#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:15:15 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706036.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_7706036
loop_
_publ_author_name
'Liu, Yanjie'
'Tian, Rongqiang'
'Duan, Zheng'
'Mathey, François'
_publ_section_title
;
 Nonbenzenoid aromaticity of 1-phosphafulvenes: synthesis of
 phosphacymantrenes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              476
_journal_page_last               479
_journal_paper_doi               10.1039/d0dt03934a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C59 H48 Mn2 N3 O5 P3'
_chemical_formula_sum            'C59 H48 Mn2 N3 O5 P3'
_chemical_formula_weight         1081.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-20 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.356(3)
_cell_angle_beta                 97.645(3)
_cell_angle_gamma                113.816(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0038(6)
_cell_length_b                   13.6029(7)
_cell_length_c                   18.5921(10)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.26
_cell_volume                     2629.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47201
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.8350
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0124(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         12195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0797P)²+2.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                7295
_reflns_number_total             12195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03934a2.cif
_cod_data_source_block           mo_170721e_0m_sq_d
_cod_depositor_comments
'Adding full bibliography for 7706035--7706039.cif.'
_cod_original_cell_volume        2629.9(2)
_cod_database_code               7706036
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C38(H38), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C17(H17), C49(H49), C43(H43), C53(H53), C51(H51),
 C41(H41), C36(H36), C42(H42), C10(H10), C27(H27), C9(H9), C33(H33), C34(H34),
 C26(H26), C35(H35), C6(H6), C25(H25), C8(H8), C18(H18), C7(H7), C50(H50),
 C52(H52), C40(H40), C19(H19), C24(H24)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C59(H59A,H59B,
 H59C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.51985(6) 0.42926(5) 0.65821(3) 0.02517(18) Uani 1 d . . .
Mn2 Mn 0.32267(7) 0.56347(5) 0.79243(4) 0.0327(2) Uani 1 d . . .
P3 P 0.44071(10) 0.24271(8) 0.80411(6) 0.0252(3) Uani 1 d . . .
P2 P 0.43958(10) 0.46174(8) 0.75396(6) 0.0257(3) Uani 1 d . . .
P1 P 0.67074(11) 0.39911(9) 0.73618(7) 0.0311(3) Uani 1 d . . .
C21 C 0.1986(4) 0.2783(3) 0.7270(2) 0.0258(9) Uani 1 d . . .
H21 H 0.2338 0.2594 0.6845 0.031 Uiso 1 calc . . R
C2 C 0.5738(4) 0.5707(4) 0.6553(3) 0.0325(10) Uani 1 d . . .
C47 C 0.7063(4) 0.4417(4) 0.6542(3) 0.0331(10) Uani 1 d . . .
C13 C 0.4196(4) 0.5444(3) 0.8904(2) 0.0342(10) Uani 1 d . . .
C32 C 0.6147(4) 0.1806(4) 0.8809(2) 0.0346(10) Uani 1 d . . .
C28 C 0.2784(4) 0.1719(3) 0.8067(2) 0.0264(9) Uani 1 d . . .
C14 C 0.3050(4) 0.4451(3) 0.8564(2) 0.0294(10) Uani 1 d . . .
C38 C 0.4458(4) 0.1866(3) 0.7033(2) 0.0250(9) Uani 1 d . . .
H38 H 0.3613 0.1600 0.6716 0.030 Uiso 1 calc . . R
C39 C 0.4739(4) 0.0864(3) 0.6921(2) 0.0287(9) Uani 1 d . . .
C29 C 0.2718(4) 0.1176(3) 0.8600(2) 0.0303(10) Uani 1 d . . .
C30 C 0.3879(4) 0.1150(3) 0.8915(2) 0.0318(10) Uani 1 d . . .
C23 C 0.0840(4) 0.0714(3) 0.7003(3) 0.0374(11) Uani 1 d . . .
C45 C 0.5211(4) 0.2725(3) 0.5994(2) 0.0304(10) Uani 1 d . . .
C31 C 0.4859(4) 0.1683(3) 0.8622(2) 0.0312(10) Uani 1 d . . .
C44 C 0.5339(4) 0.2793(3) 0.6762(2) 0.0268(9) Uani 1 d . . .
C15 C 0.2986(4) 0.3910(3) 0.7796(2) 0.0263(9) Uani 1 d . . .
C46 C 0.6183(5) 0.3673(4) 0.5860(3) 0.0358(11) Uani 1 d . . .
C20 C 0.0758(4) 0.2771(3) 0.6922(3) 0.0307(10) Uani 1 d . . .
C22 C 0.1676(4) 0.1798(3) 0.7634(2) 0.0280(9) Uani 1 d . . .
H22 H 0.1173 0.1895 0.7993 0.034 Uiso 1 calc . . R
C1 C 0.3835(5) 0.3892(4) 0.5860(3) 0.0366(11) Uani 1 d . . .
C48 C 0.8256(5) 0.5427(4) 0.6622(3) 0.0483(13) Uani 1 d . . .
C4 C 0.3770(6) 0.7112(4) 0.8332(3) 0.0611(16) Uani 1 d . . .
C16 C -0.1179(5) 0.2601(4) 0.7031(4) 0.0540(14) Uani 1 d . . .
H16 H -0.1752 0.2561 0.7328 0.065 Uiso 1 calc . . R
C58 C 0.3975(5) 0.0635(4) 0.9551(3) 0.0512(14) Uani 1 d . . .
H58A H 0.4844 0.0867 0.9774 0.077 Uiso 1 calc . . GR
H58B H 0.3546 -0.0170 0.9352 0.077 Uiso 1 calc . . GR
H58C H 0.3598 0.0882 0.9930 0.077 Uiso 1 calc . . GR
C37 C 0.7181(5) 0.2835(4) 0.8908(3) 0.0480(13) Uani 1 d . . .
H37 H 0.7053 0.3460 0.8886 0.058 Uiso 1 calc . . R
C12 C 0.5024(4) 0.5684(3) 0.8413(2) 0.0321(10) Uani 1 d . . .
C3 C 0.2998(6) 0.5745(4) 0.6982(3) 0.0519(14) Uani 1 d . . .
C11 C 0.6350(5) 0.6571(4) 0.8653(3) 0.0456(13) Uani 1 d . . .
C17 C -0.1526(6) 0.2569(5) 0.6295(4) 0.0602(15) Uani 1 d . . .
H17 H -0.2327 0.2470 0.6089 0.072 Uiso 1 calc . . R
C54 C 0.4200(5) 0.1736(4) 0.5364(3) 0.0508(14) Uani 1 d . . .
H54A H 0.3458 0.1413 0.5543 0.076 Uiso 1 calc . . GR
H54B H 0.4491 0.1181 0.5209 0.076 Uiso 1 calc . . GR
H54C H 0.4008 0.1986 0.4939 0.076 Uiso 1 calc . . GR
C5 C 0.1655(6) 0.5430(4) 0.7972(3) 0.0572(15) Uani 1 d . . .
C49 C 0.9026(6) 0.5401(5) 0.6135(4) 0.0690(19) Uani 1 d . . .
H49 H 0.8770 0.4766 0.5724 0.083 Uiso 1 calc . . R
C55 C 0.6258(6) 0.3793(5) 0.5084(3) 0.0552(15) Uani 1 d . . .
H55A H 0.6670 0.3375 0.4860 0.083 Uiso 1 calc . . GR
H55B H 0.6726 0.4573 0.5121 0.083 Uiso 1 calc . . GR
H55C H 0.5425 0.3509 0.4772 0.083 Uiso 1 calc . . GR
C59 C 0.1544(5) 0.0632(4) 0.8873(3) 0.0543(15) Uani 1 d . . .
H59A H 0.0859 0.0685 0.8581 0.081 Uiso 1 calc . . GR
H59B H 0.1690 0.1011 0.9400 0.081 Uiso 1 calc . . GR
H59C H 0.1340 -0.0145 0.8810 0.081 Uiso 1 calc . . GR
C43 C 0.6091(6) 0.0103(5) 0.6733(4) 0.0686(19) Uani 1 d . . .
H43 H 0.6881 0.0196 0.6673 0.082 Uiso 1 calc . . R
C53 C 0.8671(5) 0.6381(5) 0.7227(4) 0.0633(17) Uani 1 d . . .
H53 H 0.8171 0.6422 0.7562 0.076 Uiso 1 calc . . R
C51 C 1.0562(7) 0.7241(7) 0.6844(6) 0.106(3) Uani 1 d . . .
H51 H 1.1329 0.7857 0.6914 0.127 Uiso 1 calc . . R
C41 C 0.4108(6) -0.1074(4) 0.6820(4) 0.0631(17) Uani 1 d . . .
H41 H 0.3520 -0.1776 0.6820 0.076 Uiso 1 calc . . R
C36 C 0.8382(6) 0.2936(6) 0.9036(4) 0.0724(18) Uani 1 d . . .
H36 H 0.9059 0.3629 0.9107 0.087 Uiso 1 calc . . R
C42 C 0.5258(6) -0.0914(4) 0.6723(3) 0.0564(15) Uani 1 d . . .
H42 H 0.5469 -0.1509 0.6651 0.068 Uiso 1 calc . . R
C10 C 0.6776(6) 0.7549(4) 0.8448(4) 0.0703(19) Uani 1 d . . .
H10 H 0.6225 0.7706 0.8146 0.084 Uiso 1 calc . . R
C27 C 0.0588(7) -0.0472(5) 0.5855(4) 0.076(2) Uani 1 d . . .
H27 H 0.0911 -0.0647 0.5444 0.091 Uiso 1 calc . . R
C9 C 0.8060(8) 0.8305(5) 0.8703(5) 0.093(3) Uani 1 d . . .
H9 H 0.8357 0.8968 0.8569 0.112 Uiso 1 calc . . R
C33 C 0.6387(6) 0.0890(5) 0.8844(4) 0.0620(16) Uani 1 d . . .
H33 H 0.5718 0.0195 0.8779 0.074 Uiso 1 calc . . R
C34 C 0.7587(7) 0.0993(7) 0.8971(5) 0.092(2) Uani 1 d . . .
H34 H 0.7720 0.0373 0.8998 0.110 Uiso 1 calc . . R
C26 C -0.0610(7) -0.1185(5) 0.5842(5) 0.092(2) Uani 1 d . . .
H26 H -0.1087 -0.1830 0.5435 0.111 Uiso 1 calc . . R
C35 C 0.8592(7) 0.2003(8) 0.9060(4) 0.090(2) Uani 1 d . . .
H35 H 0.9402 0.2067 0.9134 0.108 Uiso 1 calc . . R
C6 C 0.7205(6) 0.6336(6) 0.9070(3) 0.074(2) Uani 1 d . . .
H6 H 0.6925 0.5660 0.9188 0.089 Uiso 1 calc . . R
C25 C -0.1095(6) -0.0927(5) 0.6446(5) 0.086(2) Uani 1 d . . .
H25 H -0.1903 -0.1404 0.6458 0.103 Uiso 1 calc . . R
C8 C 0.8861(8) 0.8090(7) 0.9134(5) 0.106(3) Uani 1 d . . .
H8 H 0.9698 0.8622 0.9316 0.127 Uiso 1 calc . . R
C18 C -0.0669(6) 0.2687(5) 0.5870(3) 0.0644(16) Uani 1 d . . .
H18 H -0.0865 0.2698 0.5371 0.077 Uiso 1 calc . . R
C7 C 0.8471(7) 0.7089(7) 0.9316(4) 0.108(3) Uani 1 d . . .
H7 H 0.9041 0.6926 0.9596 0.130 Uiso 1 calc . . R
C50 C 1.0183(7) 0.6321(7) 0.6256(6) 0.096(3) Uani 1 d . . .
H50 H 1.0695 0.6296 0.5926 0.115 Uiso 1 calc . . R
C52 C 0.9837(6) 0.7282(5) 0.7336(5) 0.092(2) Uani 1 d . . .
H52 H 1.0120 0.7917 0.7751 0.110 Uiso 1 calc . . R
O2 O 0.6080(4) 0.6607(3) 0.6505(2) 0.0592(10) Uani 1 d . . .
O1 O 0.3003(4) 0.3627(3) 0.5354(2) 0.0572(10) Uani 1 d . . .
N1 N -0.0068(4) 0.2686(3) 0.7350(2) 0.0433(10) Uani 1 d . . .
N3 N 0.5853(4) 0.1001(3) 0.6825(3) 0.0495(11) Uani 1 d . . .
O3 O 0.2837(5) 0.5833(4) 0.6383(2) 0.0837(15) Uani 1 d . . .
N2 N 0.1324(4) 0.0466(3) 0.6426(3) 0.0534(12) Uani 1 d . . .
C57 C 0.2070(5) 0.3994(4) 0.8994(3) 0.0428(12) Uani 1 d . . .
H57A H 0.2056 0.4607 0.9355 0.064 Uiso 1 calc . . GR
H57B H 0.2272 0.3528 0.9256 0.064 Uiso 1 calc . . GR
H57C H 0.1261 0.3555 0.8644 0.064 Uiso 1 calc . . GR
C56 C 0.4538(5) 0.6151(4) 0.9719(3) 0.0499(14) Uani 1 d . . .
H56A H 0.5158 0.6899 0.9778 0.075 Uiso 1 calc . . GR
H56B H 0.4870 0.5824 1.0047 0.075 Uiso 1 calc . . GR
H56C H 0.3802 0.6177 0.9851 0.075 Uiso 1 calc . . GR
O4 O 0.4073(5) 0.8040(3) 0.8596(3) 0.0971(17) Uani 1 d . . .
C40 C 0.3822(5) -0.0177(4) 0.6917(3) 0.0524(15) Uani 1 d . . .
H40 H 0.3035 -0.0263 0.6980 0.063 Uiso 1 calc . . R
O5 O 0.0664(5) 0.5309(4) 0.8018(3) 0.0970(17) Uani 1 d . . .
C19 C 0.0497(5) 0.2790(4) 0.6184(3) 0.0499(13) Uani 1 d . . .
H19 H 0.1094 0.2870 0.5901 0.060 Uiso 1 calc . . R
C24 C -0.0375(5) 0.0040(4) 0.7029(4) 0.0590(15) Uani 1 d . . .
H24 H -0.0693 0.0242 0.7435 0.071 Uiso 1 calc . . R
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'
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'
Mn Mn 0.3368 0.7283 '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 Mn1 P1 90.58(5) . . ?
P2 Mn1 C47 131.22(13) . . ?
P2 Mn1 C45 128.46(11) . . ?
P2 Mn1 C44 96.48(10) . . ?
C2 Mn1 P2 91.84(14) . . ?
C2 Mn1 P1 113.66(15) . . ?
C2 Mn1 C47 89.26(17) . . ?
C2 Mn1 C45 139.70(17) . . ?
C2 Mn1 C44 157.28(19) . . ?
C2 Mn1 C46 102.25(18) . . ?
C47 Mn1 P1 45.68(12) . . ?
C47 Mn1 C44 69.39(15) . . ?
C45 Mn1 P1 70.93(12) . . ?
C45 Mn1 C47 65.10(17) . . ?
C45 Mn1 C44 37.07(15) . . ?
C44 Mn1 P1 45.40(12) . . ?
C46 Mn1 P2 160.86(12) . . ?
C46 Mn1 P1 72.00(13) . . ?
C46 Mn1 C47 37.78(18) . . ?
C46 Mn1 C45 38.84(16) . . ?
C46 Mn1 C44 65.76(15) . . ?
C1 Mn1 P2 96.30(14) . . ?
C1 Mn1 P1 155.66(14) . . ?
C1 Mn1 C2 89.5(2) . . ?
C1 Mn1 C47 132.48(19) . . ?
C1 Mn1 C45 86.68(19) . . ?
C1 Mn1 C44 110.44(18) . . ?
C1 Mn1 C46 96.7(2) . . ?
C13 Mn2 P2 70.17(12) . . ?
C13 Mn2 C14 38.51(16) . . ?
C13 Mn2 C15 66.06(16) . . ?
C13 Mn2 C12 38.28(16) . . ?
C14 Mn2 P2 70.49(11) . . ?
C14 Mn2 C15 38.42(15) . . ?
C14 Mn2 C12 66.30(15) . . ?
C15 Mn2 P2 44.74(10) . . ?
C4 Mn2 P2 129.3(2) . . ?
C4 Mn2 C13 94.1(2) . . ?
C4 Mn2 C14 124.9(2) . . ?
C4 Mn2 C15 160.1(2) . . ?
C4 Mn2 C12 93.4(2) . . ?
C4 Mn2 C5 88.7(3) . . ?
C12 Mn2 P2 44.61(11) . . ?
C12 Mn2 C15 70.44(15) . . ?
C3 Mn2 P2 87.00(16) . . ?
C3 Mn2 C13 154.7(2) . . ?
C3 Mn2 C14 143.1(2) . . ?
C3 Mn2 C15 105.47(19) . . ?
C3 Mn2 C4 92.0(3) . . ?
C3 Mn2 C12 116.8(2) . . ?
C3 Mn2 C5 92.4(3) . . ?
C5 Mn2 P2 141.97(17) . . ?
C5 Mn2 C13 112.2(2) . . ?
C5 Mn2 C14 88.5(2) . . ?
C5 Mn2 C15 99.67(19) . . ?
C5 Mn2 C12 150.5(2) . . ?
C28 P3 C38 105.62(19) . . ?
C31 P3 C28 91.8(2) . . ?
C31 P3 C38 109.46(18) . . ?
Mn1 P2 Mn2 137.18(5) . . ?
C15 P2 Mn1 135.95(14) . . ?
C15 P2 Mn2 61.32(13) . . ?
C12 P2 Mn1 131.86(15) . . ?
C12 P2 Mn2 61.22(15) . . ?
C12 P2 C15 91.99(19) . . ?
C47 P1 Mn1 61.23(15) . . ?
C44 P1 Mn1 61.80(13) . . ?
C44 P1 C47 89.0(2) . . ?
C15 C21 C20 115.5(3) . . ?
C15 C21 C22 113.8(3) . . ?
C20 C21 C22 108.4(3) . . ?
O2 C2 Mn1 177.4(4) . . ?
P1 C47 Mn1 73.09(14) . . ?
C46 C47 Mn1 69.9(2) . . ?
C46 C47 P1 113.5(3) . . ?
C46 C47 C48 126.6(4) . . ?
C48 C47 Mn1 129.4(3) . . ?
C48 C47 P1 119.7(4) . . ?
C14 C13 Mn2 71.1(3) . . ?
C14 C13 C12 113.6(4) . . ?
C14 C13 C56 123.4(4) . . ?
C12 C13 Mn2 72.6(3) . . ?
C12 C13 C56 122.9(4) . . ?
C56 C13 Mn2 127.0(3) . . ?
C37 C32 C31 120.7(4) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 C37 117.4(5) . . ?
C29 C28 P3 108.5(3) . . ?
C29 C28 C22 124.2(4) . . ?
C22 C28 P3 127.1(3) . . ?
C13 C14 Mn2 70.3(2) . . ?
C13 C14 C15 112.2(3) . . ?
C13 C14 C57 122.7(4) . . ?
C15 C14 Mn2 72.3(2) . . ?
C15 C14 C57 124.9(4) . . ?
C57 C14 Mn2 128.4(3) . . ?
C39 C38 P3 112.6(3) . . ?
C39 C38 C44 112.7(3) . . ?
C44 C38 P3 111.2(3) . . ?
N3 C39 C38 118.4(3) . . ?
N3 C39 C40 121.7(4) . . ?
C40 C39 C38 119.9(4) . . ?
C28 C29 C30 115.2(4) . . ?
C28 C29 C59 124.0(4) . . ?
C30 C29 C59 120.8(4) . . ?
C29 C30 C58 121.4(4) . . ?
C31 C30 C29 114.2(4) . . ?
C31 C30 C58 124.3(4) . . ?
N2 C23 C22 116.7(4) . . ?
N2 C23 C24 122.5(5) . . ?
C24 C23 C22 120.8(4) . . ?
C44 C45 Mn1 72.2(2) . . ?
C44 C45 C46 113.0(4) . . ?
C44 C45 C54 123.6(4) . . ?
C46 C45 Mn1 69.5(2) . . ?
C46 C45 C54 123.4(4) . . ?
C54 C45 Mn1 128.8(3) . . ?
C32 C31 P3 122.7(3) . . ?
C30 C31 P3 108.6(3) . . ?
C30 C31 C32 128.2(4) . . ?
P1 C44 Mn1 72.79(13) . . ?
C38 C44 Mn1 129.5(3) . . ?
C38 C44 P1 124.5(3) . . ?
C45 C44 Mn1 70.8(2) . . ?
C45 C44 P1 113.2(3) . . ?
C45 C44 C38 122.1(4) . . ?
P2 C15 Mn2 73.94(13) . . ?
C21 C15 Mn2 131.5(3) . . ?
C21 C15 P2 119.9(3) . . ?
C14 C15 Mn2 69.3(2) . . ?
C14 C15 P2 111.1(3) . . ?
C14 C15 C21 128.3(3) . . ?
C47 C46 Mn1 72.3(2) . . ?
C47 C46 C45 111.2(4) . . ?
C47 C46 C55 125.4(4) . . ?
C45 C46 Mn1 71.6(2) . . ?
C45 C46 C55 123.2(5) . . ?
C55 C46 Mn1 125.8(3) . . ?
N1 C20 C21 117.2(4) . . ?
N1 C20 C19 122.0(4) . . ?
C19 C20 C21 120.7(4) . . ?
C28 C22 C21 116.7(3) . . ?
C28 C22 C23 111.1(3) . . ?
C23 C22 C21 107.1(3) . . ?
O1 C1 Mn1 175.1(4) . . ?
C49 C48 C47 121.2(5) . . ?
C53 C48 C47 120.4(4) . . ?
C53 C48 C49 118.1(5) . . ?
O4 C4 Mn2 177.5(6) . . ?
N1 C16 C17 123.9(5) . . ?
C36 C37 C32 121.0(5) . . ?
P2 C12 Mn2 74.18(17) . . ?
C13 C12 Mn2 69.1(3) . . ?
C13 C12 P2 110.9(3) . . ?
C13 C12 C11 124.9(4) . . ?
C11 C12 Mn2 133.8(3) . . ?
C11 C12 P2 123.0(3) . . ?
O3 C3 Mn2 178.3(4) . . ?
C10 C11 C12 124.7(6) . . ?
C10 C11 C6 119.1(5) . . ?
C6 C11 C12 116.0(5) . . ?
C18 C17 C16 118.2(6) . . ?
O5 C5 Mn2 178.6(6) . . ?
C48 C49 C50 120.4(7) . . ?
C42 C43 N3 123.7(5) . . ?
C48 C53 C52 120.1(6) . . ?
C50 C51 C52 120.4(6) . . ?
C42 C41 C40 118.7(5) . . ?
C37 C36 C35 120.3(6) . . ?
C43 C42 C41 119.6(5) . . ?
C11 C10 C9 118.7(7) . . ?
N2 C27 C26 123.6(6) . . ?
C8 C9 C10 121.3(7) . . ?
C34 C33 C32 121.5(6) . . ?
C33 C34 C35 120.6(6) . . ?
C27 C26 C25 118.5(6) . . ?
C34 C35 C36 119.2(6) . . ?
C11 C6 C7 121.4(7) . . ?
C24 C25 C26 119.2(6) . . ?
C9 C8 C7 121.2(8) . . ?
C17 C18 C19 119.4(6) . . ?
C8 C7 C6 118.1(8) . . ?
C51 C50 C49 120.4(7) . . ?
C51 C52 C53 120.5(8) . . ?
C16 N1 C20 117.4(4) . . ?
C39 N3 C43 117.6(4) . . ?
C23 N2 C27 117.4(5) . . ?
C41 C40 C39 118.6(5) . . ?
C20 C19 C18 118.9(5) . . ?
C25 C24 C23 118.8(6) . . ?
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
Mn1 P2 2.1809(11) . ?
Mn1 P1 2.3886(14) . ?
Mn1 C2 1.780(4) . ?
Mn1 C47 2.188(4) . ?
Mn1 C45 2.186(4) . ?
Mn1 C44 2.204(4) . ?
Mn1 C46 2.157(4) . ?
Mn1 C1 1.778(6) . ?
Mn2 P2 2.4099(12) . ?
Mn2 C13 2.149(5) . ?
Mn2 C14 2.160(4) . ?
Mn2 C15 2.200(4) . ?
Mn2 C4 1.788(5) . ?
Mn2 C12 2.195(5) . ?
Mn2 C3 1.785(6) . ?
Mn2 C5 1.811(6) . ?
P3 C28 1.804(4) . ?
P3 C38 1.885(4) . ?
P3 C31 1.800(4) . ?
P2 C15 1.765(4) . ?
P2 C12 1.759(4) . ?
P1 C47 1.786(4) . ?
P1 C44 1.781(4) . ?
C21 C15 1.519(6) . ?
C21 C20 1.521(6) . ?
C21 C22 1.563(5) . ?
C2 O2 1.152(5) . ?
C47 C46 1.407(7) . ?
C47 C48 1.492(6) . ?
C13 C14 1.421(6) . ?
C13 C12 1.425(6) . ?
C13 C56 1.511(6) . ?
C32 C31 1.471(6) . ?
C32 C37 1.400(7) . ?
C32 C33 1.400(7) . ?
C28 C29 1.348(6) . ?
C28 C22 1.515(6) . ?
C14 C15 1.435(6) . ?
C14 C57 1.510(6) . ?
C38 C39 1.512(5) . ?
C38 C44 1.516(5) . ?
C39 N3 1.316(5) . ?
C39 C40 1.397(6) . ?
C29 C30 1.456(6) . ?
C29 C59 1.517(6) . ?
C30 C31 1.363(6) . ?
C30 C58 1.510(6) . ?
C23 C22 1.520(6) . ?
C23 N2 1.331(6) . ?
C23 C24 1.389(7) . ?
C45 C44 1.395(6) . ?
C45 C46 1.444(6) . ?
C45 C54 1.512(6) . ?
C46 C55 1.497(6) . ?
C20 N1 1.337(5) . ?
C20 C19 1.375(7) . ?
C1 O1 1.151(6) . ?
C48 C49 1.384(7) . ?
C48 C53 1.378(8) . ?
C4 O4 1.132(6) . ?
C16 C17 1.362(8) . ?
C16 N1 1.335(7) . ?
C37 C36 1.375(8) . ?
C12 C11 1.489(6) . ?
C3 O3 1.145(6) . ?
C11 C10 1.377(7) . ?
C11 C6 1.385(8) . ?
C17 C18 1.358(8) . ?
C5 O5 1.151(7) . ?
C49 C50 1.392(9) . ?
C43 C42 1.335(7) . ?
C43 N3 1.345(6) . ?
C53 C52 1.391(8) . ?
C51 C50 1.338(11) . ?
C51 C52 1.351(11) . ?
C41 C42 1.352(8) . ?
C41 C40 1.378(7) . ?
C36 C35 1.398(10) . ?
C10 C9 1.406(10) . ?
C27 C26 1.365(10) . ?
C27 N2 1.340(7) . ?
C9 C8 1.332(12) . ?
C33 C34 1.372(9) . ?
C34 C35 1.372(10) . ?
C26 C25 1.376(10) . ?
C6 C7 1.387(8) . ?
C25 C24 1.369(8) . ?
C8 C7 1.383(12) . ?
C18 C19 1.381(8) . ?
