#------------------------------------------------------------------------------
#$Date: 2023-08-25 01:58:17 +0300 (Fri, 25 Aug 2023) $
#$Revision: 285866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713781.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_7713781
loop_
_publ_author_name
'Luque-Gómez, Ana'
'García-Orduña, Pilar'
'Lahoz, Fernando J.'
'Iglesias, Manuel'
_publ_section_title
;
 Synthesis and catalytic activity of well-defined Co(I) complexes based on
 NHC-phosphane pincer ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00463e
_journal_year                    2023
_chemical_formula_moiety         'C33 H30 Co N2 O2 P2, C4 Co O4, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H46 Co2 N2 O8 P2'
_chemical_formula_weight         922.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4757(2)
_cell_length_b                   25.3042(6)
_cell_length_c                   18.1856(5)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      2.383
_cell_volume                     4354.62(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            94620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.9413.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_recrystallization_method
'diffusion of hexane into a THF solution'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0361
_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)+(0.0528P)²+2.4754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9320
_reflns_number_total             10813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00463e2.cif
_cod_data_source_block           cmpnd_1
_cod_original_cell_volume        4354.61(18)
_cod_database_code               7713781
_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   0.957
_shelx_estimated_absorpt_t_min   0.822
_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:
 C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C61(H61A,H61B),
 C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
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), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.47884(2) 0.56952(2) 0.28315(2) 0.01107(6) Uani 1 1 d . . . . .
P1 P 0.27786(4) 0.56294(2) 0.21910(2) 0.01148(9) Uani 1 1 d . . . . .
P2 P 0.67213(4) 0.59680(2) 0.34135(2) 0.01233(9) Uani 1 1 d . . . . .
N1 N 0.32779(15) 0.67294(6) 0.28655(8) 0.0145(3) Uani 1 1 d . . . . .
O1 O 0.62434(14) 0.50585(6) 0.17656(7) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.38900(14) 0.51200(6) 0.41164(8) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.53308(15) 0.68214(6) 0.24471(8) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.44502(17) 0.64510(7) 0.27078(9) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.18759(18) 0.49962(7) 0.21443(9) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.04686(19) 0.49691(7) 0.18640(10) 0.0191(4) Uani 1 1 d . . . . .
H3 H -0.000101 0.527963 0.168879 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0235(2) 0.44880(8) 0.18434(11) 0.0237(4) Uani 1 1 d . . . . .
H4 H -0.118943 0.447026 0.165831 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0453(2) 0.40321(8) 0.20925(11) 0.0249(4) Uani 1 1 d . . . . .
H5 H -0.003357 0.370374 0.207988 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1844(2) 0.40558(7) 0.23588(11) 0.0238(4) Uani 1 1 d . . . . .
H6 H 0.231645 0.374267 0.252225 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2557(2) 0.45377(7) 0.23882(10) 0.0190(3) Uani 1 1 d . . . . .
H7 H 0.351101 0.455274 0.257547 0.023 Uiso 1 1 calc R U . . .
C8 C 0.30126(17) 0.58078(7) 0.12360(9) 0.0139(3) Uani 1 1 d . . . . .
C9 C 0.3049(2) 0.63374(7) 0.10121(10) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.284854 0.661116 0.134869 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3378(2) 0.64609(8) 0.02983(11) 0.0261(4) Uani 1 1 d . . . . .
H10 H 0.339638 0.682000 0.014660 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3680(2) 0.60635(8) -0.01974(10) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.391120 0.615105 -0.068472 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3644(2) 0.55412(8) 0.00206(10) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.384674 0.526942 -0.031866 0.027 Uiso 1 1 calc R U . . .
C13 C 0.33138(18) 0.54113(7) 0.07341(10) 0.0177(3) Uani 1 1 d . . . . .
H13 H 0.329277 0.505116 0.088072 0.021 Uiso 1 1 calc R U . . .
C14 C 0.14256(17) 0.60814(7) 0.25227(9) 0.0141(3) Uani 1 1 d . . . . .
H14A H 0.101237 0.628674 0.210106 0.017 Uiso 1 1 calc R U . . .
H14B H 0.065832 0.587075 0.272790 0.017 Uiso 1 1 calc R U . . .
C15 C 0.20176(17) 0.64652(7) 0.31135(10) 0.0156(3) Uani 1 1 d . . . . .
H15A H 0.129146 0.673216 0.321867 0.019 Uiso 1 1 calc R U . . .
H15B H 0.225804 0.626887 0.357397 0.019 Uiso 1 1 calc R U . . .
C16 C 0.34252(19) 0.72608(7) 0.26980(11) 0.0194(4) Uani 1 1 d . . . . .
H16 H 0.274402 0.753123 0.275461 0.023 Uiso 1 1 calc R U . . .
C17 C 0.47264(19) 0.73184(7) 0.24386(11) 0.0197(4) Uani 1 1 d . . . . .
H17 H 0.514377 0.763761 0.228124 0.024 Uiso 1 1 calc R U . . .
C18 C 0.67391(18) 0.66838(7) 0.22206(10) 0.0184(3) Uani 1 1 d . . . . .
H18A H 0.719951 0.700249 0.202737 0.022 Uiso 1 1 calc R U . . .
H18B H 0.665814 0.641886 0.182005 0.022 Uiso 1 1 calc R U . . .
C19 C 0.76522(17) 0.64595(7) 0.28657(10) 0.0171(3) Uani 1 1 d . . . . .
H19A H 0.797270 0.675387 0.319175 0.021 Uiso 1 1 calc R U . . .
H19B H 0.850172 0.629231 0.267218 0.021 Uiso 1 1 calc R U . . .
C20 C 0.63919(17) 0.62895(7) 0.42823(9) 0.0150(3) Uani 1 1 d . . . . .
C21 C 0.6087(2) 0.68261(8) 0.43222(11) 0.0240(4) Uani 1 1 d . . . . .
H21 H 0.608988 0.703765 0.389074 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5778(2) 0.70542(9) 0.49904(13) 0.0309(5) Uani 1 1 d . . . . .
H22 H 0.558360 0.742184 0.501562 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5754(2) 0.67462(9) 0.56199(12) 0.0307(5) Uani 1 1 d . . . . .
H23 H 0.554620 0.690299 0.607649 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6033(2) 0.62108(9) 0.55833(11) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.600275 0.599923 0.601375 0.032 Uiso 1 1 calc R U . . .
C25 C 0.63571(19) 0.59811(7) 0.49182(10) 0.0197(4) Uani 1 1 d . . . . .
H25 H 0.655534 0.561355 0.489618 0.024 Uiso 1 1 calc R U . . .
C26 C 0.81007(17) 0.54920(7) 0.36713(9) 0.0152(3) Uani 1 1 d . . . . .
C27 C 0.7945(2) 0.49578(7) 0.35153(10) 0.0200(4) Uani 1 1 d . . . . .
H27 H 0.708254 0.482849 0.329445 0.024 Uiso 1 1 calc R U . . .
C28 C 0.9065(2) 0.46100(8) 0.36848(10) 0.0250(4) Uani 1 1 d . . . . .
H28 H 0.896513 0.424451 0.357458 0.030 Uiso 1 1 calc R U . . .
C29 C 1.0315(2) 0.47983(9) 0.40127(11) 0.0258(4) Uani 1 1 d . . . . .
H29 H 1.107915 0.456235 0.411773 0.031 Uiso 1 1 calc R U . . .
C30 C 1.04608(19) 0.53277(8) 0.41885(11) 0.0233(4) Uani 1 1 d . . . . .
H30 H 1.131351 0.545306 0.442500 0.028 Uiso 1 1 calc R U . . .
C31 C 0.93600(18) 0.56760(8) 0.40192(10) 0.0194(4) Uani 1 1 d . . . . .
H31 H 0.946058 0.603987 0.413941 0.023 Uiso 1 1 calc R U . . .
C32 C 0.56885(18) 0.53243(7) 0.21745(9) 0.0161(3) Uani 1 1 d . . . . .
C33 C 0.42116(17) 0.53558(7) 0.36150(10) 0.0162(3) Uani 1 1 d . . . . .
Co2 Co 0.94611(3) 0.80436(2) 0.30143(2) 0.01673(7) Uani 1 1 d . . . . .
O3 O 0.67283(15) 0.79863(6) 0.36839(9) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.92631(17) 0.90280(6) 0.21807(9) 0.0327(3) Uani 1 1 d . . . . .
O5 O 1.1731(2) 0.80623(9) 0.41601(11) 0.0546(5) Uani 1 1 d . . . . .
O6 O 1.00110(15) 0.72142(5) 0.19596(8) 0.0254(3) Uani 1 1 d . . . . .
C41 C 0.7809(2) 0.79927(7) 0.34237(11) 0.0206(4) Uani 1 1 d . . . . .
C42 C 0.9363(2) 0.86462(7) 0.25207(11) 0.0220(4) Uani 1 1 d . . . . .
C43 C 1.0835(2) 0.80580(9) 0.37135(12) 0.0302(5) Uani 1 1 d . . . . .
C44 C 0.97765(19) 0.75385(7) 0.23835(10) 0.0177(3) Uani 1 1 d . . . . .
O51 O 0.57978(18) 0.82136(8) 0.13358(10) 0.0438(4) Uani 1 1 d . . . . .
C51 C 0.4602(3) 0.81559(14) 0.08181(19) 0.0579(8) Uani 1 1 d . . . . .
H51A H 0.414572 0.850269 0.072106 0.069 Uiso 1 1 calc R U . . .
H51B H 0.389609 0.791303 0.101666 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5141(4) 0.79400(15) 0.01380(18) 0.0613(9) Uani 1 1 d . . . . .
H52A H 0.455607 0.805598 -0.029944 0.074 Uiso 1 1 calc R U . . .
H52B H 0.516843 0.754902 0.015071 0.074 Uiso 1 1 calc R U . . .
C53 C 0.6647(3) 0.81760(13) 0.01368(15) 0.0501(7) Uani 1 1 d . . . . .
H53A H 0.727890 0.795743 -0.015558 0.060 Uiso 1 1 calc R U . . .
H53B H 0.663552 0.854277 -0.005297 0.060 Uiso 1 1 calc R U . . .
C54 C 0.7068(2) 0.81566(11) 0.09431(13) 0.0387(5) Uani 1 1 d . . . . .
H54A H 0.753282 0.781565 0.106873 0.046 Uiso 1 1 calc R U . . .
H54B H 0.773615 0.844630 0.107488 0.046 Uiso 1 1 calc R U . . .
O61 O 0.87814(17) 0.61001(6) 0.10295(8) 0.0316(3) Uani 1 1 d . . . . .
C61 C 0.7915(3) 0.57670(12) 0.05600(13) 0.0435(6) Uani 1 1 d . . . . .
H61A H 0.691958 0.588667 0.055419 0.052 Uiso 1 1 calc R U . . .
H61B H 0.795926 0.539820 0.074154 0.052 Uiso 1 1 calc R U . . .
C62 C 0.8451(3) 0.57963(11) -0.01999(13) 0.0416(6) Uani 1 1 d . . . . .
H62A H 0.767426 0.587794 -0.056714 0.050 Uiso 1 1 calc R U . . .
H62B H 0.889676 0.545848 -0.033551 0.050 Uiso 1 1 calc R U . . .
C63 C 0.9542(3) 0.62441(10) -0.01566(12) 0.0362(5) Uani 1 1 d . . . . .
H63A H 1.051734 0.610333 -0.014826 0.043 Uiso 1 1 calc R U . . .
H63B H 0.940021 0.649013 -0.057727 0.043 Uiso 1 1 calc R U . . .
C64 C 0.9251(2) 0.65127(9) 0.05604(12) 0.0301(4) Uani 1 1 d . . . . .
H64A H 1.011863 0.668126 0.077739 0.036 Uiso 1 1 calc R U . . .
H64B H 0.851095 0.678629 0.048398 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 165.820(19) . . ?
C1 Co1 P1 83.09(5) . . ?
C1 Co1 P2 82.78(5) . . ?
C32 Co1 P1 92.11(6) . . ?
C32 Co1 P2 94.21(6) . . ?
C32 Co1 C1 121.56(7) . . ?
C32 Co1 C33 117.65(8) . . ?
C33 Co1 P1 95.45(5) . . ?
C33 Co1 P2 92.83(5) . . ?
C33 Co1 C1 120.78(8) . . ?
C2 P1 Co1 119.15(6) . . ?
C2 P1 C8 104.76(8) . . ?
C2 P1 C14 103.23(8) . . ?
C8 P1 Co1 110.11(5) . . ?
C8 P1 C14 106.25(8) . . ?
C14 P1 Co1 112.33(6) . . ?
C19 P2 Co1 111.36(6) . . ?
C20 P2 Co1 112.70(5) . . ?
C20 P2 C19 106.01(8) . . ?
C20 P2 C26 103.03(8) . . ?
C26 P2 Co1 119.30(6) . . ?
C26 P2 C19 103.18(8) . . ?
C1 N1 C15 121.23(14) . . ?
C1 N1 C16 111.32(14) . . ?
C16 N1 C15 127.21(14) . . ?
C1 N2 C17 111.76(15) . . ?
C1 N2 C18 121.46(14) . . ?
C17 N2 C18 126.77(15) . . ?
N1 C1 Co1 127.99(12) . . ?
N2 C1 Co1 128.13(12) . . ?
N2 C1 N1 103.88(14) . . ?
C3 C2 P1 119.74(13) . . ?
C7 C2 P1 120.79(13) . . ?
C7 C2 C3 119.47(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.89(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.22(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.07(18) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.20(18) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.15(17) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 121.38(13) . . ?
C13 C8 P1 119.02(13) . . ?
C13 C8 C9 119.24(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.85(18) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.53(18) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.82(18) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.30(18) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.27(17) . . ?
C12 C13 H13 119.9 . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 P1 112.77(11) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
N1 C15 C14 110.43(14) . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N1 C16 H16 126.7 . . ?
C17 C16 N1 106.58(15) . . ?
C17 C16 H16 126.7 . . ?
N2 C17 H17 126.8 . . ?
C16 C17 N2 106.45(15) . . ?
C16 C17 H17 126.8 . . ?
N2 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
N2 C18 C19 111.17(14) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
P2 C19 H19A 108.9 . . ?
P2 C19 H19B 108.9 . . ?
C18 C19 P2 113.36(12) . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 P2 121.84(14) . . ?
C21 C20 C25 119.24(17) . . ?
C25 C20 P2 118.80(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.31(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.12(19) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.99(19) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.19(19) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.14(18) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 121.64(13) . . ?
C27 C26 C31 119.68(16) . . ?
C31 C26 P2 118.66(14) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.73(18) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.05(19) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.42(17) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.95(18) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.13(18) . . ?
C30 C31 H31 119.9 . . ?
O1 C32 Co1 176.18(16) . . ?
O2 C33 Co1 176.75(16) . . ?
C42 Co2 C41 104.56(9) . . ?
C42 Co2 C43 111.32(10) . . ?
C43 Co2 C41 109.39(10) . . ?
C44 Co2 C41 113.95(8) . . ?
C44 Co2 C42 107.61(9) . . ?
C44 Co2 C43 109.91(9) . . ?
O3 C41 Co2 176.59(17) . . ?
O4 C42 Co2 177.31(18) . . ?
O5 C43 Co2 179.1(2) . . ?
O6 C44 Co2 178.16(17) . . ?
C54 O51 C51 108.4(2) . . ?
O51 C51 H51A 110.3 . . ?
O51 C51 H51B 110.3 . . ?
O51 C51 C52 107.0(2) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C51 C52 C53 102.6(2) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
C52 C53 H53A 111.6 . . ?
C52 C53 H53B 111.6 . . ?
H53A C53 H53B 109.4 . . ?
C54 C53 C52 100.6(2) . . ?
C54 C53 H53A 111.6 . . ?
C54 C53 H53B 111.6 . . ?
O51 C54 C53 107.2(2) . . ?
O51 C54 H54A 110.3 . . ?
O51 C54 H54B 110.3 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
C61 O61 C64 105.10(16) . . ?
O61 C61 H61A 110.1 . . ?
O61 C61 H61B 110.1 . . ?
O61 C61 C62 108.05(19) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C61 C62 C63 104.42(19) . . ?
H62A C62 H62B 108.9 . . ?
C63 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C62 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 C62 102.99(18) . . ?
C64 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
O61 C64 C63 105.22(18) . . ?
O61 C64 H64A 110.7 . . ?
O61 C64 H64B 110.7 . . ?
C63 C64 H64A 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
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 2.1868(5) . ?
Co1 P2 2.1796(5) . ?
Co1 C1 1.9502(17) . ?
Co1 C32 1.7724(18) . ?
Co1 C33 1.7738(18) . ?
P1 C2 1.8164(17) . ?
P1 C8 1.8190(17) . ?
P1 C14 1.8427(17) . ?
P2 C19 1.8461(17) . ?
P2 C20 1.8184(18) . ?
P2 C26 1.8210(17) . ?
N1 C1 1.358(2) . ?
N1 C15 1.460(2) . ?
N1 C16 1.387(2) . ?
O1 C32 1.150(2) . ?
O2 C33 1.144(2) . ?
N2 C1 1.357(2) . ?
N2 C17 1.382(2) . ?
N2 C18 1.459(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(2) . ?
C8 C13 1.396(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.533(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.351(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.391(3) . ?
C20 C25 1.397(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 C31 1.401(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
Co2 C41 1.773(2) . ?
Co2 C42 1.769(2) . ?
Co2 C43 1.772(2) . ?
Co2 C44 1.7535(19) . ?
O3 C41 1.150(2) . ?
O4 C42 1.148(2) . ?
O5 C43 1.144(3) . ?
O6 C44 1.155(2) . ?
O51 C51 1.443(3) . ?
O51 C54 1.438(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.468(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.547(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.500(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O61 C61 1.429(3) . ?
O61 C64 1.434(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.499(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.533(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.508(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
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 C2 C3 167.32(12) . . . . ?
Co1 P1 C2 C7 -12.17(17) . . . . ?
Co1 P1 C8 C9 -80.61(15) . . . . ?
Co1 P1 C8 C13 92.40(13) . . . . ?
Co1 P1 C14 C15 7.49(14) . . . . ?
Co1 P2 C19 C18 14.75(15) . . . . ?
Co1 P2 C20 C21 -87.04(15) . . . . ?
Co1 P2 C20 C25 88.86(14) . . . . ?
Co1 P2 C26 C27 -0.88(17) . . . . ?
Co1 P2 C26 C31 177.51(12) . . . . ?
P1 C2 C3 C4 -178.51(15) . . . . ?
P1 C2 C7 C6 179.08(14) . . . . ?
P1 C8 C9 C10 173.16(15) . . . . ?
P1 C8 C13 C12 -173.21(14) . . . . ?
P1 C14 C15 N1 50.81(17) . . . . ?
P2 C20 C21 C22 177.11(16) . . . . ?
P2 C20 C25 C24 -176.56(14) . . . . ?
P2 C26 C27 C28 176.28(14) . . . . ?
P2 C26 C31 C30 -176.65(14) . . . . ?
N1 C16 C17 N2 0.6(2) . . . . ?
N2 C18 C19 P2 45.09(19) . . . . ?
C1 N1 C15 C14 -61.4(2) . . . . ?
C1 N1 C16 C17 -0.8(2) . . . . ?
C1 N2 C17 C16 -0.3(2) . . . . ?
C1 N2 C18 C19 -61.5(2) . . . . ?
C2 P1 C8 C9 150.13(14) . . . . ?
C2 P1 C8 C13 -36.86(15) . . . . ?
C2 P1 C14 C15 137.09(12) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
C8 P1 C2 C3 -69.03(16) . . . . ?
C8 P1 C2 C7 111.48(15) . . . . ?
C8 P1 C14 C15 -112.97(13) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C14 P1 C2 C3 42.01(16) . . . . ?
C14 P1 C2 C7 -137.48(15) . . . . ?
C14 P1 C8 C9 41.27(16) . . . . ?
C14 P1 C8 C13 -145.73(13) . . . . ?
C15 N1 C1 Co1 -4.8(2) . . . . ?
C15 N1 C1 N2 175.46(14) . . . . ?
C15 N1 C16 C17 -175.25(16) . . . . ?
C16 N1 C1 Co1 -179.57(13) . . . . ?
C16 N1 C1 N2 0.64(19) . . . . ?
C16 N1 C15 C14 112.55(18) . . . . ?
C17 N2 C1 Co1 179.99(13) . . . . ?
C17 N2 C1 N1 -0.23(19) . . . . ?
C17 N2 C18 C19 117.73(19) . . . . ?
C18 N2 C1 Co1 -0.6(2) . . . . ?
C18 N2 C1 N1 179.14(15) . . . . ?
C18 N2 C17 C16 -179.60(17) . . . . ?
C19 P2 C20 C21 35.03(17) . . . . ?
C19 P2 C20 C25 -149.08(14) . . . . ?
C19 P2 C26 C27 -124.96(15) . . . . ?
C19 P2 C26 C31 53.42(16) . . . . ?
C20 P2 C19 C18 -108.16(14) . . . . ?
C20 P2 C26 C27 124.86(15) . . . . ?
C20 P2 C26 C31 -56.76(15) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C25 C20 C21 C22 1.2(3) . . . . ?
C26 P2 C19 C18 143.89(13) . . . . ?
C26 P2 C20 C21 143.08(15) . . . . ?
C26 P2 C20 C25 -41.03(15) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C26 C31 C30 1.8(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 C31 -1.6(3) . . . . ?
C29 C30 C31 C26 0.1(3) . . . . ?
C31 C26 C27 C28 -2.1(3) . . . . ?
O51 C51 C52 C53 -31.5(3) . . . . ?
C51 O51 C54 C53 11.9(3) . . . . ?
C51 C52 C53 C54 37.1(3) . . . . ?
C52 C53 C54 O51 -30.1(3) . . . . ?
C54 O51 C51 C52 13.0(3) . . . . ?
O61 C61 C62 C63 -9.1(3) . . . . ?
C61 O61 C64 C63 -38.8(2) . . . . ?
C61 C62 C63 C64 -13.8(3) . . . . ?
C62 C63 C64 O61 32.2(2) . . . . ?
C64 O61 C61 C62 29.9(3) . . . . ?
