#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:00:10 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705357.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_7705357
loop_
_publ_author_name
'Jheng, Nai-Yuan'
'Ishizaka, Yusuke'
'Naganawa, Yuki'
'Sekiguchi, Akira'
'Nakajima, Yumiko'
_publ_section_title
;
 Co(I) complexes with a tetradentate phenanthroline-based PNNP ligand as a
 potent new metal-ligand cooperation platform.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14592
_journal_page_last               14597
_journal_paper_doi               10.1039/d0dt02549f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C38 H29 Co N2 P2'
_chemical_formula_weight         634.50
_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
_audit_block_doi                 10.5517/ccdc.csd.cc25l8sv
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.736(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6072(16)
_cell_length_b                   17.588(3)
_cell_length_c                   17.717(3)
_cell_measurement_reflns_used    8851
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2931.1(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31884
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.079
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+2.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4631
_reflns_number_total             5122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02549f2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7705356--7705359.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705357
_shelx_shelxl_version_number     2014/7
_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_min   0.822
_shelx_estimated_absorpt_t_max   0.924
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 0.50193(2) 0.51717(2) 0.68419(2) 0.01522(8) Uani 1 1 d . . . . .
P1 P 0.33010(5) 0.52286(3) 0.74825(3) 0.01752(11) Uani 1 1 d . . . . .
P2 P 0.68286(5) 0.46335(3) 0.75469(3) 0.01559(11) Uani 1 1 d . . . . .
N1 N 0.37303(15) 0.57444(8) 0.60993(8) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.62513(15) 0.53262(8) 0.61395(8) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.19203(19) 0.56896(10) 0.68095(10) 0.0194(4) Uani 1 1 d . . . . .
H1 H 0.0982 0.5758 0.6893 0.023 Uiso 1 1 calc R U . . .
C2 C 0.23591(18) 0.59349(10) 0.61576(10) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.1539(2) 0.63765(10) 0.55297(11) 0.0206(4) Uani 1 1 d . . . . .
H3 H 0.0590 0.6514 0.5550 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2081(2) 0.66006(10) 0.49147(11) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.1507 0.6886 0.4513 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3515(2) 0.64090(10) 0.48659(10) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.4242(2) 0.66070(10) 0.42706(11) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.3761 0.6903 0.3849 0.028 Uiso 1 1 calc R U . . .
C7 C 0.81349(19) 0.45918(10) 0.68989(10) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.9071 0.4782 0.7173 0.022 Uiso 1 1 calc R U . . .
H7A H 0.8252 0.4060 0.6740 0.022 Uiso 1 1 calc R U . . .
C8 C 0.75918(19) 0.50726(10) 0.62063(10) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.83821(19) 0.52542(10) 0.56405(10) 0.0190(4) Uani 1 1 d . . . . .
H9 H 0.9334 0.5080 0.5700 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7795(2) 0.56790(10) 0.50044(10) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.8339 0.5795 0.4627 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6379(2) 0.59441(10) 0.49110(10) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.5615(2) 0.63846(11) 0.42849(11) 0.0238(4) Uani 1 1 d . . . . .
H12 H 0.6063 0.6525 0.3874 0.029 Uiso 1 1 calc R U . . .
C13 C 0.42490(19) 0.59769(9) 0.54823(10) 0.0161(4) Uani 1 1 d . . . . .
C14 C 0.56678(19) 0.57456(9) 0.54997(10) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.3552(2) 0.57981(11) 0.83676(10) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.2469(2) 0.59213(13) 0.87673(12) 0.0320(5) Uani 1 1 d . . . . .
H16 H 0.1570 0.5686 0.8596 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2690(3) 0.63854(13) 0.94155(13) 0.0372(5) Uani 1 1 d . . . . .
H17 H 0.1935 0.6472 0.9678 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3989(2) 0.67201(13) 0.96814(13) 0.0367(5) Uani 1 1 d . . . . .
H18 H 0.4142 0.7024 1.0134 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5067(2) 0.66112(12) 0.92878(13) 0.0355(5) Uani 1 1 d . . . . .
H19 H 0.5966 0.6844 0.9467 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4850(2) 0.61620(11) 0.86285(12) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.5594 0.6102 0.8353 0.034 Uiso 1 1 calc R U . . .
C21 C 0.25560(19) 0.43344(10) 0.77539(10) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.2922(2) 0.40302(11) 0.84973(11) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.3465 0.4324 0.8903 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2496(2) 0.33008(12) 0.86449(12) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.2735 0.3103 0.9154 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1730(2) 0.28601(12) 0.80617(13) 0.0322(5) Uani 1 1 d . . . . .
H24 H 0.1458 0.2358 0.8166 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1356(2) 0.31560(12) 0.73192(13) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.0828 0.2856 0.6915 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1757(2) 0.38892(11) 0.71707(11) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.1483 0.4092 0.6665 0.028 Uiso 1 1 calc R U . . .
C27 C 0.69050(19) 0.36708(10) 0.79410(10) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.56729(19) 0.32379(10) 0.78287(10) 0.0189(4) Uani 1 1 d . . . . .
H28 H 0.4802 0.3449 0.7559 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5704(2) 0.24979(11) 0.81074(11) 0.0231(4) Uani 1 1 d . . . . .
H29 H 0.4857 0.2204 0.8029 0.028 Uiso 1 1 calc R U . . .
C30 C 0.6972(2) 0.21900(11) 0.84997(11) 0.0253(4) Uani 1 1 d . . . . .
H30 H 0.6992 0.1686 0.8694 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8216(2) 0.26156(11) 0.86099(12) 0.0287(5) Uani 1 1 d . . . . .
H31 H 0.9086 0.2401 0.8876 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8186(2) 0.33517(11) 0.83316(11) 0.0259(4) Uani 1 1 d . . . . .
H32 H 0.9037 0.3642 0.8406 0.031 Uiso 1 1 calc R U . . .
C33 C 0.77820(19) 0.51967(10) 0.83584(11) 0.0202(4) Uani 1 1 d . . . . .
C34 C 0.7787(2) 0.50172(12) 0.91224(11) 0.0270(4) Uani 1 1 d . . . . .
H34 H 0.7377 0.4553 0.9244 0.032 Uiso 1 1 calc R U . . .
C35 C 0.8392(2) 0.55148(14) 0.97113(12) 0.0353(5) Uani 1 1 d . . . . .
H35 H 0.8401 0.5384 1.0233 0.042 Uiso 1 1 calc R U . . .
C36 C 0.8973(2) 0.61881(14) 0.95451(14) 0.0393(6) Uani 1 1 d . . . . .
H36 H 0.9362 0.6530 0.9948 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8992(2) 0.63708(13) 0.87870(13) 0.0353(5) Uani 1 1 d . . . . .
H37 H 0.9411 0.6834 0.8671 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8402(2) 0.58789(11) 0.81975(12) 0.0270(4) Uani 1 1 d . . . . .
H38 H 0.8421 0.6007 0.7679 0.032 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
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 82.88(6) . . ?
N1 Co1 P2 166.87(5) . . ?
N2 Co1 P2 84.58(5) . . ?
N1 Co1 P1 83.15(5) . . ?
N2 Co1 P1 165.46(5) . . ?
P2 Co1 P1 109.03(2) . . ?
C1 P1 C21 106.73(9) . . ?
C1 P1 C15 105.86(8) . . ?
C21 P1 C15 103.59(9) . . ?
C1 P1 Co1 102.16(6) . . ?
C21 P1 Co1 118.24(6) . . ?
C15 P1 Co1 119.10(6) . . ?
C27 P2 C33 103.08(8) . . ?
C27 P2 C7 102.64(8) . . ?
C33 P2 C7 102.28(9) . . ?
C27 P2 Co1 126.63(6) . . ?
C33 P2 Co1 115.82(6) . . ?
C7 P2 Co1 103.06(6) . . ?
C13 N1 C2 119.98(15) . . ?
C13 N1 Co1 115.08(12) . . ?
C2 N1 Co1 124.94(12) . . ?
C8 N2 C14 118.26(15) . . ?
C8 N2 Co1 127.36(12) . . ?
C14 N2 Co1 114.38(12) . . ?
C2 C1 P1 112.92(13) . . ?
C2 C1 H1 123.5 . . ?
P1 C1 H1 123.5 . . ?
C1 C2 N1 116.45(15) . . ?
C1 C2 C3 126.84(17) . . ?
N1 C2 C3 116.71(16) . . ?
C4 C3 C2 122.23(17) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 120.57(16) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C13 C5 C6 117.82(17) . . ?
C13 C5 C4 114.69(17) . . ?
C6 C5 C4 127.48(17) . . ?
C12 C6 C5 122.17(17) . . ?
C12 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 P2 108.46(12) . . ?
C8 C7 H7 110.0 . . ?
P2 C7 H7 110.0 . . ?
C8 C7 H7A 110.0 . . ?
P2 C7 H7A 110.0 . . ?
H7 C7 H7A 108.4 . . ?
N2 C8 C9 120.41(16) . . ?
N2 C8 C7 115.34(15) . . ?
C9 C8 C7 124.25(16) . . ?
C10 C9 C8 121.01(17) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.95(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C14 C11 C10 115.67(16) . . ?
C14 C11 C12 117.50(17) . . ?
C10 C11 C12 126.83(17) . . ?
C6 C12 C11 120.64(17) . . ?
C6 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N1 C13 C5 125.81(17) . . ?
N1 C13 C14 113.97(15) . . ?
C5 C13 C14 120.22(17) . . ?
N2 C14 C11 124.67(17) . . ?
N2 C14 C13 113.69(15) . . ?
C11 C14 C13 121.64(16) . . ?
C16 C15 C20 118.13(18) . . ?
C16 C15 P1 122.58(15) . . ?
C20 C15 P1 119.17(15) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 118.54(17) . . ?
C26 C21 P1 118.22(14) . . ?
C22 C21 P1 122.59(15) . . ?
C23 C22 C21 120.25(19) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.58(19) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.89(19) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C32 119.28(17) . . ?
C28 C27 P2 119.14(13) . . ?
C32 C27 P2 121.55(14) . . ?
C27 C28 C29 120.44(17) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.88(18) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.22(18) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.93(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.24(18) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C34 C33 C38 118.54(18) . . ?
C34 C33 P2 122.99(15) . . ?
C38 C33 P2 118.11(15) . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.1(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
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 N1 1.9016(14) . ?
Co1 N2 1.9033(15) . ?
Co1 P2 2.1433(5) . ?
Co1 P1 2.1876(6) . ?
P1 C1 1.7875(18) . ?
P1 C21 1.8322(19) . ?
P1 C15 1.8348(19) . ?
P2 C27 1.8273(18) . ?
P2 C33 1.8308(19) . ?
P2 C7 1.8667(18) . ?
N1 C13 1.354(2) . ?
N1 C2 1.383(2) . ?
N2 C8 1.345(2) . ?
N2 C14 1.373(2) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.451(2) . ?
C3 C4 1.358(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.438(3) . ?
C4 H4 0.9500 . ?
C5 C13 1.398(2) . ?
C5 C6 1.422(3) . ?
C6 C12 1.371(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.494(3) . ?
C7 H7 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.412(3) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.416(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.403(3) . ?
C11 C12 1.428(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.396(3) . ?
C21 C22 1.399(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 C32 1.400(3) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C38 1.395(3) . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 H38 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
C21 P1 C1 C2 -131.07(14) . . . . ?
C15 P1 C1 C2 119.03(14) . . . . ?
Co1 P1 C1 C2 -6.31(14) . . . . ?
P1 C1 C2 N1 4.4(2) . . . . ?
P1 C1 C2 C3 -175.07(14) . . . . ?
C13 N1 C2 C1 -178.77(15) . . . . ?
Co1 N1 C2 C1 0.4(2) . . . . ?
C13 N1 C2 C3 0.8(2) . . . . ?
Co1 N1 C2 C3 179.97(12) . . . . ?
C1 C2 C3 C4 178.98(18) . . . . ?
N1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C13 1.0(2) . . . . ?
C3 C4 C5 C6 -179.12(18) . . . . ?
C13 C5 C6 C12 0.4(3) . . . . ?
C4 C5 C6 C12 -179.46(18) . . . . ?
C27 P2 C7 C8 144.04(12) . . . . ?
C33 P2 C7 C8 -109.32(13) . . . . ?
Co1 P2 C7 C8 11.22(13) . . . . ?
C14 N2 C8 C9 1.7(2) . . . . ?
Co1 N2 C8 C9 -178.34(12) . . . . ?
C14 N2 C8 C7 -177.41(14) . . . . ?
Co1 N2 C8 C7 2.5(2) . . . . ?
P2 C7 C8 N2 -9.35(19) . . . . ?
P2 C7 C8 C9 171.56(14) . . . . ?
N2 C8 C9 C10 -1.3(3) . . . . ?
C7 C8 C9 C10 177.77(16) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C14 0.2(2) . . . . ?
C9 C10 C11 C12 -179.55(17) . . . . ?
C5 C6 C12 C11 -0.5(3) . . . . ?
C14 C11 C12 C6 0.6(3) . . . . ?
C10 C11 C12 C6 -179.66(18) . . . . ?
C2 N1 C13 C5 -0.1(3) . . . . ?
Co1 N1 C13 C5 -179.39(14) . . . . ?
C2 N1 C13 C14 179.63(14) . . . . ?
Co1 N1 C13 C14 0.35(18) . . . . ?
C6 C5 C13 N1 179.33(16) . . . . ?
C4 C5 C13 N1 -0.8(3) . . . . ?
C6 C5 C13 C14 -0.4(2) . . . . ?
C4 C5 C13 C14 179.48(15) . . . . ?
C8 N2 C14 C11 -1.3(2) . . . . ?
Co1 N2 C14 C11 178.79(13) . . . . ?
C8 N2 C14 C13 179.34(15) . . . . ?
Co1 N2 C14 C13 -0.61(18) . . . . ?
C10 C11 C14 N2 0.3(2) . . . . ?
C12 C11 C14 N2 -179.93(16) . . . . ?
C10 C11 C14 C13 179.62(15) . . . . ?
C12 C11 C14 C13 -0.6(2) . . . . ?
N1 C13 C14 N2 0.2(2) . . . . ?
C5 C13 C14 N2 179.93(15) . . . . ?
N1 C13 C14 C11 -179.25(15) . . . . ?
C5 C13 C14 C11 0.5(3) . . . . ?
C1 P1 C15 C16 59.69(19) . . . . ?
C21 P1 C15 C16 -52.43(18) . . . . ?
Co1 P1 C15 C16 173.81(15) . . . . ?
C1 P1 C15 C20 -116.29(16) . . . . ?
C21 P1 C15 C20 131.58(16) . . . . ?
Co1 P1 C15 C20 -2.17(18) . . . . ?
C20 C15 C16 C17 -1.0(3) . . . . ?
P1 C15 C16 C17 -177.03(17) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C15 -1.8(3) . . . . ?
C16 C15 C20 C19 2.5(3) . . . . ?
P1 C15 C20 C19 178.63(16) . . . . ?
C1 P1 C21 C26 44.92(16) . . . . ?
C15 P1 C21 C26 156.40(14) . . . . ?
Co1 P1 C21 C26 -69.35(15) . . . . ?
C1 P1 C21 C22 -144.50(15) . . . . ?
C15 P1 C21 C22 -33.02(17) . . . . ?
Co1 P1 C21 C22 101.23(15) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
P1 C21 C22 C23 -170.46(15) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
P1 C21 C26 C25 169.68(15) . . . . ?
C33 P2 C27 C28 132.55(15) . . . . ?
C7 P2 C27 C28 -121.43(15) . . . . ?
Co1 P2 C27 C28 -4.34(18) . . . . ?
C33 P2 C27 C32 -49.54(17) . . . . ?
C7 P2 C27 C32 56.48(17) . . . . ?
Co1 P2 C27 C32 173.56(13) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
P2 C27 C28 C29 178.61(14) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C28 C27 C32 C31 -0.8(3) . . . . ?
P2 C27 C32 C31 -178.66(16) . . . . ?
C27 P2 C33 C34 -31.29(18) . . . . ?
C7 P2 C33 C34 -137.58(16) . . . . ?
Co1 P2 C33 C34 111.18(15) . . . . ?
C27 P2 C33 C38 155.69(15) . . . . ?
C7 P2 C33 C38 49.40(16) . . . . ?
Co1 P2 C33 C38 -61.84(16) . . . . ?
C38 C33 C34 C35 0.5(3) . . . . ?
P2 C33 C34 C35 -172.50(15) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C37 -1.6(3) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
C36 C37 C38 C33 0.1(3) . . . . ?
C34 C33 C38 C37 -0.9(3) . . . . ?
P2 C33 C38 C37 172.43(16) . . . . ?
