#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116184.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_7116184
loop_
_publ_author_name
'Pierri, Agustin E.'
'Huang, Po-Ju'
'Garcia, John V.'
'Stanfill, James G.'
'Chui, Megan'
'Wu, Guang'
'Zheng, Nanfeng'
'Ford, Peter C.'
_publ_section_title
;
 A photoCORM nanocarrier for CO release using NIR light.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2072
_journal_page_last               2075
_journal_paper_doi               10.1039/c4cc06766e
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'2(C48 H38 Mn N2 O2 P2), C14 H6 N, 2(C F3 O3 S)'
_chemical_formula_sum            'C111 H110 F6 Mn2 N5 O10 P4 S2'
_chemical_formula_weight         2085.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-12-08 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.155(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.451(2)
_cell_length_b                   27.816(4)
_cell_length_c                   14.753(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4931.8(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36069
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             2174
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0555
_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)+(0.0300P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9192
_reflns_number_total             12413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc06766e2.cif
_cod_data_source_block           B11202014_1_0m
_cod_depositor_comments          'Adding full bibliography for 7116184.cif.'
_cod_original_cell_volume        4932.0(13)
_cod_database_code               7116184
#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   0.898
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5894(2) 0.25441(9) 0.14612(17) 0.0132(5) Uani 1 1 d . . .
C2 C 0.5728(2) 0.25342(9) 0.31731(17) 0.0125(5) Uani 1 1 d . . .
C3 C 0.5848(2) 0.35171(10) 0.05375(17) 0.0140(5) Uani 1 1 d . . .
H3 H 0.5913 0.3207 0.0287 0.017 Uiso 1 1 calc R U .
C4 C 0.5826(2) 0.39120(10) -0.00326(19) 0.0181(5) Uani 1 1 d . . .
H4 H 0.5874 0.3873 -0.0661 0.022 Uiso 1 1 calc R U .
C5 C 0.5731(2) 0.43659(10) 0.0326(2) 0.0207(6) Uani 1 1 d . . .
H5 H 0.5710 0.4643 -0.0055 0.025 Uiso 1 1 calc R U .
C6 C 0.5668(2) 0.44113(10) 0.12469(19) 0.0186(6) Uani 1 1 d . . .
H6 H 0.5612 0.4720 0.1508 0.022 Uiso 1 1 calc R U .
C7 C 0.5689(2) 0.39974(9) 0.17824(18) 0.0138(5) Uani 1 1 d . . .
C8 C 0.5638(2) 0.39982(9) 0.27699(18) 0.0154(5) Uani 1 1 d . . .
C9 C 0.5585(3) 0.44135(10) 0.3274(2) 0.0271(7) Uani 1 1 d . . .
H9 H 0.5557 0.4719 0.2982 0.033 Uiso 1 1 calc R U .
C10 C 0.5572(3) 0.43794(12) 0.4207(2) 0.0370(9) Uani 1 1 d . . .
H10 H 0.5533 0.4661 0.4562 0.044 Uiso 1 1 calc R U .
C11 C 0.5617(3) 0.39293(11) 0.4613(2) 0.0264(7) Uani 1 1 d . . .
H11 H 0.5620 0.3896 0.5255 0.032 Uiso 1 1 calc R U .
C12 C 0.5656(2) 0.35277(10) 0.40691(18) 0.0163(5) Uani 1 1 d . . .
H12 H 0.5678 0.3219 0.4351 0.020 Uiso 1 1 calc R U .
C13 C 0.2976(2) 0.32092(9) 0.24471(17) 0.0135(5) Uani 1 1 d . . .
C14 C 0.3259(2) 0.30790(9) 0.33947(18) 0.0150(5) Uani 1 1 d . . .
H14 H 0.3902 0.2888 0.3639 0.018 Uiso 1 1 calc R U .
C15 C 0.2616(2) 0.32246(10) 0.39839(19) 0.0179(5) Uani 1 1 d . . .
H15 H 0.2823 0.3135 0.4628 0.021 Uiso 1 1 calc R U .
C16 C 0.1673(2) 0.35005(10) 0.3632(2) 0.0201(6) Uani 1 1 d . . .
H16 H 0.1234 0.3603 0.4034 0.024 Uiso 1 1 calc R U .
C17 C 0.1371(2) 0.36267(10) 0.2688(2) 0.0200(6) Uani 1 1 d . . .
H17 H 0.0719 0.3813 0.2443 0.024 Uiso 1 1 calc R U .
C18 C 0.2018(2) 0.34821(10) 0.20989(19) 0.0184(5) Uani 1 1 d . . .
H18 H 0.1806 0.3570 0.1454 0.022 Uiso 1 1 calc R U .
C19 C 0.3161(2) 0.23670(9) 0.14674(17) 0.0141(5) Uani 1 1 d . . .
C20 C 0.3730(2) 0.19332(10) 0.16525(18) 0.0163(5) Uani 1 1 d . . .
H20 H 0.4516 0.1934 0.1890 0.020 Uiso 1 1 calc R U .
C21 C 0.3158(3) 0.14975(10) 0.14932(19) 0.0213(6) Uani 1 1 d . . .
H21 H 0.3556 0.1203 0.1620 0.026 Uiso 1 1 calc R U .
C22 C 0.2007(2) 0.14928(11) 0.11495(19) 0.0218(6) Uani 1 1 d . . .
H22 H 0.1617 0.1196 0.1050 0.026 Uiso 1 1 calc R U .
C23 C 0.1431(2) 0.19236(11) 0.0952(2) 0.0230(6) Uani 1 1 d . . .
H23 H 0.0646 0.1921 0.0709 0.028 Uiso 1 1 calc R U .
C24 C 0.1998(2) 0.23565(10) 0.11076(19) 0.0186(6) Uani 1 1 d . . .
H24 H 0.1597 0.2650 0.0970 0.022 Uiso 1 1 calc R U .
C25 C 0.3385(2) 0.32704(9) 0.05974(17) 0.0137(5) Uani 1 1 d . . .
C26 C 0.3209(2) 0.37675(10) 0.05411(19) 0.0179(5) Uani 1 1 d . . .
H26 H 0.3240 0.3947 0.1095 0.021 Uiso 1 1 calc R U .
C27 C 0.2988(2) 0.39998(11) -0.0323(2) 0.0222(6) Uani 1 1 d . . .
H27 H 0.2849 0.4336 -0.0359 0.027 Uiso 1 1 calc R U .
C28 C 0.2970(2) 0.37419(11) -0.1132(2) 0.0246(6) Uani 1 1 d . . .
H28 H 0.2827 0.3902 -0.1720 0.029 Uiso 1 1 calc R U .
C29 C 0.3160(2) 0.32504(11) -0.10817(19) 0.0215(6) Uani 1 1 d . . .
H29 H 0.3148 0.3073 -0.1635 0.026 Uiso 1 1 calc R U .
C30 C 0.3369(2) 0.30172(10) -0.02190(18) 0.0167(5) Uani 1 1 d . . .
H30 H 0.3502 0.2681 -0.0187 0.020 Uiso 1 1 calc R U .
C31 C 0.8244(2) 0.33291(9) 0.39643(17) 0.0131(5) Uani 1 1 d . . .
C32 C 0.8010(2) 0.31067(10) 0.47435(18) 0.0171(5) Uani 1 1 d . . .
H32 H 0.7647 0.2803 0.4671 0.020 Uiso 1 1 calc R U .
C33 C 0.8301(2) 0.33246(11) 0.56200(19) 0.0197(6) Uani 1 1 d . . .
H33 H 0.8136 0.3170 0.6142 0.024 Uiso 1 1 calc R U .
C34 C 0.8834(2) 0.37666(11) 0.57354(19) 0.0212(6) Uani 1 1 d . . .
H34 H 0.9013 0.3920 0.6331 0.025 Uiso 1 1 calc R U .
C35 C 0.9103(3) 0.39834(10) 0.4981(2) 0.0229(6) Uani 1 1 d . . .
H35 H 0.9487 0.4282 0.5064 0.027 Uiso 1 1 calc R U .
C36 C 0.8815(2) 0.37656(10) 0.41022(19) 0.0180(5) Uani 1 1 d . . .
H36 H 0.9010 0.3916 0.3589 0.022 Uiso 1 1 calc R U .
C37 C 0.8491(2) 0.24576(9) 0.30766(17) 0.0127(5) Uani 1 1 d . . .
C38 C 0.8009(2) 0.20023(9) 0.29527(17) 0.0149(5) Uani 1 1 d . . .
H38 H 0.7223 0.1970 0.2755 0.018 Uiso 1 1 calc R U .
C39 C 0.8680(2) 0.15930(10) 0.31185(18) 0.0184(6) Uani 1 1 d . . .
H39 H 0.8347 0.1283 0.3032 0.022 Uiso 1 1 calc R U .
C40 C 0.9824(2) 0.16354(11) 0.3407(2) 0.0225(6) Uani 1 1 d . . .
H40 H 1.0276 0.1356 0.3509 0.027 Uiso 1 1 calc R U .
C41 C 1.0312(2) 0.20879(11) 0.3550(2) 0.0238(6) Uani 1 1 d . . .
H41 H 1.1099 0.2118 0.3754 0.029 Uiso 1 1 calc R U .
C42 C 0.9650(2) 0.24960(10) 0.3393(2) 0.0195(6) Uani 1 1 d . . .
H42 H 0.9986 0.2805 0.3501 0.023 Uiso 1 1 calc R U .
C43 C 0.8319(2) 0.33082(10) 0.19773(17) 0.0142(5) Uani 1 1 d . . .
C44 C 0.8727(2) 0.30220(10) 0.13617(18) 0.0169(5) Uani 1 1 d . . .
H44 H 0.8771 0.2683 0.1447 0.020 Uiso 1 1 calc R U .
C45 C 0.9068(2) 0.32301(11) 0.06260(19) 0.0221(6) Uani 1 1 d . . .
H45 H 0.9335 0.3033 0.0207 0.026 Uiso 1 1 calc R U .
C46 C 0.9019(2) 0.37243(11) 0.0502(2) 0.0239(6) Uani 1 1 d . . .
H46 H 0.9264 0.3865 0.0005 0.029 Uiso 1 1 calc R U .
C47 C 0.8614(2) 0.40122(10) 0.11029(19) 0.0200(6) Uani 1 1 d . . .
H47 H 0.8581 0.4351 0.1018 0.024 Uiso 1 1 calc R U .
C48 C 0.8255(2) 0.38048(10) 0.18320(19) 0.0167(5) Uani 1 1 d . . .
H48 H 0.7964 0.4003 0.2235 0.020 Uiso 1 1 calc R U .
C49 C 0.1984(5) 0.4656(3) 0.4417(6) 0.0372(18) Uani 0.5 1 d D . P
C50 C 0.3109(5) 0.4572(2) 0.4403(5) 0.0368(16) Uani 0.5 1 d D . P
H50A H 0.3401 0.4857 0.4159 0.055 Uiso 1 1 calc R U .
H50B H 0.3140 0.4295 0.3999 0.055 Uiso 1 1 calc R U .
H50C H 0.3558 0.4505 0.5043 0.055 Uiso 1 1 calc R U .
C51 C 0.1607(13) 0.4730(6) 0.4517(7) 0.084(6) Uiso 0.5 1 d D . P
C52 C 0.2148(9) 0.4864(5) 0.5534(6) 0.099(4) Uiso 0.5 1 d D . P
C53 C 0.1389(6) 0.4730(3) 0.6081(4) 0.0412(17) Uiso 0.5 1 d D . P
C54 C 0.1843(7) 0.4862(3) 0.7102(4) 0.0359(16) Uiso 0.5 1 d D . P
C55 C 0.0914(11) 0.4711(6) 0.7508(6) 0.103(5) Uiso 0.5 1 d D . P
C56 C 0.1094(5) 0.4797(2) 0.8464(4) 0.0308(15) Uiso 0.5 1 d D . P
C57 C 0.0537(10) 0.4783(5) 0.9964(7) 0.095(4) Uiso 0.5 1 d D . P
C58 C 0.0079(9) 0.4792(4) 0.8939(7) 0.089(4) Uiso 0.5 1 d D . P
C59 C 0.1060(13) 0.4814(5) 0.8522(9) 0.39(3) Uiso 0.5 1 d D . P
C60 C 0.0552(9) 0.4728(6) 0.7543(8) 0.099(5) Uiso 0.5 1 d D . P
C61 C 0.1193(10) 0.4909(8) 0.6930(9) 0.195(10) Uiso 0.5 1 d D . P
C62 C 0.2379(6) 0.4842(2) 0.7187(5) 0.0294(14) Uiso 0.5 1 d D . P
C63 C 0.3037(3) 0.53137(12) 0.2102(3) 0.0367(8) Uani 1 1 d . . .
F1 F 0.2601(2) 0.54519(9) 0.12155(16) 0.0568(6) Uani 1 1 d . . .
F2 F 0.3212(2) 0.48383(7) 0.20976(18) 0.0546(6) Uani 1 1 d . . .
F3 F 0.2267(2) 0.53884(9) 0.2565(2) 0.0590(7) Uani 1 1 d . . .
Mn1 Mn 0.57687(3) 0.29851(2) 0.23130(3) 0.00962(9) Uani 1 1 d . . .
N1 N 0.57821(17) 0.35507(8) 0.14349(14) 0.0117(4) Uani 1 1 d . . .
N2 N 0.56642(18) 0.35534(8) 0.31568(14) 0.0130(4) Uani 1 1 d . . .
N3 N 0.1060(5) 0.4718(2) 0.4423(6) 0.0487(19) Uani 0.5 1 d D . P
O1 O 0.59840(16) 0.22675(7) 0.08969(13) 0.0194(4) Uani 1 1 d . . .
O2 O 0.57032(16) 0.22494(7) 0.37392(13) 0.0187(4) Uani 1 1 d . . .
O3 O 0.5033(2) 0.54887(8) 0.20693(16) 0.0329(5) Uani 1 1 d . . .
O4 O 0.3968(2) 0.61384(8) 0.25223(18) 0.0349(6) Uani 1 1 d . . .
O5 O 0.4626(2) 0.54669(8) 0.35841(15) 0.0355(6) Uani 1 1 d . . .
P1 P 0.38381(5) 0.29586(2) 0.17249(4) 0.01150(13) Uani 1 1 d . . .
P2 P 0.76985(5) 0.30189(2) 0.28364(4) 0.01056(13) Uani 1 1 d . . .
S1 S 0.43120(7) 0.56428(3) 0.26345(5) 0.02336(16) Uani 1 1 d . . .
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'
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'
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'
S S 0.1246 0.1234 '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'
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_3
O1 C1 Mn1 178.3(2) .
O2 C2 Mn1 178.8(2) .
N1 C3 C4 123.1(2) .
N1 C3 H3 118.5 .
C4 C3 H3 118.5 .
C3 C4 C5 118.9(2) .
C3 C4 H4 120.5 .
C5 C4 H4 120.5 .
C4 C5 C6 119.3(3) .
C4 C5 H5 120.4 .
C6 C5 H5 120.4 .
C5 C6 C7 118.9(3) .
C5 C6 H6 120.6 .
C7 C6 H6 120.6 .
N1 C7 C6 122.1(2) .
N1 C7 C8 113.8(2) .
C6 C7 C8 124.0(2) .
N2 C8 C9 122.2(2) .
N2 C8 C7 114.3(2) .
C9 C8 C7 123.6(2) .
C10 C9 C8 119.5(3) .
C10 C9 H9 120.3 .
C8 C9 H9 120.3 .
C9 C10 C11 118.9(3) .
C9 C10 H10 120.5 .
C11 C10 H10 120.5 .
C10 C11 C12 118.9(3) .
C10 C11 H11 120.6 .
C12 C11 H11 120.6 .
N2 C12 C11 123.1(3) .
N2 C12 H12 118.5 .
C11 C12 H12 118.5 .
C18 C13 C14 118.5(2) .
C18 C13 P1 124.5(2) .
C14 C13 P1 116.70(19) .
C15 C14 C13 121.0(2) .
C15 C14 H14 119.5 .
C13 C14 H14 119.5 .
C16 C15 C14 119.9(2) .
C16 C15 H15 120.1 .
C14 C15 H15 120.1 .
C15 C16 C17 119.8(2) .
C15 C16 H16 120.1 .
C17 C16 H16 120.1 .
C16 C17 C18 120.3(3) .
C16 C17 H17 119.9 .
C18 C17 H17 119.9 .
C17 C18 C13 120.5(3) .
C17 C18 H18 119.8 .
C13 C18 H18 119.8 .
C20 C19 C24 118.5(2) .
C20 C19 P1 123.6(2) .
C24 C19 P1 117.8(2) .
C19 C20 C21 120.7(3) .
C19 C20 H20 119.7 .
C21 C20 H20 119.7 .
C22 C21 C20 120.1(3) .
C22 C21 H21 119.9 .
C20 C21 H21 119.9 .
C23 C22 C21 119.7(3) .
C23 C22 H22 120.1 .
C21 C22 H22 120.1 .
C24 C23 C22 120.2(3) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
C23 C24 C19 120.7(3) .
C23 C24 H24 119.7 .
C19 C24 H24 119.7 .
C30 C25 C26 118.9(2) .
C30 C25 P1 118.6(2) .
C26 C25 P1 121.9(2) .
C27 C26 C25 120.3(3) .
C27 C26 H26 119.9 .
C25 C26 H26 119.9 .
C28 C27 C26 120.2(3) .
C28 C27 H27 119.9 .
C26 C27 H27 119.9 .
C29 C28 C27 119.9(3) .
C29 C28 H28 120.0 .
C27 C28 H28 120.0 .
C28 C29 C30 119.8(3) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
C25 C30 C29 120.9(3) .
C25 C30 H30 119.6 .
C29 C30 H30 119.6 .
C36 C31 C32 118.2(2) .
C36 C31 P2 126.4(2) .
C32 C31 P2 115.34(19) .
C33 C32 C31 120.8(3) .
C33 C32 H32 119.6 .
C31 C32 H32 119.6 .
C34 C33 C32 120.1(3) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 119.8(3) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C34 C35 C36 120.2(3) .
C34 C35 H35 119.9 .
C36 C35 H35 119.9 .
C35 C36 C31 120.8(3) .
C35 C36 H36 119.6 .
C31 C36 H36 119.6 .
C38 C37 C42 118.9(2) .
C38 C37 P2 123.9(2) .
C42 C37 P2 117.1(2) .
C37 C38 C39 120.1(2) .
C37 C38 H38 119.9 .
C39 C38 H38 119.9 .
C40 C39 C38 120.4(3) .
C40 C39 H39 119.8 .
C38 C39 H39 119.8 .
C39 C40 C41 120.0(3) .
C39 C40 H40 120.0 .
C41 C40 H40 120.0 .
C42 C41 C40 119.9(3) .
C42 C41 H41 120.0 .
C40 C41 H41 120.0 .
C41 C42 C37 120.6(3) .
C41 C42 H42 119.7 .
C37 C42 H42 119.7 .
C48 C43 C44 118.6(2) .
C48 C43 P2 121.5(2) .
C44 C43 P2 119.3(2) .
C45 C44 C43 120.4(3) .
C45 C44 H44 119.8 .
C43 C44 H44 119.8 .
C46 C45 C44 120.2(3) .
C46 C45 H45 119.9 .
C44 C45 H45 119.9 .
C47 C46 C45 120.0(3) .
C47 C46 H46 120.0 .
C45 C46 H46 120.0 .
C46 C47 C48 119.9(3) .
C46 C47 H47 120.0 .
C48 C47 H47 120.0 .
C47 C48 C43 120.7(3) .
C47 C48 H48 119.6 .
C43 C48 H48 119.6 .
N3 C49 C50 179.1(9) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C53 C52 C51 107.6(8) .
C52 C53 C54 111.5(6) .
C55 C54 C53 101.8(6) .
C59 C55 C54 116.4(10) .
C58 C57 C57 87.4(9) 3_567
C57 C58 C59 106.5(8) .
C60 C59 C55 18.4(7) .
C60 C59 C58 102.3(9) .
C55 C59 C58 120.3(11) .
C59 C60 C61 113.6(8) .
C62 C61 C60 119.2(9) .
F3 C63 F1 107.2(3) .
F3 C63 F2 107.3(3) .
F1 C63 F2 107.7(3) .
F3 C63 S1 111.3(3) .
F1 C63 S1 111.3(2) .
F2 C63 S1 111.9(3) .
C1 Mn1 C2 92.36(11) .
C1 Mn1 N2 172.28(10) .
C2 Mn1 N2 95.28(10) .
C1 Mn1 N1 93.78(10) .
C2 Mn1 N1 173.83(10) .
N2 Mn1 N1 78.59(8) .
C1 Mn1 P2 89.34(8) .
C2 Mn1 P2 90.64(8) .
N2 Mn1 P2 89.50(6) .
N1 Mn1 P2 90.02(6) .
C1 Mn1 P1 89.31(8) .
C2 Mn1 P1 91.38(8) .
N2 Mn1 P1 91.58(6) .
N1 Mn1 P1 88.10(6) .
P2 Mn1 P1 177.62(3) .
C3 N1 C7 117.7(2) .
C3 N1 Mn1 125.55(17) .
C7 N1 Mn1 116.69(16) .
C12 N2 C8 117.5(2) .
C12 N2 Mn1 125.90(18) .
C8 N2 Mn1 116.61(16) .
C25 P1 C13 105.05(12) .
C25 P1 C19 102.73(12) .
C13 P1 C19 98.82(11) .
C25 P1 Mn1 111.46(8) .
C13 P1 Mn1 118.28(9) .
C19 P1 Mn1 118.43(9) .
C37 P2 C43 101.83(12) .
C37 P2 C31 99.91(11) .
C43 P2 C31 107.27(12) .
C37 P2 Mn1 119.16(9) .
C43 P2 Mn1 111.93(9) .
C31 P2 Mn1 115.11(8) .
O5 S1 O4 115.76(14) .
O5 S1 O3 114.23(14) .
O4 S1 O3 115.46(14) .
O5 S1 C63 103.49(16) .
O4 S1 C63 103.40(16) .
O3 S1 C63 101.85(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.160(3) .
C1 Mn1 1.792(3) .
C2 O2 1.157(3) .
C2 Mn1 1.794(3) .
C3 N1 1.351(3) .
C3 C4 1.379(4) .
C3 H3 0.9500 .
C4 C5 1.386(4) .
C4 H4 0.9500 .
C5 C6 1.388(4) .
C5 H5 0.9500 .
C6 C7 1.393(4) .
C6 H6 0.9500 .
C7 N1 1.361(3) .
C7 C8 1.475(3) .
C8 N2 1.360(3) .
C8 C9 1.385(4) .
C9 C10 1.383(4) .
C9 H9 0.9500 .
C10 C11 1.383(4) .
C10 H10 0.9500 .
C11 C12 1.384(4) .
C11 H11 0.9500 .
C12 N2 1.351(3) .
C12 H12 0.9500 .
C13 C18 1.394(4) .
C13 C14 1.397(3) .
C13 P1 1.836(3) .
C14 C15 1.387(3) .
C14 H14 0.9500 .
C15 C16 1.386(4) .
C15 H15 0.9500 .
C16 C17 1.389(4) .
C16 H16 0.9500 .
C17 C18 1.390(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.390(4) .
C19 C24 1.406(4) .
C19 P1 1.843(3) .
C20 C21 1.394(4) .
C20 H20 0.9500 .
C21 C22 1.389(4) .
C21 H21 0.9500 .
C22 C23 1.388(4) .
C22 H22 0.9500 .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.391(4) .
C25 C26 1.399(4) .
C25 P1 1.829(3) .
C26 C27 1.391(4) .
C26 H26 0.9500 .
C27 C28 1.389(4) .
C27 H27 0.9500 .
C28 C29 1.386(4) .
C28 H28 0.9500 .
C29 C30 1.391(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.395(4) .
C31 C32 1.402(4) .
C31 P2 1.839(3) .
C32 C33 1.388(4) .
C32 H32 0.9500 .
C33 C34 1.386(4) .
C33 H33 0.9500 .
C34 C35 1.382(4) .
C34 H34 0.9500 .
C35 C36 1.391(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.393(4) .
C37 C42 1.400(4) .
C37 P2 1.831(3) .
C38 C39 1.395(4) .
C38 H38 0.9500 .
C39 C40 1.381(4) .
C39 H39 0.9500 .
C40 C41 1.390(4) .
C40 H40 0.9500 .
C41 C42 1.386(4) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.397(4) .
C43 C44 1.399(4) .
C43 P2 1.833(3) .
C44 C45 1.391(4) .
C44 H44 0.9500 .
C45 C46 1.386(4) .
C45 H45 0.9500 .
C46 C47 1.384(4) .
C46 H46 0.9500 .
C47 C48 1.393(4) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 N3 1.165(7) .
C49 C50 1.425(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.522(9) .
C52 C53 1.442(8) .
C53 C54 1.510(7) .
C54 C55 1.495(9) .
C55 C59 1.487(16) .
C57 C58 1.471(8) .
C57 C57 1.83(2) 3_567
C58 C59 1.506(10) .
C59 C60 1.437(9) .
C60 C61 1.445(9) .
C61 C62 1.436(9) .
C63 F3 1.330(4) .
C63 F1 1.335(4) .
C63 F2 1.341(4) .
C63 S1 1.823(4) .
Mn1 N2 2.037(2) .
Mn1 N1 2.041(2) .
Mn1 P2 2.3256(8) .
Mn1 P1 2.3337(8) .
O3 S1 1.441(2) .
O4 S1 1.440(2) .
O5 S1 1.438(2) .
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
N1 C3 C4 C5 0.0(4) .
C3 C4 C5 C6 0.4(4) .
C4 C5 C6 C7 -0.7(4) .
C5 C6 C7 N1 0.8(4) .
C5 C6 C7 C8 179.4(3) .
N1 C7 C8 N2 -1.6(3) .
C6 C7 C8 N2 179.7(2) .
N1 C7 C8 C9 177.5(3) .
C6 C7 C8 C9 -1.2(4) .
N2 C8 C9 C10 0.9(5) .
C7 C8 C9 C10 -178.2(3) .
C8 C9 C10 C11 0.2(6) .
C9 C10 C11 C12 -1.0(5) .
C10 C11 C12 N2 0.7(5) .
C18 C13 C14 C15 -1.2(4) .
P1 C13 C14 C15 -175.8(2) .
C13 C14 C15 C16 0.5(4) .
C14 C15 C16 C17 0.5(4) .
C15 C16 C17 C18 -0.8(4) .
C16 C17 C18 C13 0.0(4) .
C14 C13 C18 C17 0.9(4) .
P1 C13 C18 C17 175.1(2) .
C24 C19 C20 C21 -0.6(4) .
P1 C19 C20 C21 176.1(2) .
C19 C20 C21 C22 -0.3(4) .
C20 C21 C22 C23 1.0(4) .
C21 C22 C23 C24 -0.9(4) .
C22 C23 C24 C19 0.0(4) .
C20 C19 C24 C23 0.7(4) .
P1 C19 C24 C23 -176.2(2) .
C30 C25 C26 C27 1.9(4) .
P1 C25 C26 C27 172.7(2) .
C25 C26 C27 C28 -1.7(4) .
C26 C27 C28 C29 0.7(4) .
C27 C28 C29 C30 0.0(4) .
C26 C25 C30 C29 -1.2(4) .
P1 C25 C30 C29 -172.3(2) .
C28 C29 C30 C25 0.3(4) .
C36 C31 C32 C33 2.4(4) .
P2 C31 C32 C33 -175.0(2) .
C31 C32 C33 C34 -0.2(4) .
C32 C33 C34 C35 -1.9(4) .
C33 C34 C35 C36 1.7(4) .
C34 C35 C36 C31 0.5(4) .
C32 C31 C36 C35 -2.6(4) .
P2 C31 C36 C35 174.5(2) .
C42 C37 C38 C39 -1.7(4) .
P2 C37 C38 C39 177.51(19) .
C37 C38 C39 C40 0.1(4) .
C38 C39 C40 C41 1.1(4) .
C39 C40 C41 C42 -0.6(4) .
C40 C41 C42 C37 -1.0(4) .
C38 C37 C42 C41 2.2(4) .
P2 C37 C42 C41 -177.1(2) .
C48 C43 C44 C45 0.5(4) .
P2 C43 C44 C45 171.6(2) .
C43 C44 C45 C46 0.8(4) .
C44 C45 C46 C47 -1.0(4) .
C45 C46 C47 C48 0.0(4) .
C46 C47 C48 C43 1.2(4) .
C44 C43 C48 C47 -1.5(4) .
P2 C43 C48 C47 -172.4(2) .
C51 C52 C53 C54 -178.4(8) .
C52 C53 C54 C55 177.8(10) .
C53 C54 C55 C59 -177.0(13) .
C57 C57 C58 C59 136.5(10) 3_567
C54 C55 C59 C60 153(5) .
C54 C55 C59 C58 164.6(12) .
C57 C58 C59 C60 169.2(10) .
C57 C58 C59 C55 165.3(13) .
C55 C59 C60 C61 -34(3) .
C58 C59 C60 C61 157.1(13) .
C59 C60 C61 C62 42(2) .
C4 C3 N1 C7 0.0(4) .
C4 C3 N1 Mn1 178.31(19) .
C6 C7 N1 C3 -0.4(4) .
C8 C7 N1 C3 -179.2(2) .
C6 C7 N1 Mn1 -178.9(2) .
C8 C7 N1 Mn1 2.4(3) .
C11 C12 N2 C8 0.4(4) .
C11 C12 N2 Mn1 178.0(2) .
C9 C8 N2 C12 -1.2(4) .
C7 C8 N2 C12 178.0(2) .
C9 C8 N2 Mn1 -179.0(2) .
C7 C8 N2 Mn1 0.1(3) .
C30 C25 P1 C13 -144.7(2) .
C26 C25 P1 C13 44.5(2) .
C30 C25 P1 C19 -41.8(2) .
C26 C25 P1 C19 147.4(2) .
C30 C25 P1 Mn1 86.0(2) .
C26 C25 P1 Mn1 -84.8(2) .
C18 C13 P1 C25 14.3(3) .
C14 C13 P1 C25 -171.5(2) .
C18 C13 P1 C19 -91.6(2) .
C14 C13 P1 C19 82.7(2) .
C18 C13 P1 Mn1 139.3(2) .
C14 C13 P1 Mn1 -46.4(2) .
C20 C19 P1 C25 127.0(2) .
C24 C19 P1 C25 -56.3(2) .
C20 C19 P1 C13 -125.3(2) .
C24 C19 P1 C13 51.4(2) .
C20 C19 P1 Mn1 3.7(2) .
C24 C19 P1 Mn1 -179.60(17) .
C38 C37 P2 C43 -122.7(2) .
C42 C37 P2 C43 56.5(2) .
C38 C37 P2 C31 127.2(2) .
C42 C37 P2 C31 -53.6(2) .
C38 C37 P2 Mn1 0.9(2) .
C42 C37 P2 Mn1 -179.83(17) .
C48 C43 P2 C37 -157.6(2) .
C44 C43 P2 C37 31.4(2) .
C48 C43 P2 C31 -53.2(2) .
C44 C43 P2 C31 135.9(2) .
C48 C43 P2 Mn1 74.0(2) .
C44 C43 P2 Mn1 -96.9(2) .
C36 C31 P2 C37 118.9(2) .
C32 C31 P2 C37 -63.9(2) .
C36 C31 P2 C43 13.1(3) .
C32 C31 P2 C43 -169.7(2) .
C36 C31 P2 Mn1 -112.2(2) .
C32 C31 P2 Mn1 65.0(2) .
F3 C63 S1 O5 57.8(3) .
F1 C63 S1 O5 177.3(2) .
F2 C63 S1 O5 -62.2(3) .
F3 C63 S1 O4 -63.3(3) .
F1 C63 S1 O4 56.2(3) .
F2 C63 S1 O4 176.7(3) .
F3 C63 S1 O3 176.6(2) .
F1 C63 S1 O3 -63.9(3) .
F2 C63 S1 O3 56.6(3) .
