#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:42:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179985 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027945.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027945
loop_
_publ_author_name
'Suijkerbuijk, Bart M. J. M.'
'Schamhart, Daniël J.'
'Kooijman, Huub'
'Spek, Anthony L.'
'van Koten, Gerard'
'Klein Gebbink, Robertus J. M.'
_publ_section_title
;
 Mono(NCN-pincer palladium)-metalloporphyrin catalysts: evidence for
 supramolecular bimetallic catalysis
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              6198
_journal_page_last               6216
_journal_paper_doi               10.1039/b925236n
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C61 H62.81 Br1.19 Mg N6 O2'
_chemical_formula_sum            'C61 H62.81 Br1.19 Mg N6 O2'
_chemical_formula_weight         1030.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.826(12)
_cell_angle_beta                 99.512(11)
_cell_angle_gamma                90.753(17)
_cell_formula_units_Z            2
_cell_length_a                   9.6539(12)
_cell_length_b                   10.7179(12)
_cell_length_c                   28.370(4)
_cell_measurement_reflns_used    134675
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     2890.9(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON (MULABS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1081
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9890
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0842
_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)+(0.1231P)²+2.8736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                6033
_reflns_number_total             9890
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            B925236Nsup1.cif
_cod_data_source_block           s3729a
_cod_database_code               7027945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.12764(7) 0.77796(6) -0.06485(2) 0.0706(3) Uani 1 1 d . G .
Mg1 Mg 0.38804(15) 0.93166(15) 0.25443(5) 0.0359(4) Uani 1 1 d . G .
O1 O 0.3093(3) 0.7698(3) 0.28902(12) 0.0473(9) Uani 1 1 d D . .
O2 O 0.4634(4) 1.0958(3) 0.22006(13) 0.0524(9) Uani 1 1 d . . .
N1 N 0.1873(4) 0.9696(4) 0.21982(12) 0.0356(9) Uani 1 1 d . . .
N2 N 0.3554(4) 1.0459(4) 0.31264(13) 0.0408(10) Uani 1 1 d . . .
N3 N 0.5881(4) 0.8924(4) 0.28891(13) 0.0387(10) Uani 1 1 d . . .
N4 N 0.4218(4) 0.8193(4) 0.19586(13) 0.0395(10) Uani 1 1 d . . .
N5A N -0.2272(8) 0.5746(8) 0.0596(3) 0.088(3) Uiso 0.714(8) 1 d PD A 1
N5B N -0.2143(18) 0.5404(13) 0.0141(7) 0.088 Uiso 0.286(8) 1 d PD A 2
N6 N 0.3164(5) 0.9424(5) -0.02648(16) 0.0643(14) Uani 1 1 d . G .
C1 C 0.1359(5) 0.9397(5) 0.17274(16) 0.0394(12) Uani 1 1 d . G .
C2 C 0.0058(5) 1.0031(5) 0.15880(18) 0.0454(13) Uani 1 1 d . . .
H2 H -0.0514 0.9977 0.1281 0.054 Uiso 1 1 calc R G .
C3 C -0.0196(5) 1.0720(5) 0.19771(16) 0.0403(12) Uani 1 1 d . G .
H3 H -0.0983 1.1232 0.1994 0.048 Uiso 1 1 calc R . .
C4 C 0.0957(5) 1.0529(4) 0.23625(16) 0.0361(11) Uani 1 1 d . G .
C5 C 0.1139(5) 1.1144(5) 0.28192(16) 0.0390(12) Uani 1 1 d . . .
C6 C 0.2364(5) 1.1110(5) 0.31750(17) 0.0484(13) Uani 1 1 d . B .
C7 C 0.2527(7) 1.1718(7) 0.3638(2) 0.079(2) Uani 1 1 d . . .
H7 H 0.1854 1.2217 0.3764 0.095 Uiso 0.9255(16) 1 calc PR B 1
Br7 Br 0.1399(10) 1.2703(9) 0.3983(4) 0.079 Uiso 0.0745(16) 1 d P B 2
C8 C 0.3853(7) 1.1443(8) 0.3871(2) 0.090(3) Uani 1 1 d . B .
H8 H 0.4276 1.1738 0.4184 0.108 Uiso 0.9733(17) 1 calc PR C 1
Br8 Br 0.492(3) 1.284(3) 0.4329(11) 0.090 Uiso 0.0267(17) 1 d P B 2
C9 C 0.4465(5) 1.0631(6) 0.35511(18) 0.0545(15) Uani 1 1 d . B .
C10 C 0.5772(5) 1.0040(6) 0.36668(18) 0.0572(16) Uani 1 1 d . . .
C11 C 0.6404(5) 0.9222(5) 0.33620(17) 0.0464(13) Uani 1 1 d . F .
C12 C 0.7682(5) 0.8569(5) 0.35021(19) 0.0520(14) Uani 1 1 d . . .
H12 H 0.8249 0.8621 0.3810 0.062 Uiso 1 1 calc R F .
C13 C 0.7935(5) 0.7870(5) 0.31200(17) 0.0458(13) Uani 1 1 d . F .
H13 H 0.8707 0.7335 0.3107 0.055 Uiso 1 1 calc R . .
C14 C 0.6795(5) 0.8093(5) 0.27303(16) 0.0381(11) Uani 1 1 d . F .
C15 C 0.6627(5) 0.7488(5) 0.22679(17) 0.0397(12) Uani 1 1 d . . .
C16 C 0.5418(5) 0.7562(5) 0.19107(17) 0.0425(12) Uani 1 1 d . D .
C17 C 0.5278(6) 0.6994(6) 0.14356(18) 0.0587(16) Uani 1 1 d . . .
H17 H 0.5965 0.6514 0.1309 0.070 Uiso 0.9745(14) 1 calc PR D 1
Br17 Br 0.596(2) 0.556(2) 0.1110(8) 0.059 Uiso 0.0255(14) 1 d P D 2
C18 C 0.3996(6) 0.7264(6) 0.12019(19) 0.0571(16) Uani 1 1 d . D .
H18 H 0.3602 0.6994 0.0884 0.069 Uiso 0.9401(13) 1 calc PR E 1
Br18 Br 0.2932(10) 0.5877(9) 0.0755(3) 0.057 Uiso 0.0599(13) 1 d P . 2
C19 C 0.3332(5) 0.8045(5) 0.15271(16) 0.0438(12) Uani 1 1 d . D .
C20 C 0.2003(5) 0.8609(5) 0.14148(16) 0.0414(12) Uani 1 1 d . . .
C21 C 0.1233(5) 0.8357(5) 0.09109(17) 0.0425(12) Uani 1 1 d . G .
C22 C -0.0024(6) 0.7681(5) 0.08229(19) 0.0516(14) Uani 1 1 d . . .
H22 H -0.0393 0.7369 0.1085 0.062 Uiso 1 1 calc R G .
C23 C -0.0770(6) 0.7443(5) 0.03591(19) 0.0554(15) Uani 1 1 d . A .
C24 C -0.0207(6) 0.7952(6) -0.00089(18) 0.0551(15) Uani 1 1 d . . .
C25 C 0.1060(6) 0.8606(5) 0.00526(17) 0.0488(14) Uani 1 1 d . G .
C26 C 0.1759(6) 0.8818(5) 0.05238(17) 0.0465(13) Uani 1 1 d . . .
H26 H 0.2615 0.9290 0.0581 0.056 Uiso 1 1 calc R G .
C27 C -0.2101(7) 0.6681(7) 0.0268(2) 0.087(2) Uani 1 1 d D . .
H27A H -0.2893 0.7260 0.0261 0.104 Uiso 0.714(8) 1 calc PR A 1
H27B H -0.2183 0.6266 -0.0056 0.104 Uiso 0.714(8) 1 calc PR A 1
H27C H -0.2532 0.6781 0.0560 0.104 Uiso 0.286(8) 1 calc PR A 2
H27D H -0.2736 0.7082 0.0011 0.104 Uiso 0.286(8) 1 calc PR A 2
C28A C -0.3706(10) 0.5232(10) 0.0511(4) 0.104(4) Uiso 0.714(8) 1 d PD A 1
H28A H -0.3793 0.4598 0.0742 0.156 Uiso 0.714(8) 1 calc PR A 1
H28B H -0.3922 0.4850 0.0185 0.156 Uiso 0.714(8) 1 calc PR A 1
H28C H -0.4365 0.5903 0.0548 0.156 Uiso 0.714(8) 1 calc PR A 1
C28B C -0.355(2) 0.4931(18) -0.0029(10) 0.104 Uiso 0.286(8) 1 d PD . 2
H28D H -0.3532 0.4021 -0.0080 0.156 Uiso 0.286(8) 1 calc PR A 2
H28E H -0.3918 0.5304 -0.0331 0.156 Uiso 0.286(8) 1 calc PR A 2
H28F H -0.4147 0.5146 0.0209 0.156 Uiso 0.286(8) 1 calc PR A 2
C29A C -0.1256(11) 0.4823(9) 0.0672(4) 0.087(4) Uiso 0.714(8) 1 d PD A 1
H29A H -0.1502 0.4256 0.0908 0.130 Uiso 0.714(8) 1 calc PR A 1
H29B H -0.0336 0.5218 0.0793 0.130 Uiso 0.714(8) 1 calc PR A 1
H29C H -0.1220 0.4350 0.0370 0.130 Uiso 0.714(8) 1 calc PR A 1
C29B C -0.135(3) 0.4685(17) 0.0501(10) 0.087 Uiso 0.286(8) 1 d PD A 2
H29D H -0.1461 0.3795 0.0402 0.130 Uiso 0.286(8) 1 calc PR A 2
H29E H -0.1693 0.4835 0.0805 0.130 Uiso 0.286(8) 1 calc PR A 2
H29F H -0.0355 0.4933 0.0541 0.130 Uiso 0.286(8) 1 calc PR A 2
C30 C 0.1650(6) 0.9122(6) -0.03593(19) 0.0626(17) Uani 1 1 d . . .
H30A H 0.1461 0.8505 -0.0635 0.075 Uiso 1 1 calc R G .
H30B H 0.1140 0.9889 -0.0454 0.075 Uiso 1 1 calc R . .
C31 C 0.3527(7) 1.0155(7) -0.0654(2) 0.0731(18) Uani 1 1 d . . .
H31A H 0.3252 0.9680 -0.0961 0.110 Uiso 1 1 calc R G .
H31B H 0.4542 1.0327 -0.0600 0.110 Uiso 1 1 calc R . .
H31C H 0.3028 1.0946 -0.0662 0.110 Uiso 1 1 calc R . .
C32 C 0.3966(7) 0.8285(7) -0.0244(2) 0.0758(19) Uani 1 1 d . . .
H32A H 0.3671 0.7764 -0.0539 0.114 Uiso 1 1 calc R G .
H32B H 0.3799 0.7825 0.0032 0.114 Uiso 1 1 calc R . .
H32C H 0.4969 0.8497 -0.0213 0.114 Uiso 1 1 calc R . .
C33 C -0.0044(5) 1.1936(5) 0.29311(16) 0.0406(12) Uani 1 1 d . G .
C34 C -0.1351(6) 1.1414(5) 0.2927(2) 0.0551(15) Uani 1 1 d . . .
H34 H -0.1496 1.0541 0.2858 0.066 Uiso 1 1 calc R G .
C35 C -0.2469(6) 1.2139(6) 0.3023(2) 0.0641(17) Uani 1 1 d . G .
H35 H -0.3369 1.1753 0.3005 0.077 Uiso 1 1 calc R . .
C36 C -0.2306(6) 1.3379(6) 0.3139(2) 0.0587(16) Uani 1 1 d . . .
C37 C -0.1005(7) 1.3912(6) 0.3142(2) 0.0715(19) Uani 1 1 d . G .
H37 H -0.0866 1.4784 0.3215 0.086 Uiso 1 1 calc R . .
C38 C 0.0116(6) 1.3203(6) 0.3040(2) 0.0655(17) Uani 1 1 d . . .
H38 H 0.1006 1.3598 0.3047 0.079 Uiso 1 1 calc R G .
C39 C -0.3539(7) 1.4189(7) 0.3245(3) 0.086(2) Uani 1 1 d . G .
H39A H -0.3563 1.4949 0.3065 0.130 Uiso 1 1 calc R . .
H39B H -0.3414 1.4418 0.3588 0.130 Uiso 1 1 calc R . .
H39C H -0.4425 1.3716 0.3149 0.130 Uiso 1 1 calc R . .
C40A C 0.6698(10) 1.0509(10) 0.4138(4) 0.038(3) Uiso 0.537(6) 1 d P F 1
C40B C 0.6451(12) 1.0048(13) 0.4188(4) 0.038 Uiso 0.463(6) 1 d P F 2
C41A C 0.6196(14) 1.0204(13) 0.4542(5) 0.075(4) Uiso 0.537(6) 1 d P F 1
H41A H 0.5323 0.9767 0.4518 0.090 Uiso 0.537(6) 1 calc PR F 1
C41B C 0.6503(15) 0.9204(16) 0.4515(5) 0.075 Uiso 0.463(6) 1 d P F 2
H41B H 0.6007 0.8430 0.4435 0.090 Uiso 0.463(6) 1 calc PR F 2
C42A C 0.6986(17) 1.0545(14) 0.4994(6) 0.089(4) Uiso 0.537(6) 1 d P F 1
H42A H 0.6572 1.0430 0.5270 0.107 Uiso 0.537(6) 1 calc PR F 1
C42B C 0.7290(17) 0.9425(17) 0.4989(6) 0.089 Uiso 0.463(6) 1 d P F 2
H42B H 0.7259 0.8796 0.5212 0.107 Uiso 0.463(6) 1 calc PR F 2
C43A C 0.8249(13) 1.1007(14) 0.5049(5) 0.063(3) Uiso 0.537(6) 1 d P F 1
C43B C 0.7997(17) 1.0372(16) 0.5125(5) 0.063 Uiso 0.463(6) 1 d P F 2
C44A C 0.8741(15) 1.1351(12) 0.4655(5) 0.074(4) Uiso 0.537(6) 1 d P F 1
H44A H 0.9626 1.1771 0.4684 0.088 Uiso 0.537(6) 1 calc PR F 1
C44B C 0.7928(17) 1.1430(16) 0.4835(6) 0.074 Uiso 0.463(6) 1 d P F 2
H44B H 0.8364 1.2213 0.4947 0.088 Uiso 0.463(6) 1 calc PR F 2
C45A C 0.7927(12) 1.1081(10) 0.4198(4) 0.053(3) Uiso 0.537(6) 1 d P F 1
H45A H 0.8287 1.1324 0.3923 0.064 Uiso 0.537(6) 1 calc PR F 1
C45B C 0.7122(13) 1.1205(13) 0.4347(5) 0.053 Uiso 0.463(6) 1 d P F 2
H45B H 0.7054 1.1864 0.4133 0.064 Uiso 0.463(6) 1 calc PR F 2
C46A C 0.9102(15) 1.1331(15) 0.5553(5) 0.088(4) Uiso 0.537(6) 1 d P F 1
H46A H 0.8635 1.1995 0.5713 0.132 Uiso 0.537(6) 1 calc PR F 1
H46B H 1.0051 1.1616 0.5523 0.132 Uiso 0.537(6) 1 calc PR F 1
H46C H 0.9161 1.0587 0.5742 0.132 Uiso 0.537(6) 1 calc PR F 1
C46B C 0.8916(19) 1.0452(18) 0.5653(6) 0.088 Uiso 0.463(6) 1 d P F 2
H46D H 0.8799 0.9672 0.5809 0.132 Uiso 0.463(6) 1 calc PR F 2
H46E H 0.8601 1.1152 0.5841 0.132 Uiso 0.463(6) 1 calc PR F 2
H46F H 0.9909 1.0581 0.5630 0.132 Uiso 0.463(6) 1 calc PR F 2
C47 C 0.7808(5) 0.6699(5) 0.21573(16) 0.0393(12) Uani 1 1 d . G .
C48 C 0.7635(5) 0.5448(5) 0.2044(2) 0.0545(14) Uani 1 1 d . . .
H48 H 0.6738 0.5064 0.2034 0.065 Uiso 1 1 calc R G .
C49 C 0.8741(6) 0.4725(5) 0.1943(2) 0.0635(16) Uani 1 1 d . G .
H49 H 0.8583 0.3857 0.1865 0.076 Uiso 1 1 calc R . .
C50 C 1.0069(6) 0.5239(6) 0.19528(19) 0.0526(15) Uani 1 1 d . . .
C51 C 1.0251(5) 0.6498(6) 0.20670(19) 0.0516(14) Uani 1 1 d . G .
H51 H 1.1152 0.6877 0.2079 0.062 Uiso 1 1 calc R . .
C52 C 0.9134(5) 0.7232(5) 0.21652(18) 0.0467(13) Uani 1 1 d . . .
H52 H 0.9283 0.8103 0.2238 0.056 Uiso 1 1 calc R G .
C53 C 1.1271(7) 0.4432(7) 0.1841(2) 0.078(2) Uani 1 1 d . G .
H53A H 1.1904 0.4277 0.2139 0.118 Uiso 1 1 calc R . .
H53B H 1.1790 0.4865 0.1626 0.118 Uiso 1 1 calc R . .
H53C H 1.0892 0.3634 0.1686 0.118 Uiso 1 1 calc R . .
C54A C 0.2075(9) 0.7756(8) 0.3209(3) 0.054(3) Uiso 0.698(12) 1 d PD G 1
H54A H 0.1189 0.8112 0.3049 0.064 Uiso 0.698(12) 1 calc PR G 1
H54B H 0.2439 0.8286 0.3500 0.064 Uiso 0.698(12) 1 calc PR G 1
C54B C 0.236(3) 0.797(2) 0.3293(7) 0.054 Uiso 0.302(12) 1 d PD G 2
H54C H 0.1371 0.8162 0.3176 0.064 Uiso 0.302(12) 1 calc PR G 2
H54D H 0.2814 0.8692 0.3492 0.064 Uiso 0.302(12) 1 calc PR G 2
C55A C 0.1835(10) 0.6470(8) 0.3334(4) 0.064(3) Uiso 0.698(12) 1 d PD G 1
H55A H 0.0958 0.6115 0.3140 0.077 Uiso 0.698(12) 1 calc PR G 1
H55B H 0.1756 0.6444 0.3677 0.077 Uiso 0.698(12) 1 calc PR G 1
C55B C 0.244(2) 0.6842(18) 0.3579(8) 0.064 Uiso 0.302(12) 1 d PD G 2
H55C H 0.1534 0.6374 0.3520 0.077 Uiso 0.302(12) 1 calc PR G 2
H55D H 0.2685 0.7077 0.3925 0.077 Uiso 0.302(12) 1 calc PR G 2
C56A C 0.3066(11) 0.5756(10) 0.3230(4) 0.078(3) Uiso 0.698(12) 1 d PD G 1
H56A H 0.3626 0.5483 0.3530 0.094 Uiso 0.698(12) 1 calc PR G 1
H56B H 0.2755 0.5007 0.3019 0.094 Uiso 0.698(12) 1 calc PR G 1
C56B C 0.356(3) 0.608(2) 0.3415(8) 0.078 Uiso 0.302(12) 1 d PD G 2
H56C H 0.3343 0.5183 0.3429 0.094 Uiso 0.302(12) 1 calc PR G 2
H56D H 0.4475 0.6279 0.3623 0.094 Uiso 0.302(12) 1 calc PR G 2
C57A C 0.3914(9) 0.6604(8) 0.2990(4) 0.056(3) Uiso 0.698(12) 1 d PD G 1
H57A H 0.4814 0.6831 0.3201 0.067 Uiso 0.698(12) 1 calc PR G 1
H57B H 0.4122 0.6197 0.2690 0.067 Uiso 0.698(12) 1 calc PR G 1
C57B C 0.363(3) 0.6405(16) 0.2904(8) 0.056 Uiso 0.302(12) 1 d PD G 2
H57C H 0.4604 0.6378 0.2838 0.067 Uiso 0.302(12) 1 calc PR G 2
H57D H 0.3024 0.5831 0.2671 0.067 Uiso 0.302(12) 1 calc PR G 2
C58 C 0.3861(7) 1.2072(6) 0.2108(3) 0.079(2) Uani 1 1 d . G .
H58A H 0.3840 1.2562 0.2412 0.095 Uiso 1 1 calc R . .
H58B H 0.2882 1.1857 0.1958 0.095 Uiso 1 1 calc R . .
C59 C 0.4541(7) 1.2804(8) 0.1789(3) 0.094(2) Uani 1 1 d . . .
H59A H 0.4731 1.3671 0.1923 0.113 Uiso 1 1 calc R G .
H59B H 0.3941 1.2826 0.1471 0.113 Uiso 1 1 calc R . .
C60 C 0.5870(9) 1.2165(7) 0.1750(3) 0.106(3) Uani 1 1 d . G .
H60A H 0.6661 1.2557 0.1979 0.127 Uiso 1 1 calc R . .
H60B H 0.6089 1.2197 0.1422 0.127 Uiso 1 1 calc R . .
C61 C 0.5614(7) 1.0853(6) 0.1869(2) 0.0708(18) Uani 1 1 d . G .
H61A H 0.5206 1.0339 0.1578 0.085 Uiso 1 1 calc R . .
H61B H 0.6497 1.0472 0.2018 0.085 Uiso 1 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'
Br Br -0.2901 2.4595 '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'
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'
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
N3 Mg1 N2 90.56(15) . .
N3 Mg1 N4 89.42(15) . .
N2 Mg1 N4 179.31(18) . .
N3 Mg1 N1 179.58(18) . .
N2 Mg1 N1 89.68(15) . .
N4 Mg1 N1 90.34(15) . .
N3 Mg1 O1 87.81(15) . .
N2 Mg1 O1 88.96(15) . .
N4 Mg1 O1 91.73(15) . .
N1 Mg1 O1 91.85(15) . .
N3 Mg1 O2 93.01(16) . .
N2 Mg1 O2 90.30(16) . .
N4 Mg1 O2 89.01(15) . .
N1 Mg1 O2 87.33(15) . .
O1 Mg1 O2 178.90(14) . .
C57A O1 C54A 107.8(6) . .
C57A O1 C54B 107.7(9) . .
C54A O1 C57B 105.9(9) . .
C54B O1 C57B 110.2(11) . .
C57A O1 Mg1 122.3(4) . .
C54A O1 Mg1 125.4(4) . .
C54B O1 Mg1 117.4(9) . .
C57B O1 Mg1 128.2(9) . .
C58 O2 C61 107.8(4) . .
C58 O2 Mg1 124.8(3) . .
C61 O2 Mg1 122.6(3) . .
C1 N1 C4 107.2(4) . .
C1 N1 Mg1 125.3(3) . .
C4 N1 Mg1 125.9(3) . .
C9 N2 C6 107.1(4) . .
C9 N2 Mg1 125.6(3) . .
C6 N2 Mg1 127.1(3) . .
C14 N3 C11 106.4(4) . .
C14 N3 Mg1 126.6(3) . .
C11 N3 Mg1 125.4(3) . .
C16 N4 C19 107.0(4) . .
C16 N4 Mg1 126.7(3) . .
C19 N4 Mg1 126.1(3) . .
C29A N5A C27 118.5(8) . .
C29A N5A C28A 112.8(8) . .
C27 N5A C28A 111.3(7) . .
C27 N5B C29B 112.9(13) . .
C27 N5B C28B 112.6(12) . .
C29B N5B C28B 114.4(13) . .
C32 N6 C30 110.2(5) . .
C32 N6 C31 108.7(5) . .
C30 N6 C31 109.2(5) . .
N1 C1 C20 126.0(4) . .
N1 C1 C2 109.6(4) . .
C20 C1 C2 124.4(4) . .
C3 C2 C1 107.2(4) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.3(4) . .
C2 C3 H3 126.3 . .
C4 C3 H3 126.3 . .
N1 C4 C5 126.1(4) . .
N1 C4 C3 108.7(4) . .
C5 C4 C3 125.2(4) . .
C4 C5 C6 125.6(4) . .
C4 C5 C33 116.8(4) . .
C6 C5 C33 117.6(4) . .
N2 C6 C7 109.7(4) . .
N2 C6 C5 125.1(4) . .
C7 C6 C5 125.2(5) . .
C8 C7 C6 106.9(5) . .
C8 C7 Br7 117.2(5) . .
C6 C7 Br7 135.9(5) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 106.8(5) . .
C7 C8 Br8 116.8(10) . .
C9 C8 Br8 125.6(10) . .
C7 C8 H8 126.6 . .
C9 C8 H8 126.6 . .
N2 C9 C10 125.5(5) . .
N2 C9 C8 109.4(4) . .
C10 C9 C8 125.0(5) . .
C11 C10 C9 126.6(5) . .
C11 C10 C40B 114.0(6) . .
C9 C10 C40B 118.2(6) . .
C11 C10 C40A 116.6(5) . .
C9 C10 C40A 116.0(6) . .
N3 C11 C10 125.2(4) . .
N3 C11 C12 109.7(4) . .
C10 C11 C12 125.0(4) . .
C13 C12 C11 107.9(5) . .
C13 C12 H12 126.1 . .
C11 C12 H12 126.1 . .
C12 C13 C14 106.5(4) . .
C12 C13 H13 126.7 . .
C14 C13 H13 126.7 . .
N3 C14 C15 125.7(4) . .
N3 C14 C13 109.5(4) . .
C15 C14 C13 124.7(4) . .
C14 C15 C16 124.9(4) . .
C14 C15 C47 116.8(4) . .
C16 C15 C47 118.3(4) . .
N4 C16 C15 126.0(4) . .
N4 C16 C17 109.3(4) . .
C15 C16 C17 124.6(4) . .
C18 C17 C16 107.6(4) . .
C18 C17 Br17 108.6(8) . .
C16 C17 Br17 138.9(8) . .
C18 C17 H17 126.2 . .
C16 C17 H17 126.2 . .
C17 C18 C19 107.1(5) . .
C17 C18 Br18 117.1(5) . .
C19 C18 Br18 122.8(5) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
C18 Br18 C28B 126.1(6) . 2_565
N4 C19 C20 125.2(4) . .
N4 C19 C18 109.0(4) . .
C20 C19 C18 125.8(4) . .
C1 C20 C19 126.1(4) . .
C1 C20 C21 117.7(4) . .
C19 C20 C21 116.1(4) . .
C22 C21 C26 118.5(5) . .
C22 C21 C20 120.8(5) . .
C26 C21 C20 120.7(5) . .
C21 C22 C23 122.1(5) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 116.5(5) . .
C24 C23 C27 121.9(5) . .
C22 C23 C27 121.6(5) . .
C25 C24 C23 124.3(5) . .
C25 C24 Br1 117.5(4) . .
C23 C24 Br1 118.2(4) . .
C24 C25 C26 116.7(5) . .
C24 C25 C30 122.6(5) . .
C26 C25 C30 120.7(5) . .
C21 C26 C25 121.8(5) . .
C21 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
N5B C27 N5A 57.1(9) . .
N5B C27 C23 122.8(9) . .
N5A C27 C23 117.6(5) . .
N5B C27 H27A 128.5 . .
N5A C27 H27A 107.9 . .
C23 C27 H27A 107.9 . .
N5B C27 H27B 51.6 . .
N5A C27 H27B 107.9 . .
C23 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
N5B C27 H27C 106.6 . .
N5A C27 H27C 52.9 . .
C23 C27 H27C 106.6 . .
H27A C27 H27C 62.6 . .
H27B C27 H27C 145.4 . .
N5B C27 H27D 106.6 . .
N5A C27 H27D 134.7 . .
C23 C27 H27D 106.6 . .
H27A C27 H27D 45.4 . .
H27B C27 H27D 64.4 . .
H27C C27 H27D 106.6 . .
N5A C28A H28A 109.5 . .
N5A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
N5A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
N5B C28B Br18 92.2(15) . 2_565
N5B C28B H28D 109.5 . .
Br18 C28B H28D 62.4 2_565 .
N5B C28B H28E 109.5 . .
Br18 C28B H28E 59.7 2_565 .
H28D C28B H28E 109.5 . .
N5B C28B H28F 109.5 . .
Br18 C28B H28F 158.3 2_565 .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
N5A C29A H29A 109.5 . .
N5A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
N5A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
N5B C29B H29D 109.5 . .
N5B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
N5B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
N6 C30 C25 115.5(4) . .
N6 C30 H30A 108.4 . .
C25 C30 H30A 108.4 . .
N6 C30 H30B 108.4 . .
C25 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
N6 C31 H31A 109.5 . .
N6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N6 C32 H32A 109.5 . .
N6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 117.1(5) . .
C34 C33 C5 120.5(5) . .
C38 C33 C5 122.5(5) . .
C33 C34 C35 121.3(5) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 121.7(6) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 C36 C37 117.5(5) . .
C35 C36 C39 122.0(6) . .
C37 C36 C39 120.4(6) . .
C36 C37 C38 121.4(6) . .
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C33 C38 C37 121.1(6) . .
C33 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45A C40A C41A 117.0(11) . .
C45A C40A C10 128.3(9) . .
C41A C40A C10 114.5(9) . .
C41B C40B C45B 115.6(12) . .
C41B C40B C10 132.6(12) . .
C45B C40B C10 111.8(11) . .
C40A C41A C42A 119.4(12) . .
C40A C41A H41A 120.3 . .
C42A C41A H41A 120.3 . .
C40B C41B C42B 121.7(15) . .
C40B C41B H41B 119.1 . .
C42B C41B H41B 119.1 . .
C43A C42A C41A 123.0(14) . .
C43A C42A H42A 118.5 . .
C41A C42A H42A 118.5 . .
C43B C42B C41B 124.3(17) . .
C43B C42B H42B 117.8 . .
C41B C42B H42B 117.8 . .
C42A C43A C44A 117.8(14) . .
C42A C43A C46A 121.4(13) . .
C44A C43A C46A 120.3(12) . .
C42B C43B C44B 120.8(16) . .
C42B C43B C46B 119.0(16) . .
C44B C43B C46B 120.0(15) . .
C43A C44A C45A 119.5(12) . .
C43A C44A H44A 120.3 . .
C45A C44A H44A 120.3 . .
C43B C44B C45B 114.5(13) . .
C43B C44B H44B 122.8 . .
C45B C44B H44B 122.8 . .
C40A C45A C44A 122.7(11) . .
C40A C45A H45A 118.6 . .
C44A C45A H45A 118.6 . .
C40B C45B C44B 122.3(12) . .
C40B C45B H45B 118.8 . .
C44B C45B H45B 118.8 . .
C43B C46B H46D 109.5 . .
C43B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C43B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C48 C47 C52 117.7(5) . .
C48 C47 C15 122.0(5) . .
C52 C47 C15 120.3(5) . .
C47 C48 C49 121.5(5) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C50 C49 C48 121.6(5) . .
C50 C49 H49 119.2 . .
C48 C49 H49 119.2 . .
C51 C50 C49 117.3(5) . .
C51 C50 C53 121.8(6) . .
C49 C50 C53 120.9(6) . .
C50 C51 C52 121.3(5) . .
C50 C51 H51 119.4 . .
C52 C51 H51 119.4 . .
C47 C52 C51 120.7(5) . .
C47 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O1 C54A C55A 106.5(7) . .
O1 C54A H54A 110.4 . .
C55A C54A H54A 110.4 . .
O1 C54A H54B 110.4 . .
C55A C54A H54B 110.4 . .
H54A C54A H54B 108.6 . .
O1 C54B C55B 107.6(14) . .
O1 C54B H54C 110.2 . .
C55B C54B H54C 110.2 . .
O1 C54B H54D 110.2 . .
C55B C54B H54D 110.2 . .
H54C C54B H54D 108.5 . .
C54A C55A C56A 106.2(7) . .
C54A C55A H55A 110.5 . .
C56A C55A H55A 110.5 . .
C54A C55A H55B 110.5 . .
C56A C55A H55B 110.5 . .
H55A C55A H55B 108.7 . .
C54B C55B C56B 105.0(16) . .
C54B C55B H55C 110.7 . .
C56B C55B H55C 110.7 . .
C54B C55B H55D 110.7 . .
C56B C55B H55D 110.7 . .
H55C C55B H55D 108.8 . .
C57A C56A C55A 106.7(8) . .
C57A C56A H56A 110.4 . .
C55A C56A H56A 110.4 . .
C57A C56A H56B 110.4 . .
C55A C56A H56B 110.4 . .
H56A C56A H56B 108.6 . .
C55B C56B C57B 107.4(16) . .
C55B C56B H56C 110.2 . .
C57B C56B H56C 110.2 . .
C55B C56B H56D 110.2 . .
C57B C56B H56D 110.2 . .
H56C C56B H56D 108.5 . .
O1 C57A C56A 106.6(7) . .
O1 C57A H57A 110.4 . .
C56A C57A H57A 110.4 . .
O1 C57A H57B 110.4 . .
C56A C57A H57B 110.4 . .
H57A C57A H57B 108.6 . .
O1 C57B C56B 102.2(14) . .
O1 C57B H57C 111.3 . .
C56B C57B H57C 111.3 . .
O1 C57B H57D 111.3 . .
C56B C57B H57D 111.3 . .
H57C C57B H57D 109.2 . .
O2 C58 C59 108.6(5) . .
O2 C58 H58A 110.0 . .
C59 C58 H58A 110.0 . .
O2 C58 H58B 110.0 . .
C59 C58 H58B 110.0 . .
H58A C58 H58B 108.4 . .
C58 C59 C60 105.5(6) . .
C58 C59 H59A 110.6 . .
C60 C59 H59A 110.6 . .
C58 C59 H59B 110.6 . .
C60 C59 H59B 110.6 . .
H59A C59 H59B 108.8 . .
C59 C60 C61 104.7(6) . .
C59 C60 H60A 110.8 . .
C61 C60 H60A 110.8 . .
C59 C60 H60B 110.8 . .
C61 C60 H60B 110.8 . .
H60A C60 H60B 108.9 . .
O2 C61 C60 104.3(5) . .
O2 C61 H61A 110.9 . .
C60 C61 H61A 110.9 . .
O2 C61 H61B 110.9 . .
C60 C61 H61B 110.9 . .
H61A C61 H61B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C24 1.933(5) .
Mg1 N3 2.074(4) .
Mg1 N2 2.076(4) .
Mg1 N4 2.076(4) .
Mg1 N1 2.077(4) .
Mg1 O1 2.220(4) .
Mg1 O2 2.224(4) .
O1 C57A 1.438(8) .
O1 C54A 1.441(8) .
O1 C54B 1.457(13) .
O1 C57B 1.486(14) .
O2 C58 1.428(7) .
O2 C61 1.443(6) .
N1 C1 1.366(6) .
N1 C4 1.383(6) .
N2 C9 1.372(6) .
N2 C6 1.375(6) .
N3 C14 1.373(6) .
N3 C11 1.373(6) .
N4 C16 1.372(6) .
N4 C19 1.373(6) .
N5A C29A 1.402(9) .
N5A C27 1.427(9) .
N5A C28A 1.461(10) .
N5B C27 1.396(13) .
N5B C29B 1.434(14) .
N5B C28B 1.438(14) .
N6 C32 1.452(8) .
N6 C30 1.471(8) .
N6 C31 1.472(8) .
C1 C20 1.417(7) .
C1 C2 1.443(6) .
C2 C3 1.355(7) .
C2 H2 0.9500 .
C3 C4 1.450(6) .
C3 H3 0.9500 .
C4 C5 1.408(6) .
C5 C6 1.424(6) .
C5 C33 1.498(6) .
C6 C7 1.422(7) .
C7 C8 1.382(8) .
C7 Br7 1.880(11) .
C7 H7 0.9500 .
C8 C9 1.430(8) .
C8 Br8 2.08(3) .
C8 H8 0.9500 .
C9 C10 1.417(7) .
C10 C11 1.415(7) .
C10 C40B 1.515(13) .
C10 C40A 1.538(11) .
C11 C12 1.435(7) .
C12 C13 1.345(7) .
C12 H12 0.9500 .
C13 C14 1.457(6) .
C13 H13 0.9500 .
C14 C15 1.418(7) .
C15 C16 1.419(6) .
C15 C47 1.494(6) .
C16 C17 1.436(7) .
C17 C18 1.346(7) .
C17 Br17 1.93(2) .
C17 H17 0.9500 .
C18 C19 1.448(7) .
C18 Br18 2.053(11) .
C18 H18 0.9500 .
Br18 C28B 2.36(3) 2_565
C19 C20 1.420(7) .
C20 C21 1.508(6) .
C21 C22 1.385(7) .
C21 C26 1.392(7) .
C22 C23 1.401(7) .
C22 H22 0.9500 .
C23 C24 1.385(8) .
C23 C27 1.492(8) .
C24 C25 1.383(8) .
C25 C26 1.401(7) .
C25 C30 1.507(8) .
C26 H26 0.9500 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 H27C 0.9900 .
C27 H27D 0.9900 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C28B Br18 2.36(3) 2_565
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.371(7) .
C33 C38 1.379(8) .
C34 C35 1.393(7) .
C34 H34 0.9500 .
C35 C36 1.355(8) .
C35 H35 0.9500 .
C36 C37 1.372(8) .
C36 C39 1.543(8) .
C37 C38 1.391(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40A C45A 1.310(14) .
C40A C41A 1.369(17) .
C40B C41B 1.323(19) .
C40B C45B 1.410(19) .
C41A C42A 1.406(18) .
C41A H41A 0.9500 .
C41B C42B 1.44(2) .
C41B H41B 0.9500 .
C42A C43A 1.292(19) .
C42A H42A 0.9500 .
C42B C43B 1.22(2) .
C42B H42B 0.9500 .
C43A C44A 1.352(18) .
C43A C46A 1.549(18) .
C43B C44B 1.43(2) .
C43B C46B 1.61(2) .
C44A C45A 1.414(15) .
C44A H44A 0.9500 .
C44B C45B 1.48(2) .
C44B H44B 0.9500 .
C45A H45A 0.9500 .
C45B H45B 0.9500 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47 C48 1.365(7) .
C47 C52 1.391(7) .
C48 C49 1.386(8) .
C48 H48 0.9500 .
C49 C50 1.384(8) .
C49 H49 0.9500 .
C50 C51 1.375(8) .
C50 C53 1.522(7) .
C51 C52 1.400(7) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54A C55A 1.465(10) .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C54B C55B 1.480(15) .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
C55A C56A 1.485(10) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
C55B C56B 1.482(14) .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
C56A C57A 1.478(10) .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C56B C57B 1.519(15) .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
C57A H57A 0.9900 .
C57A H57B 0.9900 .
C57B H57C 0.9900 .
C57B H57D 0.9900 .
C58 C59 1.455(9) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.480(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.489(10) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
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_4
N3 Mg1 O1 C57A -32.7(5) .
N2 Mg1 O1 C57A -123.3(5) .
N4 Mg1 O1 C57A 56.6(5) .
N1 Mg1 O1 C57A 147.0(5) .
N3 Mg1 O1 C54A 120.2(5) .
N2 Mg1 O1 C54A 29.6(5) .
N4 Mg1 O1 C54A -150.4(5) .
N1 Mg1 O1 C54A -60.0(5) .
N3 Mg1 O1 C54B 104.4(12) .
N2 Mg1 O1 C54B 13.8(12) .
N4 Mg1 O1 C54B -166.2(12) .
N1 Mg1 O1 C54B -75.8(12) .
N3 Mg1 O1 C57B -50.0(14) .
N2 Mg1 O1 C57B -140.6(14) .
N4 Mg1 O1 C57B 39.4(14) .
N1 Mg1 O1 C57B 129.8(14) .
N3 Mg1 O2 C58 -145.6(5) .
N2 Mg1 O2 C58 -55.0(5) .
N4 Mg1 O2 C58 125.1(5) .
N1 Mg1 O2 C58 34.7(5) .
N3 Mg1 O2 C61 62.0(4) .
N2 Mg1 O2 C61 152.6(4) .
N4 Mg1 O2 C61 -27.3(4) .
N1 Mg1 O2 C61 -117.7(4) .
N2 Mg1 N1 C1 168.9(4) .
N4 Mg1 N1 C1 -10.4(4) .
O1 Mg1 N1 C1 -102.2(4) .
O2 Mg1 N1 C1 78.6(4) .
N2 Mg1 N1 C4 5.1(4) .
N4 Mg1 N1 C4 -174.3(4) .
O1 Mg1 N1 C4 94.0(4) .
O2 Mg1 N1 C4 -85.3(4) .
N3 Mg1 N2 C9 -4.5(5) .
N1 Mg1 N2 C9 175.2(4) .
O1 Mg1 N2 C9 83.3(4) .
O2 Mg1 N2 C9 -97.5(4) .
N3 Mg1 N2 C6 -179.5(4) .
N1 Mg1 N2 C6 0.1(4) .
O1 Mg1 N2 C6 -91.7(4) .
O2 Mg1 N2 C6 87.4(4) .
N2 Mg1 N3 C14 174.8(4) .
N4 Mg1 N3 C14 -5.9(4) .
O1 Mg1 N3 C14 85.8(4) .
O2 Mg1 N3 C14 -94.9(4) .
N2 Mg1 N3 C11 10.8(4) .
N4 Mg1 N3 C11 -169.9(4) .
O1 Mg1 N3 C11 -78.1(4) .
O2 Mg1 N3 C11 101.2(4) .
N3 Mg1 N4 C16 -1.1(4) .
N1 Mg1 N4 C16 179.3(4) .
O1 Mg1 N4 C16 -88.9(4) .
O2 Mg1 N4 C16 92.0(4) .
N3 Mg1 N4 C19 -173.9(4) .
N1 Mg1 N4 C19 6.4(4) .
O1 Mg1 N4 C19 98.3(4) .
O2 Mg1 N4 C19 -80.9(4) .
C4 N1 C1 C20 177.3(5) .
Mg1 N1 C1 C20 10.9(7) .
C4 N1 C1 C2 -1.4(5) .
Mg1 N1 C1 C2 -167.8(3) .
N1 C1 C2 C3 0.5(6) .
C20 C1 C2 C3 -178.2(5) .
C1 C2 C3 C4 0.6(6) .
C1 N1 C4 C5 -175.3(5) .
Mg1 N1 C4 C5 -9.0(7) .
C1 N1 C4 C3 1.8(5) .
Mg1 N1 C4 C3 168.0(3) .
C2 C3 C4 N1 -1.5(6) .
C2 C3 C4 C5 175.6(5) .
N1 C4 C5 C6 6.6(8) .
C3 C4 C5 C6 -169.9(5) .
N1 C4 C5 C33 -175.6(4) .
C3 C4 C5 C33 7.8(7) .
C9 N2 C6 C7 0.5(7) .
Mg1 N2 C6 C7 176.4(4) .
C9 N2 C6 C5 -177.9(5) .
Mg1 N2 C6 C5 -2.1(8) .
C4 C5 C6 N2 -0.6(9) .
C33 C5 C6 N2 -178.4(5) .
C4 C5 C6 C7 -178.9(6) .
C33 C5 C6 C7 3.4(8) .
N2 C6 C7 C8 1.0(8) .
C5 C6 C7 C8 179.5(6) .
N2 C6 C7 Br7 -177.1(8) .
C5 C6 C7 Br7 1.4(12) .
C6 C7 C8 C9 -2.0(9) .
Br7 C7 C8 C9 176.5(6) .
C6 C7 C8 Br8 144.3(11) .
Br7 C7 C8 Br8 -37.1(13) .
C6 N2 C9 C10 174.7(6) .
Mg1 N2 C9 C10 -1.2(9) .
C6 N2 C9 C8 -1.8(7) .
Mg1 N2 C9 C8 -177.7(5) .
C7 C8 C9 N2 2.5(9) .
Br8 C8 C9 N2 -140.1(12) .
C7 C8 C9 C10 -174.1(7) .
Br8 C8 C9 C10 43.3(15) .
N2 C9 C10 C11 3.3(10) .
C8 C9 C10 C11 179.4(7) .
N2 C9 C10 C40B -163.3(8) .
C8 C9 C10 C40B 12.7(11) .
N2 C9 C10 C40A 172.2(6) .
C8 C9 C10 C40A -11.7(10) .
C14 N3 C11 C10 -179.0(5) .
Mg1 N3 C11 C10 -12.4(8) .
C14 N3 C11 C12 0.4(6) .
Mg1 N3 C11 C12 167.0(4) .
C9 C10 C11 N3 4.1(10) .
C40B C10 C11 N3 171.2(7) .
C40A C10 C11 N3 -164.8(6) .
C9 C10 C11 C12 -175.2(6) .
C40B C10 C11 C12 -8.1(10) .
C40A C10 C11 C12 15.9(9) .
N3 C11 C12 C13 -0.5(6) .
C10 C11 C12 C13 179.0(6) .
C11 C12 C13 C14 0.3(6) .
C11 N3 C14 C15 176.6(5) .
Mg1 N3 C14 C15 10.2(7) .
C11 N3 C14 C13 -0.2(5) .
Mg1 N3 C14 C13 -166.6(3) .
C12 C13 C14 N3 -0.1(6) .
C12 C13 C14 C15 -176.9(5) .
N3 C14 C15 C16 -6.1(8) .
C13 C14 C15 C16 170.3(5) .
N3 C14 C15 C47 175.1(4) .
C13 C14 C15 C47 -8.6(7) .
C19 N4 C16 C15 178.7(5) .
Mg1 N4 C16 C15 4.8(7) .
C19 N4 C16 C17 -0.4(6) .
Mg1 N4 C16 C17 -174.4(4) .
C14 C15 C16 N4 -2.0(8) .
C47 C15 C16 N4 176.9(5) .
C14 C15 C16 C17 177.0(5) .
C47 C15 C16 C17 -4.1(8) .
N4 C16 C17 C18 -0.9(7) .
C15 C16 C17 C18 180.0(5) .
N4 C16 C17 Br17 -151.6(12) .
C15 C16 C17 Br17 29.3(14) .
C16 C17 C18 C19 1.7(7) .
Br17 C17 C18 C19 161.9(8) .
C16 C17 C18 Br18 -140.9(5) .
Br17 C17 C18 Br18 19.2(10) .
C17 C18 Br18 C28B -68.4(10) 2_565
C19 C18 Br18 C28B 155.3(9) 2_565
C16 N4 C19 C20 -176.3(5) .
Mg1 N4 C19 C20 -2.3(7) .
C16 N4 C19 C18 1.5(6) .
Mg1 N4 C19 C18 175.5(4) .
C17 C18 C19 N4 -2.0(7) .
Br18 C18 C19 N4 137.9(5) .
C17 C18 C19 C20 175.7(6) .
Br18 C18 C19 C20 -44.3(8) .
N1 C1 C20 C19 -3.7(9) .
C2 C1 C20 C19 174.8(5) .
N1 C1 C20 C21 177.7(5) .
C2 C1 C20 C21 -3.8(8) .
N4 C19 C20 C1 -1.1(9) .
C18 C19 C20 C1 -178.4(5) .
N4 C19 C20 C21 177.6(5) .
C18 C19 C20 C21 0.2(8) .
C1 C20 C21 C22 -66.6(7) .
C19 C20 C21 C22 114.6(5) .
C1 C20 C21 C26 112.2(5) .
C19 C20 C21 C26 -66.6(6) .
C26 C21 C22 C23 0.5(8) .
C20 C21 C22 C23 179.4(5) .
C21 C22 C23 C24 -1.9(8) .
C21 C22 C23 C27 178.1(6) .
C22 C23 C24 C25 3.7(8) .
C27 C23 C24 C25 -176.3(6) .
C22 C23 C24 Br1 -174.5(4) .
C27 C23 C24 Br1 5.4(8) .
C23 C24 C25 C26 -3.9(8) .
Br1 C24 C25 C26 174.4(4) .
C23 C24 C25 C30 178.7(5) .
Br1 C24 C25 C30 -3.1(7) .
C22 C21 C26 C25 -0.7(7) .
C20 C21 C26 C25 -179.5(4) .
C24 C25 C26 C21 2.2(7) .
C30 C25 C26 C21 179.7(5) .
C29B N5B C27 N5A -42.5(16) .
C28B N5B C27 N5A 89.0(18) .
C29B N5B C27 C23 61(2) .
C28B N5B C27 C23 -167.3(14) .
C29A N5A C27 N5B 56.2(11) .
C28A N5A C27 N5B -77.0(11) .
C29A N5A C27 C23 -56.8(11) .
C28A N5A C27 C23 170.0(8) .
C24 C23 C27 N5B 84.5(11) .
C22 C23 C27 N5B -95.6(12) .
C24 C23 C27 N5A 151.3(7) .
C22 C23 C27 N5A -28.8(10) .
C27 N5B C28B Br18 124.6(14) 2_565
C29B N5B C28B Br18 -104.7(19) 2_565
C32 N6 C30 C25 72.7(6) .
C31 N6 C30 C25 -168.0(5) .
C24 C25 C30 N6 -161.0(5) .
C26 C25 C30 N6 21.6(7) .
C4 C5 C33 C34 60.7(6) .
C6 C5 C33 C34 -121.3(6) .
C4 C5 C33 C38 -119.1(6) .
C6 C5 C33 C38 58.8(7) .
C38 C33 C34 C35 0.9(8) .
C5 C33 C34 C35 -178.9(5) .
C33 C34 C35 C36 -2.3(10) .
C34 C35 C36 C37 2.5(10) .
C34 C35 C36 C39 180.0(6) .
C35 C36 C37 C38 -1.5(10) .
C39 C36 C37 C38 -179.1(6) .
C34 C33 C38 C37 0.0(9) .
C5 C33 C38 C37 179.9(5) .
C36 C37 C38 C33 0.3(10) .
C11 C10 C40A C45A 54.9(13) .
C9 C10 C40A C45A -115.2(11) .
C40B C10 C40A C45A 143(3) .
C11 C10 C40A C41A -120.3(10) .
C9 C10 C40A C41A 69.7(11) .
C40B C10 C40A C41A -31.7(16) .
C11 C10 C40B C41B -68.6(16) .
C9 C10 C40B C41B 99.7(15) .
C40A C10 C40B C41B -170(3) .
C11 C10 C40B C45B 113.0(10) .
C9 C10 C40B C45B -78.7(11) .
C40A C10 C40B C45B 11.2(14) .
C45A C40A C41A C42A 1.9(19) .
C10 C40A C41A C42A 177.6(11) .
C45B C40B C41B C42B -5(2) .
C10 C40B C41B C42B 176.9(12) .
C40A C41A C42A C43A -8(2) .
C40B C41B C42B C43B -2(3) .
C41A C42A C43A C44A 10(2) .
C41A C42A C43A C46A -178.0(14) .
C41B C42B C43B C44B 9(3) .
C41B C42B C43B C46B -175.4(15) .
C42A C43A C44A C45A -6(2) .
C46A C43A C44A C45A -178.1(12) .
C42B C43B C44B C45B -9(2) .
C46B C43B C44B C45B 176.2(14) .
C41A C40A C45A C44A 1.8(17) .
C10 C40A C45A C44A -173.3(10) .
C43A C44A C45A C40A 0(2) .
C41B C40B C45B C44B 4.7(19) .
C10 C40B C45B C44B -176.6(11) .
C43B C44B C45B C40B 2(2) .
C14 C15 C47 C48 119.0(6) .
C16 C15 C47 C48 -60.0(7) .
C14 C15 C47 C52 -61.3(6) .
C16 C15 C47 C52 119.7(5) .
C52 C47 C48 C49 0.4(8) .
C15 C47 C48 C49 -179.9(5) .
C47 C48 C49 C50 0.1(9) .
C48 C49 C50 C51 0.0(9) .
C48 C49 C50 C53 180.0(6) .
C49 C50 C51 C52 -0.5(8) .
C53 C50 C51 C52 179.5(5) .
C48 C47 C52 C51 -1.0(7) .
C15 C47 C52 C51 179.3(5) .
C50 C51 C52 C47 1.0(8) .
C57A O1 C54A C55A -26.0(8) .
C54B O1 C54A C55A -118(4) .
C57B O1 C54A C55A -10.2(13) .
Mg1 O1 C54A C55A 177.8(5) .
C57A O1 C54B C55B -15(2) .
C54A O1 C54B C55B 78(4) .
C57B O1 C54B C55B 1(2) .
Mg1 O1 C54B C55B -157.8(14) .
O1 C54A C55A C56A 19.9(10) .
O1 C54B C55B C56B 16(3) .
C54A C55A C56A C57A -6.9(12) .
C54B C55B C56B C57B -27(3) .
C54A O1 C57A C56A 21.4(9) .
C54B O1 C57A C56A 37.9(14) .
C57B O1 C57A C56A -64(4) .
Mg1 O1 C57A C56A 178.5(7) .
C55A C56A C57A O1 -8.7(12) .
C57A O1 C57B C56B 67(3) .
C54A O1 C57B C56B -33(2) .
C54B O1 C57B C56B -17(2) .
Mg1 O1 C57B C56B 139.1(15) .
C55B C56B C57B O1 27(3) .
C61 O2 C58 C59 -11.7(8) .
Mg1 O2 C58 C59 -167.5(5) .
O2 C58 C59 C60 -7.9(9) .
C58 C59 C60 C61 23.7(10) .
C58 O2 C61 C60 26.2(8) .
Mg1 O2 C61 C60 -177.3(5) .
C59 C60 C61 O2 -30.6(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 0.500 0.500 248 55 ' '
