#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:55:57 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572435
loop_
_publ_author_name
'Miller, Justin D.'
'Walsh, Mitchell M.'
'Lee, Kyounghoon'
'Moore, Curtis E.'
'Thomas, Christine M.'
_publ_section_title
;
 Hydrogen atom abstraction as a synthetic route to a square planar
 CoII complex with a redox-active tetradentate PNNP ligand.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15311
_journal_page_last               15320
_journal_paper_doi               10.1039/d4sc03364g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C38 H32 Co N2 P2, C6 H6'
_chemical_formula_sum            'C44 H38 Co N2 P2'
_chemical_formula_weight         715.63
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-02-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-09 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.2110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.0504(12)
_cell_length_b                   9.6501(4)
_cell_length_c                   23.1185(8)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.349
_cell_measurement_theta_min      2.599
_cell_volume                     6915.6(4)
_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)'
_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_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_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
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene, pentane'
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050
_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_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0289
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6100
_reflns_number_total             7051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03364g2.cif
_cod_data_source_block           Thomas_JM-016
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572433--1572439.cif.
;
_cod_database_code               1572435
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.938
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . .
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'
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
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_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_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 ?
