.662604 0.028 Uiso 1 1 calc R U . . .
C12 C -0.0594(4) 0.3631(3) 0.5181(3) 0.0271(9) Uani 1 1 d . . . . .
H12 H -0.121803 0.313934 0.510422 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0118(4) 0.4013(3) 0.4393(3) 0.0272(9) Uani 1 1 d . . . . .
H13 H -0.042194 0.377541 0.377893 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0793(4) 0.4735(3) 0.4476(3) 0.0245(8) Uani 1 1 d . . . . .
H14 H 0.110160 0.499282 0.392646 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4292(4) 0.6615(3) 0.9168(3) 0.0213(8) Uani 1 1 d . . . . .
C16 C 0.4313(4) 0.7099(3) 1.0038(3) 0.0259(8) Uani 1 1 d . . . . .
H16 H 0.388123 0.770324 1.007558 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4963(4) 0.6702(3) 1.0848(3) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.496149 0.703060 1.144064 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5617(4) 0.5827(3) 1.0802(3) 0.0303(9) Uani 1 1 d . . . . .
H18 H 0.606689 0.555931 1.135921 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5607(4) 0.5353(3) 0.9942(3) 0.0311(9) Uani 1 1 d . . . . .
H19 H 0.605993 0.475839 0.990441 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4941(4) 0.5735(3) 0.9128(3) 0.0282(9) Uani 1 1 d . . . . .
H20 H 0.492802 0.539532 0.853988 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2270(3) 0.7911(3) 0.8470(3) 0.0186(7) Uani 1 1 d . . . . .
C22 C 0.2037(4) 0.8823(3) 0.8025(3) 0.0235(8) Uani 1 1 d . . . . .
H22 H 0.250823 0.902343 0.753500 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1124(4) 0.9437(3) 0.8294(3) 0.0276(9) Uani 1 1 d . . . . .
H23 H 0.096071 1.004923 0.797962 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0446(4) 0.9159(3) 0.9022(3) 0.0277(9) Uani 1 1 d . . . . .
H24 H -0.016739 0.958645 0.921642 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0668(4) 0.8255(3) 0.9464(3) 0.0264(9) Uani 1 1 d . . . . .
H25 H 0.019709 0.806305 0.995789 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1566(4) 0.7630(3) 0.9195(3) 0.0222(8) Uani 1 1 d . . . . .
H26 H 0.170720 0.701054 0.950099 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0070(4) 0.5913(3) 0.7651(3) 0.0214(8) Uani 1 1 d . . . . .
C28 C -0.0240(4) 0.6820(3) 0.7223(3) 0.0259(9) Uani 1 1 d . . . . .
H28 H 0.026975 0.709365 0.678986 0.031 Uiso 1 1 calc R U . . .
C29 C -0.1283(4) 0.7324(3) 0.7424(3) 0.0316(10) Uani 1 1 d . . . . .
H29 H -0.148157 0.794626 0.713765 0.038 Uiso 1 1 calc R U . . .
C30 C -0.2035(4) 0.6916(4) 0.8045(3) 0.0352(10) Uani 1 1 d . . . . .
H30 H -0.276147 0.725207 0.817519 0.042 Uiso 1 1 calc R U . . .
C31 C -0.1730(4) 0.6018(4) 0.8478(3) 0.0384(11) Uani 1 1 d . . . . .
H31 H -0.224256 0.574847 0.891172 0.046 Uiso 1 1 calc R U . . .
C32 C -0.0684(4) 0.5509(3) 0.8284(3) 0.0288(9) Uani 1 1 d . . . . .
H32 H -0.048240 0.489169 0.857900 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1745(3) 0.4303(3) 0.8186(3) 0.0201(8) Uani 1 1 d . . . . .
C34 C 0.1748(4) 0.3308(3) 0.7949(3) 0.0255(9) Uani 1 1 d . . . . .
H34 H 0.152058 0.310284 0.731110 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2088(4) 0.2618(3) 0.8656(3) 0.0291(9) Uani 1 1 d . . . . .
H35 H 0.209561 0.193855 0.849611 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2411(4) 0.2903(3) 0.9578(3) 0.0293(9) Uani 1 1 d . . . . .
H36 H 0.265004 0.242401 1.005348 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2389(4) 0.3893(3) 0.9819(3) 0.0278(9) Uani 1 1 d . . . . .
H37 H 0.259918 0.409218 1.046143 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2062(4) 0.4589(3) 0.9124(3) 0.0235(8) Uani 1 1 d . . . . .
H38 H 0.205391 0.526740 0.928824 0.028 Uiso 1 1 calc R U . . .
P3 P -0.17243(11) 0.16097(8) 0.80232(8) 0.0293(3) Uani 1 1 d . . . . .
F1 F -0.1179(4) 0.2138(3) 0.7164(2) 0.0766(13) Uani 1 1 d . . . . .
F2 F -0.1427(3) 0.0557(2) 0.7578(2) 0.0405(7) Uani 1 1 d . . . . .
F3 F -0.0398(3) 0.1614(2) 0.8636(2) 0.0493(8) Uani 1 1 d . . . . .
F4 F -0.3070(3) 0.1560(2) 0.74174(19) 0.0391(6) Uani 1 1 d . . . . .
F5 F -0.2264(2) 0.1046(2) 0.88789(17) 0.0362(6) Uani 1 1 d . . . . .
F6 F -0.2072(4) 0.26348(19) 0.8464(2) 0.0565(9) Uani 1 1 d . . . . .
O2S O 0.6202(3) 0.7102(2) 0.4434(2) 0.0380(7) Uani 1 1 d . . . . .
C5S C 0.7438(4) 0.7252(4) 0.4842(4) 0.0390(11) Uani 1 1 d . . . . .
H5SA H 0.747026 0.734586 0.553796 0.047 Uiso 1 1 calc R U . . .
H5SB H 0.778378 0.784714 0.456620 0.047 Uiso 1 1 calc R U . . .
C6S C 0.8167(5) 0.6359(4) 0.4630(5) 0.0530(15) Uani 1 1 d . . . . .
H6SA H 0.836541 0.595157 0.520743 0.064 Uiso 1 1 calc R U . . .
H6SB H 0.894733 0.655022 0.438381 0.064 Uiso 1 1 calc R U . . .
C7S C 0.7326(6) 0.5802(4) 0.3877(4) 0.0515(14) Uani 1 1 d . . . . .
H7SA H 0.775342 0.566357 0.331142 0.062 Uiso 1 1 calc R U . . .
H7SB H 0.704783 0.517190 0.413276 0.062 Uiso 1 1 calc R U . . .
C8S C 0.6254(5) 0.6490(4) 0.3632(4) 0.0444(12) Uani 1 1 d . . . . .
H8SA H 0.638000 0.689064 0.306662 0.053 Uiso 1 1 calc R U . . .
H8SB H 0.547543 0.611352 0.349240 0.053 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 P1 2.1997(10) . ?
Co1 P2 2.1835(11) . ?
Co1 O1S 2.141(3) . ?
Co1 N1 1.910(3) . ?
Co1 N2 1.906(3) . ?
P1 C1 1.819(4) . ?
P1 C15 1.831(4) . ?
P1 C21 1.826(4) . ?
P2 C10 1.822(4) . ?
P2 C27 1.825(4) . ?
P2 C33 1.824(4) . ?
O1S C1S 1.447(5) . ?
O1S C4S 1.436(5) . ?
N1 C2 1.404(5) . ?
N1 C7 1.336(5) . ?
N2 C8 1.337(5) . ?
N2 C9 1.408(5) . ?
C1 C2 1.403(6) . ?
C1 C6 1.396(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.528(6) . ?
C2 C3 1.405(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.499(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.519(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(5) . ?
C9 C14 1.405(6) . ?
C10 C11 1.401(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 C20 1.392(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C21 C26 1.404(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 C32 1.397(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(6) . ?
C33 C38 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(6) . ?
C38 H38 0.9500 . ?
P3 F1 1.587(3) . ?
P3 F2 1.610(3) . ?
P3 F3 1.596(3) . ?
P3 F4 1.611(3) . ?
P3 F5 1.602(3) . ?
P3 F6 1.589(3) . ?
O2S C5S 1.417(6) . ?
O2S C8S 1.413(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.499(7) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.523(8) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.504(7) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 P1 101.94(4) . . ?
O1S Co1 P1 98.89(8) . . ?
O1S Co1 P2 103.82(8) . . ?
N1 Co1 P1 85.26(10) . . ?
N1 Co1 P2 159.34(10) . . ?
N1 Co1 O1S 93.99(12) . . ?
N2 Co1 P1 159.88(10) . . ?
N2 Co1 P2 84.92(10) . . ?
N2 Co1 O1S 97.74(12) . . ?
N2 Co1 N1 82.36(14) . . ?
C1 P1 Co1 99.36(13) . . ?
C1 P1 C15 105.49(18) . . ?
C1 P1 C21 103.14(17) . . ?
C15 P1 Co1 123.94(14) . . ?
C21 P1 Co1 117.08(13) . . ?
C21 P1 C15 105.02(18) . . ?
C10 P2 Co1 100.82(13) . . ?
C10 P2 C27 102.50(18) . . ?
C10 P2 C33 107.98(18) . . ?
C27 P2 Co1 116.66(13) . . ?
C33 P2 Co1 122.02(13) . . ?
C33 P2 C27 104.80(18) . . ?
C1S O1S Co1 119.8(3) . . ?
C4S O1S Co1 126.0(3) . . ?
C4S O1S C1S 107.2(3) . . ?
C2 N1 Co1 122.8(3) . . ?
C7 N1 Co1 113.5(3) . . ?
C7 N1 C2 123.2(3) . . ?
C8 N2 Co1 113.6(3) . . ?
C8 N2 C9 123.0(3) . . ?
C9 N2 Co1 123.3(3) . . ?
C2 C1 P1 114.5(3) . . ?
C6 C1 P1 125.0(3) . . ?
C6 C1 C2 120.4(4) . . ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
O1S C1S C2S 106.8(4) . . ?
H1SA C1S H1SB 108.6 . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
N1 C2 C3 125.1(4) . . ?
C1 C2 N1 115.5(3) . . ?
C1 C2 C3 119.4(4) . . ?
C1S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C3S C2S C1S 104.5(4) . . ?
C3S C2S H2SA 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2S C3S H3SA 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
C2S C3S C4S 102.8(4) . . ?
H3SA C3S H3SB 109.1 . . ?
C4S C3S H3SA 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
O1S C4S C3S 104.0(4) . . ?
O1S C4S H4SA 111.0 . . ?
O1S C4S H4SB 111.0 . . ?
C3S C4S H4SA 111.0 . . ?
C3S C4S H4SB 111.0 . . ?
H4SA C4S H4SB 109.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
N1 C7 H7 122.7 . . ?
N1 C7 C8 114.7(3) . . ?
C8 C7 H7 122.7 . . ?
N2 C8 C7 114.9(3) . . ?
N2 C8 H8 122.6 . . ?
C7 C8 H8 122.6 . . ?
C10 C9 N2 116.2(3) . . ?
C10 C9 C14 119.4(4) . . ?
C14 C9 N2 124.4(4) . . ?
C9 C10 P2 113.3(3) . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 P2 125.7(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.8(4) . . ?
C13 C14 H14 120.6 . . ?
C16 C15 P1 122.4(3) . . ?
C20 C15 P1 118.6(3) . . ?
C20 C15 C16 119.0(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P1 120.0(3) . . ?
C22 C21 C26 118.9(4) . . ?
C26 C21 P1 121.1(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P2 117.7(3) . . ?
C28 C27 C32 119.6(4) . . ?
C32 C27 P2 122.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C34 C33 P2 122.4(3) . . ?
C38 C33 P2 117.9(3) . . ?
C38 C33 C34 119.6(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
F1 P3 F2 89.5(2) . . ?
F1 P3 F3 91.1(2) . . ?
F1 P3 F4 90.6(2) . . ?
F1 P3 F5 178.4(2) . . ?
F1 P3 F6 91.9(2) . . ?
F2 P3 F4 88.10(15) . . ?
F3 P3 F2 90.30(16) . . ?
F3 P3 F4 177.69(18) . . ?
F3 P3 F5 88.85(16) . . ?
F5 P3 F2 88.88(15) . . ?
F5 P3 F4 89.45(15) . . ?
F6 P3 F2 177.72(19) . . ?
F6 P3 F3 91.48(18) . . ?
F6 P3 F4 90.07(17) . . ?
F6 P3 F5 89.75(17) . . ?
C8S O2S C5S 106.6(4) . . ?
O2S C5S H5SA 110.2 . . ?
O2S C5S H5SB 110.2 . . ?
O2S C5S C6S 107.6(4) . . ?
H5SA C5S H5SB 108.5 . . ?
C6S C5S H5SA 110.2 . . ?
C6S C5S H5SB 110.2 . . ?
C5S C6S H6SA 110.8 . . ?
C5S C6S H6SB 110.8 . . ?
C5S C6S C7S 104.6(4) . . ?
H6SA C6S H6SB 108.9 . . ?
C7S C6S H6SA 110.8 . . ?
C7S C6S H6SB 110.8 . . ?
C6S C7S H7SA 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
C8S C7S C6S 103.9(4) . . ?
C8S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
O2S C8S C7S 106.4(4) . . ?
O2S C8S H8SA 110.4 . . ?
O2S C8S H8SB 110.4 . . ?
C7S C8S H8SA 110.4 . . ?
C7S C8S H8SB 110.4 . . ?
H8SA C8S H8SB 108.6 . . ?

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 P1 C1 C2 11.2(3) . . . . ?
Co1 P1 C1 C6 -172.1(3) . . . . ?
Co1 P1 C15 C16 -159.8(3) . . . . ?
Co1 P1 C15 C20 19.7(4) . . . . ?
Co1 P1 C21 C22 -81.4(3) . . . . ?
Co1 P1 C21 C26 96.1(3) . . . . ?
Co1 P2 C10 C9 -8.9(3) . . . . ?
Co1 P2 C10 C11 176.8(3) . . . . ?
Co1 P2 C27 C28 28.2(3) . . . . ?
Co1 P2 C27 C32 -155.5(3) . . . . ?
Co1 P2 C33 C34 -103.5(3) . . . . ?
Co1 P2 C33 C38 73.4(3) . . . . ?
Co1 O1S C1S C2S -170.7(3) . . . . ?
Co1 O1S C4S C3S -174.5(3) . . . . ?
Co1 N1 C2 C1 -11.3(5) . . . . ?
Co1 N1 C2 C3 167.9(3) . . . . ?
Co1 N1 C7 C8 7.8(4) . . . . ?
Co1 N2 C8 C7 -6.1(4) . . . . ?
Co1 N2 C9 C10 8.5(4) . . . . ?
Co1 N2 C9 C14 -173.4(3) . . . . ?
P1 C1 C2 N1 -2.1(4) . . . . ?
P1 C1 C2 C3 178.7(3) . . . . ?
P1 C1 C6 C5 -177.3(3) . . . . ?
P1 C15 C16 C17 178.9(3) . . . . ?
P1 C15 C20 C19 179.9(3) . . . . ?
P1 C21 C22 C23 177.3(3) . . . . ?
P1 C21 C26 C25 -178.1(3) . . . . ?
P2 C10 C11 C12 176.1(3) . . . . ?
P2 C27 C28 C29 176.7(3) . . . . ?
P2 C27 C32 C31 -176.2(4) . . . . ?
P2 C33 C34 C35 175.9(3) . . . . ?
P2 C33 C38 C37 -176.5(3) . . . . ?
O1S C1S C2S C3S -6.1(6) . . . . ?
N1 C2 C3 C4 179.4(4) . . . . ?
N1 C7 C8 N2 -1.2(5) . . . . ?
N2 C9 C10 P2 2.0(4) . . . . ?
N2 C9 C10 C11 176.6(3) . . . . ?
N2 C9 C14 C13 -177.9(3) . . . . ?
C1 P1 C15 C16 87.3(4) . . . . ?
C1 P1 C15 C20 -93.2(3) . . . . ?
C1 P1 C21 C22 26.5(4) . . . . ?
C1 P1 C21 C26 -156.0(3) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C1S O1S C4S C3S 35.4(6) . . . . ?
C1S C2S C3S C4S 26.5(6) . . . . ?
C2 N1 C7 C8 179.6(3) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2S C3S C4S O1S -38.3(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4S O1S C1S C2S -18.4(6) . . . . ?
C6 C1 C2 N1 -179.0(3) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C7 N1 C2 C1 177.6(3) . . . . ?
C7 N1 C2 C3 -3.2(6) . . . . ?
C8 N2 C9 C10 -175.4(4) . . . . ?
C8 N2 C9 C14 2.7(6) . . . . ?
C9 N2 C8 C7 177.5(3) . . . . ?
C9 C10 C11 C12 2.2(6) . . . . ?
C10 P2 C27 C28 -80.8(3) . . . . ?
C10 P2 C27 C32 95.4(4) . . . . ?
C10 P2 C33 C34 12.3(4) . . . . ?
C10 P2 C33 C38 -170.8(3) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C9 0.7(6) . . . . ?
C14 C9 C10 P2 -176.3(3) . . . . ?
C14 C9 C10 C11 -1.6(6) . . . . ?
C15 P1 C1 C2 140.4(3) . . . . ?
C15 P1 C1 C6 -42.8(4) . . . . ?
C15 P1 C21 C22 136.8(3) . . . . ?
C15 P1 C21 C26 -45.7(4) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C15 C20 C19 -0.5(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C20 C15 C16 C17 -0.6(6) . . . . ?
C21 P1 C1 C2 -109.6(3) . . . . ?
C21 P1 C1 C6 67.1(4) . . . . ?
C21 P1 C15 C16 -21.3(4) . . . . ?
C21 P1 C15 C20 158.2(3) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C21 C26 C25 -0.6(6) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C26 C21 C22 C23 -0.2(6) . . . . ?
C27 P2 C10 C9 111.7(3) . . . . ?
C27 P2 C10 C11 -62.6(4) . . . . ?
C27 P2 C33 C34 121.0(3) . . . . ?
C27 P2 C33 C38 -62.1(3) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
C28 C27 C32 C31 0.0(6) . . . . ?
C28 C29 C30 C31 1.4(7) . . . . ?
C29 C30 C31 C32 -1.1(7) . . . . ?
C30 C31 C32 C27 0.4(7) . . . . ?
C32 C27 C28 C29 0.3(6) . . . . ?
C33 P2 C10 C9 -138.0(3) . . . . ?
C33 P2 C10 C11 47.7(4) . . . . ?
C33 P2 C27 C28 166.5(3) . . . . ?
C33 P2 C27 C32 -17.3(4) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C33 C38 C37 0.5(6) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C33 0.5(6) . . . . ?
C38 C33 C34 C35 -1.0(6) . . . . ?
O2S C5S C6S C7S 13.0(6) . . . . ?
C5S O2S C8S C7S 34.1(5) . . . . ?
C5S C6S C7S C8S 7.0(6) . . . . ?
C6S C7S C8S O2S -24.9(6) . . . . ?
C8S O2S C5S C6S -29.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.625(3)
2 0.375(3)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_JM-066
_database_code_depnum_ccdc_archive 'CCDC 2354341'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Co N2 P2, C4 H8 O'
_chemical_formula_sum            'C42 H38 Co N2 O P2'
_chemical_formula_weight         707.61
_chemical_absolute_configuration ad
_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'
Co Co 0.3494 0.9721 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.4283(9)
_cell_length_b                   9.7434(5)
_cell_length_c                   12.9567(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.359(2)
_cell_angle_gamma                90
_cell_volume                     1680.63(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.655
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.7079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             738
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0110
-1.00 0.00 1.00 0.0090
0.00 0.00 1.00 0.0120
0.00 0.00 -1.00 0.0170
0.00 1.00 0.00 0.0740
0.00 -1.00 0.00 0.0760
1.00 0.00 0.00 0.0300
1.00 0.00 -1.00 0.0390

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.590
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                3813
_reflns_number_total             3977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.099
_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)+(0.0193P)²+1.6315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.500000 0.41228(4) 1.000000 0.01954(12) Uani 1 2 d S T P . .
P1 P 0.40593(5) 0.54881(6) 0.85067(7) 0.01909(15) Uani 1 1 d . . . . .
N1 N 0.42910(17) 0.2690(2) 0.8935(2) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.33170(17) 0.4254(3) 0.7347(2) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.35597(19) 0.2882(3) 0.7754(2) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.30276(19) 0.1823(3) 0.6933(2) 0.0248(5) Uani 1 1 d . . . . .
H3 H 0.317995 0.089058 0.717159 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2281(2) 0.2143(3) 0.5775(2) 0.0265(6) Uani 1 1 d . . . . .
H4 H 0.192531 0.141848 0.523330 0.032 Uiso 1 1 calc R U . . .
C5 C 0.20392(19) 0.3485(3) 0.5388(2) 0.0269(6) Uani 1 1 d . . . . .
H5 H 0.152487 0.368190 0.459271 0.032 Uiso 1 1 calc R U . . .
C6 C 0.25626(19) 0.4543(3) 0.6185(2) 0.0226(5) Uani 1 1 d . . . . .
H6 H 0.240280 0.546954 0.593149 0.027 Uiso 1 1 calc R U . . .
C7 C 0.46352(19) 0.1371(3) 0.9394(2) 0.0250(6) Uani 1 1 d . . . . .
H7 H 0.439589 0.055930 0.892593 0.030 Uiso 1 1 calc R U . . .
C8 C 0.46973(17) 0.6561(3) 0.7944(2) 0.0204(5) Uani 1 1 d . . . . .
C9 C 0.49007(19) 0.6069(3) 0.7077(2) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.463895 0.520583 0.670890 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5484(2) 0.6833(3) 0.6749(3) 0.0300(6) Uani 1 1 d . . . . .
H10 H 0.562081 0.648871 0.616021 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5866(2) 0.8087(3) 0.7273(3) 0.0315(6) Uani 1 1 d . . . . .
H11 H 0.627032 0.860022 0.705223 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5659(2) 0.8598(3) 0.8123(3) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.591212 0.947004 0.847516 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5082(2) 0.7839(3) 0.8461(2) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.494701 0.819246 0.904900 0.032 Uiso 1 1 calc R U . . .
C14 C 0.31482(18) 0.6621(3) 0.8574(2) 0.0213(5) Uani 1 1 d . . . . .
C15 C 0.2730(2) 0.7751(3) 0.7822(3) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.295093 0.799266 0.728255 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1987(2) 0.8527(3) 0.7861(3) 0.0340(6) Uani 1 1 d . . . . .
H16 H 0.170444 0.929927 0.734999 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1664(2) 0.8169(3) 0.8645(3) 0.0319(7) Uani 1 1 d . . . . .
H17 H 0.115133 0.868960 0.866298 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2081(2) 0.7063(3) 0.9400(3) 0.0315(7) Uani 1 1 d . . . . .
H18 H 0.186278 0.683327 0.994556 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2822(2) 0.6280(3) 0.9367(3) 0.0285(6) Uani 1 1 d . . . . .
H19 H 0.310434 0.551285 0.988415 0.034 Uiso 1 1 calc R U . . .
O1S O 0.000000 0.8559(3) 0.500000 0.0423(8) Uani 1 2 d S T P . .
C1S C 0.0446(3) 0.7692(4) 0.4510(3) 0.0446(9) Uani 1 1 d . . . . .
H1SA H 0.118658 0.770241 0.502255 0.054 Uiso 1 1 calc R U . . .
H1SB H 0.026570 0.800868 0.369910 0.054 Uiso 1 1 calc R U . . .
C2S C 0.0045(3) 0.6270(4) 0.4454(3) 0.0460(9) Uani 1 1 d . . . . .
H2SA H -0.061412 0.613272 0.372003 0.055 Uiso 1 1 calc R U . . .
H2SB H 0.052077 0.555822 0.449808 0.055 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 P1 2.1866(7) 2_657 ?
Co1 P1 2.1865(7) . ?
Co1 N1 1.878(2) . ?
Co1 N1 1.878(2) 2_657 ?
P1 C1 1.810(3) . ?
P1 C8 1.822(3) . ?
P1 C14 1.823(3) . ?
N1 C2 1.380(3) . ?
N1 C7 1.403(3) . ?
C1 C2 1.417(4) . ?
C1 C6 1.389(3) . ?
C2 C3 1.410(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C7 1.396(5) 2_657 ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9500 . ?
O1S C1S 1.426(4) 2_556 ?
O1S C1S 1.426(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.504(5) . ?
C2S C2S 1.489(7) 2_556 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P1 105.06(4) . 2_657 ?
N1 Co1 P1 85.55(8) . . ?
N1 Co1 P1 169.26(7) 2_657 . ?
N1 Co1 P1 169.26(7) . 2_657 ?
N1 Co1 P1 85.55(8) 2_657 2_657 ?
N1 Co1 N1 83.90(14) . 2_657 ?
C1 P1 Co1 100.89(9) . . ?
C1 P1 C8 107.00(12) . . ?
C1 P1 C14 105.18(12) . . ?
C8 P1 Co1 116.87(8) . . ?
C8 P1 C14 104.91(12) . . ?
C14 P1 Co1 120.59(9) . . ?
C2 N1 Co1 124.08(18) . . ?
C2 N1 C7 121.1(2) . . ?
C7 N1 Co1 114.50(18) . . ?
C2 C1 P1 112.40(18) . . ?
C6 C1 P1 126.7(2) . . ?
C6 C1 C2 120.9(3) . . ?
N1 C2 C1 117.0(2) . . ?
N1 C2 C3 125.1(2) . . ?
C3 C2 C1 117.8(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N1 C7 H7 123.4 . . ?
C7 C7 N1 113.22(15) 2_657 . ?
C7 C7 H7 123.4 2_657 . ?
C9 C8 P1 120.77(19) . . ?
C9 C8 C13 118.6(2) . . ?
C13 C8 P1 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P1 122.8(2) . . ?
C15 C14 C19 119.4(2) . . ?
C19 C14 P1 117.7(2) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C1S O1S C1S 107.3(4) . 2_556 ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
O1S C1S C2S 106.7(3) . . ?
H1SA C1S H1SB 108.6 . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
C1S C2S H2SA 111.6 . . ?
C1S C2S H2SB 111.6 . . ?
C2S C2S C1S 100.9(2) 2_556 . ?
C2S C2S H2SA 111.6 2_556 . ?
C2S C2S H2SB 111.6 2_556 . ?
H2SA C2S H2SB 109.4 . . ?

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 P1 C1 C2 0.53(19) . . . . ?
Co1 P1 C1 C6 178.6(2) . . . . ?
Co1 P1 C8 C9 86.5(2) . . . . ?
Co1 P1 C8 C13 -87.0(2) . . . . ?
Co1 P1 C14 C15 162.27(19) . . . . ?
Co1 P1 C14 C19 -21.6(2) . . . . ?
Co1 N1 C2 C1 -2.1(3) . . . . ?
Co1 N1 C2 C3 179.0(2) . . . . ?
Co1 N1 C7 C7 7.1(4) . . . 2_657 ?
P1 Co1 N1 C2 173.0(3) 2_657 . . . ?
P1 Co1 N1 C2 2.0(2) . . . . ?
P1 Co1 N1 C7 -13.6(5) 2_657 . . . ?
P1 Co1 N1 C7 175.40(19) . . . . ?
P1 C1 C2 N1 0.7(3) . . . . ?
P1 C1 C2 C3 179.68(19) . . . . ?
P1 C1 C6 C5 -179.0(2) . . . . ?
P1 C8 C9 C10 -172.8(2) . . . . ?
P1 C8 C13 C12 173.2(2) . . . . ?
P1 C14 C15 C16 175.8(2) . . . . ?
P1 C14 C19 C18 -176.1(2) . . . . ?
N1 Co1 N1 C2 -176.0(3) 2_657 . . . ?
N1 Co1 N1 C7 -2.55(13) 2_657 . . . ?
N1 C2 C3 C4 177.7(2) . . . . ?
C1 P1 C8 C9 -25.6(2) . . . . ?
C1 P1 C8 C13 160.9(2) . . . . ?
C1 P1 C14 C15 -84.9(2) . . . . ?
C1 P1 C14 C19 91.3(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 N1 C7 C7 -179.2(3) . . . 2_657 ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C6 C1 C2 N1 -177.5(2) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C7 N1 C2 C1 -175.1(2) . . . . ?
C7 N1 C2 C3 6.0(4) . . . . ?
C8 P1 C1 C2 123.22(18) . . . . ?
C8 P1 C1 C6 -58.7(2) . . . . ?
C8 P1 C14 C15 27.8(2) . . . . ?
C8 P1 C14 C19 -156.1(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C8 C13 C12 -0.4(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C14 P1 C1 C2 -125.58(18) . . . . ?
C14 P1 C1 C6 52.5(2) . . . . ?
C14 P1 C8 C9 -137.0(2) . . . . ?
C14 P1 C8 C13 49.5(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C14 C19 C18 0.2(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C19 C14 C15 C16 -0.3(4) . . . . ?
O1S C1S C2S C2S -34.5(4) . . . 2_556 ?
C1S O1S C1S C2S 13.32(17) 2_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_JM-016
_database_code_depnum_ccdc_archive 'CCDC 2354342'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Co N2 P2, C6 H6'
_chemical_formula_sum            'C44 H38 Co N2 P2'
_chemical_formula_weight         715.63
_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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.0504(12)
_cell_length_b                   9.6501(4)
_cell_length_c                   23.1185(8)
_cell_angle_alpha                90
_cell_angle_beta                 123.2110(10)
_cell_angle_gamma                90
_cell_volume                     6915.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.349
_cell_measurement_theta_min      2.599
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.7414.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0430
-1.00 0.00 -1.00 0.0310
-1.00 0.00 1.00 0.0330
0.00 1.00 0.00 0.0050
0.00 -1.00 0.00 0.0230
1.00 0.00 0.00 0.0090
1.00 0.00 1.00 0.0120
1.00 0.00 -1.00 0.0170

_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_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            80489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_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                6100
_reflns_number_total             7051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.034
_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)+(0.0341P)²+8.3608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C1S(H1S), C2S(H2S), C3S(H3S),
  C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37832(2) 0.37385(2) 0.39218(2) 0.01622(7) Uani 1 1 d . . . . .
P1 P 0.38669(2) 0.53340(4) 0.46613(2) 0.01611(9) Uani 1 1 d . . . . .
P2 P 0.36403(2) 0.49219(4) 0.30093(2) 0.01648(9) Uani 1 1 d . . . . .
N1 N 0.38481(4) 0.24665(14) 0.45809(7) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.37687(5) 0.21800(14) 0.34248(7) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.39432(5) 0.42594(17) 0.53642(8) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.39357(5) 0.28288(17) 0.52208(8) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.40168(5) 0.18854(18) 0.57475(9) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.401664 0.091728 0.567285 0.027 Uiso 1 1 calc R U . . .
C4 C 0.40964(5) 0.23670(19) 0.63709(9) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.415006 0.171787 0.671847 0.029 Uiso 1 1 calc R U . . .
C5 C 0.41001(5) 0.37781(19) 0.65033(9) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.415506 0.408953 0.693428 0.028 Uiso 1 1 calc R U . . .
C6 C 0.40220(5) 0.47179(18) 0.59934(8) 0.0210(3) Uani 1 1 d . . . . .
H6 H 0.402247 0.568304 0.607476 0.025 Uiso 1 1 calc R U . . .
C7 C 0.39298(6) 0.10468(18) 0.44756(9) 0.0258(4) Uani 1 1 d . . . . .
H7A H 0.378029 0.039780 0.460860 0.031 Uiso 1 1 calc R U . . .
H7B H 0.424301 0.085013 0.476659 0.031 Uiso 1 1 calc R U . . .
C8 C 0.37646(5) 0.08542(17) 0.37158(9) 0.0207(3) Uani 1 1 d . . . . .
H8A H 0.395044 0.018693 0.366987 0.025 Uiso 1 1 calc R U . . .
H8B H 0.346734 0.047972 0.346318 0.025 Uiso 1 1 calc R U . . .
C9 C 0.36440(5) 0.22151(17) 0.27457(9) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.35811(5) 0.35351(17) 0.24336(8) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.34773(5) 0.36715(18) 0.17610(9) 0.0211(3) Uani 1 1 d . . . . .
H11 H 0.344339 0.456867 0.156831 0.025 Uiso 1 1 calc R U . . .
C12 C 0.34225(5) 0.25034(19) 0.13666(9) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.335581 0.259460 0.090881 0.028 Uiso 1 1 calc R U . . .
C13 C 0.34675(5) 0.12021(18) 0.16563(9) 0.0237(4) Uani 1 1 d . . . . .
H13 H 0.342437 0.040076 0.138685 0.028 Uiso 1 1 calc R U . . .
C14 C 0.35740(6) 0.10418(18) 0.23305(9) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.359972 0.013862 0.251285 0.028 Uiso 1 1 calc R U . . .
C15 C 0.34062(5) 0.64389(17) 0.44209(8) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.33684(5) 0.77508(18) 0.41412(9) 0.0226(4) Uani 1 1 d . . . . .
H16 H 0.359598 0.810768 0.410967 0.027 Uiso 1 1 calc R U . . .
C17 C 0.29998(6) 0.85400(19) 0.39083(10) 0.0288(4) Uani 1 1 d . . . . .
H17 H 0.297811 0.943902 0.372434 0.035 Uiso 1 1 calc R U . . .
C18 C 0.26641(6) 0.8021(2) 0.39432(10) 0.0292(4) Uani 1 1 d . . . . .
H18 H 0.241221 0.856257 0.378329 0.035 Uiso 1 1 calc R U . . .
C19 C 0.26965(6) 0.6710(2) 0.42122(10) 0.0301(4) Uani 1 1 d . . . . .
H19 H 0.246479 0.635007 0.423183 0.036 Uiso 1 1 calc R U . . .
C20 C 0.30657(5) 0.59203(19) 0.44531(9) 0.0240(4) Uani 1 1 d . . . . .
H20 H 0.308678 0.502521 0.464028 0.029 Uiso 1 1 calc R U . . .
C21 C 0.43229(5) 0.65249(17) 0.50413(8) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.46431(5) 0.63290(17) 0.49053(8) 0.0199(3) Uani 1 1 d . . . . .
H22 H 0.461337 0.560873 0.460202 0.024 Uiso 1 1 calc R U . . .
C23 C 0.50048(5) 0.71796(19) 0.52103(9) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.522097 0.704194 0.511440 0.029 Uiso 1 1 calc R U . . .
C24 C 0.50495(6) 0.8227(2) 0.56538(9) 0.0269(4) Uani 1 1 d . . . . .
H24 H 0.529779 0.880433 0.586494 0.032 Uiso 1 1 calc R U . . .
C25 C 0.47331(6) 0.84381(18) 0.57911(9) 0.0257(4) Uani 1 1 d . . . . .
H25 H 0.476489 0.916006 0.609510 0.031 Uiso 1 1 calc R U . . .
C26 C 0.43705(5) 0.75973(18) 0.54857(9) 0.0220(3) Uani 1 1 d . . . . .
H26 H 0.415358 0.774974 0.557836 0.026 Uiso 1 1 calc R U . . .
C27 C 0.40926(5) 0.59551(17) 0.31456(8) 0.0183(3) Uani 1 1 d . . . . .
C28 C 0.44655(5) 0.52447(19) 0.32987(8) 0.0217(3) Uani 1 1 d . . . . .
H28 H 0.446556 0.426096 0.328333 0.026 Uiso 1 1 calc R U . . .
C29 C 0.48336(6) 0.5976(2) 0.34722(9) 0.0273(4) Uani 1 1 d . . . . .
H29 H 0.508689 0.549172 0.358199 0.033 Uiso 1 1 calc R U . . .
C30 C 0.48336(6) 0.7409(2) 0.34860(9) 0.0306(4) Uani 1 1 d . . . . .
H30 H 0.508509 0.790684 0.359706 0.037 Uiso 1 1 calc R U . . .
C31 C 0.44682(6) 0.8119(2) 0.33384(9) 0.0286(4) Uani 1 1 d . . . . .
H31 H 0.446877 0.910281 0.334593 0.034 Uiso 1 1 calc R U . . .
C32 C 0.40996(6) 0.73957(18) 0.31789(8) 0.0221(4) Uani 1 1 d . . . . .
H32 H 0.385235 0.788605 0.309263 0.027 Uiso 1 1 calc R U . . .
C33 C 0.31621(5) 0.60018(17) 0.25283(8) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.30923(6) 0.69001(18) 0.20001(9) 0.0228(4) Uani 1 1 d . . . . .
H34 H 0.330722 0.700207 0.189903 0.027 Uiso 1 1 calc R U . . .
C35 C 0.27100(6) 0.76407(19) 0.16246(9) 0.0282(4) Uani 1 1 d . . . . .
H35 H 0.266463 0.825245 0.126861 0.034 Uiso 1 1 calc R U . . .
C36 C 0.23943(6) 0.7493(2) 0.17661(9) 0.0299(4) Uani 1 1 d . . . . .
H36 H 0.213140 0.799202 0.150210 0.036 Uiso 1 1 calc R U . . .
C37 C 0.24599(6) 0.6621(2) 0.22902(9) 0.0280(4) Uani 1 1 d . . . . .
H37 H 0.224405 0.653089 0.239009 0.034 Uiso 1 1 calc R U . . .
C38 C 0.28426(5) 0.58750(18) 0.26708(9) 0.0229(4) Uani 1 1 d . . . . .
H38 H 0.288696 0.527522 0.303012 0.028 Uiso 1 1 calc R U . . .
C1S C 0.26146(6) 0.6139(2) 0.02109(9) 0.0289(4) Uani 1 1 d . . . . .
H1S H 0.269362 0.520464 0.035516 0.035 Uiso 1 1 calc R U . . .
C2S C 0.21897(6) 0.6560(2) -0.00869(9) 0.0289(4) Uani 1 1 d . . . . .
H2S H 0.197817 0.591592 -0.014516 0.035 Uiso 1 1 calc R U . . .
C3S C 0.20759(6) 0.7920(2) -0.02983(9) 0.0287(4) Uani 1 1 d . . . . .
H3S H 0.178541 0.820984 -0.050362 0.034 Uiso 1 1 calc R U . . .
C4S C 0.500000 0.6841(3) 0.750000 0.0276(5) Uani 1 2 d S T P . .
H4S H 0.500001 0.585617 0.750001 0.033 Uiso 1 2 calc R U P . .
C5S C 0.53674(6) 0.7564(2) 0.76573(9) 0.0271(4) Uani 1 1 d . . . . .
H5S H 0.561914 0.707349 0.776449 0.033 Uiso 1 1 calc R U . . .
C6S C 0.53673(6) 0.89990(19) 0.76583(9) 0.0266(4) Uani 1 1 d . . . . .
H6S H 0.561929 0.949083 0.776755 0.032 Uiso 1 1 calc R U . . .
C7S C 0.500000 0.9720(3) 0.750000 0.0263(5) Uani 1 2 d S T P . .
H7S H 0.500000 1.070439 0.750001 0.032 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.1930(5) . ?
Co1 P2 2.1932(5) . ?
Co1 N1 1.8669(14) . ?
Co1 N2 1.8754(14) . ?
P1 C1 1.8146(16) . ?
P1 C15 1.8221(16) . ?
P1 C21 1.8224(17) . ?
P2 C10 1.8140(16) . ?
P2 C27 1.8231(16) . ?
P2 C33 1.8175(17) . ?
N1 C2 1.375(2) . ?
N1 C7 1.452(2) . ?
N2 C8 1.450(2) . ?
N2 C9 1.373(2) . ?
C1 C2 1.417(2) . ?
C1 C6 1.390(2) . ?
C2 C3 1.414(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.419(2) . ?
C9 C14 1.413(2) . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C20 1.397(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(2) . ?
C21 C26 1.399(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(2) . ?
C27 C32 1.392(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(2) . ?
C33 C38 1.397(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(2) . ?
C38 H38 0.9500 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.389(3) . ?
C1S C3S 1.388(3) 7_565 ?
C2S H2S 0.9500 . ?
C2S C3S 1.383(3) . ?
C3S H3S 0.9500 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.389(2) . ?
C4S C5S 1.389(2) 2_656 ?
C5S H5S 0.9500 . ?
C5S C6S 1.385(3) . ?
C6S H6S 0.9500 . ?
C6S C7S 1.387(2) . ?
C7S H7S 0.9500 . ?

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
P1 Co1 P2 103.936(18) . . ?
N1 Co1 P1 85.71(4) . . ?
N1 Co1 P2 169.32(5) . . ?
N1 Co1 N2 85.44(6) . . ?
N2 Co1 P1 170.07(5) . . ?
N2 Co1 P2 85.27(4) . . ?
C1 P1 Co1 100.55(6) . . ?
C1 P1 C15 105.54(7) . . ?
C1 P1 C21 106.27(7) . . ?
C15 P1 Co1 117.66(5) . . ?
C15 P1 C21 104.13(8) . . ?
C21 P1 Co1 121.09(5) . . ?
C10 P2 Co1 100.95(6) . . ?
C10 P2 C27 105.10(7) . . ?
C10 P2 C33 106.77(7) . . ?
C27 P2 Co1 113.80(5) . . ?
C33 P2 Co1 121.87(5) . . ?
C33 P2 C27 106.73(8) . . ?
C2 N1 Co1 124.06(11) . . ?
C2 N1 C7 118.18(14) . . ?
C7 N1 Co1 115.41(11) . . ?
C8 N2 Co1 115.31(11) . . ?
C9 N2 Co1 124.03(11) . . ?
C9 N2 C8 118.04(14) . . ?
C2 C1 P1 111.96(12) . . ?
C6 C1 P1 126.56(13) . . ?
C6 C1 C2 121.41(15) . . ?
N1 C2 C1 117.55(14) . . ?
N1 C2 C3 125.18(15) . . ?
C3 C2 C1 117.27(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.27(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.84(16) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.68(16) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.53(16) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.64(14) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 109.15(13) . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C10 117.54(14) . . ?
N2 C9 C14 125.35(15) . . ?
C14 C9 C10 117.12(15) . . ?
C9 C10 P2 111.65(12) . . ?
C11 C10 P2 126.85(13) . . ?
C11 C10 C9 121.48(15) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.53(16) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.67(16) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.73(16) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.39(16) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 120.84(12) . . ?
C16 C15 C20 119.08(15) . . ?
C20 C15 P1 119.78(13) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.39(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.23(17) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.80(17) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.35(17) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.14(17) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P1 118.92(12) . . ?
C22 C21 C26 118.95(15) . . ?
C26 C21 P1 122.08(12) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.52(16) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.87(16) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.23(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.14(16) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.27(15) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 P2 117.48(13) . . ?
C32 C27 P2 122.91(13) . . ?
C32 C27 C28 119.23(15) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.09(17) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.23(17) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.10(17) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.23(17) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.08(16) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P2 122.74(13) . . ?
C38 C33 P2 118.25(13) . . ?
C38 C33 C34 118.93(15) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.14(16) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.29(17) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.30(17) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.85(17) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.48(16) . . ?
C37 C38 H38 119.8 . . ?
C2S C1S H1S 119.9 . . ?
C3S C1S H1S 119.9 7_565 . ?
C3S C1S C2S 120.15(18) 7_565 . ?
C1S C2S H2S 120.1 . . ?
C3S C2S C1S 119.72(18) . . ?
C3S C2S H2S 120.1 . . ?
C1S C3S H3S 119.9 7_565 . ?
C2S C3S C1S 120.13(17) . 7_565 ?
C2S C3S H3S 119.9 . . ?
C5S C4S H4S 120.2 . . ?
C5S C4S H4S 120.2 2_656 . ?
C5S C4S C5S 119.7(2) . 2_656 ?
C4S C5S H5S 119.9 . . ?
C6S C5S C4S 120.13(18) . . ?
C6S C5S H5S 119.9 . . ?
C5S C6S H6S 119.9 . . ?
C5S C6S C7S 120.14(18) . . ?
C7S C6S H6S 119.9 . . ?
C6S C7S C6S 119.8(2) 2_656 . ?
C6S C7S H7S 120.1 2_656 . ?
C6S C7S H7S 120.1 . . ?

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 P1 C1 C2 1.50(12) . . . . ?
Co1 P1 C1 C6 178.47(13) . . . . ?
Co1 P1 C15 C16 -97.77(14) . . . . ?
Co1 P1 C15 C20 75.95(14) . . . . ?
Co1 P1 C21 C22 -5.92(16) . . . . ?
Co1 P1 C21 C26 176.53(11) . . . . ?
Co1 P2 C10 C9 -0.11(12) . . . . ?
Co1 P2 C10 C11 178.39(14) . . . . ?
Co1 P2 C27 C28 62.97(13) . . . . ?
Co1 P2 C27 C32 -109.80(13) . . . . ?
Co1 P2 C33 C34 171.65(12) . . . . ?
Co1 P2 C33 C38 -11.59(16) . . . . ?
Co1 N1 C2 C1 5.2(2) . . . . ?
Co1 N1 C2 C3 -175.21(12) . . . . ?
Co1 N1 C7 C8 -22.74(18) . . . . ?
Co1 N2 C8 C7 -19.77(18) . . . . ?
Co1 N2 C9 C10 9.2(2) . . . . ?
Co1 N2 C9 C14 -171.01(13) . . . . ?
P1 Co1 N1 C2 -3.20(12) . . . . ?
P1 Co1 N1 C7 -165.41(12) . . . . ?
P1 C1 C2 N1 -3.91(19) . . . . ?
P1 C1 C2 C3 176.42(12) . . . . ?
P1 C1 C6 C5 -176.08(13) . . . . ?
P1 C15 C16 C17 174.81(14) . . . . ?
P1 C15 C20 C19 -174.18(14) . . . . ?
P1 C21 C22 C23 -177.18(13) . . . . ?
P1 C21 C26 C25 176.78(13) . . . . ?
P2 Co1 N1 C2 -158.09(18) . . . . ?
P2 Co1 N1 C7 39.7(3) . . . . ?
P2 Co1 N2 C8 -168.50(12) . . . . ?
P2 Co1 N2 C9 -7.30(13) . . . . ?
P2 C10 C11 C12 -176.93(13) . . . . ?
P2 C27 C28 C29 -173.84(13) . . . . ?
P2 C27 C32 C31 174.91(13) . . . . ?
P2 C33 C34 C35 176.34(13) . . . . ?
P2 C33 C38 C37 -176.37(13) . . . . ?
N1 Co1 N2 C8 6.22(12) . . . . ?
N1 Co1 N2 C9 167.42(14) . . . . ?
N1 C2 C3 C4 -179.21(15) . . . . ?
N1 C7 C8 N2 26.1(2) . . . . ?
N2 Co1 N1 C2 172.29(14) . . . . ?
N2 Co1 N1 C7 10.09(12) . . . . ?
N2 C9 C10 P2 -4.88(19) . . . . ?
N2 C9 C10 C11 176.53(15) . . . . ?
N2 C9 C14 C13 -176.95(16) . . . . ?
C1 P1 C15 C16 151.10(14) . . . . ?
C1 P1 C15 C20 -35.17(15) . . . . ?
C1 P1 C21 C22 107.59(14) . . . . ?
C1 P1 C21 C26 -69.96(15) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 N1 C7 C8 173.96(14) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C6 C1 C2 N1 178.94(14) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C7 N1 C2 C1 166.90(15) . . . . ?
C7 N1 C2 C3 -13.5(2) . . . . ?
C8 N2 C9 C10 169.91(14) . . . . ?
C8 N2 C9 C14 -10.3(2) . . . . ?
C9 N2 C8 C7 177.85(14) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 P2 C27 C28 -46.55(14) . . . . ?
C10 P2 C27 C32 140.68(14) . . . . ?
C10 P2 C33 C34 -73.45(15) . . . . ?
C10 P2 C33 C38 103.31(14) . . . . ?
C10 C9 C14 C13 2.9(2) . . . . ?
C10 C11 C12 C13 0.9(2) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C14 C9 C10 P2 175.30(12) . . . . ?
C14 C9 C10 C11 -3.3(2) . . . . ?
C15 P1 C1 C2 124.32(12) . . . . ?
C15 P1 C1 C6 -58.72(16) . . . . ?
C15 P1 C21 C22 -141.23(13) . . . . ?
C15 P1 C21 C26 41.23(15) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
C21 P1 C1 C2 -125.49(12) . . . . ?
C21 P1 C1 C6 51.48(16) . . . . ?
C21 P1 C15 C16 39.39(15) . . . . ?
C21 P1 C15 C20 -146.89(14) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C21 C26 C25 -0.8(2) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C26 C21 C22 C23 0.4(2) . . . . ?
C27 P2 C10 C9 118.45(12) . . . . ?
C27 P2 C10 C11 -63.05(16) . . . . ?
C27 P2 C33 C34 38.56(16) . . . . ?
C27 P2 C33 C38 -144.68(13) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C28 C27 C32 C31 2.3(2) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C27 -2.1(3) . . . . ?
C32 C27 C28 C29 -0.8(2) . . . . ?
C33 P2 C10 C9 -128.43(12) . . . . ?
C33 P2 C10 C11 50.07(16) . . . . ?
C33 P2 C27 C28 -159.71(12) . . . . ?
C33 P2 C27 C32 27.53(16) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C33 C38 C37 0.5(2) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C36 C37 C38 C33 0.1(3) . . . . ?
C38 C33 C34 C35 -0.4(2) . . . . ?
C1S C2S C3S C1S -0.2(3) . . . 7_565 ?
C3S C1S C2S C3S 0.2(3) 7_565 . . . ?
C4S C5S C6S C7S -0.2(2) . . . . ?
C5S C4S C5S C6S 0.10(12) 2_656 . . . ?
C5S C6S C7S C6S 0.10(12) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene, pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_JM-169
_database_code_depnum_ccdc_archive 'CCDC 2354343'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Co N2 P2, 2(F6 P), C4 H8 O'
_chemical_formula_sum            'C42 H38 Co F12 N2 O P4'
_chemical_formula_weight         997.55
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.4595(4)
_cell_length_b                   14.3076(4)
_cell_length_c                   18.6069(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4115.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.180
_cell_measurement_theta_min      2.611
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8928.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0460
1.00 1.00 -1.00 0.0670
1.00 0.00 0.00 0.0730
0.00 0.00 1.00 0.0240
0.00 0.00 -1.00 0.0680
0.00 1.00 1.00 0.0090
0.00 -1.00 0.00 0.0180
0.00 1.00 0.00 0.0330
0.00 1.00 -1.00 0.0460
0.00 -1.00 1.00 0.0210
-1.00 -1.00 0.00 0.0250
-1.00 1.00 -1.00 0.0520
-1.00 -1.00 1.00 0.0200
-1.00 1.00 1.00 0.0150
-1.00 0.00 0.00 0.0330

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.189
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7705
_reflns_number_total             8426
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.061(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.052
_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)+(0.0324P)²+1.8745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.939(14)
 0.061(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.62909(3) 0.61361(3) 0.50214(3) 0.01778(10) Uani 1 1 d . . . . .
P1 P 0.63719(6) 0.71312(6) 0.41188(5) 0.01753(18) Uani 1 1 d . . . . .
P2 P 0.59970(6) 0.70177(6) 0.59657(5) 0.01896(18) Uani 1 1 d . . . . .
N1 N 0.6435(2) 0.5161(2) 0.43107(17) 0.0212(6) Uani 1 1 d . . . . .
N2 N 0.62095(18) 0.5087(2) 0.56646(17) 0.0213(7) Uani 1 1 d . . . . .
C1 C 0.6591(2) 0.6306(2) 0.33941(19) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.6578(2) 0.5359(2) 0.3573(2) 0.0215(7) Uani 1 1 d . . . . .
C3 C 0.6704(2) 0.4677(3) 0.3049(2) 0.0269(8) Uani 1 1 d . . . . .
H3 H 0.669004 0.403255 0.317050 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6851(2) 0.4957(3) 0.2347(2) 0.0291(9) Uani 1 1 d . . . . .
H4 H 0.694048 0.449808 0.198552 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6869(2) 0.5898(3) 0.2161(2) 0.0279(8) Uani 1 1 d . . . . .
H5 H 0.696848 0.607733 0.167682 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6741(2) 0.6571(3) 0.26820(19) 0.0238(8) Uani 1 1 d . . . . .
H6 H 0.675485 0.721473 0.255623 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6412(3) 0.4330(3) 0.4577(2) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.647934 0.378468 0.429102 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6275(3) 0.4292(3) 0.5347(2) 0.0298(9) Uani 1 1 d . . . . .
H8 H 0.623704 0.371764 0.560090 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6020(2) 0.5192(3) 0.6410(2) 0.0224(7) Uani 1 1 d . . . . .
C10 C 0.5879(2) 0.6106(2) 0.66412(19) 0.0212(7) Uani 1 1 d . . . . .
C11 C 0.5655(2) 0.6267(3) 0.7360(2) 0.0273(8) Uani 1 1 d . . . . .
H11 H 0.554526 0.688480 0.752252 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5593(3) 0.5524(3) 0.7831(2) 0.0322(9) Uani 1 1 d . . . . .
H12 H 0.544305 0.563211 0.831954 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5748(3) 0.4628(3) 0.7596(2) 0.0341(9) Uani 1 1 d . . . . .
H13 H 0.571348 0.412438 0.792740 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5953(3) 0.4445(3) 0.6887(2) 0.0316(9) Uani 1 1 d . . . . .
H14 H 0.604594 0.382263 0.672761 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7251(2) 0.7965(2) 0.41135(18) 0.0191(7) Uani 1 1 d . . . . .
C16 C 0.8077(2) 0.7650(2) 0.39363(19) 0.0226(7) Uani 1 1 d . . . . .
H16 H 0.816156 0.702412 0.378054 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8776(2) 0.8254(3) 0.3988(2) 0.0268(8) Uani 1 1 d . . . . .
H17 H 0.934115 0.803759 0.387772 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8651(2) 0.9166(3) 0.4200(2) 0.0269(8) Uani 1 1 d . . . . .
H18 H 0.913120 0.957923 0.422559 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7831(2) 0.9487(3) 0.4376(2) 0.0255(8) Uani 1 1 d . . . . .
H19 H 0.775069 1.011851 0.451998 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7132(2) 0.8887(2) 0.43415(19) 0.0216(7) Uani 1 1 d . . . . .
H20 H 0.657156 0.909988 0.447225 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5403(2) 0.7751(2) 0.38539(18) 0.0193(7) Uani 1 1 d . . . . .
C22 C 0.4612(2) 0.7384(3) 0.4064(2) 0.0247(8) Uani 1 1 d . . . . .
H22 H 0.459402 0.684395 0.435993 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3847(2) 0.7802(3) 0.3844(2) 0.0303(9) Uani 1 1 d . . . . .
H23 H 0.330639 0.754210 0.398116 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3875(2) 0.8601(3) 0.3423(2) 0.0285(8) Uani 1 1 d . . . . .
H24 H 0.335170 0.888979 0.327276 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4665(2) 0.8979(3) 0.3220(2) 0.0274(8) Uani 1 1 d . . . . .
H25 H 0.468121 0.953435 0.294039 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5430(2) 0.8550(2) 0.34235(19) 0.0236(8) Uani 1 1 d . . . . .
H26 H 0.596991 0.879799 0.327113 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4967(2) 0.7621(2) 0.59409(19) 0.0211(7) Uani 1 1 d . . . . .
C28 C 0.4211(2) 0.7131(3) 0.6081(2) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.423833 0.649380 0.622249 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3414(3) 0.7570(3) 0.6015(2) 0.0331(9) Uani 1 1 d . . . . .
H29 H 0.289676 0.723597 0.611372 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3377(3) 0.8496(3) 0.5806(2) 0.0343(9) Uani 1 1 d . . . . .
H30 H 0.283210 0.879737 0.575867 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4127(3) 0.8982(3) 0.5665(2) 0.0321(9) Uani 1 1 d . . . . .
H31 H 0.409593 0.961894 0.552389 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4929(2) 0.8550(3) 0.5726(2) 0.0264(8) Uani 1 1 d . . . . .
H32 H 0.544445 0.888624 0.562302 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6779(2) 0.7851(2) 0.63065(19) 0.0200(7) Uani 1 1 d . . . . .
C34 C 0.6584(2) 0.8417(2) 0.6907(2) 0.0236(7) Uani 1 1 d . . . . .
H34 H 0.603196 0.837741 0.712928 0.028 Uiso 1 1 calc R U . . .
C35 C 0.7205(2) 0.9032(3) 0.7169(2) 0.0267(8) Uani 1 1 d . . . . .
H35 H 0.707786 0.940656 0.757735 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8003(2) 0.9104(3) 0.6843(2) 0.0262(8) Uani 1 1 d . . . . .
H36 H 0.841936 0.953379 0.702112 0.031 Uiso 1 1 calc R U . . .
C37 C 0.8197(2) 0.8546(3) 0.6254(2) 0.0285(8) Uani 1 1 d . . . . .
H37 H 0.874876 0.859576 0.603192 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7594(2) 0.7917(2) 0.5986(2) 0.0232(7) Uani 1 1 d . . . . .
H38 H 0.773476 0.753265 0.558606 0.028 Uiso 1 1 calc R U . . .
P3 P 0.87522(6) 0.52998(6) 0.50264(7) 0.02586(19) Uani 1 1 d . . . . .
F1 F 0.79313(15) 0.60046(15) 0.51056(15) 0.0382(6) Uani 1 1 d . . . . .
F2 F 0.92908(17) 0.60707(18) 0.46165(17) 0.0518(7) Uani 1 1 d . . . . .
F3 F 0.83747(17) 0.4939(3) 0.42965(16) 0.0668(10) Uani 1 1 d . . . . .
F4 F 0.82082(18) 0.4546(2) 0.5449(2) 0.0709(11) Uani 1 1 d . . . . .
F5 F 0.91372(18) 0.5663(3) 0.57570(15) 0.0696(10) Uani 1 1 d . . . . .
F6 F 0.95602(14) 0.45925(16) 0.49558(18) 0.0486(7) Uani 1 1 d . . . . .
P4 P 0.12528(6) 0.83722(7) 0.32314(6) 0.0249(2) Uani 1 1 d . . . . .
F7 F 0.19050(14) 0.82288(19) 0.38918(13) 0.0434(6) Uani 1 1 d . . . . .
F8 F 0.06611(14) 0.90177(16) 0.37328(13) 0.0338(5) Uani 1 1 d . . . . .
F9 F 0.17889(15) 0.92645(17) 0.29803(14) 0.0428(6) Uani 1 1 d . . . . .
F10 F 0.07194(15) 0.74669(16) 0.35006(15) 0.0410(6) Uani 1 1 d . . . . .
F11 F 0.18503(17) 0.77178(19) 0.27490(14) 0.0469(7) Uani 1 1 d . . . . .
F12 F 0.05860(17) 0.8511(2) 0.25913(14) 0.0479(7) Uani 1 1 d . . . . .
O1S O 0.62077(19) 0.23171(19) 0.59683(16) 0.0367(7) Uani 1 1 d . . . . .
C1S C 0.5698(3) 0.1948(3) 0.5384(2) 0.0450(11) Uani 1 1 d . . . . .
H1SA H 0.594189 0.213601 0.491359 0.054 Uiso 1 1 calc R U . . .
H1SB H 0.509146 0.216502 0.541440 0.054 Uiso 1 1 calc R U . . .
C2S C 0.5755(3) 0.0899(3) 0.5486(3) 0.0423(11) Uani 1 1 d . . . . .
H2SA H 0.629243 0.064415 0.527345 0.051 Uiso 1 1 calc R U . . .
H2SB H 0.525041 0.057810 0.526966 0.051 Uiso 1 1 calc R U . . .
C3S C 0.5756(4) 0.0801(3) 0.6299(3) 0.0461(12) Uani 1 1 d . . . . .
H3SA H 0.517355 0.063048 0.647772 0.055 Uiso 1 1 calc R U . . .
H3SB H 0.617446 0.031849 0.645473 0.055 Uiso 1 1 calc R U . . .
C4S C 0.6018(4) 0.1751(3) 0.6569(3) 0.0569(15) Uani 1 1 d . . . . .
H4SA H 0.554235 0.203101 0.685210 0.068 Uiso 1 1 calc R U . . .
H4SB H 0.653351 0.169690 0.688172 0.068 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 P1 2.2053(10) . ?
Co1 P2 2.2101(10) . ?
Co1 N1 1.935(3) . ?
Co1 N2 1.924(3) . ?
P1 C1 1.824(4) . ?
P1 C15 1.809(3) . ?
P1 C21 1.809(3) . ?
P2 C10 1.820(4) . ?
P2 C27 1.812(3) . ?
P2 C33 1.813(3) . ?
N1 C2 1.420(5) . ?
N1 C7 1.289(5) . ?
N2 C8 1.286(5) . ?
N2 C9 1.426(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.450(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.400(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C20 1.398(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 C26 1.396(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 C32 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.412(5) . ?
C33 C38 1.396(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C38 H38 0.9500 . ?
P3 F1 1.628(2) . ?
P3 F2 1.579(3) . ?
P3 F3 1.566(3) . ?
P3 F4 1.578(3) . ?
P3 F5 1.573(3) . ?
P3 F6 1.613(2) . ?
P4 F7 1.603(2) . ?
P4 F8 1.600(2) . ?
P4 F9 1.592(2) . ?
P4 F10 1.615(2) . ?
P4 F11 1.592(3) . ?
P4 F12 1.588(3) . ?
O1S C1S 1.443(5) . ?
O1S C4S 1.411(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.515(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.520(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.504(7) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 104.40(3) . . ?
N1 Co1 P1 86.47(10) . . ?
N1 Co1 P2 168.07(10) . . ?
N2 Co1 P1 168.87(10) . . ?
N2 Co1 P2 86.40(10) . . ?
N2 Co1 N1 82.54(12) . . ?
C1 P1 Co1 98.96(12) . . ?
C15 P1 Co1 118.20(11) . . ?
C15 P1 C1 106.43(16) . . ?
C15 P1 C21 107.32(16) . . ?
C21 P1 Co1 118.49(12) . . ?
C21 P1 C1 105.65(15) . . ?
C10 P2 Co1 99.25(12) . . ?
C27 P2 Co1 115.62(12) . . ?
C27 P2 C10 105.71(16) . . ?
C27 P2 C33 106.39(16) . . ?
C33 P2 Co1 121.07(12) . . ?
C33 P2 C10 107.24(16) . . ?
C2 N1 Co1 122.3(2) . . ?
C7 N1 Co1 113.5(3) . . ?
C7 N1 C2 124.1(3) . . ?
C8 N2 Co1 113.5(3) . . ?
C8 N2 C9 123.8(3) . . ?
C9 N2 Co1 122.4(2) . . ?
C2 C1 P1 116.7(3) . . ?
C2 C1 C6 119.5(3) . . ?
C6 C1 P1 123.8(3) . . ?
C1 C2 N1 115.3(3) . . ?
C3 C2 N1 124.0(3) . . ?
C3 C2 C1 120.8(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
N1 C7 H7 122.6 . . ?
N1 C7 C8 114.7(4) . . ?
C8 C7 H7 122.6 . . ?
N2 C8 C7 115.7(4) . . ?
N2 C8 H8 122.2 . . ?
C7 C8 H8 122.2 . . ?
C10 C9 N2 115.6(3) . . ?
C14 C9 N2 123.6(3) . . ?
C14 C9 C10 120.8(4) . . ?
C9 C10 P2 116.3(3) . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 P2 124.5(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 H14 120.7 . . ?
C13 C14 C9 118.7(4) . . ?
C13 C14 H14 120.7 . . ?
C16 C15 P1 118.5(3) . . ?
C16 C15 C20 119.9(3) . . ?
C20 C15 P1 121.4(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 117.9(3) . . ?
C22 C21 C26 119.8(3) . . ?
C26 C21 P1 122.2(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 P2 119.7(3) . . ?
C28 C27 C32 120.1(3) . . ?
C32 C27 P2 120.0(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 119.1(4) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 P2 120.7(3) . . ?
C38 C33 P2 119.8(3) . . ?
C38 C33 C34 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.7(3) . . ?
C37 C38 H38 120.1 . . ?
F2 P3 F1 91.26(14) . . ?
F2 P3 F6 89.46(15) . . ?
F3 P3 F1 89.56(15) . . ?
F3 P3 F2 90.46(19) . . ?
F3 P3 F4 90.5(2) . . ?
F3 P3 F5 179.62(19) . . ?
F3 P3 F6 90.63(17) . . ?
F4 P3 F1 87.87(14) . . ?
F4 P3 F2 178.7(2) . . ?
F4 P3 F6 91.40(14) . . ?
F5 P3 F1 90.68(16) . . ?
F5 P3 F2 89.2(2) . . ?
F5 P3 F4 89.8(2) . . ?
F5 P3 F6 89.13(17) . . ?
F6 P3 F1 179.25(17) . . ?
F7 P4 F10 88.89(14) . . ?
F8 P4 F7 89.22(14) . . ?
F8 P4 F10 89.44(13) . . ?
F9 P4 F7 90.01(14) . . ?
F9 P4 F8 90.33(14) . . ?
F9 P4 F10 178.88(16) . . ?
F9 P4 F11 90.24(15) . . ?
F11 P4 F7 89.54(14) . . ?
F11 P4 F8 178.64(16) . . ?
F11 P4 F10 89.97(14) . . ?
F12 P4 F7 178.50(15) . . ?
F12 P4 F8 89.67(14) . . ?
F12 P4 F9 91.01(15) . . ?
F12 P4 F10 90.08(15) . . ?
F12 P4 F11 91.56(16) . . ?
C4S O1S C1S 105.8(3) . . ?
O1S C1S H1SA 111.0 . . ?
O1S C1S H1SB 111.0 . . ?
O1S C1S C2S 103.7(4) . . ?
H1SA C1S H1SB 109.0 . . ?
C2S C1S H1SA 111.0 . . ?
C2S C1S H1SB 111.0 . . ?
C1S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C1S C2S C3S 102.5(4) . . ?
H2SA C2S H2SB 109.2 . . ?
C3S C2S H2SA 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
C2S C3S H3SA 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
C4S C3S C2S 104.4(4) . . ?
C4S C3S H3SA 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
O1S C4S C3S 108.1(4) . . ?
O1S C4S H4SA 110.1 . . ?
O1S C4S H4SB 110.1 . . ?
C3S C4S H4SA 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
H4SA C4S H4SB 108.4 . . ?

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 P1 C1 C2 4.8(3) . . . . ?
Co1 P1 C1 C6 -177.3(3) . . . . ?
Co1 P1 C15 C16 74.9(3) . . . . ?
Co1 P1 C15 C20 -99.5(3) . . . . ?
Co1 P1 C21 C22 -19.6(3) . . . . ?
Co1 P1 C21 C26 163.4(2) . . . . ?
Co1 P2 C10 C9 1.9(3) . . . . ?
Co1 P2 C10 C11 -177.7(3) . . . . ?
Co1 P2 C27 C28 76.8(3) . . . . ?
Co1 P2 C27 C32 -98.1(3) . . . . ?
Co1 P2 C33 C34 179.5(2) . . . . ?
Co1 P2 C33 C38 -2.3(3) . . . . ?
Co1 N1 C2 C1 -1.1(4) . . . . ?
Co1 N1 C2 C3 178.5(3) . . . . ?
Co1 N1 C7 C8 0.6(5) . . . . ?
Co1 N2 C8 C7 1.0(4) . . . . ?
Co1 N2 C9 C10 1.3(4) . . . . ?
Co1 N2 C9 C14 179.6(3) . . . . ?
P1 C1 C2 N1 -3.0(4) . . . . ?
P1 C1 C2 C3 177.4(3) . . . . ?
P1 C1 C6 C5 -177.5(3) . . . . ?
P1 C15 C16 C17 -174.4(3) . . . . ?
P1 C15 C20 C19 175.6(3) . . . . ?
P1 C21 C22 C23 -176.6(3) . . . . ?
P1 C21 C26 C25 178.1(3) . . . . ?
P2 C10 C11 C12 -179.2(3) . . . . ?
P2 C27 C28 C29 -175.6(3) . . . . ?
P2 C27 C32 C31 175.7(3) . . . . ?
P2 C33 C34 C35 178.2(3) . . . . ?
P2 C33 C38 C37 -179.1(3) . . . . ?
N1 C2 C3 C4 -179.0(3) . . . . ?
N1 C7 C8 N2 -1.1(6) . . . . ?
N2 C9 C10 P2 -2.2(4) . . . . ?
N2 C9 C10 C11 177.4(3) . . . . ?
N2 C9 C14 C13 -178.6(4) . . . . ?
C1 P1 C15 C16 -35.1(3) . . . . ?
C1 P1 C15 C20 150.5(3) . . . . ?
C1 P1 C21 C22 90.1(3) . . . . ?
C1 P1 C21 C26 -86.9(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 N1 C7 C8 178.8(3) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C6 C1 C2 N1 179.0(3) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C7 N1 C2 C1 -179.2(4) . . . . ?
C7 N1 C2 C3 0.4(6) . . . . ?
C8 N2 C9 C10 -173.1(3) . . . . ?
C8 N2 C9 C14 5.2(6) . . . . ?
C9 N2 C8 C7 175.9(3) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 P2 C27 C28 -31.9(3) . . . . ?
C10 P2 C27 C32 153.2(3) . . . . ?
C10 P2 C33 C34 -68.0(3) . . . . ?
C10 P2 C33 C38 110.2(3) . . . . ?
C10 C9 C14 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C9 1.4(6) . . . . ?
C14 C9 C10 P2 179.5(3) . . . . ?
C14 C9 C10 C11 -0.9(5) . . . . ?
C15 P1 C1 C2 127.8(3) . . . . ?
C15 P1 C1 C6 -54.2(3) . . . . ?
C15 P1 C21 C22 -156.7(3) . . . . ?
C15 P1 C21 C26 26.3(3) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C15 C20 C19 1.3(5) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C15 -1.5(5) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
C21 P1 C1 C2 -118.3(3) . . . . ?
C21 P1 C1 C6 59.6(3) . . . . ?
C21 P1 C15 C16 -147.9(3) . . . . ?
C21 P1 C15 C20 37.7(3) . . . . ?
C21 C22 C23 C24 -1.2(6) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C24 C25 C26 C21 -2.1(6) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C27 P2 C10 C9 122.0(3) . . . . ?
C27 P2 C10 C11 -57.6(3) . . . . ?
C27 P2 C33 C34 44.8(3) . . . . ?
C27 P2 C33 C38 -137.0(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C27 C32 C31 0.9(5) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C31 C32 C27 -0.7(6) . . . . ?
C32 C27 C28 C29 -0.7(6) . . . . ?
C33 P2 C10 C9 -124.8(3) . . . . ?
C33 P2 C10 C11 55.6(3) . . . . ?
C33 P2 C27 C28 -145.7(3) . . . . ?
C33 P2 C27 C32 39.4(3) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C34 C33 C38 C37 -0.9(5) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 C33 0.7(6) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
O1S C1S C2S C3S 35.9(5) . . . . ?
C1S O1S C4S C3S 27.0(6) . . . . ?
C1S C2S C3S C4S -19.5(6) . . . . ?
C2S C3S C4S O1S -3.7(6) . . . . ?
C4S O1S C1S C2S -39.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.939(14)
2 0.061(14)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_JM-142
_database_code_depnum_ccdc_archive 'CCDC 2354344'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 Co K N2 O6 P2, C6 H6'
_chemical_formula_sum            'C56 H60 Co K N2 O6 P2'
_chemical_formula_weight         1017.03
_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'
K K 0.2009 0.2494 '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                   11.1913(4)
_cell_length_b                   13.9843(6)
_cell_length_c                   17.7609(8)
_cell_angle_alpha                76.6020(10)
_cell_angle_beta                 83.3960(10)
_cell_angle_gamma                67.3580(10)
_cell_volume                     2494.55(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.404
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8939.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            120957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_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                7751
_reflns_number_total             10186
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10186
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.033
_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)+(0.0421P)²+2.0222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(K1) = Uanis(K1B)
3. Rigid body (RIGU) restrains
 O1, O2, C39, C39B, C40, C40B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(K1B)=1-FVAR(2)
 Sof(K1)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39B(H39C,H39D), C40(H40A,H40B), C40B(H40C,H40D), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C1S(H1S), C2S(H2S),
  C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56394(3) 0.23025(2) 0.69453(2) 0.02100(8) Uani 1 1 d . . . . .
K1 K 0.87198(6) 0.44196(4) 0.55852(3) 0.03279(16) Uani 0.9411(12) 1 d . . P A 1
K1B K 0.7909(10) 0.4321(7) 0.5368(5) 0.03279(16) Uani 0.0589(12) 1 d . . P A 2
P1 P 0.60678(6) 0.06855(5) 0.69693(3) 0.02252(13) Uani 1 1 d . . . . .
P2 P 0.50415(6) 0.25270(5) 0.80865(3) 0.02239(13) Uani 1 1 d . . . . .
O1 O 0.87474(18) 0.54021(15) 0.40164(11) 0.0404(4) Uani 1 1 d . . . . .
O2 O 0.75682(18) 0.67106(15) 0.51340(11) 0.0405(4) Uani 1 1 d . . . . .
O3 O 0.71662(17) 0.55537(14) 0.65858(10) 0.0347(4) Uani 1 1 d . . . . .
O4 O 0.91328(16) 0.36174(14) 0.71773(10) 0.0352(4) Uani 1 1 d . . . . .
O5 O 0.98206(16) 0.22653(14) 0.60442(10) 0.0342(4) Uani 1 1 d . . . . .
O6 O 0.92868(17) 0.31927(14) 0.44706(11) 0.0387(4) Uani 1 1 d . . . . .
N1 N 0.61829(19) 0.23840(15) 0.58873(11) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.52873(18) 0.37763(15) 0.66998(11) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.6377(2) 0.06217(18) 0.59460(13) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.6473(2) 0.15702(18) 0.54966(14) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.6830(2) 0.1602(2) 0.47064(14) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.697423 0.220381 0.440017 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6973(2) 0.0759(2) 0.43746(15) 0.0352(6) Uani 1 1 d . . . . .
H4 H 0.719479 0.079789 0.383877 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6797(3) -0.0143(2) 0.48089(15) 0.0364(6) Uani 1 1 d . . . . .
H5 H 0.686176 -0.070234 0.456949 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6525(2) -0.0214(2) 0.56015(15) 0.0319(6) Uani 1 1 d . . . . .
H6 H 0.643945 -0.083987 0.590816 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6130(2) 0.33932(19) 0.55040(14) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.642486 0.353957 0.498244 0.034 Uiso 1 1 calc R U . A 2
C8 C 0.5627(2) 0.41409(19) 0.59364(14) 0.0286(5) Uani 1 1 d . . . . .
H8 H 0.551212 0.486141 0.573687 0.034 Uiso 1 1 calc R U . A 2
C9 C 0.4627(2) 0.44521(18) 0.71925(14) 0.0251(5) Uani 1 1 d . . . . .
C10 C 0.4407(2) 0.39686(18) 0.79638(14) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.3734(2) 0.4579(2) 0.85005(16) 0.0347(6) Uani 1 1 d . . . . .
H11 H 0.359700 0.424327 0.901463 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3255(3) 0.5684(2) 0.82924(16) 0.0370(6) Uani 1 1 d . . . . .
H12 H 0.279550 0.610231 0.866071 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3464(2) 0.6159(2) 0.75382(16) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.313302 0.690977 0.739179 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4142(2) 0.55683(19) 0.69948(16) 0.0303(5) Uani 1 1 d . . . . .
H14 H 0.428254 0.591527 0.648496 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4942(2) -0.00033(18) 0.73128(13) 0.0248(5) Uani 1 1 d . . . . .
C16 C 0.3633(2) 0.05971(19) 0.74111(14) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.334765 0.134727 0.730908 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2740(2) 0.0113(2) 0.76564(15) 0.0320(6) Uani 1 1 d . . . . .
H17 H 0.185135 0.053339 0.771944 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3141(2) -0.0982(2) 0.78096(14) 0.0311(5) Uani 1 1 d . . . . .
H18 H 0.252951 -0.131189 0.797587 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4435(2) -0.1587(2) 0.77186(15) 0.0320(6) Uani 1 1 d . . . . .
H19 H 0.471376 -0.233735 0.782571 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5330(2) -0.11080(19) 0.74716(14) 0.0288(5) Uani 1 1 d . . . . .
H20 H 0.621734 -0.153383 0.740943 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7579(2) -0.03059(18) 0.74183(14) 0.0263(5) Uani 1 1 d . . . . .
C22 C 0.8747(2) -0.05568(19) 0.69945(16) 0.0320(6) Uani 1 1 d . . . . .
H22 H 0.875089 -0.025804 0.645666 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9904(3) -0.1234(2) 0.73418(17) 0.0399(6) Uani 1 1 d . . . . .
H23 H 1.069014 -0.138981 0.704266 0.048 Uiso 1 1 calc R U . . .
C24 C 0.9916(3) -0.1683(2) 0.81236(17) 0.0397(6) Uani 1 1 d . . . . .
H24 H 1.070717 -0.215055 0.836141 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8768(3) -0.1445(2) 0.85565(16) 0.0376(6) Uani 1 1 d . . . . .
H25 H 0.877017 -0.175012 0.909342 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7608(2) -0.07594(19) 0.82053(15) 0.0314(5) Uani 1 1 d . . . . .
H26 H 0.682503 -0.059874 0.850748 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6265(2) 0.20496(18) 0.88410(14) 0.0262(5) Uani 1 1 d . . . . .
C28 C 0.7541(2) 0.14574(19) 0.86654(15) 0.0291(5) Uani 1 1 d . . . . .
H28 H 0.776239 0.128571 0.816768 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8504(2) 0.1110(2) 0.92102(16) 0.0339(6) Uani 1 1 d . . . . .
H29 H 0.936953 0.069520 0.908431 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8202(3) 0.1369(2) 0.99288(16) 0.0364(6) Uani 1 1 d . . . . .
H30 H 0.885994 0.114957 1.029453 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6933(3) 0.1950(2) 1.01150(16) 0.0397(6) Uani 1 1 d . . . . .
H31 H 0.671789 0.212164 1.061286 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5969(3) 0.2284(2) 0.95770(15) 0.0348(6) Uani 1 1 d . . . . .
H32 H 0.510010 0.267639 0.971312 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2447(2) 0.2780(2) 0.85195(15) 0.0315(6) Uani 1 1 d . . . . .
H33 H 0.222382 0.345977 0.818959 0.038 Uiso 1 1 calc R U . . .
C34 C 0.3749(2) 0.21388(19) 0.86399(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.4038(2) 0.1144(2) 0.91274(14) 0.0315(5) Uani 1 1 d . . . . .
H35 H 0.491825 0.069562 0.921713 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3067(3) 0.0796(2) 0.94833(16) 0.0400(6) Uani 1 1 d . . . . .
H36 H 0.328253 0.011727 0.981367 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1780(3) 0.1443(3) 0.93554(16) 0.0412(7) Uani 1 1 d . . . . .
H37 H 0.111213 0.120602 0.959550 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1471(2) 0.2432(2) 0.88788(16) 0.0392(7) Uani 1 1 d . . . . .
H38 H 0.058860 0.287693 0.879525 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7507(4) 0.6290(3) 0.3887(2) 0.0345(10) Uani 0.781(8) 1 d . . P A 1
H39A H 0.678459 0.605172 0.408897 0.041 Uiso 0.781(8) 1 calc R U P A 1
H39B H 0.739165 0.659510 0.332602 0.041 Uiso 0.781(8) 1 calc R U P A 1
C39B C 0.8213(16) 0.6521(11) 0.3890(8) 0.043(3) Uani 0.219(8) 1 d . . P A 2
H39C H 0.801790 0.682587 0.333644 0.052 Uiso 0.219(8) 1 calc R U P A 2
H39D H 0.883643 0.678835 0.403611 0.052 Uiso 0.219(8) 1 calc R U P A 2
C40 C 0.7526(4) 0.7098(3) 0.4304(2) 0.0317(9) Uani 0.781(8) 1 d . . P A 1
H40A H 0.829331 0.728692 0.412481 0.038 Uiso 0.781(8) 1 calc R U P A 1
H40B H 0.674294 0.774705 0.417911 0.038 Uiso 0.781(8) 1 calc R U P A 1
C40B C 0.7020(17) 0.6827(12) 0.4369(8) 0.039(3) Uani 0.219(8) 1 d . . P A 2
H40C H 0.655068 0.634526 0.440249 0.047 Uiso 0.219(8) 1 calc R U P A 2
H40D H 0.643601 0.756475 0.417148 0.047 Uiso 0.219(8) 1 calc R U P A 2
C41 C 0.6360(3) 0.7016(2) 0.55392(17) 0.0384(6) Uani 1 1 d . . . . .
H41A H 0.580880 0.668254 0.539291 0.046 Uiso 1 1 calc R U . . .
H41B H 0.590951 0.779380 0.540187 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6579(3) 0.6676(2) 0.63891(16) 0.0358(6) Uani 1 1 d . . . . .
H42A H 0.714822 0.699521 0.653296 0.043 Uiso 1 1 calc R U . . .
H42B H 0.574272 0.691947 0.667771 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7338(3) 0.5150(2) 0.73905(16) 0.0382(6) Uani 1 1 d . . . . .
H43A H 0.649838 0.540292 0.767408 0.046 Uiso 1 1 calc R U . . .
H43B H 0.794321 0.540058 0.757762 0.046 Uiso 1 1 calc R U . . .
C44 C 0.7874(2) 0.3966(2) 0.75340(16) 0.0362(6) Uani 1 1 d . . . . .
H44A H 0.792538 0.366969 0.809779 0.043 Uiso 1 1 calc R U . . .
H44B H 0.729827 0.371664 0.731505 0.043 Uiso 1 1 calc R U . . .
C45 C 0.9755(3) 0.2497(2) 0.73316(16) 0.0371(6) Uani 1 1 d . . . . .
H45A H 0.955460 0.221399 0.787497 0.044 Uiso 1 1 calc R U . . .
H45B H 1.070366 0.231234 0.727707 0.044 Uiso 1 1 calc R U . . .
C46 C 0.9363(3) 0.1966(2) 0.68075(15) 0.0356(6) Uani 1 1 d . . . . .
H46A H 0.974266 0.118794 0.698345 0.043 Uiso 1 1 calc R U . . .
H46B H 0.840810 0.219022 0.681884 0.043 Uiso 1 1 calc R U . . .
C47 C 0.9652(3) 0.1704(2) 0.55173(17) 0.0378(6) Uani 1 1 d . . . . .
H47A H 0.872740 0.180614 0.550940 0.045 Uiso 1 1 calc R U . . .
H47B H 1.015949 0.093771 0.568024 0.045 Uiso 1 1 calc R U . . .
C48 C 1.0103(3) 0.2115(2) 0.47318(17) 0.0427(7) Uani 1 1 d . . . . .
H48A H 1.100779 0.206162 0.475096 0.051 Uiso 1 1 calc R U . . .
H48B H 1.007987 0.168507 0.436641 0.051 Uiso 1 1 calc R U . . .
C49 C 0.9758(3) 0.3668(2) 0.37613(17) 0.0469(7) Uani 1 1 d . . . . .
H49A H 0.988144 0.323821 0.336669 0.056 Uiso 1 1 calc R U . . .
H49B H 1.060636 0.369092 0.384175 0.056 Uiso 1 1 calc R U . . .
C50 C 0.8829(3) 0.4750(2) 0.34858(17) 0.0468(7) Uani 1 1 d . . . . .
H50A H 0.911502 0.504930 0.296788 0.056 Uiso 1 1 calc R U . . .
H50B H 0.796546 0.473256 0.343951 0.056 Uiso 1 1 calc R U . . .
C1S C 0.3785(3) 0.4114(3) 1.07799(18) 0.0525(8) Uani 1 1 d . . . . .
H1S H 0.468727 0.375206 1.086231 0.063 Uiso 1 1 calc R U . . .
C2S C 0.3282(3) 0.5202(3) 1.05487(18) 0.0527(8) Uani 1 1 d . . . . .
H2S H 0.383491 0.559119 1.047263 0.063 Uiso 1 1 calc R U . . .
C3S C 0.1973(4) 0.5721(3) 1.0429(2) 0.0587(9) Uani 1 1 d . . . . .
H3S H 0.162403 0.646874 1.025858 0.070 Uiso 1 1 calc R U . . .
C4S C 0.1171(4) 0.5156(3) 1.0556(3) 0.0734(12) Uani 1 1 d . . . . .
H4S H 0.026635 0.551789 1.048405 0.088 Uiso 1 1 calc R U . . .
C5S C 0.1672(4) 0.4063(3) 1.0789(3) 0.0775(12) Uani 1 1 d . . . . .
H5S H 0.111908 0.367382 1.087713 0.093 Uiso 1 1 calc R U . . .
C6S C 0.2985(4) 0.3552(3) 1.0891(2) 0.0588(9) Uani 1 1 d . . . . .
H6S H 0.334148 0.280206 1.103980 0.071 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 P1 2.1144(6) . ?
Co1 P2 2.1155(7) . ?
Co1 N1 1.899(2) . ?
Co1 N2 1.8950(19) . ?
K1 K1 3.9766(12) 2_766 ?
K1 O1 3.112(2) 2_766 ?
K1 O1 2.8091(19) . ?
K1 O2 2.9045(19) . ?
K1 O3 2.6774(18) . ?
K1 O4 2.8106(19) . ?
K1 O5 2.7374(18) . ?
K1 O6 2.7770(19) . ?
K1B O1 2.796(10) . ?
K1B O2 3.146(10) . ?
K1B O3 2.925(9) . ?
K1B O4 3.418(10) . ?
K1B O5 2.923(9) . ?
K1B O6 2.476(9) . ?
K1B C7 2.727(11) . ?
K1B C8 2.718(11) . ?
P1 C1 1.827(2) . ?
P1 C15 1.837(2) . ?
P1 C21 1.847(2) . ?
P2 C10 1.829(2) . ?
P2 C27 1.849(2) . ?
P2 C34 1.839(2) . ?
O1 C39 1.461(4) . ?
O1 C39B 1.416(14) . ?
O1 C50 1.429(3) . ?
O2 C40 1.447(4) . ?
O2 C40B 1.504(14) . ?
O2 C41 1.415(3) . ?
O3 C42 1.422(3) . ?
O3 C43 1.416(3) . ?
O4 C44 1.426(3) . ?
O4 C45 1.421(3) . ?
O5 C46 1.420(3) . ?
O5 C47 1.422(3) . ?
O6 C48 1.427(3) . ?
O6 C49 1.427(3) . ?
N1 C2 1.383(3) . ?
N1 C7 1.400(3) . ?
N2 C8 1.398(3) . ?
N2 C9 1.379(3) . ?
C1 C2 1.417(3) . ?
C1 C6 1.388(3) . ?
C2 C3 1.410(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.349(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.402(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 C32 1.393(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.397(3) . ?
C33 C38 1.394(4) . ?
C34 C35 1.396(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.496(6) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.47(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.492(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.497(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.490(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.474(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C1S H1S 0.9500 . ?
C1S C2S 1.381(4) . ?
C1S C6S 1.374(5) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.378(5) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.379(5) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.386(5) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.376(5) . ?
C6S H6S 0.9500 . ?

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
P1 Co1 P2 106.29(3) . . ?
N1 Co1 P1 85.27(6) . . ?
N1 Co1 P2 168.23(6) . . ?
N2 Co1 P1 168.18(6) . . ?
N2 Co1 P2 85.33(6) . . ?
N2 Co1 N1 83.21(8) . . ?
O1 K1 K1 51.13(4) . 2_766 ?
O1 K1 K1 44.65(4) 2_766 2_766 ?
O1 K1 O1 95.78(5) . 2_766 ?
O1 K1 O2 60.34(5) . . ?
O1 K1 O4 166.86(6) . . ?
O2 K1 K1 69.20(4) . 2_766 ?
O2 K1 O1 89.60(5) . 2_766 ?
O3 K1 K1 115.20(5) . 2_766 ?
O3 K1 O1 118.79(6) . . ?
O3 K1 O1 96.28(5) . 2_766 ?
O3 K1 O2 60.00(5) . . ?
O3 K1 O4 61.58(5) . . ?
O3 K1 O5 119.01(6) . . ?
O3 K1 O6 154.57(6) . . ?
O4 K1 K1 115.99(4) . 2_766 ?
O4 K1 O1 71.40(5) . 2_766 ?
O4 K1 O2 115.26(6) . . ?
O5 K1 K1 110.86(4) . 2_766 ?
O5 K1 O1 89.55(5) . 2_766 ?
O5 K1 O1 120.86(6) . . ?
O5 K1 O2 178.60(6) . . ?
O5 K1 O4 63.41(5) . . ?
O5 K1 O6 61.53(6) . . ?
O6 K1 K1 85.17(4) . 2_766 ?
O6 K1 O1 61.18(6) . . ?
O6 K1 O1 109.12(5) . 2_766 ?
O6 K1 O2 119.82(6) . . ?
O6 K1 O4 124.92(6) . . ?
O1 K1B O2 57.46(19) . . ?
O1 K1B O3 111.3(3) . . ?
O1 K1B O4 127.6(4) . . ?
O1 K1B O5 115.0(3) . . ?
O2 K1B O4 94.6(3) . . ?
O3 K1B O2 54.74(17) . . ?
O3 K1B O4 51.91(16) . . ?
O5 K1B O2 136.7(4) . . ?
O5 K1B O3 105.9(3) . . ?
O5 K1B O4 54.08(17) . . ?
O6 K1B O1 64.9(2) . . ?
O6 K1B O2 121.5(4) . . ?
O6 K1B O3 160.1(4) . . ?
O6 K1B O4 113.4(3) . . ?
O6 K1B O5 62.4(2) . . ?
O6 K1B C7 91.5(3) . . ?
O6 K1B C8 120.1(4) . . ?
C7 K1B O1 127.6(4) . . ?
C7 K1B O2 131.2(3) . . ?
C7 K1B O3 104.8(3) . . ?
C7 K1B O4 104.4(3) . . ?
C7 K1B O5 88.9(3) . . ?
C8 K1B O1 136.0(4) . . ?
C8 K1B O2 108.1(3) . . ?
C8 K1B O3 76.9(2) . . ?
C8 K1B O4 92.3(3) . . ?
C8 K1B O5 102.8(3) . . ?
C8 K1B C7 28.69(13) . . ?
C1 P1 Co1 102.34(8) . . ?
C1 P1 C15 104.90(10) . . ?
C1 P1 C21 102.64(11) . . ?
C15 P1 Co1 124.82(8) . . ?
C15 P1 C21 100.79(11) . . ?
C21 P1 Co1 118.64(8) . . ?
C10 P2 Co1 102.59(8) . . ?
C10 P2 C27 104.54(10) . . ?
C10 P2 C34 103.99(11) . . ?
C27 P2 Co1 119.52(8) . . ?
C34 P2 Co1 123.69(8) . . ?
C34 P2 C27 100.23(11) . . ?
K1 O1 K1 84.22(5) . 2_766 ?
C39 O1 K1 124.30(19) . 2_766 ?
C39 O1 K1 106.35(17) . . ?
C39B O1 K1B 116.3(6) . . ?
C39B O1 C50 127.7(6) . . ?
C50 O1 K1 114.59(16) . . ?
C50 O1 K1 118.53(16) . 2_766 ?
C50 O1 K1B 100.7(3) . . ?
C50 O1 C39 106.3(2) . . ?
C40 O2 K1 113.56(18) . . ?
C40B O2 K1B 84.5(7) . . ?
C41 O2 K1 105.92(15) . . ?
C41 O2 K1B 95.0(2) . . ?
C41 O2 C40 115.6(2) . . ?
C41 O2 C40B 95.7(7) . . ?
C42 O3 K1 121.91(15) . . ?
C42 O3 K1B 119.9(2) . . ?
C43 O3 K1 119.24(15) . . ?
C43 O3 K1B 126.6(2) . . ?
C43 O3 C42 113.5(2) . . ?
C44 O4 K1 104.73(14) . . ?
C44 O4 K1B 92.5(2) . . ?
C45 O4 K1 110.79(15) . . ?
C45 O4 K1B 106.2(2) . . ?
C45 O4 C44 112.7(2) . . ?
C46 O5 K1 108.72(14) . . ?
C46 O5 K1B 106.8(2) . . ?
C46 O5 C47 113.0(2) . . ?
C47 O5 K1 113.79(15) . . ?
C47 O5 K1B 96.1(2) . . ?
C48 O6 K1 113.95(16) . . ?
C48 O6 K1B 122.5(3) . . ?
C48 O6 C49 112.2(2) . . ?
C49 O6 K1 112.04(15) . . ?
C49 O6 K1B 119.5(3) . . ?
C2 N1 Co1 124.27(16) . . ?
C2 N1 C7 121.8(2) . . ?
C7 N1 Co1 113.62(15) . . ?
C8 N2 Co1 113.59(15) . . ?
C9 N2 Co1 123.63(16) . . ?
C9 N2 C8 122.39(19) . . ?
C2 C1 P1 111.43(16) . . ?
C6 C1 P1 127.90(19) . . ?
C6 C1 C2 120.7(2) . . ?
N1 C2 C1 115.5(2) . . ?
N1 C2 C3 126.6(2) . . ?
C3 C2 C1 117.9(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(2) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 120.5(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
K1B C7 H7 68.3 . . ?
N1 C7 K1B 130.8(3) . . ?
N1 C7 H7 122.8 . . ?
C8 C7 K1B 75.3(2) . . ?
C8 C7 N1 114.5(2) . . ?
C8 C7 H7 122.8 . . ?
K1B C8 H8 69.2 . . ?
N2 C8 K1B 128.5(3) . . ?
N2 C8 H8 122.5 . . ?
C7 C8 K1B 76.0(2) . . ?
C7 C8 N2 115.0(2) . . ?
C7 C8 H8 122.5 . . ?
N2 C9 C10 116.3(2) . . ?
N2 C9 C14 125.9(2) . . ?
C14 C9 C10 117.8(2) . . ?
C9 C10 P2 110.86(16) . . ?
C11 C10 P2 128.4(2) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 118.74(18) . . ?
C16 C15 C20 118.1(2) . . ?
C20 C15 P1 123.18(18) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P1 120.90(19) . . ?
C22 C21 C26 117.9(2) . . ?
C26 C21 P1 121.04(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.0(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P2 119.09(18) . . ?
C28 C27 C32 118.2(2) . . ?
C32 C27 P2 122.71(18) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 H33 119.7 . . ?
C38 C33 H33 119.7 . . ?
C38 C33 C34 120.6(3) . . ?
C33 C34 P2 120.89(19) . . ?
C35 C34 P2 120.73(18) . . ?
C35 C34 C33 118.0(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
O1 C39 H39A 110.3 . . ?
O1 C39 H39B 110.3 . . ?
O1 C39 C40 107.1(3) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
O1 C39B H39C 110.1 . . ?
O1 C39B H39D 110.1 . . ?
O1 C39B C40B 107.8(13) . . ?
H39C C39B H39D 108.5 . . ?
C40B C39B H39C 110.1 . . ?
C40B C39B H39D 110.1 . . ?
O2 C40 C39 111.6(3) . . ?
O2 C40 H40A 109.3 . . ?
O2 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O2 C40B H40C 111.7 . . ?
O2 C40B H40D 111.7 . . ?
C39B C40B O2 100.6(13) . . ?
C39B C40B H40C 111.7 . . ?
C39B C40B H40D 111.7 . . ?
H40C C40B H40D 109.4 . . ?
O2 C41 H41A 109.8 . . ?
O2 C41 H41B 109.8 . . ?
O2 C41 C42 109.2(2) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
O3 C42 C41 109.4(2) . . ?
O3 C42 H42A 109.8 . . ?
O3 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
O3 C43 H43A 109.9 . . ?
O3 C43 H43B 109.9 . . ?
O3 C43 C44 108.8(2) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
O4 C44 C43 108.9(2) . . ?
O4 C44 H44A 109.9 . . ?
O4 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O4 C45 H45A 108.8 . . ?
O4 C45 H45B 108.8 . . ?
O4 C45 C46 114.0(2) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
O5 C46 C45 108.1(2) . . ?
O5 C46 H46A 110.1 . . ?
O5 C46 H46B 110.1 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
O5 C47 H47A 110.0 . . ?
O5 C47 H47B 110.0 . . ?
O5 C47 C48 108.4(2) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
O6 C48 C47 109.6(2) . . ?
O6 C48 H48A 109.7 . . ?
O6 C48 H48B 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
O6 C49 H49A 109.7 . . ?
O6 C49 H49B 109.7 . . ?
O6 C49 C50 110.0(3) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
O1 C50 C49 109.9(2) . . ?
O1 C50 H50A 109.7 . . ?
O1 C50 H50B 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C2S C1S H1S 119.9 . . ?
C6S C1S H1S 119.9 . . ?
C6S C1S C2S 120.2(3) . . ?
C1S C2S H2S 120.2 . . ?
C3S C2S C1S 119.6(3) . . ?
C3S C2S H2S 120.2 . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0(3) . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 119.7 . . ?
C3S C4S C5S 120.6(4) . . ?
C5S C4S H4S 119.7 . . ?
C4S C5S H5S 120.5 . . ?
C6S C5S C4S 118.9(4) . . ?
C6S C5S H5S 120.5 . . ?
C1S C6S C5S 120.8(3) . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S H6S 119.6 . . ?

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 P1 C1 C2 10.71(17) . . . . ?
Co1 P1 C1 C6 -169.9(2) . . . . ?
Co1 P1 C15 C16 14.6(2) . . . . ?
Co1 P1 C15 C20 -166.38(16) . . . . ?
Co1 P1 C21 C22 -85.2(2) . . . . ?
Co1 P1 C21 C26 89.3(2) . . . . ?
Co1 P2 C10 C9 -5.68(17) . . . . ?
Co1 P2 C10 C11 171.2(2) . . . . ?
Co1 P2 C27 C28 -6.4(2) . . . . ?
Co1 P2 C27 C32 171.75(18) . . . . ?
Co1 P2 C34 C33 -80.6(2) . . . . ?
Co1 P2 C34 C35 92.2(2) . . . . ?
Co1 N1 C2 C1 -1.7(3) . . . . ?
Co1 N1 C2 C3 177.30(18) . . . . ?
Co1 N1 C7 K1B 87.3(3) . . . . ?
Co1 N1 C7 C8 -4.1(3) . . . . ?
Co1 N2 C8 K1B -91.0(3) . . . . ?
Co1 N2 C8 C7 0.7(3) . . . . ?
Co1 N2 C9 C10 10.8(3) . . . . ?
Co1 N2 C9 C14 -168.22(18) . . . . ?
K1 O1 C39 C40 69.7(3) . . . . ?
K1 O1 C39 C40 -24.5(4) 2_766 . . . ?
K1 O1 C50 C49 55.8(3) 2_766 . . . ?
K1 O1 C50 C49 -41.2(3) . . . . ?
K1 O2 C40 C39 25.9(4) . . . . ?
K1 O2 C41 C42 60.5(2) . . . . ?
K1 O3 C42 C41 29.8(3) . . . . ?
K1 O3 C43 C44 -29.2(3) . . . . ?
K1 O4 C44 C43 -63.7(2) . . . . ?
K1 O4 C45 C46 -34.3(3) . . . . ?
K1 O5 C46 C45 -60.3(2) . . . . ?
K1 O5 C47 C48 52.7(2) . . . . ?
K1 O6 C48 C47 44.5(3) . . . . ?
K1 O6 C49 C50 -54.8(3) . . . . ?
K1B O1 C39B C40B -19.5(14) . . . . ?
K1B O1 C50 C49 -59.9(3) . . . . ?
K1B O2 C40B C39B -85.3(11) . . . . ?
K1B O2 C41 C42 77.9(3) . . . . ?
K1B O3 C42 C41 4.3(3) . . . . ?
K1B O3 C43 C44 -4.5(4) . . . . ?
K1B O4 C44 C43 -75.5(2) . . . . ?
K1B O4 C45 C46 -17.2(3) . . . . ?
K1B O5 C46 C45 -83.3(3) . . . . ?
K1B O5 C47 C48 66.1(3) . . . . ?
K1B O6 C48 C47 20.1(4) . . . . ?
K1B O6 C49 C50 -30.4(4) . . . . ?
K1B C7 C8 N2 -126.3(3) . . . . ?
P1 Co1 N1 C2 7.53(17) . . . . ?
P1 Co1 N1 C7 -179.15(16) . . . . ?
P1 Co1 N2 C8 -15.2(4) . . . . ?
P1 Co1 N2 C9 157.8(2) . . . . ?
P1 C1 C2 N1 -6.7(3) . . . . ?
P1 C1 C2 C3 174.19(17) . . . . ?
P1 C1 C6 C5 -178.02(19) . . . . ?
P1 C15 C16 C17 178.83(19) . . . . ?
P1 C15 C20 C19 -178.97(19) . . . . ?
P1 C21 C22 C23 174.6(2) . . . . ?
P1 C21 C26 C25 -174.98(19) . . . . ?
P2 Co1 N1 C2 177.1(2) . . . . ?
P2 Co1 N1 C7 -9.6(4) . . . . ?
P2 Co1 N2 C8 175.03(16) . . . . ?
P2 Co1 N2 C9 -11.95(17) . . . . ?
P2 C10 C11 C12 -176.4(2) . . . . ?
P2 C27 C28 C29 177.90(19) . . . . ?
P2 C27 C32 C31 -177.0(2) . . . . ?
P2 C34 C35 C36 -173.0(2) . . . . ?
O1 C39 C40 O2 -65.5(4) . . . . ?
O1 C39B C40B O2 82.9(14) . . . . ?
O2 C41 C42 O3 -62.4(3) . . . . ?
O3 C43 C44 O4 64.7(3) . . . . ?
O4 C45 C46 O5 66.6(3) . . . . ?
O5 C47 C48 O6 -65.2(3) . . . . ?
O6 C49 C50 O1 65.2(3) . . . . ?
N1 Co1 N2 C8 -2.31(16) . . . . ?
N1 Co1 N2 C9 170.70(19) . . . . ?
N1 C2 C3 C4 -173.7(2) . . . . ?
N1 C7 C8 K1B 128.5(3) . . . . ?
N1 C7 C8 N2 2.2(3) . . . . ?
N2 Co1 N1 C2 -169.83(19) . . . . ?
N2 Co1 N1 C7 3.49(16) . . . . ?
N2 C9 C10 P2 -1.8(3) . . . . ?
N2 C9 C10 C11 -179.0(2) . . . . ?
N2 C9 C14 C13 178.3(2) . . . . ?
C1 P1 C15 C16 -102.5(2) . . . . ?
C1 P1 C15 C20 76.6(2) . . . . ?
C1 P1 C21 C22 26.6(2) . . . . ?
C1 P1 C21 C26 -158.82(19) . . . . ?
C1 C2 C3 C4 5.3(3) . . . . ?
C2 N1 C7 K1B -99.2(4) . . . . ?
C2 N1 C7 C8 169.4(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C4 C5 C6 C1 2.7(4) . . . . ?
C6 C1 C2 N1 173.9(2) . . . . ?
C6 C1 C2 C3 -5.2(3) . . . . ?
C7 N1 C2 C1 -174.5(2) . . . . ?
C7 N1 C2 C3 4.5(4) . . . . ?
C8 N2 C9 C10 -176.8(2) . . . . ?
C8 N2 C9 C14 4.2(3) . . . . ?
C9 N2 C8 K1B 95.8(3) . . . . ?
C9 N2 C8 C7 -172.4(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 P2 C27 C28 -120.3(2) . . . . ?
C10 P2 C27 C32 57.8(2) . . . . ?
C10 P2 C34 C33 35.2(2) . . . . ?
C10 P2 C34 C35 -152.0(2) . . . . ?
C10 C9 C14 C13 -0.7(3) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C9 1.0(4) . . . . ?
C14 C9 C10 P2 177.29(17) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C15 P1 C1 C2 142.25(17) . . . . ?
C15 P1 C1 C6 -38.4(2) . . . . ?
C15 P1 C21 C22 134.7(2) . . . . ?
C15 P1 C21 C26 -50.7(2) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C15 C20 C19 0.1(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C21 P1 C1 C2 -112.79(17) . . . . ?
C21 P1 C1 C6 66.6(2) . . . . ?
C21 P1 C15 C16 151.21(19) . . . . ?
C21 P1 C15 C20 -29.8(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C21 C26 C25 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C27 P2 C10 C9 119.74(17) . . . . ?
C27 P2 C10 C11 -63.4(2) . . . . ?
C27 P2 C34 C33 143.1(2) . . . . ?
C27 P2 C34 C35 -44.1(2) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C27 C32 C31 1.2(4) . . . . ?
C28 C29 C30 C31 1.7(4) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C30 C31 C32 C27 -0.6(4) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 P2 C10 C9 -135.57(17) . . . . ?
C34 P2 C10 C11 41.3(2) . . . . ?
C34 P2 C27 C28 132.18(19) . . . . ?
C34 P2 C27 C32 -49.7(2) . . . . ?
C34 C33 C38 C37 -0.4(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C33 0.6(4) . . . . ?
C38 C33 C34 P2 173.15(19) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C39 O1 C50 C49 -158.4(3) . . . . ?
C39B O1 C50 C49 164.4(9) . . . . ?
C40 O2 C41 C42 -172.8(3) . . . . ?
C40B O2 C41 C42 162.9(7) . . . . ?
C41 O2 C40 C39 -96.9(3) . . . . ?
C41 O2 C40B C39B -179.9(10) . . . . ?
C42 O3 C43 C44 176.0(2) . . . . ?
C43 O3 C42 C41 -176.2(2) . . . . ?
C44 O4 C45 C46 82.7(3) . . . . ?
C45 O4 C44 C43 175.7(2) . . . . ?
C46 O5 C47 C48 177.3(2) . . . . ?
C47 O5 C46 C45 172.4(2) . . . . ?
C48 O6 C49 C50 175.6(2) . . . . ?
C49 O6 C48 C47 173.2(2) . . . . ?
C50 O1 C39 C40 -167.8(3) . . . . ?
C50 O1 C39B C40B 110.6(10) . . . . ?
C1S C2S C3S C4S 1.4(5) . . . . ?
C2S C1S C6S C5S -1.3(5) . . . . ?
C2S C3S C4S C5S -1.4(6) . . . . ?
C3S C4S C5S C6S 0.0(6) . . . . ?
C4S C5S C6S C1S 1.3(6) . . . . ?
C6S C1S C2S C3S -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene, pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_JM-293
_database_code_depnum_ccdc_archive 'CCDC 2372722'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H39 Co N2 P3, 0.784(C4 H8 O), 0.216(C6 H6), F6 P'
_chemical_formula_sum            'C45.44 H46.56 Co F6 N2 O0.79 P4'
_chemical_formula_weight         930.00
_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'
F F 0.0171 0.0103 '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                   11.4936(5)
_cell_length_b                   12.2636(5)
_cell_length_c                   15.7199(7)
_cell_angle_alpha                87.1280(10)
_cell_angle_beta                 75.067(2)
_cell_angle_gamma                85.5970(10)
_cell_volume                     2133.56(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.537
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0618 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             961
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0090
-1.00 0.00 -1.00 0.0110
0.00 0.00 1.00 0.0530
0.00 0.00 -1.00 0.0130
0.00 1.00 0.00 0.0420
0.00 -1.00 0.00 0.0260
1.00 0.00 0.00 0.0600
1.00 0.00 1.00 0.0590

_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            96743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.504
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_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                8142
_reflns_number_total             8804
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8804
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+1.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C1SC, C2SC, C6SC, C3SC, C5SC, C4SC, C2SB, O1SB, C1SB, C4SB, C3SB, O1S, C1S,
 C4S, C2S, C3S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Same fragment restrains
{O1S, C1S, C2S, C3S, C4S} sigma for 1-2: 0.02, 1-3: 0.02
as in
{O1SB, C1SB, C2SB, C3SB, C4SB}
4. Others
 1*[Sof(O1S)+Sof(C1S)+Sof(H1SA)+Sof(H1SB)+Sof(C2S)+Sof(H2SA)+Sof(H2SB)+
 Sof(C3S)+Sof(H3SA)+Sof(H3SB)+Sof(C4S)+Sof(H4SA)+Sof(H4SB)]+1*[Sof(O1SB)+
 Sof(C1SB)+Sof(H1SC)+Sof(H1SD)+Sof(C2SB)+Sof(H2SC)+Sof(H2SD)+Sof(C3SB)+
 Sof(H3SC)+Sof(H3SD)+Sof(C4SB)+Sof(H4SC)+Sof(H4SD)]+1*[Sof(C1SC)+Sof(H1SE)+
 Sof(C2SC)+Sof(H2SE)+Sof(C3SC)+Sof(H3SE)+Sof(C4SC)+Sof(H4SE)+Sof(C5SC)+
 Sof(H5SC)+Sof(C6SC)+Sof(H6SC)]=1 with esd of 0
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(1)
 Sof(O1SB)=Sof(C1SB)=Sof(H1SC)=Sof(H1SD)=Sof(C2SB)=Sof(H2SC)=Sof(H2SD)=
 Sof(C3SB)=Sof(H3SC)=Sof(H3SD)=Sof(C4SB)=Sof(H4SC)=Sof(H4SD)=FVAR(2)
 Sof(C1SC)=Sof(H1SE)=Sof(C2SC)=Sof(H2SE)=Sof(C3SC)=Sof(H3SE)=Sof(C4SC)=
 Sof(H4SE)=Sof(C5SC)=Sof(H5SC)=Sof(C6SC)=Sof(H6SC)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C1SB(H1SC,
 H1SD), C2SB(H2SC,H2SD), C3SB(H3SC,H3SD), C4SB(H4SC,H4SD)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C1SC(H1SE),
 C2SC(H2SE), C3SC(H3SE), C4SC(H4SE), C5SC(H5SC), C6SC(H6SC)
5.c Fitted hexagon refined as free rotating group:
 C1SC(C2SC,C3SC,C4SC,C5SC,C6SC)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.19963(2) 0.30580(2) 0.79750(2) 0.01584(6) Uani 1 1 d . . . . .
P1 P 0.05177(4) 0.43619(3) 0.80088(3) 0.02010(9) Uani 1 1 d . . . . .
P2 P 0.32838(3) 0.35934(3) 0.67649(2) 0.01731(8) Uani 1 1 d . . . . .
P3 P 0.13233(3) 0.15879(3) 0.75910(2) 0.01565(8) Uani 1 1 d . . . . .
N1 N 0.29867(12) 0.37088(11) 0.85633(9) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.13298(12) 0.24698(10) 0.91164(8) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.26984(15) 0.35273(14) 0.94459(11) 0.0248(3) Uani 1 1 d . . . . .
H1 H 0.309525 0.384791 0.982218 0.030 Uiso 1 1 calc R U . . .
C2 C 0.17793(15) 0.28371(14) 0.97527(10) 0.0242(3) Uani 1 1 d . . . . .
H2 H 0.148854 0.263801 1.035811 0.029 Uiso 1 1 calc R U . . .
C3 C 0.39073(14) 0.44005(13) 0.81401(11) 0.0214(3) Uani 1 1 d . . . . .
C4 C 0.42080(14) 0.44221(12) 0.72180(10) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.51753(15) 0.50043(13) 0.67356(12) 0.0251(3) Uani 1 1 d . . . . .
H5 H 0.540075 0.498827 0.611074 0.030 Uiso 1 1 calc R U . . .
C6 C 0.58054(16) 0.56055(14) 0.71707(12) 0.0294(4) Uani 1 1 d . . . . .
H6 H 0.646526 0.600009 0.684544 0.035 Uiso 1 1 calc R U . . .
C7 C 0.54663(16) 0.56277(15) 0.80853(13) 0.0315(4) Uani 1 1 d . . . . .
H7 H 0.588240 0.605920 0.838078 0.038 Uiso 1 1 calc R U . . .
C8 C 0.45294(16) 0.50292(14) 0.85729(12) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.431156 0.504635 0.919779 0.034 Uiso 1 1 calc R U . . .
C9 C 0.03419(14) 0.18002(12) 0.93070(10) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.01384(14) 0.13088(12) 0.85753(10) 0.0185(3) Uani 1 1 d . . . . .
C11 C -0.07993(14) 0.06218(12) 0.86773(10) 0.0207(3) Uani 1 1 d . . . . .
H11 H -0.092154 0.027553 0.818292 0.025 Uiso 1 1 calc R U . . .
C12 C -0.15559(14) 0.04475(13) 0.95114(11) 0.0236(3) Uani 1 1 d . . . . .
H12 H -0.220451 -0.001405 0.958769 0.028 Uiso 1 1 calc R U . . .
C13 C -0.13652(15) 0.09466(13) 1.02326(11) 0.0246(3) Uani 1 1 d . . . . .
H13 H -0.189254 0.082624 1.079824 0.030 Uiso 1 1 calc R U . . .
C14 C -0.04196(15) 0.16179(13) 1.01441(10) 0.0226(3) Uani 1 1 d . . . . .
H14 H -0.029197 0.194786 1.064377 0.027 Uiso 1 1 calc R U . . .
C15 C 0.10256(18) 0.57086(15) 0.80884(15) 0.0396(5) Uani 1 1 d . . . . .
H15A H 0.137729 0.571221 0.859368 0.059 Uiso 1 1 calc R U . . .
H15B H 0.033847 0.625209 0.816688 0.059 Uiso 1 1 calc R U . . .
H15C H 0.163529 0.588894 0.754777 0.059 Uiso 1 1 calc R U . . .
C16 C -0.0698(2) 0.42936(18) 0.90052(15) 0.0505(6) Uani 1 1 d . . . . .
H16A H -0.113179 0.363559 0.900693 0.076 Uiso 1 1 calc R U . . .
H16B H -0.125619 0.494336 0.902671 0.076 Uiso 1 1 calc R U . . .
H16C H -0.036359 0.426506 0.952029 0.076 Uiso 1 1 calc R U . . .
C17 C -0.0321(2) 0.45895(17) 0.71781(15) 0.0456(5) Uani 1 1 d . . . . .
H17A H 0.022521 0.480796 0.661723 0.068 Uiso 1 1 calc R U . . .
H17B H -0.095956 0.517032 0.736238 0.068 Uiso 1 1 calc R U . . .
H17C H -0.068310 0.391340 0.710552 0.068 Uiso 1 1 calc R U . . .
C18 C 0.43986(14) 0.25996(13) 0.61246(10) 0.0215(3) Uani 1 1 d . . . . .
C19 C 0.51540(15) 0.20109(14) 0.65721(12) 0.0272(4) Uani 1 1 d . . . . .
H19 H 0.510007 0.216707 0.716736 0.033 Uiso 1 1 calc R U . . .
C20 C 0.59847(17) 0.11986(15) 0.61590(15) 0.0376(5) Uani 1 1 d . . . . .
H20 H 0.649194 0.079657 0.647099 0.045 Uiso 1 1 calc R U . . .
C21 C 0.60697(18) 0.09783(17) 0.52914(16) 0.0455(6) Uani 1 1 d . . . . .
H21 H 0.663630 0.042186 0.500651 0.055 Uiso 1 1 calc R U . . .
C22 C 0.53370(19) 0.15612(19) 0.48372(14) 0.0443(5) Uani 1 1 d . . . . .
H22 H 0.540270 0.140417 0.424035 0.053 Uiso 1 1 calc R U . . .
C23 C 0.45004(16) 0.23791(16) 0.52453(12) 0.0319(4) Uani 1 1 d . . . . .
H23 H 0.400272 0.278382 0.492717 0.038 Uiso 1 1 calc R U . . .
C24 C 0.27591(14) 0.44484(13) 0.59356(10) 0.0213(3) Uani 1 1 d . . . . .
C25 C 0.29598(15) 0.55567(13) 0.57903(11) 0.0251(3) Uani 1 1 d . . . . .
H25 H 0.342016 0.589519 0.611285 0.030 Uiso 1 1 calc R U . . .
C26 C 0.24857(18) 0.61680(14) 0.51725(12) 0.0321(4) Uani 1 1 d . . . . .
H26 H 0.261646 0.692518 0.508064 0.039 Uiso 1 1 calc R U . . .
C27 C 0.18253(17) 0.56807(15) 0.46910(12) 0.0316(4) Uani 1 1 d . . . . .
H27 H 0.151102 0.610185 0.426698 0.038 Uiso 1 1 calc R U . . .
C28 C 0.16229(16) 0.45797(15) 0.48274(12) 0.0300(4) Uani 1 1 d . . . . .
H28 H 0.117700 0.424218 0.449350 0.036 Uiso 1 1 calc R U . . .
C29 C 0.20736(16) 0.39716(14) 0.54534(11) 0.0271(4) Uani 1 1 d . . . . .
H29 H 0.191498 0.322091 0.555654 0.033 Uiso 1 1 calc R U . . .
C30 C 0.23135(14) 0.03349(12) 0.75488(10) 0.0193(3) Uani 1 1 d . . . . .
C31 C 0.19454(16) -0.06545(13) 0.73286(10) 0.0247(3) Uani 1 1 d . . . . .
H31 H 0.121512 -0.066889 0.715342 0.030 Uiso 1 1 calc R U . . .
C32 C 0.26599(18) -0.16147(14) 0.73693(12) 0.0335(4) Uani 1 1 d . . . . .
H32 H 0.241049 -0.228859 0.722757 0.040 Uiso 1 1 calc R U . . .
C33 C 0.37378(18) -0.15955(16) 0.76162(12) 0.0375(5) Uani 1 1 d . . . . .
H33 H 0.422534 -0.225323 0.763587 0.045 Uiso 1 1 calc R U . . .
C34 C 0.40965(16) -0.06237(16) 0.78316(12) 0.0334(4) Uani 1 1 d . . . . .
H34 H 0.483485 -0.061001 0.799573 0.040 Uiso 1 1 calc R U . . .
C35 C 0.33776(15) 0.03416(14) 0.78094(11) 0.0249(3) Uani 1 1 d . . . . .
H35 H 0.361817 0.100737 0.797378 0.030 Uiso 1 1 calc R U . . .
C36 C 0.07356(14) 0.14763(12) 0.66360(10) 0.0196(3) Uani 1 1 d . . . . .
C37 C -0.04718(15) 0.17149(13) 0.66509(12) 0.0260(3) Uani 1 1 d . . . . .
H37 H -0.104156 0.190072 0.718682 0.031 Uiso 1 1 calc R U . . .
C38 C -0.08427(18) 0.16801(15) 0.58749(14) 0.0356(4) Uani 1 1 d . . . . .
H38 H -0.167024 0.182818 0.588703 0.043 Uiso 1 1 calc R U . . .
C39 C -0.0016(2) 0.14318(15) 0.50886(13) 0.0395(5) Uani 1 1 d . . . . .
H39 H -0.027514 0.142376 0.456202 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1184(2) 0.11959(14) 0.50662(12) 0.0347(4) Uani 1 1 d . . . . .
H40 H 0.175069 0.102578 0.452544 0.042 Uiso 1 1 calc R U . . .
C41 C 0.15600(17) 0.12080(13) 0.58377(10) 0.0254(3) Uani 1 1 d . . . . .
H41 H 0.238423 0.103258 0.582346 0.031 Uiso 1 1 calc R U . . .
O1S O 0.5284(3) 0.1973(3) 0.8622(2) 0.0420(8) Uani 0.469(3) 1 d D . P A 1
C1S C 0.5012(5) 0.1334(4) 0.9426(3) 0.0417(10) Uani 0.469(3) 1 d D . P A 1
H1SA H 0.546811 0.061231 0.934453 0.050 Uiso 0.469(3) 1 calc R U P A 1
H1SB H 0.413918 0.121381 0.960964 0.050 Uiso 0.469(3) 1 calc R U P A 1
C2S C 0.5362(8) 0.1949(7) 1.0116(4) 0.0401(15) Uani 0.469(3) 1 d D . P A 1
H2SA H 0.464085 0.227246 1.054013 0.048 Uiso 0.469(3) 1 calc R U P A 1
H2SB H 0.584126 0.146626 1.044119 0.048 Uiso 0.469(3) 1 calc R U P A 1
C3S C 0.6101(7) 0.2818(6) 0.9592(4) 0.0501(18) Uani 0.469(3) 1 d D . P A 1
H3SA H 0.687841 0.283407 0.975120 0.060 Uiso 0.469(3) 1 calc R U P A 1
H3SB H 0.566317 0.354664 0.969175 0.060 Uiso 0.469(3) 1 calc R U P A 1
C4S C 0.6312(8) 0.2488(9) 0.8602(5) 0.0405(13) Uani 0.469(3) 1 d D . P A 1
H4SA H 0.638975 0.314104 0.819987 0.049 Uiso 0.469(3) 1 calc R U P A 1
H4SB H 0.704237 0.198633 0.841650 0.049 Uiso 0.469(3) 1 calc R U P A 1
O1SB O 0.5354(5) 0.3153(5) 0.9986(4) 0.0490(12) Uani 0.314(3) 1 d D . P B 2
C1SB C 0.5123(12) 0.2009(10) 0.9996(6) 0.046(2) Uani 0.314(3) 1 d D . P B 2
H1SC H 0.425440 0.189880 1.023924 0.055 Uiso 0.314(3) 1 calc R U P B 2
H1SD H 0.559271 0.156073 1.034885 0.055 Uiso 0.314(3) 1 calc R U P B 2
C2SB C 0.5542(7) 0.1714(6) 0.9007(5) 0.0437(14) Uani 0.314(3) 1 d D . P B 2
H2SC H 0.588384 0.094878 0.892903 0.052 Uiso 0.314(3) 1 calc R U P B 2
H2SD H 0.488155 0.184114 0.870828 0.052 Uiso 0.314(3) 1 calc R U P B 2
C3SB C 0.6502(15) 0.2529(14) 0.8695(7) 0.048(3) Uani 0.314(3) 1 d D . P B 2
H3SC H 0.730612 0.213427 0.850881 0.058 Uiso 0.314(3) 1 calc R U P B 2
H3SD H 0.634976 0.296380 0.818231 0.058 Uiso 0.314(3) 1 calc R U P B 2
C4SB C 0.6481(9) 0.3233(8) 0.9388(6) 0.055(2) Uani 0.314(3) 1 d D . P B 2
H4SC H 0.713579 0.300263 0.967483 0.066 Uiso 0.314(3) 1 calc R U P B 2
H4SD H 0.658532 0.399595 0.915935 0.066 Uiso 0.314(3) 1 calc R U P B 2
C1SC C 0.6279(10) 0.1701(9) 0.8467(5) 0.070(3) Uani 0.216(3) 1 d G . P C 3
H1SE H 0.654792 0.146089 0.787880 0.084 Uiso 0.216(3) 1 calc R U P C 3
C2SC C 0.6617(13) 0.2693(10) 0.8684(8) 0.058(4) Uani 0.216(3) 1 d G . P C 3
H2SE H 0.711665 0.313201 0.824464 0.069 Uiso 0.216(3) 1 calc R U P C 3
C3SC C 0.6223(14) 0.3044(9) 0.9545(9) 0.072(6) Uani 0.216(3) 1 d G . P C 3
H3SE H 0.645417 0.372255 0.969305 0.086 Uiso 0.216(3) 1 calc R U P C 3
C4SC C 0.5492(11) 0.2402(11) 1.0188(6) 0.061(3) Uani 0.216(3) 1 d G . P C 3
H4SE H 0.522294 0.264197 1.077563 0.073 Uiso 0.216(3) 1 calc R U P C 3
C5SC C 0.5154(9) 0.1410(9) 0.9970(6) 0.062(3) Uani 0.216(3) 1 d G . P C 3
H5SC H 0.465420 0.097086 1.040981 0.074 Uiso 0.216(3) 1 calc R U P C 3
C6SC C 0.5548(10) 0.1059(8) 0.9110(7) 0.071(3) Uani 0.216(3) 1 d G . P C 3
H6SC H 0.531667 0.038030 0.896140 0.085 Uiso 0.216(3) 1 calc R U P C 3
P1A P -0.19269(4) -0.19669(3) 0.76329(3) 0.02551(10) Uani 1 1 d . . . . .
F1A F -0.22216(11) -0.30738(9) 0.82227(7) 0.0385(3) Uani 1 1 d . . . . .
F2A F -0.07619(10) -0.18968(9) 0.80077(8) 0.0413(3) Uani 1 1 d . . . . .
F3A F -0.26869(12) -0.12544(10) 0.84340(8) 0.0497(3) Uani 1 1 d . . . . .
F4A F -0.30995(14) -0.20389(11) 0.72898(12) 0.0700(5) Uani 1 1 d . . . . .
F5A F -0.16002(13) -0.08691(9) 0.70564(7) 0.0463(3) Uani 1 1 d . . . . .
F6A F -0.11553(15) -0.26868(10) 0.68463(8) 0.0570(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.2344(4) . ?
Co1 P2 2.1938(4) . ?
Co1 P3 2.1856(4) . ?
Co1 N1 1.8825(13) . ?
Co1 N2 1.8903(13) . ?
P1 C15 1.8139(18) . ?
P1 C16 1.814(2) . ?
P1 C17 1.812(2) . ?
P2 C4 1.8156(16) . ?
P2 C18 1.8327(16) . ?
P2 C24 1.8259(16) . ?
P3 C10 1.8161(15) . ?
P3 C30 1.8339(15) . ?
P3 C36 1.8129(15) . ?
N1 C1 1.352(2) . ?
N1 C3 1.414(2) . ?
N2 C2 1.348(2) . ?
N2 C9 1.413(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(2) . ?
C3 C8 1.399(2) . ?
C4 C5 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(2) . ?
C9 C14 1.398(2) . ?
C10 C11 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.392(2) . ?
C18 C23 1.395(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(2) . ?
C24 C29 1.400(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(2) . ?
C30 C35 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(2) . ?
C36 C41 1.401(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(2) . ?
C41 H41 0.9500 . ?
O1S C1S 1.430(6) . ?
O1S C4S 1.374(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.504(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.491(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.581(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1SB C1SB 1.447(12) . ?
O1SB C4SB 1.397(9) . ?
C1SB H1SC 0.9900 . ?
C1SB H1SD 0.9900 . ?
C1SB C2SB 1.556(11) . ?
C2SB H2SC 0.9900 . ?
C2SB H2SD 0.9900 . ?
C2SB C3SB 1.515(13) . ?
C3SB H3SC 0.9900 . ?
C3SB H3SD 0.9900 . ?
C3SB C4SB 1.418(12) . ?
C4SB H4SC 0.9900 . ?
C4SB H4SD 0.9900 . ?
C1SC H1SE 0.9500 . ?
C1SC C2SC 1.3900 . ?
C1SC C6SC 1.3900 . ?
C2SC H2SE 0.9500 . ?
C2SC C3SC 1.3900 . ?
C3SC H3SE 0.9500 . ?
C3SC C4SC 1.3900 . ?
C4SC H4SE 0.9500 . ?
C4SC C5SC 1.3900 . ?
C5SC H5SC 0.9500 . ?
C5SC C6SC 1.3900 . ?
C6SC H6SC 0.9500 . ?
P1A F1A 1.6124(11) . ?
P1A F2A 1.6052(11) . ?
P1A F3A 1.5933(12) . ?
P1A F4A 1.5851(13) . ?
P1A F5A 1.5983(11) . ?
P1A F6A 1.5871(13) . ?

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
P2 Co1 P1 99.005(16) . . ?
P3 Co1 P1 104.945(17) . . ?
P3 Co1 P2 103.546(16) . . ?
N1 Co1 P1 102.17(4) . . ?
N1 Co1 P2 85.19(4) . . ?
N1 Co1 P3 149.68(4) . . ?
N1 Co1 N2 82.19(6) . . ?
N2 Co1 P1 95.58(4) . . ?
N2 Co1 P2 162.43(4) . . ?
N2 Co1 P3 81.93(4) . . ?
C15 P1 Co1 111.41(7) . . ?
C16 P1 Co1 113.00(7) . . ?
C16 P1 C15 100.85(11) . . ?
C17 P1 Co1 124.89(7) . . ?
C17 P1 C15 102.45(10) . . ?
C17 P1 C16 101.16(12) . . ?
C4 P2 Co1 100.57(5) . . ?
C4 P2 C18 102.66(7) . . ?
C4 P2 C24 106.86(7) . . ?
C18 P2 Co1 119.96(5) . . ?
C24 P2 Co1 120.29(5) . . ?
C24 P2 C18 104.29(7) . . ?
C10 P3 Co1 100.44(5) . . ?
C10 P3 C30 101.03(7) . . ?
C30 P3 Co1 115.92(5) . . ?
C36 P3 Co1 125.86(5) . . ?
C36 P3 C10 108.62(7) . . ?
C36 P3 C30 102.22(7) . . ?
C1 N1 Co1 114.65(11) . . ?
C1 N1 C3 121.55(13) . . ?
C3 N1 Co1 123.65(10) . . ?
C2 N2 Co1 114.69(11) . . ?
C2 N2 C9 122.23(13) . . ?
C9 N2 Co1 122.68(10) . . ?
N1 C1 H1 122.9 . . ?
N1 C1 C2 114.21(14) . . ?
C2 C1 H1 122.9 . . ?
N2 C2 C1 113.96(14) . . ?
N2 C2 H2 123.0 . . ?
C1 C2 H2 123.0 . . ?
C4 C3 N1 115.74(14) . . ?
C8 C3 N1 124.96(15) . . ?
C8 C3 C4 119.30(15) . . ?
C3 C4 P2 113.54(11) . . ?
C5 C4 P2 126.09(13) . . ?
C5 C4 C3 120.30(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.91(16) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.66(16) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.00(16) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 120.2 . . ?
C7 C8 C3 119.69(16) . . ?
C7 C8 H8 120.2 . . ?
C10 C9 N2 115.05(13) . . ?
C14 C9 N2 125.10(14) . . ?
C14 C9 C10 119.84(14) . . ?
C9 C10 P3 110.73(11) . . ?
C11 C10 P3 128.33(12) . . ?
C11 C10 C9 120.60(14) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.23(15) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.13(15) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.32(15) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.85(15) . . ?
C13 C14 H14 120.6 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P2 116.36(12) . . ?
C19 C18 C23 119.21(16) . . ?
C23 C18 P2 124.40(14) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.78(18) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.33(18) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.58(19) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.52(19) . . ?
C22 C23 H23 120.2 . . ?
C25 C24 P2 123.29(12) . . ?
C25 C24 C29 118.78(15) . . ?
C29 C24 P2 117.86(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.03(16) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.51(16) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.01(16) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.74(16) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.92(16) . . ?
C28 C29 H29 119.5 . . ?
C31 C30 P3 120.00(12) . . ?
C35 C30 P3 120.11(12) . . ?
C35 C30 C31 119.64(15) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.37(17) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.51(17) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.97(16) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.10(18) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.38(17) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 P3 122.98(13) . . ?
C37 C36 C41 119.15(15) . . ?
C41 C36 P3 117.72(12) . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.69(17) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.55(18) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.21(17) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.76(18) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.61(17) . . ?
C40 C41 H41 119.7 . . ?
C4S O1S C1S 106.7(5) . . ?
O1S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
O1S C1S C2S 107.8(5) . . ?
H1SA C1S H1SB 108.5 . . ?
C2S C1S H1SA 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
C1S C2S H2SA 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.1 . . ?
C3S C2S C1S 103.2(5) . . ?
C3S C2S H2SA 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
C2S C3S H3SA 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
C2S C3S C4S 104.5(6) . . ?
H3SA C3S H3SB 108.9 . . ?
C4S C3S H3SA 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
O1S C4S C3S 102.4(5) . . ?
O1S C4S H4SA 111.3 . . ?
O1S C4S H4SB 111.3 . . ?
C3S C4S H4SA 111.3 . . ?
C3S C4S H4SB 111.3 . . ?
H4SA C4S H4SB 109.2 . . ?
C4SB O1SB C1SB 104.4(7) . . ?
O1SB C1SB H1SC 111.0 . . ?
O1SB C1SB H1SD 111.0 . . ?
O1SB C1SB C2SB 103.6(7) . . ?
H1SC C1SB H1SD 109.0 . . ?
C2SB C1SB H1SC 111.0 . . ?
C2SB C1SB H1SD 111.0 . . ?
C1SB C2SB H2SC 112.0 . . ?
C1SB C2SB H2SD 112.0 . . ?
H2SC C2SB H2SD 109.7 . . ?
C3SB C2SB C1SB 99.0(7) . . ?
C3SB C2SB H2SC 112.0 . . ?
C3SB C2SB H2SD 112.0 . . ?
C2SB C3SB H3SC 109.8 . . ?
C2SB C3SB H3SD 109.8 . . ?
H3SC C3SB H3SD 108.2 . . ?
C4SB C3SB C2SB 109.5(8) . . ?
C4SB C3SB H3SC 109.8 . . ?
C4SB C3SB H3SD 109.8 . . ?
O1SB C4SB C3SB 106.2(8) . . ?
O1SB C4SB H4SC 110.5 . . ?
O1SB C4SB H4SD 110.5 . . ?
C3SB C4SB H4SC 110.5 . . ?
C3SB C4SB H4SD 110.5 . . ?
H4SC C4SB H4SD 108.7 . . ?
C2SC C1SC H1SE 120.0 . . ?
C2SC C1SC C6SC 120.0 . . ?
C6SC C1SC H1SE 120.0 . . ?
C1SC C2SC H2SE 120.0 . . ?
C3SC C2SC C1SC 120.0 . . ?
C3SC C2SC H2SE 120.0 . . ?
C2SC C3SC H3SE 120.0 . . ?
C2SC C3SC C4SC 120.0 . . ?
C4SC C3SC H3SE 120.0 . . ?
C3SC C4SC H4SE 120.0 . . ?
C5SC C4SC C3SC 120.0 . . ?
C5SC C4SC H4SE 120.0 . . ?
C4SC C5SC H5SC 120.0 . . ?
C6SC C5SC C4SC 120.0 . . ?
C6SC C5SC H5SC 120.0 . . ?
C1SC C6SC H6SC 120.0 . . ?
C5SC C6SC C1SC 120.0 . . ?
C5SC C6SC H6SC 120.0 . . ?
F2A P1A F1A 88.52(6) . . ?
F3A P1A F1A 90.40(7) . . ?
F3A P1A F2A 88.55(7) . . ?
F3A P1A F5A 89.71(7) . . ?
F4A P1A F1A 90.52(7) . . ?
F4A P1A F2A 178.42(9) . . ?
F4A P1A F3A 90.20(9) . . ?
F4A P1A F5A 91.08(8) . . ?
F4A P1A F6A 90.67(9) . . ?
F5A P1A F1A 178.39(7) . . ?
F5A P1A F2A 89.88(7) . . ?
F6A P1A F1A 89.00(7) . . ?
F6A P1A F2A 90.57(8) . . ?
F6A P1A F3A 178.94(8) . . ?
F6A P1A F5A 90.88(7) . . ?

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 P2 C4 C3 4.62(12) . . . . ?
Co1 P2 C4 C5 -178.28(13) . . . . ?
Co1 P2 C18 C19 -56.51(14) . . . . ?
Co1 P2 C18 C23 121.16(13) . . . . ?
Co1 P2 C24 C25 107.15(14) . . . . ?
Co1 P2 C24 C29 -69.79(14) . . . . ?
Co1 P3 C10 C9 -22.11(11) . . . . ?
Co1 P3 C10 C11 164.57(13) . . . . ?
Co1 P3 C30 C31 178.53(10) . . . . ?
Co1 P3 C30 C35 4.26(14) . . . . ?
Co1 P3 C36 C37 -88.27(14) . . . . ?
Co1 P3 C36 C41 87.34(13) . . . . ?
Co1 N1 C1 C2 4.07(19) . . . . ?
Co1 N1 C3 C4 -11.60(19) . . . . ?
Co1 N1 C3 C8 169.52(13) . . . . ?
Co1 N2 C2 C1 -3.71(19) . . . . ?
Co1 N2 C9 C10 19.96(18) . . . . ?
Co1 N2 C9 C14 -159.25(12) . . . . ?
P1 Co1 N1 C1 89.29(11) . . . . ?
P1 Co1 N1 C3 -86.30(12) . . . . ?
P1 Co1 N2 C2 -96.90(11) . . . . ?
P1 Co1 N2 C9 75.98(11) . . . . ?
P2 Co1 N1 C1 -172.51(12) . . . . ?
P2 Co1 N1 C3 11.89(12) . . . . ?
P2 Co1 N2 C2 49.1(2) . . . . ?
P2 Co1 N2 C9 -138.00(12) . . . . ?
P2 C4 C5 C6 -179.94(13) . . . . ?
P2 C18 C19 C20 176.57(13) . . . . ?
P2 C18 C23 C22 -176.34(14) . . . . ?
P2 C24 C25 C26 -177.15(14) . . . . ?
P2 C24 C29 C28 178.53(14) . . . . ?
P3 Co1 N1 C1 -63.75(15) . . . . ?
P3 Co1 N1 C3 120.65(11) . . . . ?
P3 Co1 N2 C2 158.75(11) . . . . ?
P3 Co1 N2 C9 -28.38(11) . . . . ?
P3 C10 C11 C12 174.38(12) . . . . ?
P3 C30 C31 C32 -174.76(12) . . . . ?
P3 C30 C35 C34 175.95(13) . . . . ?
P3 C36 C37 C38 175.75(12) . . . . ?
P3 C36 C41 C40 -174.78(13) . . . . ?
N1 Co1 N2 C2 4.66(11) . . . . ?
N1 Co1 N2 C9 177.53(12) . . . . ?
N1 C1 C2 N2 -0.2(2) . . . . ?
N1 C3 C4 P2 2.81(18) . . . . ?
N1 C3 C4 C5 -174.47(14) . . . . ?
N1 C3 C8 C7 176.17(16) . . . . ?
N2 Co1 N1 C1 -4.77(12) . . . . ?
N2 Co1 N1 C3 179.64(13) . . . . ?
N2 C9 C10 P3 5.43(16) . . . . ?
N2 C9 C10 C11 179.34(14) . . . . ?
N2 C9 C14 C13 179.36(14) . . . . ?
C1 N1 C3 C4 173.10(14) . . . . ?
C1 N1 C3 C8 -5.8(2) . . . . ?
C2 N2 C9 C10 -167.69(14) . . . . ?
C2 N2 C9 C14 13.1(2) . . . . ?
C3 N1 C1 C2 179.76(14) . . . . ?
C3 C4 C5 C6 -3.0(2) . . . . ?
C4 P2 C18 C19 53.77(14) . . . . ?
C4 P2 C18 C23 -128.56(14) . . . . ?
C4 P2 C24 C25 -6.37(16) . . . . ?
C4 P2 C24 C29 176.69(13) . . . . ?
C4 C3 C8 C7 -2.7(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C6 C7 C8 C3 -0.6(3) . . . . ?
C8 C3 C4 P2 -178.25(13) . . . . ?
C8 C3 C4 C5 4.5(2) . . . . ?
C9 N2 C2 C1 -176.62(14) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C10 P3 C30 C31 71.08(13) . . . . ?
C10 P3 C30 C35 -103.19(13) . . . . ?
C10 P3 C36 C37 30.39(15) . . . . ?
C10 P3 C36 C41 -154.01(12) . . . . ?
C10 C9 C14 C13 0.2(2) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C12 C13 C14 C9 0.8(2) . . . . ?
C14 C9 C10 P3 -175.32(12) . . . . ?
C14 C9 C10 C11 -1.4(2) . . . . ?
C18 P2 C4 C3 -119.61(12) . . . . ?
C18 P2 C4 C5 57.48(15) . . . . ?
C18 P2 C24 C25 -114.64(14) . . . . ?
C18 P2 C24 C29 68.43(14) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C18 C23 C22 1.3(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 -0.6(3) . . . . ?
C23 C18 C19 C20 -1.2(2) . . . . ?
C24 P2 C4 C3 130.97(12) . . . . ?
C24 P2 C4 C5 -51.93(16) . . . . ?
C24 P2 C18 C19 165.11(12) . . . . ?
C24 P2 C18 C23 -17.22(16) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C24 C29 C28 1.5(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C24 -1.7(3) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
C30 P3 C10 C9 97.15(12) . . . . ?
C30 P3 C10 C11 -76.17(15) . . . . ?
C30 P3 C36 C37 136.62(13) . . . . ?
C30 P3 C36 C41 -47.78(13) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C30 C35 C34 1.7(2) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C30 -1.7(3) . . . . ?
C35 C30 C31 C32 -0.5(2) . . . . ?
C36 P3 C10 C9 -155.80(11) . . . . ?
C36 P3 C10 C11 30.88(16) . . . . ?
C36 P3 C30 C31 -40.95(14) . . . . ?
C36 P3 C30 C35 144.78(13) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C37 C36 C41 C40 1.0(2) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C36 -1.1(3) . . . . ?
C41 C36 C37 C38 0.2(2) . . . . ?
O1S C1S C2S C3S -13.0(7) . . . . ?
C1S O1S C4S C3S -39.6(8) . . . . ?
C1S C2S C3S C4S -10.1(8) . . . . ?
C2S C3S C4S O1S 30.8(9) . . . . ?
C4S O1S C1S C2S 34.8(7) . . . . ?
O1SB C1SB C2SB C3SB 28.6(11) . . . . ?
C1SB O1SB C4SB C3SB 38.4(12) . . . . ?
C1SB C2SB C3SB C4SB -6.4(15) . . . . ?
C2SB C3SB C4SB O1SB -19.1(16) . . . . ?
C4SB O1SB C1SB C2SB -42.1(9) . . . . ?
C1SC C2SC C3SC C4SC 0.0 . . . . ?
C2SC C1SC C6SC C5SC 0.0 . . . . ?
C2SC C3SC C4SC C5SC 0.0 . . . . ?
C3SC C4SC C5SC C6SC 0.0 . . . . ?
C4SC C5SC C6SC C1SC 0.0 . . . . ?
C6SC C1SC C2SC C3SC 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, C6H6'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Thomas_JM-117
_database_code_depnum_ccdc_archive 'CCDC 2354345'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Co N2 P2, C12 H24 K O6, 4(C6 H6)'
_chemical_formula_sum            'C74 H80 Co K N2 O6 P2'
_chemical_formula_weight         1253.37
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.2827(5)
_cell_length_b                   24.3783(12)
_cell_length_c                   46.956(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12915.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.219
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.5487.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0440
0.00 1.00 -1.00 0.0780
0.00 -1.00 1.00 0.0390
0.00 0.00 1.00 0.0050
0.00 0.00 -1.00 0.0710
0.00 1.00 0.00 0.0840
0.00 -1.00 -1.00 0.0460
1.00 0.00 -1.00 0.0930
1.00 0.00 0.00 0.0920

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            292204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                23207
_reflns_number_total             26444
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.492(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         26444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.078
_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)+(0.0636P)²+5.6899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.508(12)
 0.492(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C45(H45A,H45B), C46(H46A,H46B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
  C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
  C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S), C7S(H7S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S),
 C13S(H13S), C14S(H14S), C15S(H15S), C16S(H16S), C17S(H17S), C18S(H18S),
 C19S(H19S), C20S(H20S), C21S(H21S), C22S(H22S), C23S(H23S), C24S(H24S),
 C25S(H25S), C26S(H26S), C27S(H27S), C28S(H28S), C29S(H29S), C30S(H30S),
 C31S(H31S), C32S(H32S), C33S(H33S), C34S(H34S), C35S(H35S), C36S(H36S),
 C37S(H37S), C38S(H38S), C39S(H39S), C40S(H40S), C41S(H41S), C42S(H42S),
 C43S(H43S), C44S(H44S), C45S(H45S), C46S(H46S), C47S(H47S), C48S(H48S)
3.c Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C7S(C8S,C9S,C10S,C11S,C12S), C19S(C20S,C21S,C22S,
 C23S,C24S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.95592(5) 0.52178(2) 0.61488(2) 0.03186(12) Uani 1 1 d . . . . .
Co2 Co 0.57980(5) 0.47553(2) 0.37954(2) 0.02970(12) Uani 1 1 d . . . . .
K1 K 0.76655(8) 0.50039(4) 0.50135(2) 0.03602(19) Uani 1 1 d . . . . .
P1 P 1.09688(9) 0.52408(4) 0.58546(2) 0.0308(2) Uani 1 1 d . . . . .
P2 P 0.91442(9) 0.60508(4) 0.62240(2) 0.0320(2) Uani 1 1 d . . . . .
P3 P 0.43878(9) 0.47857(4) 0.40923(2) 0.0296(2) Uani 1 1 d . . . . .
P4 P 0.61921(9) 0.39111(4) 0.37527(2) 0.0298(2) Uani 1 1 d . . . . .
O1 O 0.6412(3) 0.58147(12) 0.47520(6) 0.0429(7) Uani 1 1 d . . . . .
O2 O 0.8509(3) 0.54304(13) 0.44958(6) 0.0416(7) Uani 1 1 d . . . . .
O3 O 0.9448(3) 0.44561(13) 0.47097(7) 0.0463(7) Uani 1 1 d . . . . .
O4 O 0.8849(3) 0.41622(13) 0.52650(7) 0.0437(7) Uani 1 1 d . . . . .
O5 O 0.6726(3) 0.45287(12) 0.55127(6) 0.0398(7) Uani 1 1 d . . . . .
O6 O 0.5856(3) 0.55326(13) 0.53106(7) 0.0446(7) Uani 1 1 d . . . . .
N1 N 0.9717(3) 0.44435(14) 0.61306(7) 0.0382(8) Uani 1 1 d . . . . .
N2 N 0.8362(3) 0.50558(15) 0.64180(7) 0.0380(8) Uani 1 1 d . . . . .
N3 N 0.5682(3) 0.55322(13) 0.37854(7) 0.0364(8) Uani 1 1 d . . . . .
N4 N 0.6992(3) 0.48689(14) 0.35174(7) 0.0357(8) Uani 1 1 d . . . . .
C1 C 1.1277(4) 0.45148(16) 0.57965(8) 0.0350(9) Uani 1 1 d . . . . .
C2 C 1.0537(4) 0.41839(17) 0.59678(8) 0.0375(9) Uani 1 1 d . . . . .
C3 C 1.0736(5) 0.36057(18) 0.59525(10) 0.0461(11) Uani 1 1 d . . . . .
H3 H 1.028133 0.336571 0.606846 0.055 Uiso 1 1 calc R U . . .
C4 C 1.1576(5) 0.33930(19) 0.57725(10) 0.0513(13) Uani 1 1 d . . . . .
H4 H 1.167438 0.300630 0.576389 0.062 Uiso 1 1 calc R U . . .
C5 C 1.2285(5) 0.37212(19) 0.56032(10) 0.0486(12) Uani 1 1 d . . . . .
H5 H 1.286096 0.356594 0.547959 0.058 Uiso 1 1 calc R U . . .
C6 C 1.2126(5) 0.42860(18) 0.56196(9) 0.0427(10) Uani 1 1 d . . . . .
H6 H 1.261093 0.451988 0.550724 0.051 Uiso 1 1 calc R U . . .
C7 C 0.9001(4) 0.41233(18) 0.63240(9) 0.0446(11) Uani 1 1 d . . . . .
H7A H 0.950408 0.397593 0.647890 0.054 Uiso 1 1 calc R U . . .
H7B H 0.864478 0.380974 0.622090 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8037(5) 0.44748(18) 0.64483(11) 0.0471(12) Uani 1 1 d . . . . .
H8A H 0.728108 0.440314 0.634808 0.056 Uiso 1 1 calc R U . . .
H8B H 0.792841 0.438451 0.665214 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7719(4) 0.54411(19) 0.65525(9) 0.0407(10) Uani 1 1 d . . . . .
C10 C 0.7989(4) 0.60003(19) 0.64934(9) 0.0391(10) Uani 1 1 d . . . . .
C11 C 0.7398(5) 0.6425(2) 0.66234(10) 0.0508(12) Uani 1 1 d . . . . .
H11 H 0.759762 0.679324 0.657706 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6507(5) 0.6322(2) 0.68227(11) 0.0583(14) Uani 1 1 d . . . . .
H12 H 0.610333 0.661459 0.691434 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6226(5) 0.5781(3) 0.68833(11) 0.0612(15) Uani 1 1 d . . . . .
H13 H 0.561858 0.570612 0.701783 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6806(4) 0.5344(2) 0.67532(10) 0.0470(11) Uani 1 1 d . . . . .
H14 H 0.658849 0.497781 0.679935 0.056 Uiso 1 1 calc R U . . .
C15 C 1.0863(4) 0.55368(15) 0.54936(8) 0.0329(8) Uani 1 1 d . . . . .
C16 C 0.9758(4) 0.57030(16) 0.53955(9) 0.0361(9) Uani 1 1 d . . . . .
H16 H 0.907995 0.566054 0.551337 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9639(4) 0.59321(17) 0.51245(9) 0.0397(10) Uani 1 1 d . . . . .
H17 H 0.888241 0.605069 0.506074 0.048 Uiso 1 1 calc R U . . .
C18 C 1.0609(5) 0.59880(17) 0.49487(9) 0.0436(11) Uani 1 1 d . . . . .
H18 H 1.052014 0.614082 0.476378 0.052 Uiso 1 1 calc R U . . .
C19 C 1.1717(5) 0.58193(18) 0.50436(9) 0.0430(10) Uani 1 1 d . . . . .
H19 H 1.238993 0.585302 0.492307 0.052 Uiso 1 1 calc R U . . .
C20 C 1.1838(4) 0.56006(17) 0.53162(9) 0.0375(9) Uani 1 1 d . . . . .
H20 H 1.259996 0.549332 0.538177 0.045 Uiso 1 1 calc R U . . .
C21 C 1.2400(4) 0.55155(16) 0.59784(8) 0.0324(8) Uani 1 1 d . . . . .
C22 C 1.2730(4) 0.60618(16) 0.59282(8) 0.0337(8) Uani 1 1 d . . . . .
H22 H 1.226948 0.628419 0.580436 0.040 Uiso 1 1 calc R U . . .
C23 C 1.3729(4) 0.62780(18) 0.60593(9) 0.0392(10) Uani 1 1 d . . . . .
H23 H 1.395370 0.664641 0.602144 0.047 Uiso 1 1 calc R U . . .
C24 C 1.4403(4) 0.59642(19) 0.62446(9) 0.0419(10) Uani 1 1 d . . . . .
H24 H 1.507631 0.611753 0.633626 0.050 Uiso 1 1 calc R U . . .
C25 C 1.4083(4) 0.54247(19) 0.62944(9) 0.0401(10) Uani 1 1 d . . . . .
H25 H 1.454270 0.520559 0.641997 0.048 Uiso 1 1 calc R U . . .
C26 C 1.3094(4) 0.52018(17) 0.61619(8) 0.0342(8) Uani 1 1 d . . . . .
H26 H 1.288777 0.483006 0.619688 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0190(4) 0.65491(17) 0.63823(8) 0.0326(9) Uani 1 1 d . . . . .
C28 C 1.1203(4) 0.63443(17) 0.65117(8) 0.0341(9) Uani 1 1 d . . . . .
H28 H 1.138000 0.596403 0.649943 0.041 Uiso 1 1 calc R U . . .
C29 C 1.1963(4) 0.66945(19) 0.66598(9) 0.0408(10) Uani 1 1 d . . . . .
H29 H 1.266081 0.655290 0.674576 0.049 Uiso 1 1 calc R U . . .
C30 C 1.1701(4) 0.72480(19) 0.66817(9) 0.0432(10) Uani 1 1 d . . . . .
H30 H 1.220857 0.748319 0.678744 0.052 Uiso 1 1 calc R U . . .
C31 C 1.0705(4) 0.74590(17) 0.65503(9) 0.0392(10) Uani 1 1 d . . . . .
H31 H 1.053593 0.783999 0.656221 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9954(4) 0.71133(18) 0.64010(9) 0.0372(9) Uani 1 1 d . . . . .
H32 H 0.927142 0.725991 0.631018 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8456(4) 0.64690(15) 0.59419(8) 0.0322(8) Uani 1 1 d . . . . .
C34 C 0.7255(4) 0.64381(18) 0.58893(9) 0.0380(9) Uani 1 1 d . . . . .
H34 H 0.676912 0.622350 0.601142 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6740(4) 0.67127(19) 0.56626(10) 0.0460(11) Uani 1 1 d . . . . .
H35 H 0.590970 0.668796 0.563130 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7444(4) 0.70256(18) 0.54805(10) 0.0421(10) Uani 1 1 d . . . . .
H36 H 0.709625 0.721967 0.532625 0.051 Uiso 1 1 calc R U . . .
C37 C 0.8655(4) 0.70509(17) 0.55265(9) 0.0400(10) Uani 1 1 d . . . . .
H37 H 0.914264 0.725680 0.540084 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9159(4) 0.67774(16) 0.57550(8) 0.0345(9) Uani 1 1 d . . . . .
H38 H 0.999016 0.679897 0.578532 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4180(4) 0.55204(16) 0.41388(8) 0.0347(9) Uani 1 1 d . . . . .
C40 C 0.4962(4) 0.58246(16) 0.39588(8) 0.0360(9) Uani 1 1 d . . . . .
C41 C 0.4924(5) 0.64046(17) 0.39820(9) 0.0435(11) Uani 1 1 d . . . . .
H41 H 0.544252 0.662237 0.386965 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4140(5) 0.66554(18) 0.41661(10) 0.0505(13) Uani 1 1 d . . . . .
H42 H 0.412683 0.704456 0.417667 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3373(5) 0.63570(18) 0.43359(10) 0.0487(12) Uani 1 1 d . . . . .
H43 H 0.283769 0.653800 0.446076 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3399(4) 0.57836(18) 0.43206(9) 0.0404(10) Uani 1 1 d . . . . .
H44 H 0.287606 0.557350 0.443573 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6581(5) 0.58183(17) 0.36155(9) 0.0442(11) Uani 1 1 d . . . . .
H45A H 0.720838 0.596443 0.374182 0.053 Uiso 1 1 calc R U . . .
H45B H 0.621377 0.613010 0.351314 0.053 Uiso 1 1 calc R U . . .
C46 C 0.7110(4) 0.54224(18) 0.34054(10) 0.0454(11) Uani 1 1 d . . . . .
H46A H 0.669336 0.545173 0.322039 0.055 Uiso 1 1 calc R U . . .
H46B H 0.795698 0.550983 0.337455 0.055 Uiso 1 1 calc R U . . .
C47 C 0.7573(4) 0.44605(18) 0.33851(9) 0.0367(9) Uani 1 1 d . . . . .
C48 C 0.7346(4) 0.39147(17) 0.34814(8) 0.0336(9) Uani 1 1 d . . . . .
C49 C 0.7938(4) 0.34696(19) 0.33682(9) 0.0409(10) Uani 1 1 d . . . . .
H49 H 0.777310 0.311214 0.343823 0.049 Uiso 1 1 calc R U . . .
C50 C 0.8774(5) 0.3537(2) 0.31530(10) 0.0501(12) Uani 1 1 d . . . . .
H50 H 0.919830 0.323087 0.307993 0.060 Uiso 1 1 calc R U . . .
C51 C 0.8976(4) 0.4061(2) 0.30474(10) 0.0516(12) Uani 1 1 d . . . . .
H51 H 0.952418 0.410927 0.289593 0.062 Uiso 1 1 calc R U . . .
C52 C 0.8400(4) 0.4513(2) 0.31566(10) 0.0471(11) Uani 1 1 d . . . . .
H52 H 0.855665 0.486498 0.307866 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4483(4) 0.45146(15) 0.44603(8) 0.0320(8) Uani 1 1 d . . . . .
C54 C 0.5587(4) 0.43497(16) 0.45580(8) 0.0343(9) Uani 1 1 d . . . . .
H54 H 0.626352 0.438324 0.443891 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5700(4) 0.41335(17) 0.48328(9) 0.0391(10) Uani 1 1 d . . . . .
H55 H 0.645534 0.401756 0.489889 0.047 Uiso 1 1 calc R U . . .
C56 C 0.4733(4) 0.40876(18) 0.50073(9) 0.0423(10) Uani 1 1 d . . . . .
H56 H 0.481925 0.394106 0.519361 0.051 Uiso 1 1 calc R U . . .
C57 C 0.3625(5) 0.42552(19) 0.49121(9) 0.0427(10) Uani 1 1 d . . . . .
H57 H 0.295387 0.422711 0.503322 0.051 Uiso 1 1 calc R U . . .
C58 C 0.3506(4) 0.44650(17) 0.46373(9) 0.0372(9) Uani 1 1 d . . . . .
H58 H 0.274774 0.457507 0.457077 0.045 Uiso 1 1 calc R U . . .
C59 C 0.2905(4) 0.45430(16) 0.39824(8) 0.0312(8) Uani 1 1 d . . . . .
C60 C 0.2514(4) 0.40087(17) 0.40350(8) 0.0347(9) Uani 1 1 d . . . . .
H60 H 0.296792 0.377797 0.415621 0.042 Uiso 1 1 calc R U . . .
C61 C 0.1488(4) 0.38085(18) 0.39152(9) 0.0396(10) Uani 1 1 d . . . . .
H61 H 0.123517 0.344553 0.395699 0.048 Uiso 1 1 calc R U . . .
C62 C 0.0819(4) 0.4136(2) 0.37334(9) 0.0418(10) Uani 1 1 d . . . . .
H62 H 0.012070 0.399512 0.364701 0.050 Uiso 1 1 calc R U . . .
C63 C 0.1179(4) 0.46666(19) 0.36797(9) 0.0397(10) Uani 1 1 d . . . . .
H63 H 0.072130 0.489480 0.355814 0.048 Uiso 1 1 calc R U . . .
C64 C 0.2217(4) 0.48695(17) 0.38039(8) 0.0354(9) Uani 1 1 d . . . . .
H64 H 0.245639 0.523585 0.376585 0.042 Uiso 1 1 calc R U . . .
C65 C 0.6856(4) 0.35192(16) 0.40496(8) 0.0324(8) Uani 1 1 d . . . . .
C66 C 0.6143(4) 0.32284(16) 0.42399(8) 0.0360(9) Uani 1 1 d . . . . .
H66 H 0.531334 0.320410 0.420737 0.043 Uiso 1 1 calc R U . . .
C67 C 0.6639(4) 0.29734(17) 0.44774(9) 0.0389(10) Uani 1 1 d . . . . .
H67 H 0.614646 0.277884 0.460672 0.047 Uiso 1 1 calc R U . . .
C68 C 0.7840(5) 0.30030(18) 0.45247(9) 0.0441(11) Uani 1 1 d . . . . .
H68 H 0.817561 0.282567 0.468583 0.053 Uiso 1 1 calc R U . . .
C69 C 0.8565(5) 0.32907(19) 0.43382(10) 0.0460(11) Uani 1 1 d . . . . .
H69 H 0.939394 0.331196 0.437158 0.055 Uiso 1 1 calc R U . . .
C70 C 0.8066(4) 0.35488(17) 0.41012(9) 0.0386(9) Uani 1 1 d . . . . .
H70 H 0.856038 0.374699 0.397384 0.046 Uiso 1 1 calc R U . . .
C71 C 0.5113(4) 0.34077(16) 0.36170(8) 0.0324(8) Uani 1 1 d . . . . .
C72 C 0.4068(4) 0.35996(18) 0.34994(9) 0.0372(9) Uani 1 1 d . . . . .
H72 H 0.392134 0.398311 0.349325 0.045 Uiso 1 1 calc R U . . .
C73 C 0.3229(4) 0.3238(2) 0.33898(10) 0.0479(11) Uani 1 1 d . . . . .
H73 H 0.250854 0.337334 0.331227 0.057 Uiso 1 1 calc R U . . .
C74 C 0.3452(5) 0.26791(19) 0.33946(10) 0.0485(12) Uani 1 1 d . . . . .
H74 H 0.287770 0.243187 0.332119 0.058 Uiso 1 1 calc R U . . .
C75 C 0.4494(5) 0.24781(19) 0.35041(10) 0.0444(11) Uani 1 1 d . . . . .
H75 H 0.464744 0.209487 0.350247 0.053 Uiso 1 1 calc R U . . .
C76 C 0.5320(4) 0.28377(17) 0.36167(9) 0.0369(9) Uani 1 1 d . . . . .
H76 H 0.603549 0.269836 0.369498 0.044 Uiso 1 1 calc R U . . .
C77 C 0.7037(5) 0.6127(2) 0.45458(10) 0.0484(11) Uani 1 1 d . . . . .
H77A H 0.762981 0.636365 0.464104 0.058 Uiso 1 1 calc R U . . .
H77B H 0.647777 0.636582 0.444058 0.058 Uiso 1 1 calc R U . . .
C78 C 0.7640(5) 0.5747(2) 0.43443(9) 0.0496(12) Uani 1 1 d . . . . .
H78A H 0.705066 0.549878 0.425603 0.060 Uiso 1 1 calc R U . . .
H78B H 0.802961 0.595935 0.419099 0.060 Uiso 1 1 calc R U . . .
C79 C 0.9081(5) 0.5043(2) 0.43173(10) 0.0509(12) Uani 1 1 d . . . . .
H79A H 0.944594 0.523151 0.415246 0.061 Uiso 1 1 calc R U . . .
H79B H 0.849623 0.477431 0.424452 0.061 Uiso 1 1 calc R U . . .
C80 C 1.0013(4) 0.4755(2) 0.44864(10) 0.0493(11) Uani 1 1 d . . . . .
H80A H 1.046226 0.450049 0.436240 0.059 Uiso 1 1 calc R U . . .
H80B H 1.057388 0.502474 0.456763 0.059 Uiso 1 1 calc R U . . .
C81 C 1.0280(4) 0.4211(2) 0.48945(12) 0.0533(12) Uani 1 1 d . . . . .
H81A H 1.071269 0.449814 0.500115 0.064 Uiso 1 1 calc R U . . .
H81B H 1.086262 0.399661 0.478280 0.064 Uiso 1 1 calc R U . . .
C82 C 0.9644(4) 0.3841(2) 0.50980(11) 0.0497(11) Uani 1 1 d . . . . .
H82A H 0.919844 0.355807 0.499150 0.060 Uiso 1 1 calc R U . . .
H82B H 1.022277 0.365448 0.522336 0.060 Uiso 1 1 calc R U . . .
C83 C 0.8183(4) 0.38334(19) 0.54563(10) 0.0462(11) Uani 1 1 d . . . . .
H83A H 0.871793 0.358092 0.556007 0.055 Uiso 1 1 calc R U . . .
H83B H 0.759961 0.361082 0.534941 0.055 Uiso 1 1 calc R U . . .
C84 C 0.7555(4) 0.4199(2) 0.56627(10) 0.0471(11) Uani 1 1 d . . . . .
H84A H 0.713903 0.397461 0.580716 0.057 Uiso 1 1 calc R U . . .
H84B H 0.813615 0.443586 0.576203 0.057 Uiso 1 1 calc R U . . .
C85 C 0.6189(5) 0.4920(2) 0.56969(9) 0.0480(11) Uani 1 1 d . . . . .
H85A H 0.679861 0.517253 0.577305 0.058 Uiso 1 1 calc R U . . .
H85B H 0.580737 0.473050 0.585931 0.058 Uiso 1 1 calc R U . . .
C86 C 0.5288(4) 0.5235(2) 0.55337(10) 0.0491(11) Uani 1 1 d . . . . .
H86A H 0.469460 0.498011 0.545205 0.059 Uiso 1 1 calc R U . . .
H86B H 0.487064 0.549242 0.566225 0.059 Uiso 1 1 calc R U . . .
C87 C 0.5028(4) 0.5803(2) 0.51326(12) 0.0532(12) Uani 1 1 d . . . . .
H87A H 0.448955 0.603140 0.524957 0.064 Uiso 1 1 calc R U . . .
H87B H 0.454409 0.552913 0.502914 0.064 Uiso 1 1 calc R U . . .
C88 C 0.5678(4) 0.6157(2) 0.49247(11) 0.0491(11) Uani 1 1 d . . . . .
H88A H 0.510678 0.635833 0.480365 0.059 Uiso 1 1 calc R U . . .
H88B H 0.617093 0.642794 0.502772 0.059 Uiso 1 1 calc R U . . .
K2 K 0.34492(9) 0.58788(3) 0.24815(2) 0.0378(2) Uani 1 1 d . . . . .
O7 O 0.4511(3) 0.48847(14) 0.23525(7) 0.0541(8) Uani 1 1 d . . . . .
O8 O 0.3847(3) 0.55994(13) 0.19142(7) 0.0496(8) Uani 1 1 d . . . . .
O9 O 0.2454(3) 0.65141(15) 0.20392(7) 0.0521(8) Uani 1 1 d . . . . .
O10 O 0.2478(3) 0.69109(14) 0.26019(7) 0.0513(8) Uani 1 1 d . . . . .
O11 O 0.2985(3) 0.61831(13) 0.30462(6) 0.0463(7) Uani 1 1 d . . . . .
O12 O 0.4450(3) 0.52857(13) 0.29148(6) 0.0493(8) Uani 1 1 d . . . . .
C1S C 0.5652(4) 0.68275(15) 0.25900(10) 0.086(2) Uani 1 1 d G . . . .
H1S H 0.521516 0.710818 0.268303 0.103 Uiso 1 1 calc R U . . .
C2S C 0.5655(3) 0.67963(14) 0.22944(10) 0.0713(17) Uani 1 1 d G . . . .
H2S H 0.522029 0.705562 0.218544 0.086 Uiso 1 1 calc R U . . .
C3S C 0.6295(4) 0.63856(15) 0.21582(6) 0.0660(15) Uani 1 1 d G . . . .
H3S H 0.629718 0.636424 0.195622 0.079 Uiso 1 1 calc R U . . .
C4S C 0.6932(4) 0.60061(13) 0.23176(8) 0.0667(16) Uani 1 1 d G . . . .
H4S H 0.736895 0.572541 0.222459 0.080 Uiso 1 1 calc R U . . .
C5S C 0.6929(4) 0.60373(15) 0.26132(7) 0.078(2) Uani 1 1 d G . . . .
H5S H 0.736383 0.577796 0.272217 0.094 Uiso 1 1 calc R U . . .
C6S C 0.6289(4) 0.64480(18) 0.27494(6) 0.088(2) Uani 1 1 d G . . . .
H6S H 0.628695 0.646934 0.295140 0.106 Uiso 1 1 calc R U . . .
C7S C 0.1342(4) 0.4938(2) 0.27165(13) 0.089(2) Uani 1 1 d G . . . .
H7S H 0.169704 0.470693 0.285534 0.107 Uiso 1 1 calc R U . . .
C8S C 0.1465(4) 0.4817(2) 0.24287(16) 0.111(3) Uani 1 1 d G . . . .
H8S H 0.190494 0.450426 0.237081 0.133 Uiso 1 1 calc R U . . .
C9S C 0.0946(6) 0.5155(3) 0.22255(9) 0.119(4) Uani 1 1 d G . . . .
H9S H 0.103006 0.507288 0.202876 0.142 Uiso 1 1 calc R U . . .
C10S C 0.0302(5) 0.5613(3) 0.23101(14) 0.125(4) Uani 1 1 d G . . . .
H10S H -0.005273 0.584416 0.217124 0.150 Uiso 1 1 calc R U . . .
C11S C 0.0179(4) 0.57337(19) 0.25979(17) 0.109(3) Uani 1 1 d G . . . .
H11S H -0.026065 0.604684 0.265577 0.131 Uiso 1 1 calc R U . . .
C12S C 0.0699(5) 0.5396(2) 0.28011(9) 0.083(2) Uani 1 1 d G . . . .
H12S H 0.061423 0.547823 0.299782 0.099 Uiso 1 1 calc R U . . .
C89 C 0.4942(5) 0.4825(2) 0.20691(10) 0.0542(12) Uani 1 1 d . . . . .
H89A H 0.509999 0.443331 0.202906 0.065 Uiso 1 1 calc R U . . .
H89B H 0.569577 0.502945 0.204771 0.065 Uiso 1 1 calc R U . . .
C90 C 0.4044(5) 0.5042(2) 0.18611(11) 0.0575(14) Uani 1 1 d . . . . .
H90A H 0.433754 0.499192 0.166413 0.069 Uiso 1 1 calc R U . . .
H90B H 0.329222 0.483604 0.188114 0.069 Uiso 1 1 calc R U . . .
C91 C 0.3081(5) 0.5845(2) 0.17087(9) 0.0530(12) Uani 1 1 d . . . . .
H91A H 0.228985 0.567049 0.171725 0.064 Uiso 1 1 calc R U . . .
H91B H 0.340692 0.578893 0.151515 0.064 Uiso 1 1 calc R U . . .
C92 C 0.2969(5) 0.6439(2) 0.17669(10) 0.0531(12) Uani 1 1 d . . . . .
H92A H 0.376108 0.661428 0.176126 0.064 Uiso 1 1 calc R U . . .
H92B H 0.246647 0.661369 0.161975 0.064 Uiso 1 1 calc R U . . .
C93 C 0.2273(5) 0.7072(2) 0.21072(11) 0.0536(13) Uani 1 1 d . . . . .
H93A H 0.175810 0.724352 0.196154 0.064 Uiso 1 1 calc R U . . .
H93B H 0.304208 0.726691 0.210740 0.064 Uiso 1 1 calc R U . . .
C94 C 0.1710(5) 0.7121(2) 0.23909(11) 0.0568(13) Uani 1 1 d . . . . .
H94A H 0.153280 0.751068 0.243145 0.068 Uiso 1 1 calc R U . . .
H94B H 0.095460 0.691428 0.239302 0.068 Uiso 1 1 calc R U . . .
C95 C 0.2026(5) 0.6980(2) 0.28830(10) 0.0538(13) Uani 1 1 d . . . . .
H95A H 0.124997 0.679248 0.289995 0.065 Uiso 1 1 calc R U . . .
H95B H 0.190507 0.737463 0.292243 0.065 Uiso 1 1 calc R U . . .
C96 C 0.2867(5) 0.6747(2) 0.30928(11) 0.0544(12) Uani 1 1 d . . . . .
H96A H 0.364886 0.692741 0.307308 0.065 Uiso 1 1 calc R U . . .
H96B H 0.257261 0.681320 0.328831 0.065 Uiso 1 1 calc R U . . .
C97 C 0.3732(5) 0.5926(2) 0.32515(9) 0.0506(12) Uani 1 1 d . . . . .
H97A H 0.337332 0.596143 0.344303 0.061 Uiso 1 1 calc R U . . .
H97B H 0.451224 0.611197 0.325461 0.061 Uiso 1 1 calc R U . . .
C98 C 0.3899(5) 0.5335(2) 0.31823(9) 0.0500(12) Uani 1 1 d . . . . .
H98A H 0.439522 0.515891 0.333009 0.060 Uiso 1 1 calc R U . . .
H98B H 0.312031 0.514772 0.317895 0.060 Uiso 1 1 calc R U . . .
C99 C 0.4775(5) 0.4730(2) 0.28533(11) 0.0539(12) Uani 1 1 d . . . . .
H99A H 0.406518 0.449146 0.285999 0.065 Uiso 1 1 calc R U . . .
H99B H 0.534939 0.459622 0.299684 0.065 Uiso 1 1 calc R U . . .
C100 C 0.5325(5) 0.4710(2) 0.25592(11) 0.0577(13) Uani 1 1 d . . . . .
H10A H 0.603421 0.494935 0.255422 0.069 Uiso 1 1 calc R U . . .
H10B H 0.558109 0.433055 0.251642 0.069 Uiso 1 1 calc R U . . .
C13S C 0.5973(5) 0.2710(2) 0.55342(12) 0.0605(14) Uani 1 1 d . . . . .
H13S H 0.525975 0.290250 0.557412 0.073 Uiso 1 1 calc R U . . .
C14S C 0.6134(6) 0.2469(2) 0.52691(12) 0.0617(15) Uani 1 1 d . . . . .
H14S H 0.553910 0.249803 0.512689 0.074 Uiso 1 1 calc R U . . .
C15S C 0.7166(6) 0.2187(2) 0.52149(11) 0.0573(14) Uani 1 1 d . . . . .
H15S H 0.727846 0.201871 0.503457 0.069 Uiso 1 1 calc R U . . .
C16S C 0.8040(6) 0.2147(2) 0.54196(11) 0.0564(13) Uani 1 1 d . . . . .
H16S H 0.875188 0.195309 0.538035 0.068 Uiso 1 1 calc R U . . .
C17S C 0.7870(5) 0.2392(2) 0.56833(11) 0.0539(12) Uani 1 1 d . . . . .
H17S H 0.846692 0.236695 0.582536 0.065 Uiso 1 1 calc R U . . .
C18S C 0.6836(5) 0.2672(2) 0.57386(12) 0.0548(13) Uani 1 1 d . . . . .
H18S H 0.672049 0.283967 0.591909 0.066 Uiso 1 1 calc R U . . .
C19S C 0.4998(4) 0.37683(16) 0.64211(10) 0.080(2) Uani 1 1 d G . . . .
H19S H 0.512371 0.414926 0.645116 0.096 Uiso 1 1 calc R U . . .
C20S C 0.5490(3) 0.3388(2) 0.66071(8) 0.099(3) Uani 1 1 d G . . . .
H20S H 0.595140 0.350829 0.676429 0.119 Uiso 1 1 calc R U . . .
C21S C 0.5306(4) 0.2830(2) 0.65632(9) 0.095(3) Uani 1 1 d G . . . .
H21S H 0.564210 0.256992 0.669030 0.113 Uiso 1 1 calc R U . . .
C22S C 0.4631(4) 0.26535(13) 0.63332(11) 0.0758(18) Uani 1 1 d G . . . .
H22S H 0.450512 0.227251 0.630318 0.091 Uiso 1 1 calc R U . . .
C23S C 0.4139(4) 0.30342(17) 0.61472(8) 0.0697(16) Uani 1 1 d G . . . .
H23S H 0.367742 0.291347 0.599005 0.084 Uiso 1 1 calc R U . . .
C24S C 0.4323(4) 0.35916(15) 0.61912(8) 0.0639(15) Uani 1 1 d G . . . .
H24S H 0.398671 0.385184 0.606404 0.077 Uiso 1 1 calc R U . . .
C25S C 0.4270(6) 0.6687(3) 0.73773(15) 0.0762(18) Uani 1 1 d . . . . .
H25S H 0.454801 0.633559 0.732185 0.091 Uiso 1 1 calc R U . . .
C26S C 0.3900(6) 0.6764(3) 0.76426(16) 0.0759(18) Uani 1 1 d . . . . .
H26S H 0.390619 0.646781 0.777423 0.091 Uiso 1 1 calc R U . . .
C27S C 0.3500(6) 0.7282(3) 0.77276(13) 0.0695(16) Uani 1 1 d . . . . .
H27S H 0.323901 0.734178 0.791748 0.083 Uiso 1 1 calc R U . . .
C28S C 0.3489(5) 0.7703(3) 0.75324(13) 0.0658(15) Uani 1 1 d . . . . .
H28S H 0.322454 0.805777 0.758757 0.079 Uiso 1 1 calc R U . . .
C29S C 0.3852(6) 0.7613(3) 0.72635(14) 0.0692(16) Uani 1 1 d . . . . .
H29S H 0.382835 0.790302 0.712848 0.083 Uiso 1 1 calc R U . . .
C30S C 0.4260(6) 0.7103(3) 0.71822(14) 0.0756(18) Uani 1 1 d . . . . .
H30S H 0.452980 0.704128 0.699323 0.091 Uiso 1 1 calc R U . . .
C31S C 0.4188(5) 0.7474(2) 0.52692(12) 0.0592(14) Uani 1 1 d . . . . .
H31S H 0.481617 0.748135 0.513436 0.071 Uiso 1 1 calc R U . . .
C32S C 0.3143(5) 0.7210(2) 0.52034(11) 0.0535(13) Uani 1 1 d . . . . .
H32S H 0.305349 0.703110 0.502491 0.064 Uiso 1 1 calc R U . . .
C33S C 0.2232(5) 0.7206(2) 0.53970(12) 0.0536(12) Uani 1 1 d . . . . .
H33S H 0.150690 0.702783 0.535254 0.064 Uiso 1 1 calc R U . . .
C34S C 0.2376(5) 0.7465(2) 0.56588(12) 0.0569(13) Uani 1 1 d . . . . .
H34S H 0.174851 0.746296 0.579368 0.068 Uiso 1 1 calc R U . . .
C35S C 0.3428(6) 0.7723(2) 0.57226(12) 0.0580(14) Uani 1 1 d . . . . .
H35S H 0.352828 0.789912 0.590145 0.070 Uiso 1 1 calc R U . . .
C36S C 0.4326(5) 0.7725(2) 0.55276(12) 0.0588(14) Uani 1 1 d . . . . .
H36S H 0.505291 0.790317 0.557172 0.071 Uiso 1 1 calc R U . . .
C37S C 0.0644(4) 0.7411(2) 0.36990(11) 0.0504(11) Uani 1 1 d . . . . .
H37S H 0.082506 0.778963 0.371736 0.061 Uiso 1 1 calc R U . . .
C38S C -0.0291(5) 0.7245(2) 0.35341(13) 0.0625(15) Uani 1 1 d . . . . .
H38S H -0.075444 0.751101 0.343675 0.075 Uiso 1 1 calc R U . . .
C39S C -0.0566(6) 0.6702(2) 0.35079(13) 0.0709(17) Uani 1 1 d . . . . .
H39S H -0.122853 0.659304 0.339668 0.085 Uiso 1 1 calc R U . . .
C40S C 0.0112(6) 0.6312(2) 0.36416(12) 0.0659(16) Uani 1 1 d . . . . .
H40S H -0.006255 0.593368 0.361823 0.079 Uiso 1 1 calc R U . . .
C41S C 0.1044(5) 0.6474(2) 0.38092(11) 0.0581(13) Uani 1 1 d . . . . .
H41S H 0.150633 0.620758 0.390652 0.070 Uiso 1 1 calc R U . . .
C42S C 0.1312(5) 0.7028(2) 0.38366(10) 0.0510(12) Uani 1 1 d . . . . .
H42S H 0.196137 0.714001 0.395140 0.061 Uiso 1 1 calc R U . . .
C43S C 0.6498(6) 0.3324(2) 0.26464(11) 0.0580(14) Uani 1 1 d . . . . .
H43S H 0.725350 0.334102 0.273550 0.070 Uiso 1 1 calc R U . . .
C44S C 0.6416(5) 0.3311(2) 0.23481(11) 0.0538(13) Uani 1 1 d . . . . .
H44S H 0.711221 0.331050 0.223450 0.065 Uiso 1 1 calc R U . . .
C45S C 0.5315(5) 0.3300(2) 0.22221(11) 0.0527(12) Uani 1 1 d . . . . .
H45S H 0.525441 0.328749 0.202038 0.063 Uiso 1 1 calc R U . . .
C46S C 0.4286(6) 0.3306(3) 0.23876(12) 0.0647(15) Uani 1 1 d . . . . .
H46S H 0.352829 0.331188 0.229921 0.078 Uiso 1 1 calc R U . . .
C47S C 0.4377(5) 0.3304(2) 0.26737(11) 0.0582(14) Uani 1 1 d . . . . .
H47S H 0.367752 0.329656 0.278626 0.070 Uiso 1 1 calc R U . . .
C48S C 0.5491(5) 0.3313(2) 0.28089(10) 0.0545(13) Uani 1 1 d . . . . .
H48S H 0.554272 0.331020 0.301083 0.065 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 P1 2.1076(12) . ?
Co1 P2 2.1138(12) . ?
Co1 N1 1.898(3) . ?
Co1 N2 1.892(4) . ?
Co2 P3 2.1167(11) . ?
Co2 P4 2.1151(11) . ?
Co2 N3 1.899(3) . ?
Co2 N4 1.896(4) . ?
K1 O1 2.723(3) . ?
K1 O2 2.810(3) . ?
K1 O3 2.804(3) . ?
K1 O4 2.718(3) . ?
K1 O5 2.821(3) . ?
K1 O6 2.789(3) . ?
K1 C16 3.420(4) . ?
K1 C17 3.217(5) . ?
K1 C55 3.184(4) . ?
P1 C1 1.824(4) . ?
P1 C15 1.846(4) . ?
P1 C21 1.842(4) . ?
P2 C10 1.821(4) . ?
P2 C27 1.849(4) . ?
P2 C33 1.843(4) . ?
P3 C39 1.820(4) . ?
P3 C53 1.853(4) . ?
P3 C59 1.848(4) . ?
P4 C48 1.821(4) . ?
P4 C65 1.848(4) . ?
P4 C71 1.843(4) . ?
O1 C77 1.419(6) . ?
O1 C88 1.428(6) . ?
O2 C78 1.436(6) . ?
O2 C79 1.418(6) . ?
O3 C80 1.426(6) . ?
O3 C81 1.411(6) . ?
O4 C82 1.425(6) . ?
O4 C83 1.419(6) . ?
O5 C84 1.421(5) . ?
O5 C85 1.423(5) . ?
O6 C86 1.427(5) . ?
O6 C87 1.416(6) . ?
N1 C2 1.357(6) . ?
N1 C7 1.445(6) . ?
N2 C8 1.470(5) . ?
N2 C9 1.344(6) . ?
N3 C40 1.352(6) . ?
N3 C45 1.467(6) . ?
N4 C46 1.454(5) . ?
N4 C47 1.344(6) . ?
C1 C2 1.412(6) . ?
C1 C6 1.385(6) . ?
C2 C3 1.429(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.502(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.424(6) . ?
C9 C14 1.416(6) . ?
C10 C11 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 C20 1.389(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(6) . ?
C21 C26 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(6) . ?
C27 C32 1.404(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(6) . ?
C33 C38 1.402(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.430(6) . ?
C39 C44 1.385(6) . ?
C40 C41 1.419(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(6) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.504(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.429(6) . ?
C47 C52 1.428(6) . ?
C48 C49 1.381(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(6) . ?
C53 C58 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.399(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.369(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(6) . ?
C59 C64 1.392(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(6) . ?
C65 C70 1.389(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(6) . ?
C71 C76 1.409(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.392(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.373(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(6) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.490(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.493(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.496(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.495(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.487(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.495(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
K2 O7 2.771(3) . ?
K2 O8 2.786(3) . ?
K2 O9 2.824(3) . ?
K2 O10 2.802(3) . ?
K2 O11 2.803(3) . ?
K2 O12 2.740(3) . ?
K2 C1S 3.433(4) . ?
K2 C2S 3.460(4) . ?
K2 C7S 3.483(5) . ?
K2 C8S 3.430(5) . ?
O7 C89 1.424(5) . ?
O7 C100 1.402(6) . ?
O8 C90 1.400(6) . ?
O8 C91 1.427(6) . ?
O9 C92 1.416(6) . ?
O9 C93 1.411(6) . ?
O10 C94 1.412(6) . ?
O10 C95 1.425(5) . ?
O11 C96 1.398(6) . ?
O11 C97 1.426(6) . ?
O12 C98 1.407(5) . ?
O12 C99 1.433(6) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S H2S 0.9500 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S H8S 0.9500 . ?
C8S C9S 1.3900 . ?
C9S H9S 0.9500 . ?
C9S C10S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.3900 . ?
C12S H12S 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.503(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.479(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.481(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.482(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.489(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.515(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C13S H13S 0.9500 . ?
C13S C14S 1.389(8) . ?
C13S C18S 1.371(8) . ?
C14S H14S 0.9500 . ?
C14S C15S 1.375(9) . ?
C15S H15S 0.9500 . ?
C15S C16S 1.381(8) . ?
C16S H16S 0.9500 . ?
C16S C17S 1.388(7) . ?
C17S H17S 0.9500 . ?
C17S C18S 1.376(8) . ?
C18S H18S 0.9500 . ?
C19S H19S 0.9500 . ?
C19S C20S 1.3900 . ?
C19S C24S 1.3900 . ?
C20S H20S 0.9500 . ?
C20S C21S 1.3900 . ?
C21S H21S 0.9500 . ?
C21S C22S 1.3900 . ?
C22S H22S 0.9500 . ?
C22S C23S 1.3900 . ?
C23S H23S 0.9500 . ?
C23S C24S 1.3900 . ?
C24S H24S 0.9500 . ?
C25S H25S 0.9500 . ?
C25S C26S 1.327(9) . ?
C25S C30S 1.365(9) . ?
C26S H26S 0.9500 . ?
C26S C27S 1.399(9) . ?
C27S H27S 0.9500 . ?
C27S C28S 1.377(8) . ?
C28S H28S 0.9500 . ?
C28S C29S 1.346(8) . ?
C29S H29S 0.9500 . ?
C29S C30S 1.380(9) . ?
C30S H30S 0.9500 . ?
C31S H31S 0.9500 . ?
C31S C32S 1.379(8) . ?
C31S C36S 1.368(8) . ?
C32S H32S 0.9500 . ?
C32S C33S 1.372(8) . ?
C33S H33S 0.9500 . ?
C33S C34S 1.391(8) . ?
C34S H34S 0.9500 . ?
C34S C35S 1.376(8) . ?
C35S H35S 0.9500 . ?
C35S C36S 1.366(8) . ?
C36S H36S 0.9500 . ?
C37S H37S 0.9500 . ?
C37S C38S 1.370(8) . ?
C37S C42S 1.362(7) . ?
C38S H38S 0.9500 . ?
C38S C39S 1.366(8) . ?
C39S H39S 0.9500 . ?
C39S C40S 1.371(8) . ?
C40S H40S 0.9500 . ?
C40S C41S 1.372(8) . ?
C41S H41S 0.9500 . ?
C41S C42S 1.390(8) . ?
C42S H42S 0.9500 . ?
C43S H43S 0.9500 . ?
C43S C44S 1.404(7) . ?
C43S C48S 1.370(8) . ?
C44S H44S 0.9500 . ?
C44S C45S 1.376(8) . ?
C45S H45S 0.9500 . ?
C45S C46S 1.398(8) . ?
C46S H46S 0.9500 . ?
C46S C47S 1.348(7) . ?
C47S H47S 0.9500 . ?
C47S C48S 1.408(8) . ?
C48S H48S 0.9500 . ?

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
P1 Co1 P2 104.54(4) . . ?
N1 Co1 P1 85.76(12) . . ?
N1 Co1 P2 169.69(13) . . ?
N2 Co1 P1 169.28(12) . . ?
N2 Co1 P2 86.03(12) . . ?
N2 Co1 N1 83.66(17) . . ?
P4 Co2 P3 104.74(4) . . ?
N3 Co2 P3 85.95(12) . . ?
N3 Co2 P4 169.30(12) . . ?
N4 Co2 P3 169.21(11) . . ?
N4 Co2 P4 85.84(11) . . ?
N4 Co2 N3 83.48(15) . . ?
O1 K1 O2 61.13(10) . . ?
O1 K1 O3 119.25(10) . . ?
O1 K1 O5 118.53(10) . . ?
O1 K1 O6 60.66(10) . . ?
O1 K1 C16 103.49(10) . . ?
O1 K1 C17 85.52(10) . . ?
O1 K1 C55 90.11(10) . . ?
O2 K1 O5 176.29(10) . . ?
O2 K1 C16 92.03(10) . . ?
O2 K1 C17 69.23(10) . . ?
O2 K1 C55 104.59(10) . . ?
O3 K1 O2 59.54(10) . . ?
O3 K1 O5 119.78(10) . . ?
O3 K1 C16 90.52(11) . . ?
O3 K1 C17 85.46(11) . . ?
O3 K1 C55 92.67(11) . . ?
O4 K1 O1 177.49(11) . . ?
O4 K1 O2 119.25(10) . . ?
O4 K1 O3 60.61(10) . . ?
O4 K1 O5 60.90(10) . . ?
O4 K1 O6 119.43(10) . . ?
O4 K1 C16 79.01(10) . . ?
O4 K1 C17 96.93(11) . . ?
O4 K1 C55 87.41(11) . . ?
O5 K1 C16 91.62(10) . . ?
O5 K1 C17 114.48(10) . . ?
O5 K1 C55 71.71(10) . . ?
O6 K1 O2 120.66(10) . . ?
O6 K1 O3 178.72(11) . . ?
O6 K1 O5 59.93(9) . . ?
O6 K1 C16 90.74(11) . . ?
O6 K1 C17 95.79(11) . . ?
O6 K1 C55 86.06(11) . . ?
C17 K1 C16 24.04(10) . . ?
C55 K1 C16 162.29(11) . . ?
C55 K1 C17 173.64(11) . . ?
C1 P1 Co1 102.47(15) . . ?
C1 P1 C15 104.74(17) . . ?
C1 P1 C21 103.46(19) . . ?
C15 P1 Co1 124.29(15) . . ?
C21 P1 Co1 117.66(13) . . ?
C21 P1 C15 101.81(19) . . ?
C10 P2 Co1 102.10(15) . . ?
C10 P2 C27 102.81(19) . . ?
C10 P2 C33 103.6(2) . . ?
C27 P2 Co1 123.85(15) . . ?
C33 P2 Co1 120.32(13) . . ?
C33 P2 C27 101.21(18) . . ?
C39 P3 Co2 102.14(15) . . ?
C39 P3 C53 104.27(17) . . ?
C39 P3 C59 103.41(19) . . ?
C53 P3 Co2 123.92(14) . . ?
C59 P3 Co2 119.04(12) . . ?
C59 P3 C53 101.47(18) . . ?
C48 P4 Co2 102.23(14) . . ?
C48 P4 C65 103.93(19) . . ?
C48 P4 C71 103.51(18) . . ?
C65 P4 Co2 121.10(13) . . ?
C71 P4 Co2 122.81(14) . . ?
C71 P4 C65 100.61(18) . . ?
C77 O1 K1 116.1(3) . . ?
C77 O1 C88 111.2(4) . . ?
C88 O1 K1 118.0(2) . . ?
C78 O2 K1 113.3(3) . . ?
C79 O2 K1 114.8(3) . . ?
C79 O2 C78 112.0(3) . . ?
C80 O3 K1 116.8(3) . . ?
C81 O3 K1 111.5(3) . . ?
C81 O3 C80 111.8(4) . . ?
C82 O4 K1 119.0(3) . . ?
C83 O4 K1 116.2(3) . . ?
C83 O4 C82 111.8(4) . . ?
C84 O5 K1 113.4(3) . . ?
C84 O5 C85 111.0(3) . . ?
C85 O5 K1 112.9(3) . . ?
C86 O6 K1 117.5(3) . . ?
C87 O6 K1 113.8(3) . . ?
C87 O6 C86 112.0(4) . . ?
C2 N1 Co1 123.6(3) . . ?
C2 N1 C7 118.9(4) . . ?
C7 N1 Co1 117.2(3) . . ?
C8 N2 Co1 116.3(3) . . ?
C9 N2 Co1 123.6(3) . . ?
C9 N2 C8 119.6(4) . . ?
C40 N3 Co2 123.5(3) . . ?
C40 N3 C45 119.4(3) . . ?
C45 N3 Co2 116.1(3) . . ?
C46 N4 Co2 116.7(3) . . ?
C47 N4 Co2 123.8(3) . . ?
C47 N4 C46 118.4(4) . . ?
C2 C1 P1 110.9(3) . . ?
C6 C1 P1 127.7(3) . . ?
C6 C1 C2 121.3(4) . . ?
N1 C2 C1 117.2(4) . . ?
N1 C2 C3 126.5(4) . . ?
C1 C2 C3 116.2(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(5) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
N1 C7 C8 109.9(4) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N2 C8 C7 109.4(4) . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N2 C9 C10 117.5(4) . . ?
N2 C9 C14 126.0(4) . . ?
C14 C9 C10 116.5(5) . . ?
C9 C10 P2 110.7(3) . . ?
C11 C10 P2 127.2(4) . . ?
C11 C10 C9 122.1(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.1(5) . . ?
C14 C13 H13 119.0 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 118.5(3) . . ?
C16 C15 C20 118.6(4) . . ?
C20 C15 P1 122.9(3) . . ?
K1 C16 H16 72.3 . . ?
C15 C16 K1 130.4(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 K1 69.8(2) . . ?
C17 C16 H16 119.8 . . ?
K1 C17 H17 62.7 . . ?
C16 C17 K1 86.1(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 K1 121.5(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.1(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 P1 121.7(3) . . ?
C26 C21 P1 119.2(3) . . ?
C26 C21 C22 118.4(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P2 117.7(3) . . ?
C28 C27 C32 118.8(4) . . ?
C32 C27 P2 123.2(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P2 120.8(3) . . ?
C34 C33 C38 118.2(4) . . ?
C38 C33 P2 120.5(3) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P3 111.1(3) . . ?
C44 C39 P3 127.8(3) . . ?
C44 C39 C40 121.1(4) . . ?
N3 C40 C39 116.9(4) . . ?
N3 C40 C41 126.2(4) . . ?
C41 C40 C39 116.9(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.0(4) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(5) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 C43 120.5(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
N3 C45 H45A 109.9 . . ?
N3 C45 H45B 109.9 . . ?
N3 C45 C46 109.0(3) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N4 C46 C45 108.8(4) . . ?
N4 C46 H46A 109.9 . . ?
N4 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
N4 C47 C48 117.1(4) . . ?
N4 C47 C52 126.9(4) . . ?
C52 C47 C48 116.0(4) . . ?
C47 C48 P4 110.7(3) . . ?
C49 C48 P4 127.7(3) . . ?
C49 C48 C47 121.6(4) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.0(4) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 120.7 . . ?
C51 C50 C49 118.5(5) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.7(4) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.1(4) . . ?
C51 C52 H52 119.4 . . ?
C54 C53 P3 117.7(3) . . ?
C58 C53 P3 123.0(3) . . ?
C58 C53 C54 119.4(4) . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
K1 C55 H55 59.1 . . ?
C54 C55 K1 93.3(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 K1 116.7(3) . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.5(4) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 120.7(4) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 P3 122.3(3) . . ?
C64 C59 P3 119.3(3) . . ?
C64 C59 C60 117.6(4) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.6(4) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.4(4) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 C63 121.0(4) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C66 C65 P4 120.8(3) . . ?
C70 C65 P4 120.2(3) . . ?
C70 C65 C66 118.8(4) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(4) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.5(5) . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 120.8(4) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 P4 118.4(3) . . ?
C72 C71 C76 118.3(4) . . ?
C76 C71 P4 123.2(3) . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(4) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.5(5) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.8(4) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.5(4) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 H76 119.6 . . ?
C75 C76 C71 120.9(4) . . ?
C75 C76 H76 119.6 . . ?
O1 C77 H77A 109.9 . . ?
O1 C77 H77B 109.9 . . ?
O1 C77 C78 109.0(4) . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
O2 C78 C77 109.4(3) . . ?
O2 C78 H78A 109.8 . . ?
O2 C78 H78B 109.8 . . ?
C77 C78 H78A 109.8 . . ?
C77 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
O2 C79 H79A 110.0 . . ?
O2 C79 H79B 110.0 . . ?
O2 C79 C80 108.6(4) . . ?
H79A C79 H79B 108.4 . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
O3 C80 C79 108.5(4) . . ?
O3 C80 H80A 110.0 . . ?
O3 C80 H80B 110.0 . . ?
C79 C80 H80A 110.0 . . ?
C79 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
O3 C81 H81A 109.8 . . ?
O3 C81 H81B 109.8 . . ?
O3 C81 C82 109.2(4) . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
O4 C82 C81 108.8(4) . . ?
O4 C82 H82A 109.9 . . ?
O4 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O4 C83 H83A 109.9 . . ?
O4 C83 H83B 109.9 . . ?
O4 C83 C84 108.9(4) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 109.9 . . ?
C84 C83 H83B 109.9 . . ?
O5 C84 C83 109.1(4) . . ?
O5 C84 H84A 109.9 . . ?
O5 C84 H84B 109.9 . . ?
C83 C84 H84A 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
O5 C85 H85A 109.9 . . ?
O5 C85 H85B 109.9 . . ?
O5 C85 C86 108.9(4) . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
O6 C86 C85 109.5(4) . . ?
O6 C86 H86A 109.8 . . ?
O6 C86 H86B 109.8 . . ?
C85 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.2 . . ?
O6 C87 H87A 109.8 . . ?
O6 C87 H87B 109.8 . . ?
O6 C87 C88 109.3(4) . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.8 . . ?
C88 C87 H87B 109.8 . . ?
O1 C88 C87 108.6(4) . . ?
O1 C88 H88A 110.0 . . ?
O1 C88 H88B 110.0 . . ?
C87 C88 H88A 110.0 . . ?
C87 C88 H88B 110.0 . . ?
H88A C88 H88B 108.4 . . ?
O7 K2 O8 60.49(10) . . ?
O7 K2 O9 119.40(10) . . ?
O7 K2 O10 177.12(11) . . ?
O7 K2 O11 121.27(10) . . ?
O7 K2 C1S 107.97(10) . . ?
O7 K2 C2S 101.46(10) . . ?
O7 K2 C7S 77.78(13) . . ?
O7 K2 C8S 66.83(12) . . ?
O8 K2 O9 59.66(10) . . ?
O8 K2 O10 118.39(10) . . ?
O8 K2 O11 178.04(11) . . ?
O8 K2 C1S 100.95(10) . . ?
O8 K2 C2S 78.43(10) . . ?
O8 K2 C7S 104.58(13) . . ?
O8 K2 C8S 81.46(13) . . ?
O9 K2 C1S 91.58(12) . . ?
O9 K2 C2S 75.22(10) . . ?
O9 K2 C7S 108.83(11) . . ?
O9 K2 C8S 95.80(16) . . ?
O10 K2 O9 60.02(10) . . ?
O10 K2 O11 59.90(10) . . ?
O10 K2 C1S 69.42(10) . . ?
O10 K2 C2S 75.65(10) . . ?
O10 K2 C7S 105.10(13) . . ?
O10 K2 C8S 115.89(12) . . ?
O11 K2 O9 118.45(10) . . ?
O11 K2 C1S 79.43(10) . . ?
O11 K2 C2S 101.75(10) . . ?
O11 K2 C7S 75.35(13) . . ?
O11 K2 C8S 98.41(13) . . ?
O12 K2 O7 61.47(10) . . ?
O12 K2 O8 120.98(10) . . ?
O12 K2 O9 178.50(11) . . ?
O12 K2 O10 119.04(10) . . ?
O12 K2 O11 60.93(10) . . ?
O12 K2 C1S 86.96(12) . . ?
O12 K2 C2S 103.49(10) . . ?
O12 K2 C7S 72.45(10) . . ?
O12 K2 C8S 85.67(15) . . ?
C1S K2 C2S 23.3 . . ?
C1S K2 C7S 152.98(13) . . ?
C2S K2 C7S 175.77(11) . . ?
C8S K2 C1S 172.43(16) . . ?
C8S K2 C2S 159.84(13) . . ?
C8S K2 C7S 23.2 . . ?
C89 O7 K2 116.2(3) . . ?
C100 O7 K2 113.4(3) . . ?
C100 O7 C89 113.1(4) . . ?
C90 O8 K2 115.7(3) . . ?
C90 O8 C91 112.6(4) . . ?
C91 O8 K2 116.5(3) . . ?
C92 O9 K2 115.5(3) . . ?
C93 O9 K2 114.8(3) . . ?
C93 O9 C92 112.8(4) . . ?
C94 O10 K2 115.1(3) . . ?
C94 O10 C95 112.8(4) . . ?
C95 O10 K2 115.6(3) . . ?
C96 O11 K2 115.2(3) . . ?
C96 O11 C97 112.5(4) . . ?
C97 O11 K2 114.4(3) . . ?
C98 O12 K2 115.8(3) . . ?
C98 O12 C99 112.0(4) . . ?
C99 O12 K2 117.1(3) . . ?
K2 C1S H1S 100.2 . . ?
C2S C1S K2 79.44(17) . . ?
C2S C1S H1S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C6S C1S K2 90.33(16) . . ?
C6S C1S H1S 120.0 . . ?
K2 C2S H2S 101.3 . . ?
C1S C2S K2 77.29(17) . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S K2 91.42(15) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
K2 C7S H7S 108.6 . . ?
C8S C7S K2 76.27(16) . . ?
C8S C7S H7S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C12S C7S K2 85.28(17) . . ?
C12S C7S H7S 120.0 . . ?
K2 C8S H8S 106.6 . . ?
C7S C8S K2 80.55(16) . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S K2 83.00(18) . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
O7 C89 H89A 109.7 . . ?
O7 C89 H89B 109.7 . . ?
O7 C89 C90 109.9(4) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
O8 C90 C89 109.4(4) . . ?
O8 C90 H90A 109.8 . . ?
O8 C90 H90B 109.8 . . ?
C89 C90 H90A 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.2 . . ?
O8 C91 H91A 109.7 . . ?
O8 C91 H91B 109.7 . . ?
O8 C91 C92 109.7(4) . . ?
H91A C91 H91B 108.2 . . ?
C92 C91 H91A 109.7 . . ?
C92 C91 H91B 109.7 . . ?
O9 C92 C91 109.1(4) . . ?
O9 C92 H92A 109.9 . . ?
O9 C92 H92B 109.9 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
O9 C93 H93A 109.6 . . ?
O9 C93 H93B 109.6 . . ?
O9 C93 C94 110.1(4) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.6 . . ?
C94 C93 H93B 109.6 . . ?
O10 C94 C93 109.8(4) . . ?
O10 C94 H94A 109.7 . . ?
O10 C94 H94B 109.7 . . ?
C93 C94 H94A 109.7 . . ?
C93 C94 H94B 109.7 . . ?
H94A C94 H94B 108.2 . . ?
O10 C95 H95A 109.7 . . ?
O10 C95 H95B 109.7 . . ?
O10 C95 C96 109.9(4) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
O11 C96 C95 109.5(4) . . ?
O11 C96 H96A 109.8 . . ?
O11 C96 H96B 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
O11 C97 H97A 109.5 . . ?
O11 C97 H97B 109.5 . . ?
O11 C97 C98 110.6(4) . . ?
H97A C97 H97B 108.1 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
O12 C98 C97 109.5(4) . . ?
O12 C98 H98A 109.8 . . ?
O12 C98 H98B 109.8 . . ?
C97 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
H98A C98 H98B 108.2 . . ?
O12 C99 H99A 110.0 . . ?
O12 C99 H99B 110.0 . . ?
O12 C99 C100 108.6(4) . . ?
H99A C99 H99B 108.4 . . ?
C100 C99 H99A 110.0 . . ?
C100 C99 H99B 110.0 . . ?
O7 C100 C99 110.7(5) . . ?
O7 C100 H10A 109.5 . . ?
O7 C100 H10B 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 108.1 . . ?
C14S C13S H13S 119.8 . . ?
C18S C13S H13S 119.8 . . ?
C18S C13S C14S 120.4(6) . . ?
C13S C14S H14S 120.4 . . ?
C15S C14S C13S 119.2(6) . . ?
C15S C14S H14S 120.4 . . ?
C14S C15S H15S 119.6 . . ?
C14S C15S C16S 120.8(5) . . ?
C16S C15S H15S 119.6 . . ?
C15S C16S H16S 120.3 . . ?
C15S C16S C17S 119.4(6) . . ?
C17S C16S H16S 120.3 . . ?
C16S C17S H17S 120.0 . . ?
C18S C17S C16S 119.9(5) . . ?
C18S C17S H17S 120.0 . . ?
C13S C18S C17S 120.3(5) . . ?
C13S C18S H18S 119.9 . . ?
C17S C18S H18S 119.9 . . ?
C20S C19S H19S 120.0 . . ?
C20S C19S C24S 120.0 . . ?
C24S C19S H19S 120.0 . . ?
C19S C20S H20S 120.0 . . ?
C21S C20S C19S 120.0 . . ?
C21S C20S H20S 120.0 . . ?
C20S C21S H21S 120.0 . . ?
C20S C21S C22S 120.0 . . ?
C22S C21S H21S 120.0 . . ?
C21S C22S H22S 120.0 . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S H22S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S C22S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C19S C24S H24S 120.0 . . ?
C23S C24S C19S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C26S C25S H25S 119.2 . . ?
C26S C25S C30S 121.6(7) . . ?
C30S C25S H25S 119.2 . . ?
C25S C26S H26S 120.1 . . ?
C25S C26S C27S 119.7(7) . . ?
C27S C26S H26S 120.1 . . ?
C26S C27S H27S 120.4 . . ?
C28S C27S C26S 119.1(6) . . ?
C28S C27S H27S 120.4 . . ?
C27S C28S H28S 120.0 . . ?
C29S C28S C27S 120.0(6) . . ?
C29S C28S H28S 120.0 . . ?
C28S C29S H29S 119.7 . . ?
C28S C29S C30S 120.6(6) . . ?
C30S C29S H29S 119.7 . . ?
C25S C30S C29S 119.0(6) . . ?
C25S C30S H30S 120.5 . . ?
C29S C30S H30S 120.5 . . ?
C32S C31S H31S 119.8 . . ?
C36S C31S H31S 119.8 . . ?
C36S C31S C32S 120.3(6) . . ?
C31S C32S H32S 120.2 . . ?
C33S C32S C31S 119.7(5) . . ?
C33S C32S H32S 120.2 . . ?
C32S C33S H33S 120.2 . . ?
C32S C33S C34S 119.7(5) . . ?
C34S C33S H33S 120.2 . . ?
C33S C34S H34S 120.0 . . ?
C35S C34S C33S 120.0(5) . . ?
C35S C34S H34S 120.0 . . ?
C34S C35S H35S 120.1 . . ?
C36S C35S C34S 119.7(5) . . ?
C36S C35S H35S 120.1 . . ?
C31S C36S H36S 119.7 . . ?
C35S C36S C31S 120.5(6) . . ?
C35S C36S H36S 119.7 . . ?
C38S C37S H37S 120.3 . . ?
C42S C37S H37S 120.3 . . ?
C42S C37S C38S 119.5(5) . . ?
C37S C38S H38S 119.6 . . ?
C39S C38S C37S 120.8(5) . . ?
C39S C38S H38S 119.6 . . ?
C38S C39S H39S 119.9 . . ?
C38S C39S C40S 120.3(6) . . ?
C40S C39S H39S 119.9 . . ?
C39S C40S H40S 120.3 . . ?
C39S C40S C41S 119.4(5) . . ?
C41S C40S H40S 120.3 . . ?
C40S C41S H41S 120.0 . . ?
C40S C41S C42S 119.9(5) . . ?
C42S C41S H41S 120.0 . . ?
C37S C42S C41S 120.1(5) . . ?
C37S C42S H42S 119.9 . . ?
C41S C42S H42S 119.9 . . ?
C44S C43S H43S 120.0 . . ?
C48S C43S H43S 120.0 . . ?
C48S C43S C44S 120.0(5) . . ?
C43S C44S H44S 120.3 . . ?
C45S C44S C43S 119.3(5) . . ?
C45S C44S H44S 120.3 . . ?
C44S C45S H45S 119.7 . . ?
C44S C45S C46S 120.7(5) . . ?
C46S C45S H45S 119.7 . . ?
C45S C46S H46S 120.3 . . ?
C47S C46S C45S 119.4(6) . . ?
C47S C46S H46S 120.3 . . ?
C46S C47S H47S 119.4 . . ?
C46S C47S C48S 121.2(5) . . ?
C48S C47S H47S 119.4 . . ?
C43S C48S C47S 119.3(5) . . ?
C43S C48S H48S 120.3 . . ?
C47S C48S H48S 120.3 . . ?

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 P1 C1 C2 -2.2(3) . . . . ?
Co1 P1 C1 C6 179.7(4) . . . . ?
Co1 P1 C15 C16 -7.3(4) . . . . ?
Co1 P1 C15 C20 172.7(3) . . . . ?
Co1 P1 C21 C22 -97.0(3) . . . . ?
Co1 P1 C21 C26 73.3(3) . . . . ?
Co1 P2 C10 C9 -2.6(3) . . . . ?
Co1 P2 C10 C11 179.4(4) . . . . ?
Co1 P2 C27 C28 -13.7(4) . . . . ?
Co1 P2 C27 C32 172.4(3) . . . . ?
Co1 P2 C33 C34 80.4(4) . . . . ?
Co1 P2 C33 C38 -92.2(3) . . . . ?
Co1 N1 C2 C1 -2.3(5) . . . . ?
Co1 N1 C2 C3 177.4(3) . . . . ?
Co1 N1 C7 C8 14.9(5) . . . . ?
Co1 N2 C8 C7 17.9(5) . . . . ?
Co1 N2 C9 C10 -2.0(5) . . . . ?
Co1 N2 C9 C14 179.3(3) . . . . ?
Co2 P3 C39 C40 2.5(3) . . . . ?
Co2 P3 C39 C44 -177.0(4) . . . . ?
Co2 P3 C53 C54 8.9(4) . . . . ?
Co2 P3 C53 C58 -170.3(3) . . . . ?
Co2 P3 C59 C60 94.8(3) . . . . ?
Co2 P3 C59 C64 -75.2(3) . . . . ?
Co2 P4 C48 C47 -1.5(3) . . . . ?
Co2 P4 C48 C49 -180.0(4) . . . . ?
Co2 P4 C65 C66 93.7(3) . . . . ?
Co2 P4 C65 C70 -80.6(3) . . . . ?
Co2 P4 C71 C72 9.8(4) . . . . ?
Co2 P4 C71 C76 -172.9(3) . . . . ?
Co2 N3 C40 C39 -5.9(5) . . . . ?
Co2 N3 C40 C41 173.1(3) . . . . ?
Co2 N3 C45 C46 20.6(5) . . . . ?
Co2 N4 C46 C45 21.9(5) . . . . ?
Co2 N4 C47 C48 -6.1(5) . . . . ?
Co2 N4 C47 C52 173.9(3) . . . . ?
K1 O1 C77 C78 50.0(4) . . . . ?
K1 O1 C88 C87 -43.4(5) . . . . ?
K1 O2 C78 C77 45.7(4) . . . . ?
K1 O2 C79 C80 -52.0(4) . . . . ?
K1 O3 C80 C79 -44.7(4) . . . . ?
K1 O3 C81 C82 55.1(4) . . . . ?
K1 O4 C82 C81 37.9(5) . . . . ?
K1 O4 C83 C84 -50.1(4) . . . . ?
K1 O5 C84 C83 -46.1(4) . . . . ?
K1 O5 C85 C86 54.2(4) . . . . ?
K1 O6 C86 C85 40.6(5) . . . . ?
K1 O6 C87 C88 -50.2(5) . . . . ?
K1 C16 C17 C18 -124.6(4) . . . . ?
K1 C17 C18 C19 -106.4(4) . . . . ?
K1 C55 C56 C57 112.1(4) . . . . ?
P1 Co1 N1 C2 0.6(3) . . . . ?
P1 Co1 N1 C7 174.0(3) . . . . ?
P1 Co1 N2 C8 -17.8(8) . . . . ?
P1 Co1 N2 C9 170.3(4) . . . . ?
P1 C1 C2 N1 2.8(5) . . . . ?
P1 C1 C2 C3 -176.9(3) . . . . ?
P1 C1 C6 C5 178.0(4) . . . . ?
P1 C15 C16 K1 -91.9(4) . . . . ?
P1 C15 C16 C17 179.6(3) . . . . ?
P1 C15 C20 C19 179.1(3) . . . . ?
P1 C21 C22 C23 170.5(3) . . . . ?
P1 C21 C26 C25 -170.0(3) . . . . ?
P2 Co1 N1 C2 -177.0(5) . . . . ?
P2 Co1 N1 C7 -3.6(9) . . . . ?
P2 Co1 N2 C8 171.9(3) . . . . ?
P2 Co1 N2 C9 0.0(3) . . . . ?
P2 C10 C11 C12 178.4(4) . . . . ?
P2 C27 C28 C29 -173.5(3) . . . . ?
P2 C27 C32 C31 172.6(3) . . . . ?
P2 C33 C34 C35 -174.3(3) . . . . ?
P2 C33 C38 C37 173.9(3) . . . . ?
P3 Co2 N3 C40 6.2(3) . . . . ?
P3 Co2 N3 C45 174.9(3) . . . . ?
P3 Co2 N4 C46 2.9(8) . . . . ?
P3 Co2 N4 C47 -165.0(4) . . . . ?
P3 C39 C40 N3 1.4(4) . . . . ?
P3 C39 C40 C41 -177.7(3) . . . . ?
P3 C39 C44 C43 178.3(3) . . . . ?
P3 C53 C54 C55 -178.9(3) . . . . ?
P3 C53 C58 C57 179.6(3) . . . . ?
P3 C59 C60 C61 -170.0(3) . . . . ?
P3 C59 C64 C63 169.8(3) . . . . ?
P4 Co2 N3 C40 -172.3(4) . . . . ?
P4 Co2 N3 C45 -3.5(8) . . . . ?
P4 Co2 N4 C46 171.8(3) . . . . ?
P4 Co2 N4 C47 4.0(3) . . . . ?
P4 C48 C49 C50 177.6(4) . . . . ?
P4 C65 C66 C67 -174.4(3) . . . . ?
P4 C65 C70 C69 174.8(3) . . . . ?
P4 C71 C72 C73 179.0(3) . . . . ?
P4 C71 C76 C75 -178.0(3) . . . . ?
O1 C77 C78 O2 -63.7(5) . . . . ?
O2 C79 C80 O3 63.7(5) . . . . ?
O3 C81 C82 O4 -62.0(5) . . . . ?
O4 C83 C84 O5 64.0(5) . . . . ?
O5 C85 C86 O6 -63.0(5) . . . . ?
O6 C87 C88 O1 61.7(5) . . . . ?
N1 Co1 N2 C8 -8.2(3) . . . . ?
N1 Co1 N2 C9 179.9(4) . . . . ?
N1 C2 C3 C4 178.2(4) . . . . ?
N1 C7 C8 N2 -19.9(5) . . . . ?
N2 Co1 N1 C2 -177.7(3) . . . . ?
N2 Co1 N1 C7 -4.2(3) . . . . ?
N2 C9 C10 P2 2.9(5) . . . . ?
N2 C9 C10 C11 -178.9(4) . . . . ?
N2 C9 C14 C13 178.4(4) . . . . ?
N3 Co2 N4 C46 -8.9(3) . . . . ?
N3 Co2 N4 C47 -176.7(4) . . . . ?
N3 C40 C41 C42 179.5(4) . . . . ?
N3 C45 C46 N4 -25.8(5) . . . . ?
N4 Co2 N3 C40 -176.0(3) . . . . ?
N4 Co2 N3 C45 -7.2(3) . . . . ?
N4 C47 C48 P4 4.5(5) . . . . ?
N4 C47 C48 C49 -177.0(4) . . . . ?
N4 C47 C52 C51 177.2(5) . . . . ?
C1 P1 C15 C16 109.5(3) . . . . ?
C1 P1 C15 C20 -70.6(4) . . . . ?
C1 P1 C21 C22 150.9(3) . . . . ?
C1 P1 C21 C26 -38.8(4) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 N1 C7 C8 -171.4(4) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C6 C1 C2 N1 -178.9(4) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 N1 C2 C1 -175.6(4) . . . . ?
C7 N1 C2 C3 4.0(6) . . . . ?
C8 N2 C9 C10 -173.6(4) . . . . ?
C8 N2 C9 C14 7.7(6) . . . . ?
C9 N2 C8 C7 -169.9(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 P2 C27 C28 100.5(3) . . . . ?
C10 P2 C27 C32 -73.3(4) . . . . ?
C10 P2 C33 C34 -32.6(4) . . . . ?
C10 P2 C33 C38 154.7(3) . . . . ?
C10 C9 C14 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C9 0.3(8) . . . . ?
C14 C9 C10 P2 -178.2(3) . . . . ?
C14 C9 C10 C11 0.0(6) . . . . ?
C15 P1 C1 C2 -133.1(3) . . . . ?
C15 P1 C1 C6 48.8(4) . . . . ?
C15 P1 C21 C22 42.4(4) . . . . ?
C15 P1 C21 C26 -147.3(3) . . . . ?
C15 C16 C17 K1 125.8(4) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C15 C20 C19 -0.9(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 1.4(6) . . . . ?
C20 C15 C16 K1 88.1(4) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
C21 P1 C1 C2 120.6(3) . . . . ?
C21 P1 C1 C6 -57.5(4) . . . . ?
C21 P1 C15 C16 -143.0(3) . . . . ?
C21 P1 C15 C20 36.9(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C21 C26 C25 0.6(6) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C27 P2 C10 C9 -131.8(3) . . . . ?
C27 P2 C10 C11 50.1(5) . . . . ?
C27 P2 C33 C34 -138.9(3) . . . . ?
C27 P2 C33 C38 48.5(4) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C27 C32 C31 -1.2(6) . . . . ?
C28 C29 C30 C31 -1.9(7) . . . . ?
C29 C30 C31 C32 1.3(7) . . . . ?
C30 C31 C32 C27 0.2(6) . . . . ?
C32 C27 C28 C29 0.7(6) . . . . ?
C33 P2 C10 C9 123.1(3) . . . . ?
C33 P2 C10 C11 -55.0(5) . . . . ?
C33 P2 C27 C28 -152.5(3) . . . . ?
C33 P2 C27 C32 33.6(4) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C33 C38 C37 1.1(6) . . . . ?
C34 C35 C36 C37 1.0(7) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C36 C37 C38 C33 0.4(6) . . . . ?
C38 C33 C34 C35 -1.5(6) . . . . ?
C39 P3 C53 C54 -106.7(3) . . . . ?
C39 P3 C53 C58 74.1(4) . . . . ?
C39 P3 C59 C60 -152.9(3) . . . . ?
C39 P3 C59 C64 37.2(3) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C40 N3 C45 C46 -170.1(4) . . . . ?
C40 C39 C44 C43 -1.2(6) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C39 0.1(7) . . . . ?
C44 C39 C40 N3 -179.0(4) . . . . ?
C44 C39 C40 C41 1.9(6) . . . . ?
C45 N3 C40 C39 -174.3(4) . . . . ?
C45 N3 C40 C41 4.7(6) . . . . ?
C46 N4 C47 C48 -173.7(4) . . . . ?
C46 N4 C47 C52 6.3(7) . . . . ?
C47 N4 C46 C45 -169.6(4) . . . . ?
C47 C48 C49 C50 -0.7(7) . . . . ?
C48 P4 C65 C66 -152.4(3) . . . . ?
C48 P4 C65 C70 33.2(4) . . . . ?
C48 P4 C71 C72 -104.7(3) . . . . ?
C48 P4 C71 C76 72.7(4) . . . . ?
C48 C47 C52 C51 -2.8(7) . . . . ?
C48 C49 C50 C51 -2.0(7) . . . . ?
C49 C50 C51 C52 2.2(8) . . . . ?
C50 C51 C52 C47 0.3(8) . . . . ?
C52 C47 C48 P4 -175.5(3) . . . . ?
C52 C47 C48 C49 3.0(6) . . . . ?
C53 P3 C39 C40 132.6(3) . . . . ?
C53 P3 C39 C44 -46.9(4) . . . . ?
C53 P3 C59 C60 -45.0(4) . . . . ?
C53 P3 C59 C64 145.0(3) . . . . ?
C53 C54 C55 K1 -124.5(3) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C53 C58 C57 0.4(6) . . . . ?
C54 C55 C56 C57 0.1(6) . . . . ?
C55 C56 C57 C58 0.6(7) . . . . ?
C56 C57 C58 C53 -0.9(6) . . . . ?
C58 C53 C54 C55 0.3(6) . . . . ?
C59 P3 C39 C40 -121.7(3) . . . . ?
C59 P3 C39 C44 58.8(4) . . . . ?
C59 P3 C53 C54 146.1(3) . . . . ?
C59 P3 C53 C58 -33.1(4) . . . . ?
C59 C60 C61 C62 1.0(6) . . . . ?
C60 C59 C64 C63 -0.6(6) . . . . ?
C60 C61 C62 C63 -1.5(6) . . . . ?
C61 C62 C63 C64 1.0(6) . . . . ?
C62 C63 C64 C59 0.1(6) . . . . ?
C64 C59 C60 C61 0.1(6) . . . . ?
C65 P4 C48 C47 -128.3(3) . . . . ?
C65 P4 C48 C49 53.3(4) . . . . ?
C65 P4 C71 C72 148.1(3) . . . . ?
C65 P4 C71 C76 -34.6(4) . . . . ?
C65 C66 C67 C68 -0.5(6) . . . . ?
C66 C65 C70 C69 0.3(6) . . . . ?
C66 C67 C68 C69 0.6(7) . . . . ?
C67 C68 C69 C70 -0.2(7) . . . . ?
C68 C69 C70 C65 -0.2(7) . . . . ?
C70 C65 C66 C67 0.1(6) . . . . ?
C71 P4 C48 C47 127.0(3) . . . . ?
C71 P4 C48 C49 -51.5(4) . . . . ?
C71 P4 C65 C66 -45.5(4) . . . . ?
C71 P4 C65 C70 140.2(3) . . . . ?
C71 C72 C73 C74 -1.0(7) . . . . ?
C72 C71 C76 C75 -0.6(6) . . . . ?
C72 C73 C74 C75 -0.5(7) . . . . ?
C73 C74 C75 C76 1.4(7) . . . . ?
C74 C75 C76 C71 -0.9(7) . . . . ?
C76 C71 C72 C73 1.6(6) . . . . ?
C77 O1 C88 C87 178.8(4) . . . . ?
C78 O2 C79 C80 176.9(4) . . . . ?
C79 O2 C78 C77 177.5(4) . . . . ?
C80 O3 C81 C82 -172.1(4) . . . . ?
C81 O3 C80 C79 -174.8(4) . . . . ?
C82 O4 C83 C84 168.8(4) . . . . ?
C83 O4 C82 C81 177.9(4) . . . . ?
C84 O5 C85 C86 -177.2(4) . . . . ?
C85 O5 C84 C83 -174.4(4) . . . . ?
C86 O6 C87 C88 173.6(4) . . . . ?
C87 O6 C86 C85 174.9(4) . . . . ?
C88 O1 C77 C78 -171.4(4) . . . . ?
K2 O7 C89 C90 -44.0(5) . . . . ?
K2 O7 C100 C99 50.6(5) . . . . ?
K2 O8 C90 C89 -47.8(5) . . . . ?
K2 O8 C91 C92 46.4(5) . . . . ?
K2 O9 C92 C91 47.5(5) . . . . ?
K2 O9 C93 C94 -46.1(5) . . . . ?
K2 O10 C94 C93 -48.4(5) . . . . ?
K2 O10 C95 C96 44.1(5) . . . . ?
K2 O11 C96 C95 49.8(5) . . . . ?
K2 O11 C97 C98 -42.2(5) . . . . ?
K2 O12 C98 C97 -50.0(5) . . . . ?
K2 O12 C99 C100 41.1(5) . . . . ?
K2 C1S C2S C3S -84.21(15) . . . . ?
K2 C1S C6S C5S 77.98(15) . . . . ?
K2 C2S C3S C4S -76.13(17) . . . . ?
K2 C7S C8S C9S -76.18(18) . . . . ?
K2 C7S C12S C11S 71.18(16) . . . . ?
K2 C8S C9S C10S -74.81(16) . . . . ?
O7 C89 C90 O8 60.8(5) . . . . ?
O8 C91 C92 O9 -61.9(6) . . . . ?
O9 C93 C94 O10 63.4(6) . . . . ?
O10 C95 C96 O11 -62.5(6) . . . . ?
O11 C97 C98 O12 61.4(5) . . . . ?
O12 C99 C100 O7 -61.2(6) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C6S C1S C2S K2 84.21(15) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C12S C7S C8S K2 76.18(18) . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C89 O7 C100 C99 -174.4(4) . . . . ?
C90 O8 C91 C92 -176.6(4) . . . . ?
C91 O8 C90 C89 174.8(4) . . . . ?
C92 O9 C93 C94 178.8(4) . . . . ?
C93 O9 C92 C91 -177.7(4) . . . . ?
C94 O10 C95 C96 179.5(5) . . . . ?
C95 O10 C94 C93 175.9(5) . . . . ?
C96 O11 C97 C98 -176.1(4) . . . . ?
C97 O11 C96 C95 -176.6(4) . . . . ?
C98 O12 C99 C100 178.3(4) . . . . ?
C99 O12 C98 C97 172.3(4) . . . . ?
C100 O7 C89 C90 -177.7(4) . . . . ?
C13S C14S C15S C16S -0.6(8) . . . . ?
C14S C13S C18S C17S -0.3(8) . . . . ?
C14S C15S C16S C17S 0.3(8) . . . . ?
C15S C16S C17S C18S 0.1(8) . . . . ?
C16S C17S C18S C13S 0.0(8) . . . . ?
C18S C13S C14S C15S 0.6(8) . . . . ?
C19S C20S C21S C22S 0.0 . . . . ?
C20S C19S C24S C23S 0.0 . . . . ?
C20S C21S C22S C23S 0.0 . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
C22S C23S C24S C19S 0.0 . . . . ?
C24S C19S C20S C21S 0.0 . . . . ?
C25S C26S C27S C28S 0.5(10) . . . . ?
C26S C25S C30S C29S -0.1(11) . . . . ?
C26S C27S C28S C29S 0.4(10) . . . . ?
C27S C28S C29S C30S -1.3(10) . . . . ?
C28S C29S C30S C25S 1.1(10) . . . . ?
C30S C25S C26S C27S -0.7(11) . . . . ?
C31S C32S C33S C34S -0.6(7) . . . . ?
C32S C31S C36S C35S -0.7(8) . . . . ?
C32S C33S C34S C35S 0.1(8) . . . . ?
C33S C34S C35S C36S 0.2(8) . . . . ?
C34S C35S C36S C31S 0.1(8) . . . . ?
C36S C31S C32S C33S 0.9(8) . . . . ?
C37S C38S C39S C40S -1.6(10) . . . . ?
C38S C37S C42S C41S 0.0(8) . . . . ?
C38S C39S C40S C41S 2.1(10) . . . . ?
C39S C40S C41S C42S -1.6(9) . . . . ?
C40S C41S C42S C37S 0.5(8) . . . . ?
C42S C37S C38S C39S 0.5(9) . . . . ?
C43S C44S C45S C46S 0.6(8) . . . . ?
C44S C43S C48S C47S -1.9(8) . . . . ?
C44S C45S C46S C47S -2.3(9) . . . . ?
C45S C46S C47S C48S 2.0(10) . . . . ?
C46S C47S C48S C43S 0.1(9) . . . . ?
C48S C43S C44S C45S 1.5(9) . . . . ?

