#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314007.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_4314007
loop_
_publ_author_name
'Tilak Chandra'
'Brian J. Kraft'
'John C. Huffman'
'Jeffrey M. Zaleski'
_publ_section_title
;
 Synthesis and Structural Characterization of Porphyrinic Enediynes:
 Geometric and Electronic Effects on Thermal and Photochemical Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5158
_journal_page_last               5172
_journal_paper_doi               10.1021/ic030035a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C111 H65 Cl6 Mg N4 O'
_chemical_formula_weight         1707.78
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 98.7127(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3782(4)
_cell_length_b                   20.1494(5)
_cell_length_c                   13.8125(4)
_cell_measurement_reflns_used    9668
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_cell_volume                     4230.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      116(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  15.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  4446
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        27.5252
_diffrn_reflns_theta_max         27.5252
_diffrn_reflns_theta_min         2.02204
_diffrn_standards_interval_time  612
_exptl_absorpt_coefficient_mu    0.2674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic green'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cleaved
_exptl_crystal_F_000             1762
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.7594
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         4446
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                4446
_reflns_number_total             9724
_reflns_threshold_expression     'Fo²> 2.33σ(Fo²)'
_cod_data_source_file            ic030035a_7.cif
_cod_data_source_block           MSC02019
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C111 H65 Cl6 Mg1 N4 O1'
_cod_database_code               4314007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+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_disorder_group
_atom_site_disorder_assembly
MG1 MG 0.5 0.5 0.5 0.0576(8) Uani 1 0 .
N2 N 0.41717(16) 0.56152(12) 0.56363(18) 0.0294(10) Uani 1 0 .
C3 C 0.40464(19) 0.62819(15) 0.5463(2) 0.0290(11) Uani 1 0 .
C4 C 0.33505(19) 0.65201(15) 0.5981(2) 0.0291(11) Uani 1 0 .
C5 C 0.30718(19) 0.59795(16) 0.6461(2) 0.0297(12) Uani 1 0 .
C6 C 0.36059(19) 0.54169(15) 0.6256(2) 0.0300(12) Uani 1 0 .
C7 C 0.35475(19) 0.47750(15) 0.6643(2) 0.0309(12) Uani 1 0 .
C8 C 0.4032(2) 0.42164(16) 0.6435(2) 0.0312(12) Uani 1 0 .
C9 C 0.39314(19) 0.35551(15) 0.6811(2) 0.0291(11) Uani 1 0 .
C10 C 0.4470(2) 0.31442(15) 0.6382(2) 0.0293(11) Uani 1 0 .
C11 C 0.49139(19) 0.35539(15) 0.5752(2) 0.0283(11) Uani 1 0 .
N12 N 0.46404(16) 0.42025(12) 0.58069(19) 0.0305(10) Uani 1 0 .
C13 C 0.55207(19) 0.33293(15) 0.5156(2) 0.0292(11) Uani 1 0 .
C14 C 0.2917(2) 0.71425(17) 0.5974(2) 0.0331(12) Uani 1 0 .
C15 C 0.2436(2) 0.76043(17) 0.6017(2) 0.0385(13) Uani 1 0 .
C16 C 0.1820(2) 0.81370(18) 0.6059(3) 0.0413(14) Uani 1 0 .
C17 C 0.1867(8) 0.8726(8) 0.5583(9) 0.046(5) Uani 0.5 0 .
C18 C 0.1248(7) 0.9221(6) 0.5605(8) 0.047(4) Uani 0.5 0 .
C19 C 0.0603(3) 0.9135(2) 0.6109(3) 0.0700(19) Uani 1 0 .
C20 C 0.0407(2) 0.8500(2) 0.6342(3) 0.0536(16) Uani 1 0 .
C21 C 0.1010(2) 0.80071(18) 0.6320(3) 0.0460(14) Uani 1 0 .
C22 C 0.2321(2) 0.60064(15) 0.6953(2) 0.0304(11) Uani 1 0 .
C23 C 0.1660(2) 0.61004(16) 0.7297(2) 0.0343(12) Uani 1 0 .
C24 C 0.0866(2) 0.61721(18) 0.7717(2) 0.0390(13) Uani 1 0 .
C25 C 0.0162(3) 0.57433(19) 0.7442(3) 0.0627(18) Uani 1 0 .
C26 C -0.0612(3) 0.5810(2) 0.7845(4) 0.087(2) Uani 1 0 .
C27 C -0.0669(3) 0.6299(3) 0.8521(4) 0.088(3) Uani 1 0 .
C28 C 0.0001(3) 0.6719(3) 0.8784(3) 0.088(2) Uani 1 0 .
C29 C 0.0780(2) 0.6661(2) 0.8394(3) 0.0637(17) Uani 1 0 .
C30 C 0.2919(2) 0.46773(15) 0.7366(3) 0.0345(13) Uani 1 0 .
C31 C 0.3200(2) 0.47859(16) 0.8346(3) 0.0403(14) Uani 1 0 .
C32 C 0.2638(3) 0.46679(18) 0.9025(3) 0.0517(16) Uani 1 0 .
C33 C 0.1794(3) 0.44458(19) 0.8723(3) 0.0546(17) Uani 1 0 .
C34 C 0.1508(2) 0.43397(17) 0.7753(3) 0.0490(15) Uani 1 0 .
C35 C 0.2062(2) 0.44528(16) 0.7059(3) 0.0407(13) Uani 1 0 .
C36 C 0.3384(2) 0.33168(15) 0.7488(2) 0.0314(12) Uani 1 0 .
C37 C 0.2966(2) 0.30471(16) 0.8042(2) 0.0341(12) Uani 1 0 .
C38 C 0.2468(2) 0.27378(16) 0.8715(3) 0.0371(13) Uani 1 0 .
C39 C 0.2743(2) 0.2785(2) 0.9707(3) 0.0526(15) Uani 1 0 .
C40 C 0.2275(3) 0.2471(2) 1.0356(3) 0.0655(18) Uani 1 0 .
C41 C 0.1540(3) 0.2120(2) 1.0027(4) 0.068(2) Uani 1 0 .
C42 C 0.1261(3) 0.2065(2) 0.9040(4) 0.078(2) Uani 1 0 .
C43 C 0.1717(3) 0.2374(2) 0.8384(3) 0.0649(18) Uani 1 0 .
C44 C 0.4479(2) 0.24520(17) 0.6563(2) 0.0330(13) Uani 1 0 .
C45 C 0.4344(2) 0.18884(18) 0.6795(3) 0.0422(14) Uani 1 0 .
C46 C 0.4081(5) 0.1199(4) 0.6788(5) 0.0314(18) Uiso 0.5 0 .
C47 C 0.3170(5) 0.1024(4) 0.6621(5) 0.052(2) Uiso 0.5 0 .
C48 C 0.2924(5) 0.0346(4) 0.6665(6) 0.062(2) Uiso 0.5 0 .
C49 C 0.3583(5) -0.0137(4) 0.6819(6) 0.057(2) Uiso 0.5 0 .
C50 C 0.4407(5) 0.0034(4) 0.6935(6) 0.040(2) Uiso 0.5 0 .
C51 C 0.4503(2) 0.0683(2) 0.6833(3) 0.0524(11) Uiso 1 0 .
C52 C 0.56721(19) 0.25914(15) 0.5140(2) 0.0273(11) Uani 1 0 .
C53 C 0.5203(2) 0.22235(15) 0.4398(2) 0.0280(11) Uani 1 0 .
C54 C 0.5298(2) 0.15421(16) 0.4374(2) 0.0327(12) Uani 1 0 .
C55 C 0.5883(2) 0.12363(16) 0.5085(3) 0.0373(13) Uani 1 0 .
C56 C 0.6367(2) 0.15984(18) 0.5826(2) 0.0371(13) Uani 1 0 .
C57 C 0.6258(2) 0.22773(17) 0.5859(2) 0.0337(12) Uani 1 0 .
C58 C 0.1352(3) 0.6055(2) 0.4533(3) 0.0718(19) Uani 1 0 .
CL59 CL 0.02953(19) 0.6234(2) 0.4301(3) 0.1219(19) Uani 0.5 0 .
CL60 CL 0.1923(2) 0.63900(17) 0.3571(2) 0.0956(14) Uani 0.5 0 .
CL61 CL 0.1519(2) 0.51802(15) 0.4408(2) 0.0969(14) Uani 0.5 0 .
O62 O 0.3797(3) 0.0370(2) 0.8964(4) 0.053(2) Uani 0.5 0 .
C63 C 0.3157(6) 0.0865(5) 0.9078(8) 0.107(5) Uani 0.5 0 .
C64 C 0.2133(7) 0.8812(7) 0.6046(9) 0.042(4) Uani 0.5 0 .
C65 C 0.1560(7) 0.9324(6) 0.6099(8) 0.045(4) Uani 0.5 0 .
C66 C 0.4159(4) 0.1282(3) 0.7294(5) 0.0256(16) Uiso 0.5 0 .
C67 C 0.3664(4) 0.1233(3) 0.8017(4) 0.0190(13) Uiso 0.5 0 .
C68 C 0.3411(4) 0.0644(4) 0.8301(5) 0.0315(17) Uiso 0.5 0 .
C69 C 0.3638(4) 0.0043(3) 0.7896(4) 0.0280(15) Uiso 0.5 0 .
C70 C 0.4110(6) 0.0081(4) 0.7172(6) 0.040(2) Uiso 0.5 0 .
CL71 CL 0.0682(2) 0.67194(18) 0.4067(3) 0.1084(16) Uani 0.5 0 .
CL72 CL 0.2025(2) 0.5852(2) 0.3783(3) 0.153(2) Uani 0.5 0 .
CL73 CL 0.0630(4) 0.5420(3) 0.4785(3) 0.263(3) Uani 0.5 0 .
H11 H 0.0242 0.9484 0.619 0.0546 Uiso 1 0 .
H17 H 0.2343 0.8824 0.5241 0.0542 Uiso 0.5 0 .
H18 H 0.1294 0.9629 0.525 0.0615 Uiso 0.5 0 .
H19 H 0.0279 0.9507 0.6314 0.0797 Uiso 0.5 0 .
H20 H -0.0156 0.8399 0.653 0.0583 Uiso 1 0 .
H21 H 0.0863 0.7553 0.648 0.0516 Uiso 1 0 .
H25 H 0.0206 0.5398 0.6967 0.0737 Uiso 1 0 .
H26 H -0.108 0.5491 0.765 0.0977 Uiso 1 0 .
H27 H -0.12 0.6335 0.8779 0.0991 Uiso 1 0 .
H28 H -0.0053 0.7053 0.9243 0.1004 Uiso 1 0 .
H29 H 0.1238 0.6964 0.857 0.0768 Uiso 1 0 .
H31 H 0.3766 0.4945 0.8581 0.0498 Uiso 1 0 .
H32 H 0.2832 0.4748 0.969 0.0638 Uiso 1 0 .
H33 H 0.1415 0.4343 0.9186 0.0629 Uiso 1 0 .
H34 H 0.0926 0.4202 0.7511 0.0637 Uiso 1 0 .
H35 H 0.1855 0.4378 0.6389 0.0544 Uiso 1 0 .
H39 H 0.3251 0.3038 0.9955 0.0623 Uiso 1 0 .
H40 H 0.2479 0.2512 1.1039 0.079 Uiso 1 0 .
H41 H 0.1228 0.1884 1.0479 0.0833 Uiso 1 0 .
H42 H 0.0739 0.1831 0.88 0.1002 Uiso 1 0 .
H43 H 0.1528 0.2309 0.7716 0.0704 Uiso 1 0 .
H47 H 0.2727 0.1358 0.6485 0.053 Uiso 0.5 0 .
H48 H 0.2312 0.0239 0.6574 0.0574 Uiso 0.5 0 .
H49 H 0.3389 -0.0603 0.6843 0.0747 Uiso 0.5 0 .
H50 H 0.4914 -0.029 0.7073 0.0593 Uiso 0.5 0 .
H51 H 0.5116 0.0785 0.6786 0.0648 Uiso 0.5 0 .
H53 H 0.4808 0.2422 0.3895 0.0343 Uiso 1 0 .
H54 H 0.4947 0.1295 0.3884 0.0407 Uiso 1 0 .
H55 H 0.5953 0.0757 0.5062 0.0407 Uiso 1 0 .
H56 H 0.6779 0.1379 0.6302 0.0451 Uiso 1 0 .
H57 H 0.6583 0.2512 0.6383 0.0368 Uiso 1 0 .
H62 H 0.3508 0.0234 0.8279 0.014 Uiso 0.5 0 .
H63A H 0.298 0.08 0.9777 0.1475 Uiso 0.5 0 .
H63B H 0.2645 0.0802 0.8624 0.1475 Uiso 0.5 0 .
H63C H 0.3417 0.1293 0.9081 0.1475 Uiso 0.5 0 .
H64 H 0.2723 0.89 0.6032 0.0476 Uiso 0.5 0 .
H65 H 0.1733 0.9783 0.6127 0.0594 Uiso 0.5 0 .
H67 H 0.3507 0.1625 0.833 0.0308 Uiso 0.5 0 .
H68 H 0.3071 0.0624 0.8863 0.0393 Uiso 0.5 0 .
H69 H 0.3472 -0.0381 0.8073 0.0464 Uiso 0.5 0 .
H70 H 0.421 -0.0295 0.6746 0.0449 Uiso 0.5 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MG Mg 0.042 0.036 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 MG1 N2 179.97 . . 4_666 no
N2 MG1 N2 179.97 4_666 . . no
N2 MG1 N12 90.26(9) . . . no
N2 MG1 N12 90.26(9) 4_666 . 4_666 no
N2 MG1 N12 89.74(9) . . 4_666 no
N2 MG1 N12 89.74(9) 4_666 . . no
N2 MG1 N12 89.74(9) . . 4_666 no
N2 MG1 N12 89.74(9) 4_666 . . no
N2 MG1 N12 90.26(9) . . . no
N2 MG1 N12 90.26(9) 4_666 . 4_666 no
N12 MG1 N12 179.97 . . 4_666 no
N12 MG1 N12 179.97 4_666 . . no
CL71 CL59 CL73 134.6(3) . . . no
CL71 CL59 C58 73.7(3) . . . no
CL73 CL59 C58 60.9(2) . . . no
CL71 CL60 CL72 107.4(4) . . . no
CL71 CL60 C58 50.07(19) . . . no
CL72 CL60 C58 61.2(3) . . . no
CL72 CL61 CL73 111.8(3) . . . no
CL72 CL61 C58 53.03(19) . . . no
CL73 CL61 C58 62.1(2) . . . no
CL59 CL71 CL60 108.6(3) . . . no
CL59 CL71 C58 64.6(3) . . . no
CL60 CL71 C58 53.21(18) . . . no
CL60 CL72 CL61 141.0(4) . . . no
CL60 CL72 C58 81.2(3) . . . no
CL61 CL72 C58 62.0(3) . . . no
CL59 CL73 CL61 111.1(2) . . . no
CL59 CL73 C58 54.8(2) . . . no
CL61 CL73 C58 64.0(3) . . . no
C63 O62 C68 58.2(5) . . . no
C63 O62 C69 112.1(6) . . . no
C63 O62 H62 94.5(6) . . . no
C63 O62 H68 23.4(4) . . . no
C68 O62 C69 58.4(5) . . . no
C68 O62 H62 45.0(4) . . . no
C68 O62 H68 49.8(4) . . . no
C69 O62 H62 18.2(2) . . . no
C69 O62 H68 93.3(4) . . . no
H62 O62 H68 75.1(3) . . . no
MG1 N2 C3 126.3(2) . . . no
MG1 N2 C3 126.3(2) 4_666 . . no
MG1 N2 C6 125.6(2) . . . no
MG1 N2 C6 125.6(2) 4_666 . . no
C3 N2 C6 108.0(2) . . . no
MG1 N12 C8 125.9(2) . . . no
MG1 N12 C8 125.9(2) 4_666 . . no
MG1 N12 C11 126.6(2) . . . no
MG1 N12 C11 126.6(2) 4_666 . . no
C8 N12 C11 107.3(3) . . . no
N2 C3 C4 109.4(3) . . . no
N2 C3 C13 125.9(3) . . 4_666 no
C4 C3 C13 124.6(3) . . 4_666 no
C3 C4 C5 106.3(3) . . . no
C3 C4 C14 131.9(3) . . . no
C5 C4 C14 121.4(3) . . . no
C4 C5 C6 107.3(3) . . . no
C4 C5 C22 122.2(3) . . . no
C6 C5 C22 130.1(3) . . . no
N2 C6 C5 109.0(3) . . . no
N2 C6 C7 126.0(3) . . . no
C5 C6 C7 125.0(3) . . . no
C6 C7 C8 126.4(3) . . . no
C6 C7 C30 117.2(3) . . . no
C8 C7 C30 116.4(3) . . . no
N12 C8 C7 125.5(3) . . . no
N12 C8 C9 109.2(3) . . . no
C7 C8 C9 125.2(3) . . . no
C8 C9 C10 107.3(3) . . . no
C8 C9 C36 130.4(3) . . . no
C10 C9 C36 122.3(3) . . . no
C9 C10 C11 106.7(3) . . . no
C9 C10 C44 120.7(3) . . . no
C11 C10 C44 132.5(3) . . . no
N12 C11 C10 109.4(3) . . . no
N12 C11 C13 124.8(3) . . . no
C10 C11 C13 125.7(3) . . . no
C3 C13 C11 126.5(3) 4_666 . . no
C3 C13 C52 117.1(3) 4_666 . . no
C11 C13 C52 116.3(3) . . . no
C4 C14 C15 168.7(3) . . . no
C14 C15 C16 177.1(4) . . . no
C15 C16 C17 123.1(6) . . . no
C15 C16 C21 119.8(3) . . . no
C15 C16 C64 118.7(6) . . . no
C17 C16 C21 114.1(6) . . . no
C17 C16 C64 29.8(6) . . . no
C21 C16 C64 120.0(6) . . . no
C16 C17 C18 122.0(12) . . . no
C16 C17 C64 81(2) . . . no
C16 C17 C65 115.0(10) . . . no
C16 C17 H17 121.4(13) . . . no
C16 C17 H64 96.8(8) . . . no
C18 C17 C64 96(2) . . . no
C18 C17 C65 31.7(6) . . . no
C18 C17 H17 116.5(15) . . . no
C18 C17 H64 114.2(10) . . . no
C64 C17 C65 64.4(19) . . . no
C64 C17 H17 91(2) . . . no
C64 C17 H64 35.9(15) . . . no
C65 C17 H17 112.8(13) . . . no
C65 C17 H64 86.0(7) . . . no
H17 C17 H64 55.2(5) . . . no
C17 C18 C19 119.8(11) . . . no
C17 C18 C64 26.3(6) . . . no
C17 C18 C65 83.1(16) . . . no
C17 C18 H18 119.9(13) . . . no
C17 C18 H65 105.3(8) . . . no
C19 C18 C64 113.1(10) . . . no
C19 C18 C65 89.2(17) . . . no
C19 C18 H18 120.2(11) . . . no
C19 C18 H65 102.1(8) . . . no
C64 C18 C65 56.8(14) . . . no
C64 C18 H18 120.0(10) . . . no
C64 C18 H65 82.8(6) . . . no
C65 C18 H18 97.6(17) . . . no
C65 C18 H65 36.3(13) . . . no
H18 C18 H65 61.7(5) . . . no
C18 C19 C20 117.5(6) . . . no
C18 C19 C65 31.7(5) . . . no
C18 C19 H11 119.2(7) . . . no
C18 C19 H19 121.4(6) . . . no
C20 C19 C65 119.0(5) . . . no
C20 C19 H11 122.3(4) . . . no
C20 C19 H19 121.1(4) . . . no
C65 C19 H11 114.6(6) . . . no
C65 C19 H19 110.6(6) . . . no
H11 C19 H19 10.43(4) . . . no
C19 C20 C21 120.2(3) . . . no
C19 C20 H20 120.1(4) . . . no
C21 C20 H20 119.7(4) . . . no
C16 C21 C20 121.0(3) . . . no
C16 C21 H21 119.3(3) . . . no
C20 C21 H21 119.8(3) . . . no
C5 C22 C23 171.6(4) . . . no
C22 C23 C24 176.7(4) . . . no
C23 C24 C25 120.0(3) . . . no
C23 C24 C29 121.4(4) . . . no
C25 C24 C29 118.6(3) . . . no
C24 C25 C26 120.4(4) . . . no
C24 C25 H25 120.0(3) . . . no
C26 C25 H25 119.6(4) . . . no
C25 C26 C27 119.2(5) . . . no
C25 C26 H26 117.7(5) . . . no
C27 C26 H26 123.0(5) . . . no
C26 C27 C28 120.9(4) . . . no
C26 C27 H27 117.5(6) . . . no
C28 C27 H27 121.6(7) . . . no
C27 C28 C29 120.9(5) . . . no
C27 C28 H28 119.6(5) . . . no
C29 C28 H28 119.5(6) . . . no
C24 C29 C28 120.0(4) . . . no
C24 C29 H29 119.8(4) . . . no
C28 C29 H29 120.2(4) . . . no
C7 C30 C31 119.7(3) . . . no
C7 C30 C35 120.8(3) . . . no
C31 C30 C35 119.5(3) . . . no
C30 C31 C32 120.2(3) . . . no
C30 C31 H31 122.2(3) . . . no
C32 C31 H31 117.6(4) . . . no
C31 C32 C33 120.3(4) . . . no
C31 C32 H32 119.7(4) . . . no
C33 C32 H32 120.0(4) . . . no
C32 C33 C34 119.9(3) . . . no
C32 C33 H33 120.8(5) . . . no
C34 C33 H33 119.2(4) . . . no
C33 C34 C35 120.7(3) . . . no
C33 C34 H34 122.6(4) . . . no
C35 C34 H34 116.7(4) . . . no
C30 C35 C34 119.4(3) . . . no
C30 C35 H35 120.8(3) . . . no
C34 C35 H35 119.8(3) . . . no
C9 C36 C37 172.5(3) . . . no
C36 C37 C38 178.7(4) . . . no
C37 C38 C39 120.1(3) . . . no
C37 C38 C43 121.0(3) . . . no
C39 C38 C43 118.8(3) . . . no
C38 C39 C40 120.1(4) . . . no
C38 C39 H39 120.6(4) . . . no
C40 C39 H39 119.3(4) . . . no
C39 C40 C41 120.7(4) . . . no
C39 C40 H40 118.5(5) . . . no
C41 C40 H40 120.7(4) . . . no
C40 C41 C42 119.8(4) . . . no
C40 C41 H41 120.7(5) . . . no
C42 C41 H41 119.4(5) . . . no
C41 C42 C43 120.3(4) . . . no
C41 C42 H42 120.7(5) . . . no
C43 C42 H42 119.0(5) . . . no
C38 C43 C42 120.3(4) . . . no
C38 C43 H43 121.4(4) . . . no
C42 C43 H43 118.3(4) . . . no
C10 C44 C45 167.4(3) . . . no
C44 C45 C46 164.0(5) . . . no
C44 C45 C66 166.5(5) . . . no
C46 C45 C66 28.4(3) . . . no
C45 C46 C47 120.2(6) . . . no
C45 C46 C51 132.1(6) . . . no
C45 C46 C66 76.2(9) . . . no
C45 C46 C67 95.2(4) . . . no
C47 C46 C51 107.4(6) . . . no
C47 C46 C66 103.5(10) . . . no
C47 C46 C67 72.5(4) . . . no
C51 C46 C66 98.1(10) . . . no
C51 C46 C67 103.5(5) . . . no
C66 C46 C67 31.3(8) . . . no
C46 C47 C48 119.3(7) . . . no
C46 C47 C66 23.4(3) . . . no
C46 C47 H47 120.6(7) . . . no
C48 C47 C66 118.8(7) . . . no
C48 C47 H47 120.0(8) . . . no
C66 C47 H47 115.7(7) . . . no
C47 C48 C49 119.0(7) . . . no
C47 C48 C69 102.6(6) . . . no
C47 C48 C70 92.3(6) . . . no
C47 C48 H48 118.3(8) . . . no
C49 C48 C69 50.1(5) . . . no
C49 C48 C70 29.2(4) . . . no
C49 C48 H48 122.6(9) . . . no
C69 C48 C70 39.6(3) . . . no
C69 C48 H48 116.9(6) . . . no
C70 C48 H48 147.6(8) . . . no
C48 C49 C50 120.4(8) . . . no
C48 C49 C69 85.1(6) . . . no
C48 C49 C70 106.8(10) . . . no
C48 C49 H49 116.8(8) . . . no
C48 C49 H70 149.7(8) . . . no
C50 C49 C69 84.8(7) . . . no
C50 C49 C70 26.6(6) . . . no
C50 C49 H49 122.8(8) . . . no
C50 C49 H70 35.6(4) . . . no
C69 C49 C70 59.3(7) . . . no
C69 C49 H49 99.6(6) . . . no
C69 C49 H70 104.8(7) . . . no
C70 C49 H49 129.7(11) . . . no
C70 C49 H70 58.4(7) . . . no
H49 C49 H70 90.1(7) . . . no
C49 C50 C51 111.7(7) . . . no
C49 C50 C69 52.5(5) . . . no
C49 C50 C70 46.3(11) . . . no
C49 C50 H50 124.2(8) . . . no
C49 C50 H70 52.8(6) . . . no
C51 C50 C69 98.8(5) . . . no
C51 C50 C70 90.4(14) . . . no
C51 C50 H50 124.1(7) . . . no
C51 C50 H70 150.5(9) . . . no
C69 C50 C70 13.8(11) . . . no
C69 C50 H50 114.6(6) . . . no
C69 C50 H70 89.4(7) . . . no
C70 C50 H50 128.3(16) . . . no
C70 C50 H70 91.6(15) . . . no
H50 C50 H70 76.0(7) . . . no
C46 C51 C50 141.0(6) . . . no
C46 C51 C66 28.0(4) . . . no
C46 C51 C70 118.6(6) . . . no
C46 C51 H51 109.2(5) . . . no
C50 C51 C66 134.2(5) . . . no
C50 C51 C70 24.6(4) . . . no
C50 C51 H51 109.7(5) . . . no
C66 C51 C70 110.0(5) . . . no
C66 C51 H51 105.4(4) . . . no
C70 C51 H51 130.2(5) . . . no
C13 C52 C53 118.5(3) . . . no
C13 C52 C57 121.7(3) . . . no
C53 C52 C57 119.8(3) . . . no
C52 C53 C54 120.5(3) . . . no
C52 C53 H53 121.8(3) . . . no
C54 C53 H53 117.7(3) . . . no
C53 C54 C55 119.3(3) . . . no
C53 C54 H54 119.5(3) . . . no
C55 C54 H54 121.2(3) . . . no
C54 C55 C56 121.0(3) . . . no
C54 C55 H55 119.1(4) . . . no
C56 C55 H55 119.9(4) . . . no
C55 C56 C57 119.6(3) . . . no
C55 C56 H56 119.7(4) . . . no
C57 C56 H56 120.7(4) . . . no
C52 C57 C56 119.9(3) . . . no
C52 C57 H57 122.1(3) . . . no
C56 C57 H57 118.0(4) . . . no
CL59 C58 CL60 110.1(3) . . . no
CL59 C58 CL61 110.3(3) . . . no
CL59 C58 CL71 41.69(19) . . . no
CL59 C58 CL72 129.5(3) . . . no
CL59 C58 CL73 64.2(3) . . . no
CL60 C58 CL61 101.6(3) . . . no
CL60 C58 CL71 76.7(2) . . . no
CL60 C58 CL72 37.52(19) . . . no
CL60 C58 CL73 142.8(3) . . . no
CL61 C58 CL71 143.2(3) . . . no
CL61 C58 CL72 65.0(3) . . . no
CL61 C58 CL73 53.8(3) . . . no
CL71 C58 CL72 110.7(3) . . . no
CL71 C58 CL73 105.9(3) . . . no
CL72 C58 CL73 115.2(4) . . . no
O62 C63 C67 79.6(5) . . . no
O62 C63 C68 50.2(5) . . . no
O62 C63 H63A 107.0(8) . . . no
O62 C63 H63B 110.8(9) . . . no
O62 C63 H63C 109.9(8) . . . no
O62 C63 H68 57.3(8) . . . no
C67 C63 C68 43.8(5) . . . no
C67 C63 H63A 161.1(10) . . . no
C67 C63 H63B 86.5(7) . . . no
C67 C63 H63C 55.4(6) . . . no
C67 C63 H68 91.2(11) . . . no
C68 C63 H63A 152.1(11) . . . no
C68 C63 H63B 74.0(8) . . . no
C68 C63 H63C 98.1(10) . . . no
C68 C63 H68 49.1(8) . . . no
H63A C63 H63B 106.8(10) . . . no
H63A C63 H63C 106.0(10) . . . no
H63A C63 H68 107.3(15) . . . no
H63B C63 H63C 115.9(10) . . . no
H63B C63 H68 55.7(8) . . . no
H63C C63 H68 146.6(17) . . . no
C16 C64 C17 69(2) . . . no
C16 C64 C18 102.7(7) . . . no
C16 C64 C65 119.5(10) . . . no
C16 C64 H17 99.6(8) . . . no
C16 C64 H64 120.7(12) . . . no
C17 C64 C18 57.6(19) . . . no
C17 C64 C65 87(2) . . . no
C17 C64 H17 52.1(17) . . . no
C17 C64 H64 117(2) . . . no
C18 C64 C65 29.4(5) . . . no
C18 C64 H17 88.3(8) . . . no
C18 C64 H64 131.3(13) . . . no
C65 C64 H17 107.5(11) . . . no
C65 C64 H64 119.8(13) . . . no
H17 C64 H64 65.0(8) . . . no
C17 C65 C18 65.2(14) . . . no
C17 C65 C19 100.1(8) . . . no
C17 C65 C64 28.7(6) . . . no
C17 C65 H18 91.6(8) . . . no
C17 C65 H65 133.0(11) . . . no
C18 C65 C19 59.1(14) . . . no
C18 C65 C64 93.8(17) . . . no
C18 C65 H18 45.9(13) . . . no
C18 C65 H65 114(2) . . . no
C19 C65 C64 116.4(9) . . . no
C19 C65 H18 87.4(6) . . . no
C19 C65 H65 120.1(10) . . . no
C64 C65 H18 114.6(10) . . . no
C64 C65 H65 123.5(11) . . . no
H18 C65 H65 68.8(7) . . . no
C45 C66 C46 75.4(9) . . . no
C45 C66 C47 102.4(5) . . . no
C45 C66 C51 111.7(5) . . . no
C45 C66 C67 125.9(6) . . . no
C46 C66 C47 53.1(8) . . . no
C46 C66 C51 53.9(8) . . . no
C46 C66 C67 132.8(11) . . . no
C47 C66 C51 82.5(4) . . . no
C47 C66 C67 80.0(5) . . . no
C51 C66 C67 122.1(6) . . . no
C46 C67 C63 154.3(5) . . . no
C46 C67 C66 15.9(4) . . . no
C46 C67 C68 112.6(5) . . . no
C46 C67 H67 125.5(5) . . . no
C63 C67 C66 159.8(6) . . . no
C63 C67 C68 41.8(4) . . . no
C63 C67 H67 79.1(5) . . . no
C66 C67 C68 120.6(6) . . . no
C66 C67 H67 119.3(6) . . . no
C68 C67 H67 120.2(6) . . . no
O62 C68 C63 71.7(6) . . . no
O62 C68 C67 121.6(7) . . . no
O62 C68 C69 77.0(6) . . . no
O62 C68 H62 59.1(5) . . . no
O62 C68 H63B 102.6(5) . . . no
O62 C68 H68 68.3(5) . . . no
C63 C68 C67 94.4(7) . . . no
C63 C68 C69 139.9(8) . . . no
C63 C68 H62 116.8(9) . . . no
C63 C68 H63B 41.5(5) . . . no
C63 C68 H68 25.7(5) . . . no
C67 C68 C69 123.6(6) . . . no
C67 C68 H62 143.8(7) . . . no
C67 C68 H63B 101.3(5) . . . no
C67 C68 H68 118.5(7) . . . no
C69 C68 H62 23.1(3) . . . no
C69 C68 H63B 128.0(6) . . . no
C69 C68 H68 117.9(6) . . . no
H62 C68 H63B 114.1(6) . . . no
H62 C68 H68 96.0(6) . . . no
H63B C68 H68 34.3(2) . . . no
O62 C69 C48 130.8(5) . . . no
O62 C69 C49 168.0(6) . . . no
O62 C69 C50 128.4(5) . . . no
O62 C69 C68 44.6(3) . . . no
O62 C69 C70 130.4(6) . . . no
O62 C69 H62 26.8(3) . . . no
O62 C69 H69 98.2(5) . . . no
C48 C69 C49 44.8(4) . . . no
C48 C69 C50 74.1(4) . . . no
C48 C69 C68 86.4(5) . . . no
C48 C69 C70 68.2(5) . . . no
C48 C69 H62 107.1(6) . . . no
C48 C69 H69 111.7(5) . . . no
C49 C69 C50 42.7(4) . . . no
C49 C69 C68 128.1(6) . . . no
C49 C69 C70 39.7(4) . . . no
C49 C69 H62 151.9(8) . . . no
C49 C69 H69 93.5(6) . . . no
C50 C69 C68 120.4(5) . . . no
C50 C69 C70 6.3(5) . . . no
C50 C69 H62 143.4(7) . . . no
C50 C69 H69 113.3(5) . . . no
C68 C69 C70 116.8(7) . . . no
C68 C69 H62 27.8(4) . . . no
C68 C69 H69 126.2(6) . . . no
C70 C69 H62 141.7(8) . . . no
C70 C69 H69 116.9(7) . . . no
H62 C69 H69 100.4(7) . . . no
C48 C70 C49 44.0(7) . . . no
C48 C70 C50 126.5(15) . . . no
C48 C70 C51 93.9(5) . . . no
C48 C70 C69 72.1(5) . . . no
C48 C70 H50 150.6(6) . . . no
C48 C70 H70 102.8(7) . . . no
C49 C70 C50 107.1(16) . . . no
C49 C70 C51 124.1(9) . . . no
C49 C70 C69 81.0(8) . . . no
C49 C70 H50 111.7(9) . . . no
C49 C70 H70 63.5(7) . . . no
C50 C70 C51 65.0(12) . . . no
C50 C70 C69 159.9(16) . . . no
C50 C70 H50 32.7(11) . . . no
C50 C70 H70 50.2(11) . . . no
C51 C70 C69 126.1(7) . . . no
C51 C70 H50 89.8(5) . . . no
C51 C70 H70 109.6(7) . . . no
C69 C70 H50 127.4(7) . . . no
C69 C70 H70 124.1(8) . . . no
H50 C70 H70 48.9(4) . . . no
C19 H11 H19 101.9(3) . . . no
C17 H17 C64 37.1(7) . . . no
C18 H18 C65 36.5(6) . . . no
C19 H19 H11 67.7(3) . . . no
C50 H50 C70 19.0(6) . . . no
O62 H62 C68 76.0(5) . . . no
O62 H62 C69 135.1(5) . . . no
C68 H62 C69 129.1(6) . . . no
C63 H63B C68 64.5(6) . . . no
C63 H63B H68 37.7(6) . . . no
C68 H63B H68 46.6(3) . . . no
C17 H64 C64 27.3(10) . . . no
C18 H65 C65 29.5(9) . . . no
O62 H68 C63 99.3(9) . . . no
O62 H68 C68 61.8(4) . . . no
O62 H68 H63B 160.9(2) . . . no
C63 H68 C68 105.1(11) . . . no
C63 H68 H63B 86.6(9) . . . no
C68 H68 H63B 99.1(4) . . . no
C49 H70 C50 91.6(7) . . . no
C49 H70 C70 58.1(5) . . . no
C50 H70 C70 38.2(7) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MG1 N2 2.066(2) . . no
MG1 N2 2.066(2) . 4_666 no
MG1 N12 2.078(2) . . no
MG1 N12 2.078(2) . 4_666 no
CL59 CL71 1.214(4) . . no
CL59 CL73 1.816(6) . . no
CL59 C58 1.649(5) . . no
CL60 CL71 2.223(5) . . no
CL60 CL72 1.127(5) . . no
CL60 C58 1.829(5) . . no
CL61 CL72 1.841(6) . . no
CL61 CL73 1.609(7) . . no
CL61 C58 1.793(5) . . no
CL71 C58 1.752(5) . . no
CL72 C58 1.623(5) . . no
CL73 C58 1.763(5) . . no
O62 C63 1.426(9) . . no
O62 C68 1.154(7) . . no
O62 C69 1.600(8) . . no
O62 H62 1.020(5) . . no
O62 H68 1.216(5) . . no
N2 C3 1.373(4) . . no
N2 C6 1.370(3) . . no
N12 C8 1.370(3) . . no
N12 C11 1.379(4) . . no
C3 C4 1.455(4) . . no
C3 C13 1.400(4) . 4_666 no
C3 C13 1.400(4) . 4_666 no
C4 C5 1.377(4) . . no
C4 C14 1.420(4) . . no
C5 C6 1.453(4) . . no
C5 C22 1.428(4) . . no
C6 C7 1.407(4) . . no
C7 C8 1.403(4) . . no
C7 C30 1.505(4) . . no
C8 C9 1.447(4) . . no
C9 C10 1.368(4) . . no
C9 C36 1.432(4) . . no
C10 C11 1.444(4) . . no
C10 C44 1.417(4) . . no
C11 C13 1.410(4) . . no
C13 C52 1.506(4) . . no
C14 C15 1.196(4) . . no
C15 C16 1.438(4) . . no
C16 C17 1.363(16) . . no
C16 C21 1.373(4) . . no
C16 C64 1.444(13) . . no
C17 C18 1.383(18) . . no
C17 C64 0.726(13) . . no
C17 C65 1.512(17) . . no
C17 H17 0.951(14) . . no
C17 H64 1.412(10) . . no
C18 C19 1.306(12) . . no
C18 C64 1.628(17) . . no
C18 C65 0.800(11) . . no
C18 H18 0.966(12) . . no
C18 H65 1.482(10) . . no
C19 C20 1.365(5) . . no
C19 C65 1.523(11) . . no
C19 H11 0.913(3) . . no
C19 H19 0.965(3) . . no
C20 C21 1.362(5) . . no
C20 H20 0.962(3) . . no
C21 H21 0.977(4) . . no
C22 C23 1.200(4) . . no
C23 C24 1.437(4) . . no
C24 C25 1.392(5) . . no
C24 C29 1.378(5) . . no
C25 C26 1.395(5) . . no
C25 H25 0.966(4) . . no
C26 C27 1.369(7) . . no
C26 H26 0.972(5) . . no
C27 C28 1.341(7) . . no
C27 H27 0.941(4) . . no
C28 C29 1.391(5) . . no
C28 H28 0.935(5) . . no
C29 H29 0.937(4) . . no
C30 C31 1.374(4) . . no
C30 C35 1.396(4) . . no
C31 C32 1.389(4) . . no
C31 H31 0.939(3) . . no
C32 C33 1.377(5) . . no
C32 H32 0.936(4) . . no
C33 C34 1.362(5) . . no
C33 H33 0.952(3) . . no
C34 C35 1.394(4) . . no
C34 H34 0.949(4) . . no
C35 H35 0.945(4) . . no
C36 C37 1.201(4) . . no
C37 C38 1.435(4) . . no
C38 C39 1.374(5) . . no
C38 C43 1.386(5) . . no
C39 C40 1.385(5) . . no
C39 H39 0.953(4) . . no
C40 C41 1.352(6) . . no
C40 H40 0.951(4) . . no
C41 C42 1.371(6) . . no
C41 H41 0.968(4) . . no
C42 C43 1.376(5) . . no
C42 H42 0.947(4) . . no
C43 H43 0.933(4) . . no
C44 C45 1.207(4) . . no
C45 C46 1.447(8) . . no
C45 C66 1.452(7) . . no
C46 C47 1.429(9) . . no
C46 C51 1.222(7) . . no
C46 C66 0.711(8) . . no
C46 C67 1.903(8) . . no
C47 C48 1.421(10) . . no
C47 C66 1.738(10) . . no
C47 H47 0.956(8) . . no
C48 C49 1.398(10) . . no
C48 C69 1.975(10) . . no
C48 C70 1.927(11) . . no
C48 H48 0.955(8) . . no
C49 C50 1.300(11) . . no
C49 C69 1.520(10) . . no
C49 C70 0.983(10) . . no
C49 H49 0.987(8) . . no
C49 H70 1.035(8) . . no
C50 C51 1.327(8) . . no
C50 C69 1.908(9) . . no
C50 C70 0.610(10) . . no
C50 H50 1.011(8) . . no
C50 H70 0.757(8) . . no
C51 C66 1.497(7) . . no
C51 C70 1.464(9) . . no
C51 H51 0.976(4) . . no
C52 C53 1.377(4) . . no
C52 C57 1.387(4) . . no
C53 C54 1.382(4) . . no
C53 H53 0.941(3) . . no
C54 C55 1.373(4) . . no
C54 H54 0.942(3) . . no
C55 C56 1.379(4) . . no
C55 H55 0.974(3) . . no
C56 C57 1.380(4) . . no
C56 H56 0.950(3) . . no
C57 H57 0.943(3) . . no
C63 C67 1.911(12) . . no
C63 C68 1.276(11) . . no
C63 H63A 1.051(11) . . no
C63 H63B 0.937(10) . . no
C63 H63C 0.950(12) . . no
C63 H68 0.574(11) . . no
C64 C65 1.365(17) . . no
C64 H17 1.205(13) . . no
C64 H64 0.927(11) . . no
C65 H18 1.333(11) . . no
C65 H65 0.962(11) . . no
C66 C67 1.347(8) . . no
C67 C68 1.327(8) . . no
C67 H67 0.949(6) . . no
C68 C69 1.399(9) . . no
C68 H62 0.840(7) . . no
C68 H63B 1.359(7) . . no
C68 H68 1.000(7) . . no
C69 C70 1.324(9) . . no
C69 H62 0.707(6) . . no
C69 H69 0.936(6) . . no
C70 H50 1.469(8) . . no
C70 H70 0.985(8) . . no
H11 H19 0.178551(5) . . no
H63B H68 0.775849(15) . . no
