#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032170.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_7032170
loop_
_publ_author_name
'Edwards, Peter G.'
'Kariuki, Benson M.'
'Newman, Paul D.'
'Tallis, Huw A.'
'Williams, Craig'
_publ_section_title
;
 Aspects of the coordination chemistry of
 rac-trans-1,2-diphosphinocyclohexane and the preparation of reinforced
 9aneP3 and 9anePN2 macrocycles.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15532
_journal_page_last               15545
_journal_paper_doi               10.1039/c4dt02239d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H34 F I Mn O4 P3'
_chemical_formula_weight         776.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.514(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.176(5)
_cell_length_b                   10.9232(15)
_cell_length_c                   20.217(2)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.029
_cell_measurement_theta_min      1.09
_cell_volume                     7123.0(16)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9674
_diffrn_reflns_point_group_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.029
_diffrn_reflns_theta_min         1.098
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs/Denzo
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       needle
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     567
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+213.1648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2895
_reflns_number_total             3944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02239d1.cif
_cod_data_source_block           shelx_cmpd7
_cod_depositor_comments
'Adding full bibliography for 7032169--7032173.cif.'
_cod_original_cell_volume        7122.9(16)
_cod_database_code               7032170
#BEGIN Tags that were not found in dictionaries:
_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   0.602
_shelx_estimated_absorpt_t_max   0.872
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 0.4162(4) -0.1314(14) 0.3264(7) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.4090(4) -0.1960(14) 0.3800(8) 0.046(4) Uani 1 1 d . . . . .
C3 C 0.4354(5) -0.2920(16) 0.4152(8) 0.059(5) Uani 1 1 d . . . . .
H3 H 0.4309 -0.3357 0.4521 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4679(5) -0.3244(17) 0.3973(9) 0.063(5) Uani 1 1 d . . . . .
H4 H 0.4853 -0.3914 0.4205 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4750(5) -0.2570(19) 0.3441(9) 0.067(5) Uani 1 1 d . . . . .
H5 H 0.4982 -0.2765 0.3331 0.080 Uiso 1 1 calc R U . . .
C6 C 0.4495(5) -0.1650(15) 0.3085(8) 0.055(4) Uani 1 1 d . . . . .
H6 H 0.4540 -0.1227 0.2712 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4051(8) -0.057(2) 0.4856(7) 0.045(4) Uani 0.5 1 d D U P . .
H7 H 0.4317 -0.0425 0.4800 0.054 Uiso 0.5 1 calc R U P . .
C8 C 0.4141(9) -0.1305(17) 0.5552(11) 0.046(4) Uani 0.5 1 d D U P . .
H8A H 0.4251 -0.2124 0.5513 0.056 Uiso 0.5 1 calc R U P . .
H8B H 0.3883 -0.1414 0.5632 0.056 Uiso 0.5 1 calc R U P . .
C9 C 0.4464(7) -0.059(2) 0.6187(8) 0.046(4) Uani 0.5 1 d D U P . .
H9A H 0.4540 -0.1065 0.6639 0.055 Uiso 0.5 1 calc R U P . .
H9B H 0.4717 -0.0453 0.6097 0.055 Uiso 0.5 1 calc R U P . .
C10 C 0.4271(8) 0.064(2) 0.6254(7) 0.047(4) Uani 0.5 1 d D U P . .
H10A H 0.4011 0.0504 0.6324 0.056 Uiso 0.5 1 calc R U P . .
H10B H 0.4465 0.1101 0.6676 0.056 Uiso 0.5 1 calc R U P . .
C11 C 0.4180(9) 0.1383(17) 0.5560(11) 0.047(4) Uani 0.5 1 d D U P . .
H11A H 0.4066 0.2197 0.5600 0.056 Uiso 0.5 1 calc R U P . .
H11B H 0.4438 0.1507 0.5485 0.056 Uiso 0.5 1 calc R U P . .
C12 C 0.3863(7) 0.067(2) 0.4920(8) 0.045(4) Uani 0.5 1 d D U P . .
H12 H 0.3616 0.0511 0.5032 0.054 Uiso 0.5 1 calc R U P . .
C13 C 0.3438(5) -0.2735(15) 0.4212(9) 0.057(4) Uani 1 1 d . U . . .
H13A H 0.3308 -0.3212 0.3768 0.085 Uiso 1 1 calc R U . . .
H13B H 0.3226 -0.2484 0.4386 0.085 Uiso 1 1 calc R U . . .
H13C H 0.3647 -0.3237 0.4581 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3726(7) 0.0000 0.1911(9) 0.053(6) Uani 1 2 d DS TU P . .
C15 C 0.3674(6) -0.1114(12) 0.1551(8) 0.082(6) Uani 1 1 d D U . . .
H15 H 0.3708 -0.1862 0.1808 0.098 Uiso 0.5 1 calc R U P . .
C16 C 0.3569(7) -0.1118(12) 0.0805(8) 0.120(8) Uani 1 1 d D U . . .
H16 H 0.3527 -0.1865 0.0545 0.144 Uiso 1 1 calc R U . . .
C17 C 0.3529(10) 0.0000 0.0459(11) 0.118(12) Uani 1 2 d DS TU P . .
H17 H 0.3470 0.0000 -0.0042 0.141 Uiso 1 2 calc R U P . .
C18 C 0.2923(8) 0.0000 0.3600(14) 0.070(7) Uani 1 2 d S TU P . .
C19 C 0.3049(4) -0.1238(15) 0.2590(7) 0.043(4) Uani 1 1 d . U . . .
C20 C 0.4089(4) 0.6971(15) 0.8794(7) 0.047(4) Uani 1 1 d . U . . .
C21 C 0.3923(4) 0.6319(13) 0.9211(7) 0.039(4) Uani 1 1 d . U . . .
C22 C 0.4023(4) 0.6630(15) 0.9934(8) 0.051(4) Uani 1 1 d . U . . .
H22 H 0.3917 0.6176 1.0223 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4288(5) 0.7651(15) 1.0217(9) 0.055(4) Uani 1 1 d . U . . .
H23 H 0.4354 0.7908 1.0699 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4447(5) 0.8251(17) 0.9812(9) 0.065(5) Uani 1 1 d . U . . .
H24 H 0.4636 0.8899 1.0024 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4346(5) 0.7970(16) 0.9102(8) 0.057(4) Uani 1 1 d . U . . .
H25 H 0.4451 0.8452 0.8822 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4482(5) 0.558(2) 0.8184(16) 0.042(5) Uani 0.5 1 d D U P . .
H26 H 0.4581 0.5411 0.8712 0.050 Uiso 0.5 1 calc R U P . .
C27 C 0.4826(7) 0.6303(19) 0.8063(18) 0.043(5) Uani 0.5 1 d D U P . .
H27A H 0.4869 0.7105 0.8310 0.051 Uiso 0.5 1 calc R U P . .
H27B H 0.4747 0.6447 0.7541 0.051 Uiso 0.5 1 calc R U P . .
C28 C 0.5228(4) 0.554(2) 0.8374(14) 0.042(5) Uani 0.5 1 d D U P . .
H28A H 0.5460 0.5993 0.8326 0.051 Uiso 0.5 1 calc R U P . .
H28B H 0.5303 0.5369 0.8892 0.051 Uiso 0.5 1 calc R U P . .
C29 C 0.5153(6) 0.433(2) 0.7951(15) 0.044(5) Uani 0.5 1 d D U P . .
H29A H 0.5066 0.4500 0.7430 0.053 Uiso 0.5 1 calc R U P . .
H29B H 0.5413 0.3844 0.8117 0.053 Uiso 0.5 1 calc R U P . .
C30 C 0.4813(6) 0.3605(16) 0.8076(18) 0.044(5) Uani 0.5 1 d D U P . .
H30A H 0.4770 0.2808 0.7823 0.053 Uiso 0.5 1 calc R U P . .
H30B H 0.4899 0.3446 0.8597 0.053 Uiso 0.5 1 calc R U P . .
C31 C 0.4409(5) 0.435(2) 0.7788(14) 0.042(5) Uani 0.5 1 d D U P . .
H31 H 0.4332 0.4507 0.7263 0.050 Uiso 0.5 1 calc R U P . .
C32 C 0.3931(6) 0.7704(16) 0.7339(9) 0.071(5) Uani 1 1 d . U . . .
H32A H 0.3658 0.8086 0.7210 0.106 Uiso 1 1 calc R U . . .
H32B H 0.3964 0.7453 0.6899 0.106 Uiso 1 1 calc R U . . .
H32C H 0.4148 0.8292 0.7606 0.106 Uiso 1 1 calc R U . . .
C33 C 0.3174(6) 0.5000 0.9088(12) 0.056(6) Uani 1 2 d DS TU P . .
C34 C 0.2999(4) 0.6110(11) 0.9153(9) 0.064(5) Uani 1 1 d D U . . .
H34 H 0.3106 0.6856 0.9056 0.077 Uiso 0.5 1 calc R U P . .
C35 C 0.2665(5) 0.6119(12) 0.9364(11) 0.107(7) Uani 1 1 d D U . . .
H35 H 0.2559 0.6866 0.9463 0.128 Uiso 1 1 calc R U . . .
C36 C 0.2493(7) 0.5000 0.9424(15) 0.091(9) Uani 1 2 d DS TU P . .
H36 H 0.2247 0.5000 0.9510 0.110 Uiso 1 2 calc R U P . .
C37 C 0.3360(8) 0.5000 0.6648(15) 0.069(7) Uani 1 2 d S TU P . .
C38 C 0.3071(4) 0.3769(14) 0.7419(7) 0.039(4) Uani 1 1 d . U . . .
O1 O 0.2695(5) 0.0000 0.3883(9) 0.073(5) Uani 1 2 d S TU P . .
O2 O 0.2905(3) -0.2072(11) 0.2208(6) 0.067(3) Uani 1 1 d . U . . .
O3 O 0.3280(6) 0.5000 0.6046(10) 0.093(6) Uani 1 2 d S TU P . .
O4 O 0.2843(3) 0.2968(11) 0.7335(6) 0.065(3) Uani 1 1 d . U . . .
F1 F 0.3641(7) -0.2183(16) 0.1850(12) 0.106(7) Uani 0.5 1 d D U P . .
F2 F 0.3110(6) 0.7211(14) 0.9005(11) 0.088(6) Uani 0.5 1 d D U P . .
P1 P 0.38347(16) 0.0000 0.2874(3) 0.0417(15) Uani 1 2 d S T P . .
P2 P 0.36813(12) -0.1392(4) 0.4033(2) 0.0444(11) Uani 1 1 d . . . . .
P3 P 0.39706(12) 0.6386(4) 0.7892(2) 0.0455(11) Uani 1 1 d . . . . .
P4 P 0.35975(16) 0.5000 0.8780(3) 0.0398(14) Uani 1 2 d S T P . .
Mn1 Mn 0.32949(9) 0.0000 0.32049(16) 0.0422(9) Uani 1 2 d S T P . .
Mn2 Mn 0.34441(9) 0.5000 0.75899(15) 0.0409(9) Uani 1 2 d S T P . .
I1 I 0.50392(4) 0.0000 0.82999(7) 0.0452(5) Uani 1 2 d S T P . .
I2 I 0.42646(4) 0.5000 0.57634(7) 0.0491(5) Uani 1 2 d S T P . .
C39 C 0.3125(10) 0.5000 0.1403(18) 0.17(2) Uani 1 2 d S T P . .
H39A H 0.2990 0.5000 0.0875 0.256 Uiso 1 2 calc R U P . .
H39B H 0.3042 0.5733 0.1592 0.256 Uiso 0.5 1 calc R U P . .
H39C H 0.3042 0.4267 0.1592 0.256 Uiso 0.5 1 calc R U P . .
C40 C 0.3590(8) 0.5000 0.1634(15) 0.065(7) Uani 1 2 d S T P . .
C41 C 0.3837(9) 0.5000 0.2393(15) 0.102(10) Uani 1 2 d S T P . .
H41A H 0.4131 0.5000 0.2477 0.153 Uiso 1 2 calc R U P . .
H41B H 0.3775 0.4267 0.2612 0.153 Uiso 0.5 1 calc R U P . .
H41C H 0.3775 0.5733 0.2612 0.153 Uiso 0.5 1 calc R U P . .
O5 O 0.3725(7) 0.5000 0.1189(12) 0.148(12) Uani 1 2 d S T P . .
C42 C 0.3428(18) 0.0000 0.853(4) 0.056(11) Uani 0.25 2 d DS TU P A 1
H42A H 0.3699 0.0000 0.8502 0.084 Uiso 0.25 2 calc R U P A 1
H42B H 0.3402 -0.0733 0.8790 0.084 Uiso 0.125 1 calc R U P A 1
H42C H 0.3402 0.0733 0.8790 0.084 Uiso 0.125 1 calc R U P A 1
C43 C 0.3085(17) 0.0000 0.777(3) 0.054(9) Uani 0.25 2 d DS TU P A 1
C44 C 0.2646(15) 0.0000 0.775(4) 0.038(11) Uani 0.25 2 d DS TU P A 1
H44A H 0.2443 0.0000 0.7250 0.057 Uiso 0.25 2 calc R U P A 1
H44B H 0.2606 0.0733 0.7998 0.057 Uiso 0.125 1 calc R U P A 1
H44C H 0.2606 -0.0733 0.7998 0.057 Uiso 0.125 1 calc R U P A 1
O6 O 0.3138(18) 0.0000 0.721(3) 0.057(10) Uani 0.25 2 d DS TU P A 1
C42A C 0.2911(16) 0.1142(5) 0.867(3) 0.070(13) Uani 0.25 1 d D U P B 2
H42D H 0.2942 0.1773 0.8352 0.105 Uiso 0.25 1 calc R U P B 2
H42E H 0.3069 0.1379 0.9175 0.105 Uiso 0.25 1 calc R U P B 2
H42F H 0.2618 0.1053 0.8583 0.105 Uiso 0.25 1 calc R U P B 2
C43A C 0.3066(14) 0.0000 0.853(2) 0.057(9) Uani 0.25 2 d DS TU P B 2
O6A O 0.3350(16) 0.0000 0.832(3) 0.057(10) Uani 0.25 2 d DS TU P B 2
C45 C 0.2764(18) 0.1168(10) 0.550(3) 0.067(10) Uani 0.25 1 d D U P C 1
H45A H 0.2989 0.1771 0.5649 0.101 Uiso 0.25 1 calc R U P C 1
H45B H 0.2539 0.1463 0.5627 0.101 Uiso 0.25 1 calc R U P C 1
H45C H 0.2658 0.1051 0.4975 0.101 Uiso 0.25 1 calc R U P C 1
C46 C 0.2920(15) 0.0000 0.586(3) 0.069(9) Uani 0.25 2 d DS TU P C 1
O7 O 0.3186(18) 0.0000 0.648(3) 0.072(9) Uani 0.25 2 d DS TU P C 1
C45A C 0.2607(17) 0.1164(10) 0.565(4) 0.066(11) Uani 0.25 1 d D U P D 2
H45D H 0.2800 0.1855 0.5783 0.100 Uiso 0.25 1 calc R U P D 2
H45E H 0.2475 0.1108 0.5998 0.100 Uiso 0.25 1 calc R U P D 2
H45F H 0.2394 0.1289 0.5167 0.100 Uiso 0.25 1 calc R U P D 2
C46A C 0.284(2) 0.0000 0.567(5) 0.069(9) Uani 0.25 2 d DS TU P D 2
O7A O 0.3178(16) 0.0000 0.563(4) 0.077(10) Uani 0.25 2 d DS TU P D 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C2 C1 C6 119.7(14) . .
C2 C1 P1 117.1(12) . .
C6 C1 P1 123.1(12) . .
C3 C2 C1 119.0(14) . .
C3 C2 P2 124.5(13) . .
C1 C2 P2 116.2(11) . .
C4 C3 C2 120.9(17) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.2(16) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 120.9(16) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C1 120.3(16) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C12 C7 C8 108.8(9) . .
C12 C7 P2 109.2(14) . .
C8 C7 P2 112.1(15) . .
C12 C7 H7 108.9 . .
C8 C7 H7 108.9 . .
P2 C7 H7 108.9 . .
C7 C8 C9 108.2(9) . .
C7 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C10 C9 C8 108.2(9) . .
C10 C9 H9A 110.1 . .
C8 C9 H9A 110.1 . .
C10 C9 H9B 110.1 . .
C8 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
C11 C10 C9 108.6(9) . .
C11 C10 H10A 110.0 . .
C9 C10 H10A 110.0 . .
C11 C10 H10B 110.0 . .
C9 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
C12 C11 C10 108.7(9) . .
C12 C11 H11A 110.0 . .
C10 C11 H11A 110.0 . .
C12 C11 H11B 110.0 . .
C10 C11 H11B 110.0 . .
H11A C11 H11B 108.3 . .
C11 C12 C7 109.0(9) . .
C11 C12 P2 117.6(15) . 6
C7 C12 P2 106.9(13) . 6
C11 C12 H12 107.7 . .
C7 C12 H12 107.7 . .
P2 C12 H12 107.7 6 .
P2 C13 H13A 109.5 . .
P2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
P2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C15 122.0(15) 6 .
C15 C14 P1 118.9(7) 6 .
C15 C14 P1 118.9(7) . .
C14 C15 C16 119.2(10) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 118.0(11) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C16 C17 C16 123.5(16) . 6
C16 C17 H17 118.2 . .
C16 C17 H17 118.2 6 .
O1 C18 Mn1 177(2) . .
O2 C19 Mn1 177.0(13) . .
C25 C20 C21 118.8(13) . .
C25 C20 P3 124.9(12) . .
C21 C20 P3 116.2(11) . .
C20 C21 C22 121.0(13) . .
C20 C21 P4 116.6(10) . .
C22 C21 P4 122.3(11) . .
C21 C22 C23 117.5(14) . .
C21 C22 H22 121.3 . .
C23 C22 H22 121.3 . .
C24 C23 C22 120.5(15) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 122.6(17) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C24 C25 C20 119.6(16) . .
C24 C25 H25 120.2 . .
C20 C25 H25 120.2 . .
C31 C26 C27 110.1(16) . .
C31 C26 P3 107.9(13) . .
C27 C26 P3 115.3(15) . .
C31 C26 H26 107.7 . .
C27 C26 H26 107.7 . .
P3 C26 H26 107.7 . .
C26 C27 C28 108.0(9) . .
C26 C27 H27A 110.1 . .
C28 C27 H27A 110.1 . .
C26 C27 H27B 110.1 . .
C28 C27 H27B 110.1 . .
H27A C27 H27B 108.4 . .
C29 C28 C27 108.2(9) . .
C29 C28 H28A 110.1 . .
C27 C28 H28A 110.1 . .
C29 C28 H28B 110.1 . .
C27 C28 H28B 110.1 . .
H28A C28 H28B 108.4 . .
C30 C29 C28 108.8(10) . .
C30 C29 H29A 109.9 . .
C28 C29 H29A 109.9 . .
C30 C29 H29B 109.9 . .
C28 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
C31 C30 C29 109.3(9) . .
C31 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
C31 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
C30 C31 C26 109.2(9) . .
C30 C31 P3 115.1(16) . 6_565
C26 C31 P3 107.4(14) . 6_565
C30 C31 H31 108.3 . .
C26 C31 H31 108.3 . .
P3 C31 H31 108.3 6_565 .
P3 C32 H32A 109.5 . .
P3 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
P3 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C34 121.6(14) . 6_565
C34 C33 P4 118.9(7) . .
C34 C33 P4 118.9(7) 6_565 .
C33 C34 C35 119.5(10) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C36 C35 C34 117.8(10) . .
C36 C35 H35 121.1 . .
C34 C35 H35 121.1 . .
C35 C36 C35 123.2(15) 6_565 .
C35 C36 H36 118.4 6_565 .
C35 C36 H36 118.4 . .
O3 C37 Mn2 175(2) . .
O4 C38 Mn2 177.4(13) . .
C1 P1 C1 104.7(9) 6 .
C1 P1 C14 106.8(6) 6 .
C1 P1 C14 106.8(6) . .
C1 P1 Mn1 109.6(5) 6 .
C1 P1 Mn1 109.6(5) . .
C14 P1 Mn1 118.3(7) . .
C2 P2 C13 105.4(7) . .
C2 P2 C12 113.8(10) . 6
C13 P2 C12 99.3(9) . 6
C2 P2 C7 93.1(9) . .
C13 P2 C7 115.3(9) . .
C12 P2 C7 22.7(8) 6 .
C2 P2 Mn1 110.2(5) . .
C13 P2 Mn1 120.0(5) . .
C12 P2 Mn1 108.1(8) 6 .
C7 P2 Mn1 109.4(7) . .
C32 P3 C20 105.8(8) . .
C32 P3 C31 98.0(10) . 6_565
C20 P3 C31 113.9(10) . 6_565
C32 P3 C26 113.5(10) . .
C20 P3 C26 92.4(10) . .
C31 P3 C26 23.0(8) 6_565 .
C32 P3 Mn2 120.9(6) . .
C20 P3 Mn2 109.8(5) . .
C31 P3 Mn2 108.2(8) 6_565 .
C26 P3 Mn2 110.5(7) . .
C33 P4 C21 106.2(6) . 6_565
C33 P4 C21 106.2(6) . .
C21 P4 C21 103.8(9) 6_565 .
C33 P4 Mn2 119.0(7) . .
C21 P4 Mn2 110.3(5) 6_565 .
C21 P4 Mn2 110.3(5) . .
C18 Mn1 C19 94.2(7) . .
C18 Mn1 C19 94.2(7) . 6
C19 Mn1 C19 96.9(9) . 6
C18 Mn1 P1 171.6(8) . .
C19 Mn1 P1 91.4(5) . .
C19 Mn1 P1 91.4(5) 6 .
C18 Mn1 P2 90.0(6) . 6
C19 Mn1 P2 172.2(5) . 6
C19 Mn1 P2 89.3(5) 6 6
P1 Mn1 P2 83.78(16) . 6
C18 Mn1 P2 90.0(6) . .
C19 Mn1 P2 89.3(5) . .
C19 Mn1 P2 172.2(5) 6 .
P1 Mn1 P2 83.78(16) . .
P2 Mn1 P2 84.1(2) 6 .
C37 Mn2 C38 89.9(7) . .
C37 Mn2 C38 89.9(7) . 6_565
C38 Mn2 C38 95.8(9) . 6_565
C37 Mn2 P4 175.9(8) . .
C38 Mn2 P4 92.9(4) . .
C38 Mn2 P4 92.9(4) 6_565 .
C37 Mn2 P3 93.2(6) . 6_565
C38 Mn2 P3 90.4(4) . 6_565
C38 Mn2 P3 173.1(5) 6_565 6_565
P4 Mn2 P3 83.71(16) . 6_565
C37 Mn2 P3 93.2(6) . .
C38 Mn2 P3 173.1(5) . .
C38 Mn2 P3 90.4(4) 6_565 .
P4 Mn2 P3 83.71(16) . .
P3 Mn2 P3 83.3(2) 6_565 .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O5 C40 C41 124(3) . .
O5 C40 C39 119(3) . .
C41 C40 C39 117(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O6 C43 C42 126(5) . .
O6 C43 C44 120(5) . .
C42 C43 C44 114(2) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43A C42A H42D 109.5 . .
C43A C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C43A C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
O6A C43A C42A 119.4(9) . 6
O6A C43A C42A 119.4(9) . .
C42A C43A C42A 121.1(17) 6 .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O7 C46 C45 119.5(15) . 6
O7 C46 C45 119.5(15) . .
C45 C46 C45 121(3) 6 .
C46A C45A H45D 109.5 . .
C46A C45A H45E 109.5 . .
H45D C45A H45E 109.5 . .
C46A C45A H45F 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
O7A C46A C45A 122.0(12) . 6
O7A C46A C45A 122.0(12) . .
C45A C46A C45A 116(2) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.40(2) .
C1 C6 1.40(2) .
C1 P1 1.812(15) .
C2 C3 1.39(2) .
C2 P2 1.794(15) .
C3 C4 1.38(2) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.35(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.538(10) .
C7 C8 1.540(10) .
C7 P2 1.881(17) .
C7 H7 1.0000 .
C8 C9 1.542(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.540(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.538(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.537(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 P2 1.823(17) 6
C12 H12 1.0000 .
C13 P2 1.806(15) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.391(9) 6
C14 C15 1.391(9) .
C14 P1 1.829(17) .
C15 C16 1.403(9) .
C15 H15 0.9500 .
C16 C17 1.387(10) .
C16 H16 0.9500 .
C17 C16 1.387(10) 6
C17 H17 0.9500 .
C18 O1 1.16(3) .
C18 Mn1 1.79(3) .
C19 O2 1.172(17) .
C19 Mn1 1.806(16) .
C20 C25 1.40(2) .
C20 C21 1.396(19) .
C20 P3 1.816(15) .
C21 C22 1.403(19) .
C21 P4 1.830(14) .
C22 C23 1.42(2) .
C22 H22 0.9500 .
C23 C24 1.33(2) .
C23 H23 0.9500 .
C24 C25 1.37(2) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.539(10) .
C26 C27 1.542(10) .
C26 P3 1.874(16) .
C26 H26 1.0000 .
C27 C28 1.544(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.537(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.536(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.534(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 P3 1.823(19) 6_565
C31 H31 1.0000 .
C32 P3 1.794(17) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.388(9) .
C33 C34 1.388(9) 6_565
C33 P4 1.830(17) .
C34 C35 1.402(9) .
C34 H34 0.9500 .
C35 C36 1.390(10) .
C35 H35 0.9500 .
C36 C35 1.390(10) 6_565
C36 H36 0.9500 .
C37 O3 1.13(3) .
C37 Mn2 1.81(3) .
C38 O4 1.155(16) .
C38 Mn2 1.812(16) .
P1 C1 1.812(15) 6
P1 Mn1 2.251(6) .
P2 C12 1.823(17) 6
P2 Mn1 2.269(4) .
P3 C31 1.823(19) 6_565
P3 Mn2 2.279(4) .
P4 C21 1.830(14) 6_565
P4 Mn2 2.246(6) .
Mn1 C19 1.806(16) 6
Mn1 P2 2.269(4) 6
Mn2 C38 1.812(16) 6_565
Mn2 P3 2.279(4) 6_565
C39 C40 1.51(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 O5 1.17(3) .
C40 C41 1.43(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.53(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 O6 1.22(2) .
C43 C44 1.53(2) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C42A C43A 1.432(11) .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A O6A 1.233(11) .
C43A C42A 1.432(11) 6
C45 C46 1.47(2) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O7 1.22(2) .
C46 C45 1.47(2) 6
C45A C46A 1.502(14) .
C45A H45D 0.9800 .
C45A H45E 0.9800 .
C45A H45F 0.9800 .
C46A O7A 1.23(2) .
C46A C45A 1.502(14) 6
