#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105931.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_7105931
loop_
_publ_author_name
'Charles H. Devillers'
'Abdou K. D. Dime'
'Helene Cattey'
'Dominique Lucas'
_publ_section_title
;
 Electrochemical meso-Functionalization of Magnesium(II) Porphine
;
_journal_name_full               Chem.Commun.
_journal_page_first              1893
_journal_paper_doi               10.1039/c0cc04309e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C40 H32 Mg N4 O P, 0.5 (C7 H8), F6 P'
_chemical_formula_sum            'C43.5 H36 F6 Mg N4 O P2'
_chemical_formula_weight         831.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp:/ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             date
_audit_creation_method           SHELXL-97
_audit_update_record
;
?

2010-07-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4786(4)
_cell_length_b                   25.8868(11)
_cell_length_c                   16.9780(7)
_cell_measurement_reflns_used    28204
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3856.0(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16677
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0074P)²+12.8417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                5987
_reflns_number_total             8798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04309E.TXT
_cod_data_source_block           1004cd6c
_cod_original_formula_sum        'C43.50 H36 F6 Mg N4 O P2'
_cod_database_code               7105931
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C41 C -0.0020(13) 0.0324(3) 0.4896(7) 0.060(3) Uani 0.50 1 d PGU A -1
C42 C -0.1008(9) 0.0078(4) 0.5207(6) 0.044(3) Uani 0.50 1 d PGU A -1
H42 H -0.1799 0.0269 0.5288 0.053 Uiso 0.50 1 calc PR A -1
C43 C -0.0837(9) -0.0446(4) 0.5399(5) 0.049(3) Uani 0.50 1 d PGU A -1
H43 H -0.1512 -0.0613 0.5611 0.059 Uiso 0.50 1 calc PR A -1
C44 C 0.0321(12) -0.0724(3) 0.5280(6) 0.086(8) Uani 0.50 1 d PGU A -1
H44 H 0.0438 -0.1082 0.5411 0.103 Uiso 0.50 1 calc PR A -1
C45 C 0.1309(9) -0.0478(4) 0.4970(5) 0.056(3) Uani 0.50 1 d PGU A -1
H45 H 0.2100 -0.0669 0.4889 0.068 Uiso 0.50 1 calc PR A -1
C46 C 0.1138(10) 0.0046(4) 0.4778(6) 0.059(5) Uani 0.50 1 d PGU A -1
H46 H 0.1813 0.0213 0.4565 0.071 Uiso 0.50 1 calc PR A -1
C47 C -0.013(2) 0.0854(7) 0.4765(11) 0.073(5) Uani 0.50 1 d PU A -1
H47A H -0.1167 0.0968 0.4677 0.109 Uiso 0.50 1 calc PR A -1
H47B H 0.0092 0.0939 0.4262 0.109 Uiso 0.50 1 calc PR A -1
H47C H 0.0600 0.1029 0.5264 0.109 Uiso 0.50 1 calc PR A -1
Mg Mg 0.41132(15) 0.10025(5) 0.99036(9) 0.0266(3) Uani 1 1 d . . .
N1 N 0.1970(4) 0.11768(12) 0.9904(2) 0.0236(7) Uani 1 1 d . . .
N2 N 0.3016(4) 0.08281(12) 0.8624(2) 0.0252(7) Uani 1 1 d . . .
N3 N 0.6007(4) 0.05774(13) 0.9924(2) 0.0302(8) Uani 1 1 d . . .
N4 N 0.4962(4) 0.09176(13) 1.1223(2) 0.0299(8) Uani 1 1 d . . .
O1 O 0.4772(3) 0.17443(11) 0.98090(19) 0.0319(7) Uani 1 1 d . . .
H1O H 0.4212 0.2029 0.9764 0.038 Uiso 1 1 d R . .
C1 C 0.0630(4) 0.12435(14) 0.9236(3) 0.0241(8) Uani 1 1 d . . .
C2 C -0.0565(5) 0.13648(16) 0.9547(3) 0.0274(9) Uani 1 1 d . . .
H2 H -0.1609 0.1427 0.9212 0.033 Uiso 1 1 calc R . .
C3 C 0.0090(5) 0.13723(16) 1.0400(3) 0.0289(9) Uani 1 1 d . . .
H3 H -0.0409 0.1440 1.0780 0.035 Uiso 1 1 calc R . .
C4 C 0.1677(5) 0.12596(15) 1.0633(3) 0.0258(8) Uani 1 1 d . . .
C5 C 0.2718(5) 0.12237(16) 1.1464(3) 0.0293(9) Uani 1 1 d . . .
H5 H 0.2351 0.1316 1.1894 0.035 Uiso 1 1 calc R . .
C6 C 0.4251(5) 0.10675(16) 1.1748(3) 0.0309(9) Uani 1 1 d . . .
C7 C 0.5259(5) 0.10135(17) 1.2629(3) 0.0354(10) Uani 1 1 d . . .
H7 H 0.5038 0.1095 1.3115 0.042 Uiso 1 1 calc R . .
C8 C 0.6574(5) 0.08239(18) 1.2619(3) 0.0404(11) Uani 1 1 d . . .
H8 H 0.7463 0.0745 1.3103 0.049 Uiso 1 1 calc R . .
C9 C 0.6393(5) 0.07626(17) 1.1744(3) 0.0340(10) Uani 1 1 d . . .
C10 C 0.7464(5) 0.05503(17) 1.1457(3) 0.0388(11) Uani 1 1 d . . .
H10 H 0.8431 0.0469 1.1881 0.047 Uiso 1 1 calc R . .
C11 C 0.7276(5) 0.04437(16) 1.0620(3) 0.0329(10) Uani 1 1 d . . .
C12 C 0.8302(5) 0.01570(18) 1.0353(3) 0.0422(12) Uani 1 1 d . . .
H12 H 0.9261 0.0021 1.0712 0.051 Uiso 1 1 calc R . .
C13 C 0.7668(5) 0.01137(17) 0.9502(3) 0.0381(11) Uani 1 1 d . . .
H13 H 0.8088 -0.0058 0.9146 0.046 Uiso 1 1 calc R . .
C14 C 0.6218(5) 0.03795(16) 0.9234(3) 0.0328(10) Uani 1 1 d . . .
C15 C 0.5159(5) 0.04038(16) 0.8402(3) 0.0313(9) Uani 1 1 d . . .
H15 H 0.5484 0.0269 0.7977 0.038 Uiso 1 1 calc R . .
C16 C 0.3688(5) 0.06002(15) 0.8114(3) 0.0285(9) Uani 1 1 d . . .
C17 C 0.2627(5) 0.05755(16) 0.7255(3) 0.0311(9) Uani 1 1 d . . .
H17 H 0.2812 0.0434 0.6786 0.037 Uiso 1 1 calc R . .
C18 C 0.1317(5) 0.07889(16) 0.7228(3) 0.0293(9) Uani 1 1 d . . .
H18 H 0.0406 0.0829 0.6740 0.035 Uiso 1 1 calc R . .
C19 C 0.1569(4) 0.09474(15) 0.8100(2) 0.0233(8) Uani 1 1 d . . .
C20 C 0.0463(4) 0.11731(15) 0.8377(2) 0.0230(8) Uani 1 1 d . . .
P1 P -0.12094(11) 0.13993(4) 0.75231(6) 0.0235(2) Uani 1 1 d . . .
C21 C -0.2437(4) 0.08701(16) 0.7000(3) 0.0280(9) Uani 1 1 d . . .
C22 C -0.1979(5) 0.03642(16) 0.7249(3) 0.0298(9) Uani 1 1 d . . .
H22 H -0.1021 0.0301 0.7693 0.036 Uiso 1 1 calc R . .
C23 C -0.2916(6) -0.00464(18) 0.6851(3) 0.0391(11) Uani 1 1 d . . .
H23 H -0.2605 -0.0391 0.7023 0.047 Uiso 1 1 calc R . .
C24 C -0.4307(6) 0.0048(2) 0.6201(3) 0.0444(12) Uani 1 1 d . . .
H24 H -0.4941 -0.0234 0.5924 0.053 Uiso 1 1 calc R . .
C25 C -0.4785(6) 0.0542(2) 0.5950(3) 0.0440(12) Uani 1 1 d . . .
H25 H -0.5746 0.0601 0.5505 0.053 Uiso 1 1 calc R . .
C26 C -0.3863(5) 0.09542(19) 0.6346(3) 0.0370(10) Uani 1 1 d . . .
H26 H -0.4197 0.1297 0.6174 0.044 Uiso 1 1 calc R . .
C27 C -0.2342(4) 0.18624(16) 0.7814(2) 0.0259(8) Uani 1 1 d . . .
C28 C -0.3775(5) 0.17360(19) 0.7810(3) 0.0338(10) Uani 1 1 d . . .
H28 H -0.4139 0.1391 0.7700 0.041 Uiso 1 1 calc R . .
C29 C -0.4663(5) 0.2116(2) 0.7966(3) 0.0440(12) Uani 1 1 d . . .
H29 H -0.5640 0.2035 0.7968 0.053 Uiso 1 1 calc R . .
C30 C -0.4111(6) 0.2616(2) 0.8120(3) 0.0492(14) Uani 1 1 d . . .
H30 H -0.4735 0.2880 0.8207 0.059 Uiso 1 1 calc R . .
C31 C -0.2692(6) 0.27400(19) 0.8150(3) 0.0424(12) Uani 1 1 d . . .
H31 H -0.2323 0.3084 0.8273 0.051 Uiso 1 1 calc R . .
C32 C -0.1801(5) 0.23634(17) 0.8000(3) 0.0329(10) Uani 1 1 d . . .
H32 H -0.0809 0.2447 0.8025 0.039 Uiso 1 1 calc R . .
C33 C -0.0579(5) 0.17517(16) 0.6792(3) 0.0274(9) Uani 1 1 d . . .
C34 C -0.1449(6) 0.17532(19) 0.5918(3) 0.0411(11) Uani 1 1 d . . .
H34 H -0.2376 0.1565 0.5693 0.049 Uiso 1 1 calc R . .
C35 C -0.0935(7) 0.2034(2) 0.5387(3) 0.0518(14) Uani 1 1 d . . .
H35 H -0.1513 0.2033 0.4792 0.062 Uiso 1 1 calc R . .
C36 C 0.0382(7) 0.2313(2) 0.5698(4) 0.0507(14) Uani 1 1 d . . .
H36 H 0.0725 0.2498 0.5321 0.061 Uiso 1 1 calc R . .
C37 C 0.1212(6) 0.23235(19) 0.6564(3) 0.0438(12) Uani 1 1 d . . .
H37 H 0.2109 0.2528 0.6785 0.053 Uiso 1 1 calc R . .
C38 C 0.0746(5) 0.20391(17) 0.7111(3) 0.0342(10) Uani 1 1 d . . .
H38 H 0.1337 0.2041 0.7705 0.041 Uiso 1 1 calc R . .
C39 C 0.6307(5) 0.1927(2) 1.0204(3) 0.0457(12) Uani 1 1 d . . .
H39A H 0.6466 0.2212 0.9857 0.055 Uiso 1 1 calc R . .
H39B H 0.7014 0.1644 1.0213 0.055 Uiso 1 1 calc R . .
C40 C 0.6676(8) 0.2110(2) 1.1060(3) 0.0682(18) Uani 1 1 d . . .
H40A H 0.6592 0.1825 1.1419 0.102 Uiso 1 1 calc R . .
H40B H 0.5968 0.2386 1.1060 0.102 Uiso 1 1 calc R . .
H40C H 0.7721 0.2244 1.1285 0.102 Uiso 1 1 calc R . .
P2 P 0.29023(14) 0.31834(5) 0.92198(9) 0.0401(3) Uani 1 1 d . . .
F1 F 0.2725(5) 0.25842(14) 0.9407(3) 0.1019(15) Uani 1 1 d . . .
F2 F 0.2763(4) 0.3033(2) 0.8289(2) 0.1007(16) Uani 1 1 d . . .
F3 F 0.3039(5) 0.37619(15) 0.9005(3) 0.0975(14) Uani 1 1 d . . .
F4 F 0.3034(4) 0.33292(17) 1.0137(2) 0.0822(12) Uani 1 1 d . . .
F5 F 0.4702(3) 0.31270(17) 0.9547(2) 0.0795(12) Uani 1 1 d . . .
F6 F 0.1109(3) 0.32181(13) 0.8891(2) 0.0656(9) 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
O O 0.0106 0.0060 '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
C47 C41 C42 119.4(11) . . ?
C47 C41 C46 120.4(11) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O1 Mg N2 99.74(14) . . ?
O1 Mg N1 97.08(13) . . ?
N2 Mg N1 86.85(13) . . ?
O1 Mg N4 100.27(14) . . ?
N2 Mg N4 159.99(15) . . ?
N1 Mg N4 90.14(14) . . ?
O1 Mg N3 102.10(13) . . ?
N2 Mg N3 89.40(14) . . ?
N1 Mg N3 160.81(15) . . ?
N4 Mg N3 86.98(15) . . ?
C1 N1 C4 106.7(3) . . ?
C1 N1 Mg 129.3(3) . . ?
C4 N1 Mg 124.1(3) . . ?
C19 N2 C16 106.1(3) . . ?
C19 N2 Mg 128.2(3) . . ?
C16 N2 Mg 125.5(3) . . ?
C14 N3 C11 106.2(4) . . ?
C14 N3 Mg 126.0(3) . . ?
C11 N3 Mg 127.8(3) . . ?
C6 N4 C9 106.0(4) . . ?
C6 N4 Mg 126.0(3) . . ?
C9 N4 Mg 127.6(3) . . ?
C39 O1 Mg 124.1(3) . . ?
C39 O1 H1O 103.4 . . ?
Mg O1 H1O 126.3 . . ?
N1 C1 C20 123.2(3) . . ?
N1 C1 C2 109.6(3) . . ?
C20 C1 C2 127.1(4) . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.5(4) . . ?
N1 C4 C3 109.2(3) . . ?
C5 C4 C3 124.3(4) . . ?
C4 C5 C6 127.8(4) . . ?
C4 C5 H5 116.1 . . ?
C6 C5 H5 116.1 . . ?
N4 C6 C5 124.1(4) . . ?
N4 C6 C7 110.7(4) . . ?
C5 C6 C7 125.1(4) . . ?
C8 C7 C6 105.9(4) . . ?
C8 C7 H7 127.0 . . ?
C6 C7 H7 127.0 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N4 C9 C10 124.3(4) . . ?
N4 C9 C8 109.7(4) . . ?
C10 C9 C8 125.9(4) . . ?
C11 C10 C9 127.3(4) . . ?
C11 C10 H10 116.3 . . ?
C9 C10 H10 116.3 . . ?
N3 C11 C10 124.1(4) . . ?
N3 C11 C12 109.8(4) . . ?
C10 C11 C12 126.1(4) . . ?
C13 C12 C11 107.7(4) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 106.5(4) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C15 125.0(4) . . ?
N3 C14 C13 109.8(4) . . ?
C15 C14 C13 125.1(4) . . ?
C16 C15 C14 128.1(4) . . ?
C16 C15 H15 116.0 . . ?
C14 C15 H15 116.0 . . ?
N2 C16 C15 125.0(4) . . ?
N2 C16 C17 110.2(3) . . ?
C15 C16 C17 124.7(4) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 106.6(4) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N2 C19 C20 124.3(4) . . ?
N2 C19 C18 109.6(3) . . ?
C20 C19 C18 126.0(3) . . ?
C1 C20 C19 125.6(3) . . ?
C1 C20 P1 120.6(3) . . ?
C19 C20 P1 113.7(3) . . ?
C20 P1 C27 115.63(18) . . ?
C20 P1 C21 111.05(19) . . ?
C27 P1 C21 107.55(19) . . ?
C20 P1 C33 107.31(18) . . ?
C27 P1 C33 103.77(18) . . ?
C21 P1 C33 111.3(2) . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 P1 119.8(3) . . ?
C26 C21 P1 121.4(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 119.8(4) . . ?
C32 C27 P1 118.6(3) . . ?
C28 C27 P1 121.6(3) . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C38 C33 C34 119.8(4) . . ?
C38 C33 P1 119.3(3) . . ?
C34 C33 P1 120.9(3) . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.5(5) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
O1 C39 C40 113.4(5) . . ?
O1 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
O1 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F3 P2 F4 91.1(3) . . ?
F3 P2 F6 92.1(2) . . ?
F4 P2 F6 90.5(2) . . ?
F3 P2 F2 89.2(3) . . ?
F4 P2 F2 179.7(3) . . ?
F6 P2 F2 89.4(2) . . ?
F3 P2 F5 89.8(2) . . ?
F4 P2 F5 90.2(2) . . ?
F6 P2 F5 178.0(2) . . ?
F2 P2 F5 89.96(19) . . ?
F3 P2 F1 178.0(3) . . ?
F4 P2 F1 90.6(3) . . ?
F6 P2 F1 86.9(2) . . ?
F2 P2 F1 89.1(3) . . ?
F5 P2 F1 91.2(2) . . ?
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
C41 C47 1.388(18) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Mg O1 2.044(3) . ?
Mg N2 2.073(4) . ?
Mg N1 2.081(3) . ?
Mg N4 2.085(4) . ?
Mg N3 2.095(4) . ?
N1 C1 1.356(5) . ?
N1 C4 1.384(5) . ?
N2 C19 1.358(5) . ?
N2 C16 1.386(5) . ?
N3 C14 1.361(6) . ?
N3 C11 1.374(5) . ?
N4 C6 1.361(6) . ?
N4 C9 1.369(5) . ?
O1 C39 1.433(5) . ?
O1 H1O 0.8941 . ?
C1 C20 1.418(5) . ?
C1 C2 1.454(5) . ?
C2 C3 1.342(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C5 C6 1.406(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(6) . ?
C7 C8 1.346(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(7) . ?
C10 C11 1.392(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.426(6) . ?
C12 C13 1.343(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.448(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(6) . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(6) . ?
C17 C18 1.344(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.466(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(5) . ?
C20 P1 1.794(4) . ?
P1 C27 1.799(4) . ?
P1 C21 1.799(4) . ?
P1 C33 1.814(4) . ?
C21 C22 1.394(6) . ?
C21 C26 1.404(6) . ?
C22 C23 1.386(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.386(6) . ?
C27 C28 1.394(6) . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.382(6) . ?
C33 C34 1.399(6) . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.440(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P2 F3 1.558(4) . ?
P2 F4 1.561(3) . ?
P2 F6 1.578(3) . ?
P2 F2 1.584(4) . ?
P2 F5 1.588(3) . ?
P2 F1 1.605(4) . ?
