#------------------------------------------------------------------------------
#$Date: 2018-08-11 17:14:11 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/01/7000188.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_7000188
loop_
_publ_author_name
'Cetiner, Derya'
'Jacques, Béatrice'
'Payet, Elina'
'Chavarot-Kerlidou, Murielle'
'Rose-Munch, Françoise'
'Rose, Eric'
'Tranchier, Jean-Philippe'
'Herson, Patrick'
_publ_section_title
;
 First example of an enantiopure planar chiral ligand built on a
 (η5-cyclohexadienyl)Mn(CO)3 scaffold
;
_journal_coden_ASTM              DTARAF
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.1039/b817192k
_journal_year                    2009
_chemical_formula_moiety         'C31 H27 Cl1 Mn1 O4 P1 Pd1,H2 O1'
_chemical_formula_sum            'C31 H29 Cl Mn O5 P Pd'
_chemical_formula_weight         709.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.395(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.6307(18)
_cell_length_b                   16.4534(17)
_cell_length_c                   12.6803(13)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    250
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_volume                     6297.4(10)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42305
_diffrn_reflns_theta_full        27.003
_diffrn_reflns_theta_max         30.003
_diffrn_reflns_theta_min         2.535
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4488
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.74 -0.219 1.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1155
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0703
_reflns_limit_h_max              42
_reflns_limit_h_min              -44
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4550
_reflns_number_total             9115
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0599
_oxford_reflns_number_all        9113
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            B817192K.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C31 H29 Cl1 Mn1 O5 P1 Pd1'
_cod_database_code               7000188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pd1 Pd 0.210404(19) 0.32384(4) 0.88104(5) 0.0330 1.0000 Uani . . . . . . .
Mn1 Mn 0.07299(4) 0.35426(7) 0.67264(9) 0.0334 1.0000 Uani . . . . . . .
Cl1 Cl 0.16890(8) 0.31470(15) 1.00992(17) 0.0512 1.0000 Uani . . . . . . .
P1 P 0.17287(6) 0.23653(11) 0.73854(15) 0.0291 1.0000 Uani . . . . . . .
C1 C 0.0863(3) 0.3933(5) 0.5182(6) 0.0334 1.0000 Uani . . . . . . .
C2 C 0.1252(2) 0.3605(4) 0.5916(5) 0.0275 1.0000 Uani . . . . . . .
C3 C 0.1237(2) 0.2805(4) 0.6388(5) 0.0286 1.0000 Uani . . . . . . .
C4 C 0.0813(2) 0.2400(4) 0.6024(6) 0.0341 1.0000 Uani . . . . . . .
C5 C 0.0451(3) 0.2746(5) 0.5252(6) 0.0381 1.0000 Uani . . . . . . .
C6 C 0.0515(2) 0.3382(5) 0.4451(6) 0.0350 1.0000 Uani . . . . . . .
C13 C 0.1658(3) 0.4854(5) 0.6042(7) 0.0488 1.0000 Uani . . . . . . .
C21 C 0.1514(3) 0.1375(5) 0.7788(7) 0.0441 1.0000 Uani . . . . . . .
C22 C 0.1570(3) 0.0663(6) 0.7262(9) 0.0569 1.0000 Uani . . . . . . .
C23 C 0.1437(4) -0.0049(6) 0.7624(11) 0.0731 1.0000 Uani . . . . . . .
C24 C 0.1250(4) -0.0052(7) 0.8499(12) 0.0782 1.0000 Uani . . . . . . .
C25 C 0.1190(4) 0.0678(7) 0.8968(9) 0.0642 1.0000 Uani . . . . . . .
C26 C 0.1325(3) 0.1392(6) 0.8594(8) 0.0551 1.0000 Uani . . . . . . .
C31 C 0.2059(3) 0.2008(4) 0.6508(6) 0.0358 1.0000 Uani . . . . . . .
C32 C 0.2490(3) 0.1751(5) 0.7026(7) 0.0463 1.0000 Uani . . . . . . .
C33 C 0.2750(3) 0.1424(6) 0.6399(10) 0.0577 1.0000 Uani . . . . . . .
C34 C 0.2563(4) 0.1371(6) 0.5255(9) 0.0578 1.0000 Uani . . . . . . .
C35 C 0.2141(3) 0.1616(6) 0.4742(8) 0.0546 1.0000 Uani . . . . . . .
C36 C 0.1884(3) 0.1943(5) 0.5369(7) 0.0429 1.0000 Uani . . . . . . .
C41 C 0.1047(3) 0.4281(6) 0.7715(7) 0.0475 1.0000 Uani . . . . . . .
C42 C 0.0583(3) 0.3023(6) 0.7835(7) 0.0497 1.0000 Uani . . . . . . .
C43 C 0.0227(3) 0.4149(5) 0.6324(6) 0.0426 1.0000 Uani . . . . . . .
C50 C 0.2578(3) 0.4104(6) 0.9858(8) 0.0579 1.0000 Uani . . . . . . .
C51 C 0.2553(4) 0.4206(7) 0.8770(10) 0.0714 1.0000 Uani . . . . . . .
C52 C 0.2607(3) 0.3579(6) 0.8094(9) 0.0583 1.0000 Uani . . . . . . .
O1 O 0.16459(17) 0.4004(3) 0.6325(4) 0.0352 1.0000 Uani . . . . . . .
O41 O 0.1246(3) 0.4764(4) 0.8303(6) 0.0752 1.0000 Uani . . . . . . .
O42 O 0.0491(2) 0.2713(5) 0.8542(5) 0.0704 1.0000 Uani . . . . . . .
O43 O -0.0084(2) 0.4531(5) 0.6077(6) 0.0645 1.0000 Uani . . . . . . .
O100 O 0.0013(13) 0.087(2) 0.639(3) 0.205(14) 0.5000 Uiso . . . . . . .
O200 O 0.0388(13) 0.041(2) 0.508(3) 0.194(13) 0.5000 Uiso . . . . . . .
C7 C 0.0608 0.3081 0.3399 0.0868 1.0000 Uani . . . . . . .
C8 C 0.0648 0.3654 0.2629 0.0868 1.0000 Uani . . . . . . .
C9 C 0.0755 0.3409 0.1692 0.0868 1.0000 Uani . . . . . . .
C10 C 0.0823 0.2590 0.1525 0.0868 1.0000 Uani . . . . . . .
C11 C 0.0783 0.2017 0.2295 0.0868 1.0000 Uani . . . . . . .
C12 C 0.0676 0.2262 0.3232 0.0868 1.0000 Uani . . . . . . .
H11 H 0.0824 0.4544 0.5143 0.107(9) 1.0000 Uiso . . . . . . .
H41 H 0.0781 0.1847 0.6339 0.107(9) 1.0000 Uiso . . . . . . .
H51 H 0.0137 0.2572 0.5213 0.107(9) 1.0000 Uiso . . . . . . .
H61 H 0.0232 0.3703 0.4178 0.107(9) 1.0000 Uiso . . . . . . .
H81 H 0.0602 0.4214 0.2744 0.107(9) 1.0000 Uiso . . . . . . .
H91 H 0.0782 0.3801 0.1166 0.107(9) 1.0000 Uiso . . . . . . .
H101 H 0.0896 0.2423 0.0884 0.107(9) 1.0000 Uiso . . . . . . .
H111 H 0.0829 0.1457 0.2180 0.107(9) 1.0000 Uiso . . . . . . .
H121 H 0.0649 0.1870 0.3758 0.107(9) 1.0000 Uiso . . . . . . .
H131 H 0.1967 0.5074 0.6397 0.107(9) 1.0000 Uiso . . . . . . .
H132 H 0.1445 0.5173 0.6324 0.107(9) 1.0000 Uiso . . . . . . .
H133 H 0.1583 0.4922 0.5225 0.107(9) 1.0000 Uiso . . . . . . .
H221 H 0.1701 0.0672 0.6622 0.107(9) 1.0000 Uiso . . . . . . .
H231 H 0.1486 -0.0579 0.7282 0.107(9) 1.0000 Uiso . . . . . . .
H241 H 0.1163 -0.0584 0.8774 0.107(9) 1.0000 Uiso . . . . . . .
H251 H 0.1043 0.0681 0.9575 0.107(9) 1.0000 Uiso . . . . . . .
H261 H 0.1282 0.1933 0.8943 0.107(9) 1.0000 Uiso . . . . . . .
H321 H 0.2616 0.1780 0.7855 0.107(9) 1.0000 Uiso . . . . . . .
H331 H 0.3065 0.1242 0.6777 0.107(9) 1.0000 Uiso . . . . . . .
H341 H 0.2745 0.1133 0.4796 0.107(9) 1.0000 Uiso . . . . . . .
H351 H 0.2014 0.1574 0.3913 0.107(9) 1.0000 Uiso . . . . . . .
H361 H 0.1569 0.2132 0.4986 0.107(9) 1.0000 Uiso . . . . . . .
H501 H 0.2536 0.4575 1.0322 0.107(9) 1.0000 Uiso . . . . . . .
H502 H 0.2632 0.3548 1.0198 0.107(9) 1.0000 Uiso . . . . . . .
H511 H 0.2501 0.4777 0.8442 0.107(9) 1.0000 Uiso . . . . . . .
H521 H 0.2668 0.3010 0.8410 0.107(9) 1.0000 Uiso . . . . . . .
H522 H 0.2596 0.3672 0.7308 0.107(9) 1.0000 Uiso . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Pd1 . P1 . 103.56(8) yes
Cl1 . Pd1 . C50 . 92.5(3) yes
P1 . Pd1 . C50 . 164.0(3) yes
Cl1 . Pd1 . C51 . 124.5(3) yes
P1 . Pd1 . C51 . 128.7(3) yes
C50 . Pd1 . C51 . 36.6(4) yes
Cl1 . Pd1 . C52 . 160.5(3) yes
P1 . Pd1 . C52 . 96.0(3) yes
C50 . Pd1 . C52 . 68.0(4) yes
C51 . Pd1 . C52 . 37.8(4) yes
Cl1 . Pd1 . H502 . 84.5 no
P1 . Pd1 . H502 . 153.2 no
C50 . Pd1 . H502 . 26.9 no
C51 . Pd1 . H502 . 58.1 no
C52 . Pd1 . H502 . 77.6 no
Cl1 . Pd1 . H521 . 149.7 no
P1 . Pd1 . H521 . 88.5 no
C50 . Pd1 . H521 . 77.3 no
C51 . Pd1 . H521 . 59.6 no
C52 . Pd1 . H521 . 28.1 no
H502 . Pd1 . H521 . 73.5 no
C1 . Mn1 . C2 . 37.2(3) yes
C1 . Mn1 . C3 . 68.8(3) yes
C2 . Mn1 . C3 . 39.0(3) yes
C1 . Mn1 . C4 . 78.8(3) yes
C2 . Mn1 . C4 . 68.9(3) yes
C3 . Mn1 . C4 . 39.4(3) yes
C1 . Mn1 . C5 . 64.1(3) yes
C2 . Mn1 . C5 . 78.5(3) yes
C3 . Mn1 . C5 . 68.6(3) yes
C4 . Mn1 . C5 . 37.0(3) yes
C1 . Mn1 . C41 . 101.8(3) yes
C2 . Mn1 . C41 . 87.4(3) yes
C3 . Mn1 . C41 . 102.9(3) yes
C4 . Mn1 . C41 . 140.0(3) yes
C5 . Mn1 . C41 . 165.2(3) yes
C1 . Mn1 . C42 . 167.9(4) yes
C2 . Mn1 . C42 . 141.8(3) yes
C3 . Mn1 . C42 . 105.4(3) yes
C4 . Mn1 . C42 . 90.0(4) yes
C5 . Mn1 . C42 . 104.0(4) yes
C1 . Mn1 . C43 . 88.6(3) yes
C2 . Mn1 . C43 . 124.2(3) yes
C3 . Mn1 . C43 . 153.5(3) yes
C4 . Mn1 . C43 . 125.1(3) yes
C5 . Mn1 . C43 . 89.6(3) yes
C41 . Mn1 . C42 . 89.8(4) yes
C41 . Mn1 . C43 . 94.8(4) yes
C42 . Mn1 . C43 . 94.1(4) yes
Pd1 . P1 . C3 . 114.9(2) yes
Pd1 . P1 . C21 . 117.5(2) yes
C3 . P1 . C21 . 103.1(3) yes
Pd1 . P1 . C31 . 114.6(3) yes
C3 . P1 . C31 . 103.1(3) yes
C21 . P1 . C31 . 101.7(3) yes
Mn1 . C1 . C2 . 70.4(4) yes
Mn1 . C1 . C6 . 94.1(4) yes
C2 . C1 . C6 . 120.5(7) yes
Mn1 . C1 . H11 . 106.1 no
C2 . C1 . H11 . 118.9 no
C6 . C1 . H11 . 120.6 no
Mn1 . C2 . C1 . 72.4(4) yes
Mn1 . C2 . C3 . 69.1(4) yes
C1 . C2 . C3 . 119.4(7) yes
Mn1 . C2 . O1 . 125.0(4) yes
C1 . C2 . O1 . 125.7(6) yes
C3 . C2 . O1 . 114.7(6) yes
Mn1 . C3 . P1 . 127.8(3) yes
Mn1 . C3 . C2 . 71.9(4) yes
P1 . C3 . C2 . 121.1(5) yes
Mn1 . C3 . C4 . 69.4(4) yes
P1 . C3 . C4 . 123.6(5) yes
C2 . C3 . C4 . 115.3(6) yes
Mn1 . C4 . C3 . 71.2(4) yes
Mn1 . C4 . C5 . 75.7(5) yes
C3 . C4 . C5 . 121.9(7) yes
Mn1 . C4 . H41 . 126.1 no
C3 . C4 . H41 . 118.9 no
C5 . C4 . H41 . 119.2 no
Mn1 . C5 . C4 . 67.4(4) yes
Mn1 . C5 . C6 . 93.3(5) yes
C4 . C5 . C6 . 120.6(7) yes
Mn1 . C5 . H51 . 109.9 no
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C1 . 102.8(6) yes
C5 . C6 . C7 . 117.5(6) yes
C1 . C6 . C7 . 115.6(5) yes
C5 . C6 . H61 . 108.0 no
C1 . C6 . H61 . 107.8 no
C7 . C6 . H61 . 104.7 no
O1 . C13 . H131 . 109.1 no
O1 . C13 . H132 . 110.4 no
H131 . C13 . H132 . 108.5 no
O1 . C13 . H133 . 110.5 no
H131 . C13 . H133 . 108.6 no
H132 . C13 . H133 . 109.7 no
P1 . C21 . C22 . 119.4(7) yes
P1 . C21 . C26 . 117.9(7) yes
C22 . C21 . C26 . 122.6(9) yes
C21 . C22 . C23 . 117.8(9) yes
C21 . C22 . H221 . 120.8 no
C23 . C22 . H221 . 121.3 no
C22 . C23 . C24 . 120.7(10) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 118.9(9) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 121.3 no
C24 . C25 . C26 . 119.8(10) yes
C24 . C25 . H251 . 119.1 no
C26 . C25 . H251 . 121.1 no
C25 . C26 . C21 . 120.1(10) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 120.1 no
P1 . C31 . C32 . 117.8(6) yes
P1 . C31 . C36 . 122.4(6) yes
C32 . C31 . C36 . 119.7(7) yes
C31 . C32 . C33 . 120.3(9) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 118.2(9) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 121.7 no
C33 . C34 . C35 . 121.9(8) yes
C33 . C34 . H341 . 119.0 no
C35 . C34 . H341 . 119.0 no
C34 . C35 . C36 . 119.7(9) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C31 . 120.1(9) yes
C35 . C36 . H361 . 119.9 no
C31 . C36 . H361 . 120.0 no
Mn1 . C41 . O41 . 177.4(8) yes
Mn1 . C42 . O42 . 178.4(9) yes
Mn1 . C43 . O43 . 179.5(9) yes
Pd1 . C50 . C51 . 69.3(6) yes
Pd1 . C50 . H501 . 131.8 no
C51 . C50 . H501 . 121.2 no
Pd1 . C50 . H502 . 70.6 no
C51 . C50 . H502 . 119.8 no
H501 . C50 . H502 . 119.0 no
C50 . C51 . Pd1 . 74.0(6) yes
C50 . C51 . C52 . 123.6(11) yes
Pd1 . C51 . C52 . 70.6(6) yes
C50 . C51 . H511 . 118.6 no
Pd1 . C51 . H511 . 131.9 no
C52 . C51 . H511 . 117.8 no
C51 . C52 . Pd1 . 71.7(6) yes
C51 . C52 . H521 . 119.1 no
Pd1 . C52 . H521 . 70.5 no
C51 . C52 . H522 . 122.1 no
Pd1 . C52 . H522 . 131.2 no
H521 . C52 . H522 . 118.7 no
C13 . O1 . C2 . 117.3(6) yes
C6 . C7 . C8 . 118.3(3) yes
C6 . C7 . C12 . 121.6(3) yes
C8 . C7 . C12 . 120.000(8) yes
C7 . C8 . C9 . 120.000(8) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 120.0 no
C8 . C9 . C10 . 120.000(5) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.0 no
C9 . C10 . C11 . 120.000(3) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 120.0 no
C10 . C11 . C12 . 120.000(8) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 120.0 no
C7 . C12 . C11 . 120.000(3) yes
C7 . C12 . H121 . 120.0 no
C11 . C12 . H121 . 120.0 no
C50 . H502 . Pd1 . 82.5 no
C52 . H521 . Pd1 . 81.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . Cl1 . 2.387(2) yes
Pd1 . P1 . 2.336(2) yes
Pd1 . C50 . 2.202(9) yes
Pd1 . C51 . 2.143(11) yes
Pd1 . C52 . 2.129(9) yes
Pd1 . H502 . 2.095 no
Pd1 . H521 . 2.030 no
Mn1 . C1 . 2.218(7) yes
Mn1 . C2 . 2.192(7) yes
Mn1 . C3 . 2.154(7) yes
Mn1 . C4 . 2.130(7) yes
Mn1 . C5 . 2.236(8) yes
Mn1 . C41 . 1.818(10) yes
Mn1 . C42 . 1.820(9) yes
Mn1 . C43 . 1.817(8) yes
P1 . C3 . 1.835(7) yes
P1 . C21 . 1.893(10) yes
P1 . C31 . 1.835(8) yes
C1 . C2 . 1.408(10) yes
C1 . C6 . 1.512(11) yes
C1 . H11 . 1.013 no
C2 . C3 . 1.452(10) yes
C2 . O1 . 1.367(9) yes
C3 . C4 . 1.443(10) yes
C4 . C5 . 1.388(11) yes
C4 . H41 . 1.011 no
C5 . C6 . 1.513(10) yes
C5 . H51 . 1.021 no
C6 . C7 . 1.532(7) yes
C6 . H61 . 1.009 no
C13 . O1 . 1.447(9) yes
C13 . H131 . 1.013 no
C13 . H132 . 0.999 no
C13 . H133 . 0.998 no
C21 . C22 . 1.384(12) yes
C21 . C26 . 1.331(13) yes
C22 . C23 . 1.369(13) yes
C22 . H221 . 1.015 no
C23 . C24 . 1.405(16) yes
C23 . H231 . 1.005 no
C24 . C25 . 1.378(17) yes
C24 . H241 . 1.011 no
C25 . C26 . 1.382(13) yes
C25 . H251 . 1.012 no
C26 . H261 . 1.022 no
C31 . C32 . 1.393(12) yes
C31 . C36 . 1.388(11) yes
C32 . C33 . 1.411(12) yes
C32 . H321 . 1.008 no
C33 . C34 . 1.396(15) yes
C33 . H331 . 1.011 no
C34 . C35 . 1.359(15) yes
C34 . H341 . 1.011 no
C35 . C36 . 1.402(11) yes
C35 . H351 . 1.010 no
C36 . H361 . 1.020 no
C41 . O41 . 1.141(11) yes
C42 . O42 . 1.143(10) yes
C43 . O43 . 1.130(10) yes
C50 . C51 . 1.367(15) yes
C50 . H501 . 1.006 no
C50 . H502 . 1.005 no
C51 . C52 . 1.383(15) yes
C51 . H511 . 1.022 no
C52 . H521 . 1.015 no
C52 . H522 . 0.998 no
C7 . C8 . 1.39001(10) yes
C7 . C12 . 1.39001(13) yes
C8 . C9 . 1.39000(12) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.39001(13) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.39001(10) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.39000(12) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
