#------------------------------------------------------------------------------
#$Date: 2015-09-02 10:28:22 +0200 (Wed 02 de Sep de 2015) $
#$Revision: 153892 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117733.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_7117733
loop_
_publ_author_name
'Sk Asif Ikbal'
'Avinash Dhamija'
'Sankar Prasad Rath'
_publ_section_title
;
 Metal-coordination-driven mixed ligand binding in supramolecular
 bisporphyrin tweezers
;
_journal_name_full               Chem.Commun.
_journal_page_first              14107
_journal_paper_doi               10.1039/C5cc04882F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C96 H121 Cl6 Mg2 N14 O2'
_chemical_formula_weight         1764.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.387(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.137(5)
_cell_length_b                   26.982(5)
_cell_length_c                   25.473(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     9368(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.036
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.400
_refine_diff_density_min         -2.090
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         17387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0853P)²+36.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                13561
_reflns_number_total             17387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04882f2.cif
_cod_data_source_block           14nova
_cod_database_code               7117733
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.70161(8) 0.15312(4) 0.28808(4) 0.0092(2) Uani 1 1 d . . . . .
Mg2 Mg 0.70680(8) 0.41243(4) 0.26776(4) 0.0088(2) Uani 1 1 d . . . . .
O1 O 0.74480(17) -0.00869(8) 0.22735(10) 0.0129(5) Uani 1 1 d . . . . .
O2 O 0.75565(17) 0.07349(8) 0.29836(10) 0.0128(5) Uani 1 1 d . . . . .
N1 N 0.77142(19) 0.16198(10) 0.22679(11) 0.0092(6) Uani 1 1 d . . . . .
N2 N 0.5740(2) 0.12663(10) 0.23435(11) 0.0100(6) Uani 1 1 d . . . . .
N3 N 0.6323(2) 0.14245(10) 0.34977(11) 0.0104(6) Uani 1 1 d . . . . .
N4 N 0.8317(2) 0.17537(10) 0.34250(11) 0.0090(6) Uani 1 1 d . . . . .
N5 N 1.0285(2) 0.28049(10) 0.26802(12) 0.0102(6) Uani 1 1 d . . . . .
H5 H 0.974(3) 0.2808(14) 0.2696(16) 0.012 Uiso 1 1 d . U . . .
N6 N 0.7749(2) 0.40103(10) 0.20632(11) 0.0092(6) Uani 1 1 d . . . . .
N7 N 0.5775(2) 0.43516(10) 0.21284(11) 0.0092(6) Uani 1 1 d . . . . .
N8 N 0.6390(2) 0.42423(10) 0.32958(11) 0.0108(6) Uani 1 1 d . . . . .
N9 N 0.8384(2) 0.39324(10) 0.32301(11) 0.0091(6) Uani 1 1 d . . . . .
N101 N 0.6374(2) 0.23751(10) 0.27095(12) 0.0119(6) Uani 1 1 d . . . . .
N102 N 0.6396(2) 0.32620(10) 0.25848(11) 0.0107(6) Uani 1 1 d . . . . .
N103 N 0.7803(2) 0.28299(12) 0.29987(14) 0.0177(7) Uani 1 1 d . . . . .
H3A H 0.805(3) 0.3114(18) 0.3095(17) 0.021 Uiso 1 1 d . U . . .
H3B H 0.803(3) 0.2588(18) 0.3144(18) 0.021 Uiso 1 1 d . U . . .
C1 C 0.8671(2) 0.17478(12) 0.23054(13) 0.0104(7) Uani 1 1 d . . . . .
C2 C 0.8822(2) 0.17401(12) 0.17524(14) 0.0122(7) Uani 1 1 d . . . . .
C3 C 0.7957(3) 0.15905(12) 0.14093(14) 0.0134(7) Uani 1 1 d . . . . .
C4 C 0.7268(2) 0.15135(12) 0.17338(14) 0.0112(7) Uani 1 1 d . . . . .
C5 C 0.6311(2) 0.13344(12) 0.15232(14) 0.0117(7) Uani 1 1 d . . . . .
H5A H 0.6108 0.1297 0.1139 0.014 Uiso 1 1 calc R U . . .
C6 C 0.5612(2) 0.12024(12) 0.17974(14) 0.0105(7) Uani 1 1 d . . . . .
C7 C 0.4680(3) 0.09604(13) 0.15561(14) 0.0150(7) Uani 1 1 d . . . . .
C8 C 0.4246(3) 0.08858(13) 0.19671(14) 0.0155(7) Uani 1 1 d . . . . .
C9 C 0.4915(2) 0.10835(12) 0.24593(14) 0.0111(7) Uani 1 1 d . . . . .
C10 C 0.4760(2) 0.10754(12) 0.29762(14) 0.0114(7) Uani 1 1 d . . . . .
H10A H 0.4144 0.0953 0.3002 0.014 Uiso 1 1 calc R U . . .
C11 C 0.5419(2) 0.12296(12) 0.34642(14) 0.0110(7) Uani 1 1 d . . . . .
C12 C 0.5260(3) 0.11848(13) 0.40040(14) 0.0136(7) Uani 1 1 d . . . . .
C13 C 0.6094(2) 0.13565(13) 0.43603(14) 0.0131(7) Uani 1 1 d . . . . .
C14 C 0.6753(2) 0.15063(12) 0.40362(14) 0.0114(7) Uani 1 1 d . . . . .
C15 C 0.7701(2) 0.16901(12) 0.42451(13) 0.0111(7) Uani 1 1 d . . . . .
H15A H 0.7883 0.1759 0.4625 0.013 Uiso 1 1 calc R U . . .
C16 C 0.8424(2) 0.17880(11) 0.39726(13) 0.0099(6) Uani 1 1 d . . . . .
C17 C 0.9417(2) 0.19287(12) 0.42471(14) 0.0106(7) Uani 1 1 d . . . . .
C18 C 0.9923(2) 0.19667(12) 0.38602(14) 0.0111(7) Uani 1 1 d . . . . .
C19 C 0.9221(2) 0.18497(11) 0.33333(13) 0.0097(6) Uani 1 1 d . . . . .
C20 C 0.9391(2) 0.18370(11) 0.28083(13) 0.0092(6) Uani 1 1 d . . . . .
C21 C 0.9700(3) 0.18815(14) 0.15513(15) 0.0191(8) Uani 1 1 d . . . . .
H21A H 1.0121 0.2110 0.1818 0.023 Uiso 1 1 calc R U . . .
H21B H 0.9469 0.2062 0.1203 0.023 Uiso 1 1 calc R U . . .
C22 C 1.0317(3) 0.14415(16) 0.14659(19) 0.0295(9) Uani 1 1 d . . . . .
H22A H 1.0900 0.1561 0.1365 0.044 Uiso 1 1 calc R U . . .
H22B H 0.9928 0.1231 0.1174 0.044 Uiso 1 1 calc R U . . .
H22C H 1.0519 0.1249 0.1803 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7727(3) 0.14937(14) 0.08070(14) 0.0175(8) Uani 1 1 d . . . . .
H23A H 0.8208 0.1672 0.0657 0.021 Uiso 1 1 calc R U . . .
H23B H 0.7068 0.1629 0.0630 0.021 Uiso 1 1 calc R U . . .
C24 C 0.7747(3) 0.09419(15) 0.06649(17) 0.0259(9) Uani 1 1 d . . . . .
H24A H 0.7635 0.0905 0.0270 0.039 Uiso 1 1 calc R U . . .
H24B H 0.7232 0.0767 0.0783 0.039 Uiso 1 1 calc R U . . .
H24C H 0.8388 0.0802 0.0851 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4334(3) 0.07913(16) 0.09765(15) 0.0235(9) Uani 1 1 d . . . . .
H25A H 0.4483 0.1051 0.0736 0.028 Uiso 1 1 calc R U . . .
H25B H 0.3613 0.0747 0.0880 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4809(4) 0.03072(17) 0.08755(18) 0.0349(11) Uani 1 1 d . . . . .
H26A H 0.4553 0.0211 0.0493 0.052 Uiso 1 1 calc R U . . .
H26B H 0.4657 0.0047 0.1110 0.052 Uiso 1 1 calc R U . . .
H26C H 0.5521 0.0351 0.0959 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3291(3) 0.06312(17) 0.19480(16) 0.0285(10) Uani 1 1 d . . . . .
H27A H 0.2898 0.0606 0.1564 0.034 Uiso 1 1 calc R U . . .
H27B H 0.2917 0.0834 0.2147 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3441(4) 0.01126(18) 0.2198(2) 0.0423(13) Uani 1 1 d . . . . .
H28A H 0.2805 -0.0055 0.2134 0.063 Uiso 1 1 calc R U . . .
H28B H 0.3743 0.0139 0.2590 0.063 Uiso 1 1 calc R U . . .
H28C H 0.3871 -0.0079 0.2029 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4365(3) 0.09673(14) 0.41303(15) 0.0197(8) Uani 1 1 d . . . . .
H29A H 0.3775 0.1068 0.3844 0.024 Uiso 1 1 calc R U . . .
H29B H 0.4304 0.1104 0.4481 0.024 Uiso 1 1 calc R U . . .
C30 C 0.4400(3) 0.04027(16) 0.4166(2) 0.0325(10) Uani 1 1 d . . . . .
H30A H 0.3793 0.0279 0.4237 0.049 Uiso 1 1 calc R U . . .
H30B H 0.4962 0.0301 0.4463 0.049 Uiso 1 1 calc R U . . .
H30C H 0.4467 0.0265 0.3822 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6349(3) 0.13566(14) 0.49712(14) 0.0176(8) Uani 1 1 d . . . . .
H31A H 0.5737 0.1341 0.5090 0.021 Uiso 1 1 calc R U . . .
H31B H 0.6686 0.1671 0.5108 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7010(3) 0.09221(16) 0.52209(16) 0.0253(9) Uani 1 1 d . . . . .
H32A H 0.7197 0.0952 0.5619 0.038 Uiso 1 1 calc R U . . .
H32B H 0.7601 0.0925 0.5089 0.038 Uiso 1 1 calc R U . . .
H32C H 0.6656 0.0610 0.5115 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9797(2) 0.19918(13) 0.48536(14) 0.0134(7) Uani 1 1 d . . . . .
H33A H 0.9332 0.2201 0.4986 0.016 Uiso 1 1 calc R U . . .
H33B H 1.0434 0.2168 0.4935 0.016 Uiso 1 1 calc R U . . .
C34 C 0.9934(3) 0.14981(14) 0.51615(15) 0.0189(8) Uani 1 1 d . . . . .
H34A H 1.0202 0.1560 0.5552 0.028 Uiso 1 1 calc R U . . .
H34B H 1.0388 0.1288 0.5030 0.028 Uiso 1 1 calc R U . . .
H34C H 0.9299 0.1330 0.5100 0.028 Uiso 1 1 calc R U . . .
C35 C 1.0996(2) 0.21151(13) 0.40054(14) 0.0146(7) Uani 1 1 d . . . . .
H35A H 1.1115 0.2370 0.4295 0.018 Uiso 1 1 calc R U . . .
H35B H 1.1146 0.2265 0.3682 0.018 Uiso 1 1 calc R U . . .
C36 C 1.1692(3) 0.16772(15) 0.42018(16) 0.0215(8) Uani 1 1 d . . . . .
H36A H 1.2372 0.1796 0.4303 0.032 Uiso 1 1 calc R U . . .
H36B H 1.1608 0.1432 0.3909 0.032 Uiso 1 1 calc R U . . .
H36C H 1.1541 0.1524 0.4519 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0450(2) 0.18738(12) 0.27873(14) 0.0128(7) Uani 1 1 d . . . . .
H37A H 1.0854 0.1588 0.2821 0.015 Uiso 1 1 calc R U . . .
C38 C 1.0832(2) 0.23779(12) 0.27121(14) 0.0116(7) Uani 1 1 d . . . . .
C39 C 1.1731(3) 0.25112(13) 0.26453(16) 0.0193(8) Uani 1 1 d . . . . .
C40 C 1.1730(3) 0.30344(13) 0.25773(17) 0.0202(8) Uani 1 1 d . . . . .
C41 C 1.0828(2) 0.32061(12) 0.26012(14) 0.0110(7) Uani 1 1 d . . . . .
C42 C 1.0472(2) 0.37290(12) 0.25781(13) 0.0097(6) Uani 1 1 d . . . . .
H42A H 1.0538 0.3880 0.2236 0.012 Uiso 1 1 calc R U . . .
H42B H 1.0908 0.3914 0.2883 0.012 Uiso 1 1 calc R U . . .
C43 C 1.2547(4) 0.21613(17) 0.2633(3) 0.0192(14) Uani 0.842(12) 1 d . . P A 1
H43A H 1.2918 0.2292 0.2383 0.023 Uiso 0.842(12) 1 calc R U P A 1
H43B H 1.2268 0.1836 0.2492 0.023 Uiso 0.842(12) 1 calc R U P A 1
C44 C 1.3232(5) 0.2095(3) 0.3191(3) 0.052(2) Uani 0.842(12) 1 d . . P A 1
H44A H 1.3802 0.1900 0.3164 0.078 Uiso 0.842(12) 1 calc R U P A 1
H44B H 1.2890 0.1921 0.3424 0.078 Uiso 0.842(12) 1 calc R U P A 1
H44C H 1.3451 0.2420 0.3348 0.078 Uiso 0.842(12) 1 calc R U P A 1
C43A C 1.271(2) 0.2173(9) 0.2897(12) 0.006(7) Uiso 0.158(12) 1 d . . P A 2
H43C H 1.3299 0.2374 0.3064 0.007 Uiso 0.158(12) 1 calc R U P A 2
H43D H 1.2608 0.1919 0.3158 0.007 Uiso 0.158(12) 1 calc R U P A 2
C44A C 1.273(2) 0.1941(11) 0.2316(12) 0.031(8) Uiso 0.158(12) 1 d . . P A 2
H44D H 1.3276 0.1705 0.2367 0.047 Uiso 0.158(12) 1 calc R U P A 2
H44E H 1.2819 0.2207 0.2072 0.047 Uiso 0.158(12) 1 calc R U P A 2
H44F H 1.2111 0.1769 0.2155 0.047 Uiso 0.158(12) 1 calc R U P A 2
C45 C 1.2517(4) 0.33543(19) 0.2455(3) 0.0158(15) Uani 0.735(12) 1 d . . P B 1
H45A H 1.2859 0.3167 0.2225 0.019 Uiso 0.735(12) 1 calc R U P B 1
H45B H 1.2214 0.3651 0.2249 0.019 Uiso 0.735(12) 1 calc R U P B 1
C46 C 1.3245(6) 0.3513(3) 0.2972(3) 0.052(3) Uani 0.735(12) 1 d . . P B 1
H46A H 1.3763 0.3711 0.2884 0.078 Uiso 0.735(12) 1 calc R U P B 1
H46B H 1.3536 0.3219 0.3179 0.078 Uiso 0.735(12) 1 calc R U P B 1
H46C H 1.2912 0.3711 0.3191 0.078 Uiso 0.735(12) 1 calc R U P B 1
C45A C 1.2702(14) 0.3369(6) 0.2711(8) 0.017(5) Uiso 0.265(12) 1 d . . P B 2
H45C H 1.2682 0.3625 0.2986 0.020 Uiso 0.265(12) 1 calc R U P B 2
H45D H 1.3297 0.3164 0.2846 0.020 Uiso 0.265(12) 1 calc R U P B 2
C46A C 1.2677(13) 0.3603(7) 0.2162(7) 0.033(5) Uiso 0.265(12) 1 d . . P B 2
H46D H 1.3258 0.3812 0.2200 0.050 Uiso 0.265(12) 1 calc R U P B 2
H46E H 1.2085 0.3807 0.2040 0.050 Uiso 0.265(12) 1 calc R U P B 2
H46F H 1.2670 0.3342 0.1894 0.050 Uiso 0.265(12) 1 calc R U P B 2
C51 C 0.8698(2) 0.38590(12) 0.21000(14) 0.0099(6) Uani 1 1 d . . . . .
C52 C 0.8828(2) 0.38176(13) 0.15460(14) 0.0126(7) Uani 1 1 d . . . . .
C53 C 0.7968(2) 0.39723(12) 0.12005(14) 0.0124(7) Uani 1 1 d . . . . .
C54 C 0.7303(2) 0.40904(12) 0.15248(13) 0.0101(7) Uani 1 1 d . . . . .
C55 C 0.6344(2) 0.42741(12) 0.13109(13) 0.0094(6) Uani 1 1 d . . . . .
H55A H 0.6144 0.4312 0.0927 0.011 Uiso 1 1 calc R U . . .
C56 C 0.5650(2) 0.44071(11) 0.15839(13) 0.0096(6) Uani 1 1 d . . . . .
C57 C 0.4698(2) 0.46319(12) 0.13330(14) 0.0109(7) Uani 1 1 d . . . . .
C58 C 0.4256(2) 0.47027(12) 0.17438(14) 0.0134(7) Uani 1 1 d . . . . .
C59 C 0.4940(2) 0.45249(12) 0.22400(14) 0.0110(7) Uani 1 1 d . . . . .
C60 C 0.4783(2) 0.45326(12) 0.27596(14) 0.0133(7) Uani 1 1 d . . . . .
H60A H 0.4153 0.4638 0.2781 0.016 Uiso 1 1 calc R U . . .
C61 C 0.5452(2) 0.44010(13) 0.32518(14) 0.0129(7) Uani 1 1 d . . . . .
C62 C 0.5285(3) 0.44389(14) 0.37895(15) 0.0179(8) Uani 1 1 d . . . . .
C63 C 0.6139(3) 0.43043(14) 0.41537(15) 0.0185(8) Uani 1 1 d . . . . .
C64 C 0.6829(3) 0.41852(13) 0.38381(14) 0.0139(7) Uani 1 1 d . . . . .
C65 C 0.7800(3) 0.40453(13) 0.40522(14) 0.0135(7) Uani 1 1 d . . . . .
H65A H 0.8005 0.4013 0.4437 0.016 Uiso 1 1 calc R U . . .
C66 C 0.8518(2) 0.39455(12) 0.37802(14) 0.0111(7) Uani 1 1 d . . . . .
C67 C 0.9530(2) 0.38417(12) 0.40545(14) 0.0119(7) Uani 1 1 d . . . . .
C68 C 1.0020(2) 0.37688(12) 0.36650(14) 0.0121(7) Uani 1 1 d . . . . .
C69 C 0.9283(2) 0.38337(11) 0.31341(13) 0.0091(6) Uani 1 1 d . . . . .
C70 C 0.9426(2) 0.37992(11) 0.26060(13) 0.0093(6) Uani 1 1 d . . . . .
C71 C 0.9669(3) 0.36054(15) 0.13518(15) 0.0209(8) Uani 1 1 d . . . . .
H71A H 0.9397 0.3391 0.1032 0.025 Uiso 1 1 calc R U . . .
H71B H 1.0077 0.3395 0.1644 0.025 Uiso 1 1 calc R U . . .
C72 C 1.0322(3) 0.40002(18) 0.11959(17) 0.0307(10) Uani 1 1 d . . . . .
H72A H 1.0883 0.3840 0.1108 0.046 Uiso 1 1 calc R U . . .
H72B H 1.0559 0.4228 0.1502 0.046 Uiso 1 1 calc R U . . .
H72C H 0.9943 0.4185 0.0878 0.046 Uiso 1 1 calc R U . . .
C73 C 0.7739(3) 0.40251(14) 0.05925(14) 0.0183(8) Uani 1 1 d . . . . .
H73A H 0.7065 0.3903 0.0429 0.022 Uiso 1 1 calc R U . . .
H73B H 0.8195 0.3814 0.0457 0.022 Uiso 1 1 calc R U . . .
C74 C 0.7818(3) 0.45578(16) 0.04046(16) 0.0275(9) Uani 1 1 d . . . . .
H74A H 0.7681 0.4566 0.0007 0.041 Uiso 1 1 calc R U . . .
H74B H 0.8483 0.4683 0.0567 0.041 Uiso 1 1 calc R U . . .
H74C H 0.7342 0.4766 0.0520 0.041 Uiso 1 1 calc R U . . .
C75 C 0.4342(3) 0.47901(13) 0.07491(14) 0.0154(7) Uani 1 1 d . . . . .
H75A H 0.3617 0.4816 0.0649 0.019 Uiso 1 1 calc R U . . .
H75B H 0.4521 0.4533 0.0515 0.019 Uiso 1 1 calc R U . . .
C76 C 0.4774(3) 0.52887(14) 0.06396(16) 0.0244(9) Uani 1 1 d . . . . .
H76A H 0.4522 0.5374 0.0254 0.037 Uiso 1 1 calc R U . . .
H76B H 0.5490 0.5264 0.0732 0.037 Uiso 1 1 calc R U . . .
H76C H 0.4584 0.5546 0.0863 0.037 Uiso 1 1 calc R U . . .
C77 C 0.3285(3) 0.49438(15) 0.17145(16) 0.0217(8) Uani 1 1 d . . . . .
H77A H 0.2940 0.4750 0.1938 0.026 Uiso 1 1 calc R U . . .
H77B H 0.2878 0.4936 0.1333 0.026 Uiso 1 1 calc R U . . .
C78 C 0.3385(3) 0.54779(16) 0.19129(19) 0.0338(11) Uani 1 1 d . . . . .
H78A H 0.2732 0.5616 0.1885 0.051 Uiso 1 1 calc R U . . .
H78B H 0.3711 0.5674 0.1688 0.051 Uiso 1 1 calc R U . . .
H78C H 0.3776 0.5488 0.2293 0.051 Uiso 1 1 calc R U . . .
C79 C 0.4359(3) 0.46312(16) 0.39008(16) 0.0236(9) Uani 1 1 d . . . . .
H79A H 0.4317 0.4510 0.4261 0.028 Uiso 1 1 calc R U . . .
H79B H 0.3786 0.4501 0.3622 0.028 Uiso 1 1 calc R U . . .
C80 C 0.4327(3) 0.51929(17) 0.38943(19) 0.0329(10) Uani 1 1 d . . . . .
H80A H 0.3701 0.5305 0.3948 0.049 Uiso 1 1 calc R U . . .
H80B H 0.4393 0.5314 0.3543 0.049 Uiso 1 1 calc R U . . .
H80C H 0.4868 0.5323 0.4187 0.049 Uiso 1 1 calc R U . . .
C81 C 0.6393(3) 0.43119(15) 0.47677(15) 0.0210(8) Uani 1 1 d . . . . .
H81A H 0.5782 0.4290 0.4887 0.025 Uiso 1 1 calc R U . . .
H81B H 0.6802 0.4019 0.4913 0.025 Uiso 1 1 calc R U . . .
C82 C 0.6940(3) 0.47771(16) 0.49980(16) 0.0280(9) Uani 1 1 d . . . . .
H82A H 0.7164 0.4751 0.5395 0.042 Uiso 1 1 calc R U . . .
H82B H 0.6503 0.5064 0.4898 0.042 Uiso 1 1 calc R U . . .
H82C H 0.7507 0.4819 0.4850 0.042 Uiso 1 1 calc R U . . .
C83 C 0.9939(3) 0.37998(13) 0.46595(14) 0.0151(7) Uani 1 1 d . . . . .
H83A H 0.9607 0.4043 0.4842 0.018 Uiso 1 1 calc R U . . .
H83B H 1.0647 0.3881 0.4757 0.018 Uiso 1 1 calc R U . . .
C84 C 0.9801(3) 0.32784(14) 0.48642(15) 0.0216(8) Uani 1 1 d . . . . .
H84A H 1.0095 0.3262 0.5258 0.032 Uiso 1 1 calc R U . . .
H84B H 1.0119 0.3036 0.4681 0.032 Uiso 1 1 calc R U . . .
H84C H 0.9099 0.3203 0.4785 0.032 Uiso 1 1 calc R U . . .
C85 C 1.1096(2) 0.36385(13) 0.38235(14) 0.0144(7) Uani 1 1 d . . . . .
H85A H 1.1250 0.3453 0.3521 0.017 Uiso 1 1 calc R U . . .
H85B H 1.1233 0.3418 0.4146 0.017 Uiso 1 1 calc R U . . .
C86 C 1.1769(3) 0.40941(15) 0.39558(16) 0.0222(8) Uani 1 1 d . . . . .
H86A H 1.2452 0.3986 0.4090 0.033 Uiso 1 1 calc R U . . .
H86B H 1.1588 0.4294 0.4236 0.033 Uiso 1 1 calc R U . . .
H86C H 1.1697 0.4294 0.3626 0.033 Uiso 1 1 calc R U . . .
C101 C 0.8092(3) 0.03260(12) 0.22673(15) 0.0144(7) Uani 1 1 d . . . . .
H10B H 0.7750 0.0572 0.1994 0.017 Uiso 1 1 calc R U . . .
H10C H 0.8679 0.0209 0.2162 0.017 Uiso 1 1 calc R U . . .
C102 C 0.8401(2) 0.05664(12) 0.28188(15) 0.0144(7) Uani 1 1 d . . . . .
H10D H 0.8774 0.0326 0.3089 0.017 Uiso 1 1 calc R U . . .
H10E H 0.8836 0.0851 0.2807 0.017 Uiso 1 1 calc R U . . .
C103 C 0.6603(2) 0.00806(12) 0.24388(15) 0.0140(7) Uani 1 1 d . . . . .
H10F H 0.6169 -0.0204 0.2452 0.017 Uiso 1 1 calc R U . . .
H10G H 0.6228 0.0321 0.2170 0.017 Uiso 1 1 calc R U . . .
C104 C 0.6918(3) 0.03212(12) 0.29910(15) 0.0149(7) Uani 1 1 d . . . . .
H10H H 0.6332 0.0437 0.3099 0.018 Uiso 1 1 calc R U . . .
H10I H 0.7264 0.0075 0.3263 0.018 Uiso 1 1 calc R U . . .
C105 C 0.6834(2) 0.28206(12) 0.27618(14) 0.0117(7) Uani 1 1 d . . . . .
C106 C 0.5410(3) 0.23807(13) 0.24770(15) 0.0161(7) Uani 1 1 d . . . . .
H10J H 0.5060 0.2076 0.2439 0.019 Uiso 1 1 calc R U . . .
C107 C 0.4897(3) 0.28100(13) 0.22886(16) 0.0190(8) Uani 1 1 d . . . . .
H10K H 0.4210 0.2807 0.2126 0.023 Uiso 1 1 calc R U . . .
C108 C 0.5436(3) 0.32420(13) 0.23495(15) 0.0165(7) Uani 1 1 d . . . . .
H10L H 0.5105 0.3541 0.2216 0.020 Uiso 1 1 calc R U . . .
C1S C 0.7579(5) 0.2534(2) 0.5898(2) 0.0515(15) Uani 1 1 d . . . . .
H1SA H 0.7276 0.2623 0.5508 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84095(10) 0.20378(6) 0.59198(5) 0.0535(4) Uani 1 1 d . . . . .
Cl2 Cl 0.66478(10) 0.23631(5) 0.61925(6) 0.0487(3) Uani 1 1 d . . . . .
Cl3 Cl 0.82386(14) 0.30569(6) 0.62339(6) 0.0657(5) Uani 1 1 d . . . . .
C2S C 0.4060(4) 0.27447(18) 0.4873(2) 0.0384(11) Uani 1 1 d . . . . .
H2SA H 0.3809 0.2644 0.5189 0.046 Uiso 1 1 calc R U . . .
Cl4 Cl 0.46432(10) 0.22344(5) 0.46769(7) 0.0536(4) Uani 1 1 d . . . . .
Cl5 Cl 0.48935(12) 0.32337(5) 0.50835(6) 0.0558(4) Uani 1 1 d . . . . .
Cl6 Cl 0.30777(10) 0.29356(5) 0.43567(8) 0.0652(5) Uani 1 1 d . . . . .
N1S N 0.7645(3) 0.27306(14) 0.05940(16) 0.0411(10) Uani 1 1 d . . . . .
C3S C 0.7374(3) 0.27567(14) 0.09738(17) 0.0272(9) Uani 1 1 d . . . . .
C4S C 0.7037(4) 0.27900(15) 0.14689(18) 0.0321(10) Uani 1 1 d . . . . .
H4A H 0.6357 0.2674 0.1392 0.048 Uiso 1 1 calc R U . . .
H4B H 0.7074 0.3135 0.1592 0.048 Uiso 1 1 calc R U . . .
H4C H 0.7455 0.2583 0.1754 0.048 Uiso 1 1 calc R U . . .
N2S N 0.7203(4) 0.28993(18) 0.4682(2) 0.0535(12) Uani 1 1 d . . . . .
C5S C 0.6566(4) 0.29334(17) 0.4300(2) 0.0346(11) Uani 1 1 d . . . . .
C6S C 0.5769(4) 0.2989(2) 0.38144(19) 0.0456(13) Uani 1 1 d . . . . .
H6C H 0.5602 0.2665 0.3641 0.068 Uiso 1 1 calc R U . . .
H6B H 0.5968 0.3214 0.3561 0.068 Uiso 1 1 calc R U . . .
H6A H 0.5196 0.3126 0.3912 0.068 Uiso 1 1 calc R U . . .
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Mg1 N4 87.43(11) . .
N1 Mg1 N2 92.71(12) . .
N4 Mg1 N2 176.70(12) . .
N1 Mg1 N3 178.65(12) . .
N4 Mg1 N3 92.70(12) . .
N2 Mg1 N3 87.08(12) . .
N1 Mg1 O2 89.03(10) . .
N4 Mg1 O2 89.16(10) . .
N2 Mg1 O2 87.55(10) . .
N3 Mg1 O2 89.63(10) . .
N1 Mg1 N101 89.23(10) . .
N4 Mg1 N101 94.06(11) . .
N2 Mg1 N101 89.23(11) . .
N3 Mg1 N101 92.10(11) . .
O2 Mg1 N101 176.27(10) . .
N6 Mg2 N8 179.67(13) . .
N6 Mg2 N7 92.14(12) . .
N8 Mg2 N7 87.96(12) . .
N6 Mg2 N9 87.87(11) . .
N8 Mg2 N9 92.02(12) . .
N7 Mg2 N9 177.22(12) . .
N6 Mg2 O1 89.24(10) . 2_655
N8 Mg2 O1 90.45(11) . 2_655
N7 Mg2 O1 87.59(10) . 2_655
N9 Mg2 O1 89.63(10) . 2_655
N6 Mg2 N102 91.82(10) . .
N8 Mg2 N102 88.50(11) . .
N7 Mg2 N102 88.09(10) . .
N9 Mg2 N102 94.69(10) . .
O1 Mg2 N102 175.59(10) 2_655 .
C103 O1 C101 109.6(2) . .
C103 O1 Mg2 123.31(19) . 2_645
C101 O1 Mg2 123.60(19) . 2_645
C104 O2 C102 109.3(2) . .
C104 O2 Mg1 122.84(19) . .
C102 O2 Mg1 122.97(19) . .
C4 N1 C1 107.9(3) . .
C4 N1 Mg1 122.6(2) . .
C1 N1 Mg1 129.3(2) . .
C6 N2 C9 106.5(3) . .
C6 N2 Mg1 124.8(2) . .
C9 N2 Mg1 128.5(2) . .
C14 N3 C11 106.7(3) . .
C14 N3 Mg1 124.3(2) . .
C11 N3 Mg1 128.9(2) . .
C16 N4 C19 107.6(3) . .
C16 N4 Mg1 122.7(2) . .
C19 N4 Mg1 129.5(2) . .
C41 N5 C38 109.9(3) . .
C41 N5 H5 127(3) . .
C38 N5 H5 123(3) . .
C54 N6 C51 107.2(3) . .
C54 N6 Mg2 123.6(2) . .
C51 N6 Mg2 129.2(2) . .
C56 N7 C59 106.8(3) . .
C56 N7 Mg2 124.9(2) . .
C59 N7 Mg2 127.9(2) . .
C64 N8 C61 106.8(3) . .
C64 N8 Mg2 125.0(2) . .
C61 N8 Mg2 128.2(2) . .
C66 N9 C69 107.6(3) . .
C66 N9 Mg2 123.0(2) . .
C69 N9 Mg2 128.9(2) . .
C106 N101 C105 116.1(3) . .
C106 N101 Mg1 112.1(2) . .
C105 N101 Mg1 131.4(2) . .
C108 N102 C105 115.7(3) . .
C108 N102 Mg2 113.4(2) . .
C105 N102 Mg2 130.8(2) . .
C105 N103 H3A 116(3) . .
C105 N103 H3B 117(3) . .
H3A N103 H3B 122(4) . .
N1 C1 C20 123.9(3) . .
N1 C1 C2 108.5(3) . .
C20 C1 C2 127.4(3) . .
C3 C2 C1 106.4(3) . .
C3 C2 C21 122.4(3) . .
C1 C2 C21 131.1(3) . .
C2 C3 C4 107.5(3) . .
C2 C3 C23 128.3(3) . .
C4 C3 C23 124.1(3) . .
N1 C4 C5 126.5(3) . .
N1 C4 C3 109.6(3) . .
C5 C4 C3 123.8(3) . .
C6 C5 C4 129.4(3) . .
C6 C5 H5A 115.3 . .
C4 C5 H5A 115.3 . .
N2 C6 C5 123.8(3) . .
N2 C6 C7 110.3(3) . .
C5 C6 C7 125.8(3) . .
C8 C7 C6 106.5(3) . .
C8 C7 C25 128.1(3) . .
C6 C7 C25 125.2(3) . .
C7 C8 C9 106.5(3) . .
C7 C8 C27 128.8(3) . .
C9 C8 C27 124.6(3) . .
N2 C9 C10 124.5(3) . .
N2 C9 C8 110.1(3) . .
C10 C9 C8 125.4(3) . .
C9 C10 C11 126.8(3) . .
C9 C10 H10A 116.6 . .
C11 C10 H10A 116.6 . .
N3 C11 C10 124.1(3) . .
N3 C11 C12 110.5(3) . .
C10 C11 C12 125.4(3) . .
C13 C12 C11 106.1(3) . .
C13 C12 C29 128.1(3) . .
C11 C12 C29 125.7(3) . .
C12 C13 C14 106.7(3) . .
C12 C13 C31 128.1(3) . .
C14 C13 C31 125.0(3) . .
N3 C14 C15 124.7(3) . .
N3 C14 C13 110.1(3) . .
C15 C14 C13 125.2(3) . .
C14 C15 C16 129.0(3) . .
C14 C15 H15A 115.5 . .
C16 C15 H15A 115.5 . .
N4 C16 C15 126.5(3) . .
N4 C16 C17 110.0(3) . .
C15 C16 C17 123.5(3) . .
C18 C17 C16 107.4(3) . .
C18 C17 C33 128.3(3) . .
C16 C17 C33 124.3(3) . .
C17 C18 C19 106.6(3) . .
C17 C18 C35 121.7(3) . .
C19 C18 C35 131.7(3) . .
N4 C19 C20 123.3(3) . .
N4 C19 C18 108.4(3) . .
C20 C19 C18 128.3(3) . .
C19 C20 C1 126.1(3) . .
C19 C20 C37 116.6(3) . .
C1 C20 C37 117.0(3) . .
C2 C21 C22 113.8(3) . .
C2 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
C2 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 113.4(3) . .
C3 C23 H23A 108.9 . .
C24 C23 H23A 108.9 . .
C3 C23 H23B 108.9 . .
C24 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 112.6(3) . .
C7 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C7 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 112.4(4) . .
C8 C27 H27A 109.1 . .
C28 C27 H27A 109.1 . .
C8 C27 H27B 109.1 . .
C28 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 C30 112.7(3) . .
C12 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
C12 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 112.6(3) . .
C13 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
C13 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C17 C33 C34 112.9(3) . .
C17 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
C17 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 C36 112.9(3) . .
C18 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
C18 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C20 117.3(3) . .
C38 C37 H37A 121.4 . .
C20 C37 H37A 121.4 . .
C39 C38 N5 107.3(3) . .
C39 C38 C37 129.2(3) . .
N5 C38 C37 123.5(3) . .
C38 C39 C40 107.7(3) . .
C38 C39 C43 125.5(3) . .
C40 C39 C43 126.8(3) . .
C38 C39 C43A 121.2(9) . .
C40 C39 C43A 125.0(9) . .
C41 C40 C39 107.5(3) . .
C41 C40 C45 124.2(3) . .
C39 C40 C45 128.2(3) . .
C41 C40 C45A 123.6(7) . .
C39 C40 C45A 124.0(7) . .
C40 C41 N5 107.6(3) . .
C40 C41 C42 128.7(3) . .
N5 C41 C42 123.6(3) . .
C41 C42 C70 116.2(3) . .
C41 C42 H42A 108.2 . .
C70 C42 H42A 108.2 . .
C41 C42 H42B 108.2 . .
C70 C42 H42B 108.2 . .
H42A C42 H42B 107.4 . .
C39 C43 C44 111.2(5) . .
C39 C43 H43A 109.4 . .
C44 C43 H43A 109.4 . .
C39 C43 H43B 109.4 . .
C44 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C44A C43A C39 94.4(19) . .
C44A C43A H43C 112.9 . .
C39 C43A H43C 112.9 . .
C44A C43A H43D 112.9 . .
C39 C43A H43D 112.9 . .
H43C C43A H43D 110.3 . .
C43A C44A H44D 109.5 . .
C43A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C43A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C46 C45 C40 110.7(6) . .
C46 C45 H45A 109.5 . .
C40 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C40 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C46A C45A C40 103.2(14) . .
C46A C45A H45C 111.1 . .
C40 C45A H45C 111.1 . .
C46A C45A H45D 111.1 . .
C40 C45A H45D 111.1 . .
H45C C45A H45D 109.1 . .
C45A C46A H46D 109.5 . .
C45A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C45A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
N6 C51 C70 123.3(3) . .
N6 C51 C52 108.8(3) . .
C70 C51 C52 127.7(3) . .
C53 C52 C51 106.2(3) . .
C53 C52 C71 123.2(3) . .
C51 C52 C71 130.4(3) . .
C52 C53 C54 107.6(3) . .
C52 C53 C73 127.3(3) . .
C54 C53 C73 125.0(3) . .
N6 C54 C55 125.7(3) . .
N6 C54 C53 110.1(3) . .
C55 C54 C53 124.2(3) . .
C56 C55 C54 129.1(3) . .
C56 C55 H55A 115.5 . .
C54 C55 H55A 115.5 . .
N7 C56 C55 124.3(3) . .
N7 C56 C57 110.3(3) . .
C55 C56 C57 125.4(3) . .
C58 C57 C56 106.2(3) . .
C58 C57 C75 128.2(3) . .
C56 C57 C75 125.4(3) . .
C57 C58 C59 106.6(3) . .
C57 C58 C77 128.3(3) . .
C59 C58 C77 125.0(3) . .
N7 C59 C60 124.4(3) . .
N7 C59 C58 110.1(3) . .
C60 C59 C58 125.5(3) . .
C59 C60 C61 127.1(3) . .
C59 C60 H60A 116.5 . .
C61 C60 H60A 116.5 . .
N8 C61 C60 124.2(3) . .
N8 C61 C62 109.9(3) . .
C60 C61 C62 125.8(3) . .
C63 C62 C61 106.7(3) . .
C63 C62 C79 128.5(3) . .
C61 C62 C79 124.7(3) . .
C62 C63 C64 106.6(3) . .
C62 C63 C81 128.7(3) . .
C64 C63 C81 124.5(3) . .
N8 C64 C65 124.4(3) . .
N8 C64 C63 110.1(3) . .
C65 C64 C63 125.5(3) . .
C64 C65 C66 129.0(3) . .
C64 C65 H65A 115.5 . .
C66 C65 H65A 115.5 . .
N9 C66 C65 126.3(3) . .
N9 C66 C67 110.0(3) . .
C65 C66 C67 123.6(3) . .
C68 C67 C66 107.8(3) . .
C68 C67 C83 127.1(3) . .
C66 C67 C83 125.1(3) . .
C67 C68 C69 106.0(3) . .
C67 C68 C85 120.6(3) . .
C69 C68 C85 133.4(3) . .
N9 C69 C70 123.4(3) . .
N9 C69 C68 108.6(3) . .
C70 C69 C68 128.0(3) . .
C69 C70 C51 126.8(3) . .
C69 C70 C42 116.2(3) . .
C51 C70 C42 116.8(3) . .
C52 C71 C72 113.7(3) . .
C52 C71 H71A 108.8 . .
C72 C71 H71A 108.8 . .
C52 C71 H71B 108.8 . .
C72 C71 H71B 108.8 . .
H71A C71 H71B 107.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C53 C73 C74 113.5(3) . .
C53 C73 H73A 108.9 . .
C74 C73 H73A 108.9 . .
C53 C73 H73B 108.9 . .
C74 C73 H73B 108.9 . .
H73A C73 H73B 107.7 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C57 C75 C76 112.6(3) . .
C57 C75 H75A 109.1 . .
C76 C75 H75A 109.1 . .
C57 C75 H75B 109.1 . .
C76 C75 H75B 109.1 . .
H75A C75 H75B 107.8 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C58 C77 C78 113.0(3) . .
C58 C77 H77A 109.0 . .
C78 C77 H77A 109.0 . .
C58 C77 H77B 109.0 . .
C78 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C62 C79 C80 111.6(3) . .
C62 C79 H79A 109.3 . .
C80 C79 H79A 109.3 . .
C62 C79 H79B 109.3 . .
C80 C79 H79B 109.3 . .
H79A C79 H79B 108.0 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 C63 111.8(3) . .
C82 C81 H81A 109.3 . .
C63 C81 H81A 109.3 . .
C82 C81 H81B 109.3 . .
C63 C81 H81B 109.3 . .
H81A C81 H81B 107.9 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C67 C83 C84 111.7(3) . .
C67 C83 H83A 109.3 . .
C84 C83 H83A 109.3 . .
C67 C83 H83B 109.3 . .
C84 C83 H83B 109.3 . .
H83A C83 H83B 107.9 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C68 C85 C86 113.2(3) . .
C68 C85 H85A 108.9 . .
C86 C85 H85A 108.9 . .
C68 C85 H85B 108.9 . .
C86 C85 H85B 108.9 . .
H85A C85 H85B 107.7 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O1 C101 C102 110.6(3) . .
O1 C101 H10B 109.5 . .
C102 C101 H10B 109.5 . .
O1 C101 H10C 109.5 . .
C102 C101 H10C 109.5 . .
H10B C101 H10C 108.1 . .
O2 C102 C101 110.5(3) . .
O2 C102 H10D 109.5 . .
C101 C102 H10D 109.5 . .
O2 C102 H10E 109.5 . .
C101 C102 H10E 109.5 . .
H10D C102 H10E 108.1 . .
O1 C103 C104 110.2(3) . .
O1 C103 H10F 109.6 . .
C104 C103 H10F 109.6 . .
O1 C103 H10G 109.6 . .
C104 C103 H10G 109.6 . .
H10F C103 H10G 108.1 . .
O2 C104 C103 110.7(3) . .
O2 C104 H10H 109.5 . .
C103 C104 H10H 109.5 . .
O2 C104 H10I 109.5 . .
C103 C104 H10I 109.5 . .
H10H C104 H10I 108.1 . .
N103 C105 N101 117.8(3) . .
N103 C105 N102 116.9(3) . .
N101 C105 N102 125.3(3) . .
N101 C106 C107 122.9(3) . .
N101 C106 H10J 118.6 . .
C107 C106 H10J 118.6 . .
C108 C107 C106 116.5(3) . .
C108 C107 H10K 121.7 . .
C106 C107 H10K 121.7 . .
N102 C108 C107 123.5(3) . .
N102 C108 H10L 118.3 . .
C107 C108 H10L 118.3 . .
Cl2 C1S Cl1 110.9(3) . .
Cl2 C1S Cl3 111.2(3) . .
Cl1 C1S Cl3 109.0(3) . .
Cl2 C1S H1SA 108.6 . .
Cl1 C1S H1SA 108.6 . .
Cl3 C1S H1SA 108.6 . .
Cl6 C2S Cl4 111.4(3) . .
Cl6 C2S Cl5 110.4(3) . .
Cl4 C2S Cl5 110.5(3) . .
Cl6 C2S H2SA 108.1 . .
Cl4 C2S H2SA 108.1 . .
Cl5 C2S H2SA 108.1 . .
N1S C3S C4S 179.3(5) . .
C3S C4S H4A 109.5 . .
C3S C4S H4B 109.5 . .
H4A C4S H4B 109.5 . .
C3S C4S H4C 109.5 . .
H4A C4S H4C 109.5 . .
H4B C4S H4C 109.5 . .
N2S C5S C6S 178.5(6) . .
C5S C6S H6C 109.5 . .
C5S C6S H6B 109.5 . .
H6C C6S H6B 109.5 . .
C5S C6S H6A 109.5 . .
H6C C6S H6A 109.5 . .
H6B C6S H6A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.070(3) .
Mg1 N4 2.077(3) .
Mg1 N2 2.080(3) .
Mg1 N3 2.081(3) .
Mg1 O2 2.272(3) .
Mg1 N101 2.447(3) .
Mg2 N6 2.066(3) .
Mg2 N8 2.074(3) .
Mg2 N7 2.078(3) .
Mg2 N9 2.078(3) .
Mg2 O1 2.229(3) 2_655
Mg2 N102 2.501(3) .
O1 C103 1.441(4) .
O1 C101 1.441(4) .
O1 Mg2 2.229(3) 2_645
O2 C104 1.439(4) .
O2 C102 1.440(4) .
N1 C4 1.370(4) .
N1 C1 1.375(4) .
N2 C6 1.365(4) .
N2 C9 1.368(4) .
N3 C14 1.363(4) .
N3 C11 1.363(4) .
N4 C16 1.366(4) .
N4 C19 1.383(4) .
N5 C41 1.373(4) .
N5 C38 1.378(4) .
N5 H5 0.78(4) .
N6 C54 1.366(4) .
N6 C51 1.382(4) .
N7 C56 1.359(4) .
N7 C59 1.367(4) .
N8 C64 1.365(4) .
N8 C61 1.369(4) .
N9 C66 1.364(4) .
N9 C69 1.382(4) .
N101 C106 1.334(5) .
N101 C105 1.356(4) .
N102 C108 1.331(5) .
N102 C105 1.363(4) .
N103 C105 1.343(5) .
N103 H3A 0.85(5) .
N103 H3B 0.78(5) .
C1 C20 1.429(5) .
C1 C2 1.480(5) .
C2 C3 1.362(5) .
C2 C21 1.513(5) .
C3 C4 1.449(5) .
C3 C23 1.504(5) .
C4 C5 1.402(5) .
C5 C6 1.399(5) .
C5 H5A 0.9500 .
C6 C7 1.453(5) .
C7 C8 1.362(5) .
C7 C25 1.498(5) .
C8 C9 1.457(5) .
C8 C27 1.503(5) .
C9 C10 1.391(5) .
C10 C11 1.404(5) .
C10 H10A 0.9500 .
C11 C12 1.456(5) .
C12 C13 1.364(5) .
C12 C29 1.505(5) .
C13 C14 1.457(5) .
C13 C31 1.501(5) .
C14 C15 1.395(5) .
C15 C16 1.404(5) .
C15 H15A 0.9500 .
C16 C17 1.443(5) .
C17 C18 1.367(5) .
C17 C33 1.505(5) .
C18 C19 1.476(5) .
C18 C35 1.517(5) .
C19 C20 1.421(5) .
C20 C37 1.515(4) .
C21 C22 1.522(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.534(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.522(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.529(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.526(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.529(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.532(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.534(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.494(5) .
C37 H37A 0.9500 .
C38 C39 1.374(5) .
C39 C40 1.422(5) .
C39 C43 1.498(6) .
C39 C43A 1.64(3) .
C40 C41 1.372(5) .
C40 C45 1.505(6) .
C40 C45A 1.60(2) .
C41 C42 1.494(4) .
C42 C70 1.510(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.503(9) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C43A C44A 1.62(4) .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45 C46 1.503(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C45A C46A 1.53(2) .
C45A H45C 0.9900 .
C45A H45D 0.9900 .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C51 C70 1.429(5) .
C51 C52 1.475(5) .
C52 C53 1.363(5) .
C52 C71 1.516(5) .
C53 C54 1.443(5) .
C53 C73 1.503(5) .
C54 C55 1.410(5) .
C55 C56 1.393(5) .
C55 H55A 0.9500 .
C56 C57 1.460(5) .
C57 C58 1.367(5) .
C57 C75 1.500(5) .
C58 C59 1.454(5) .
C58 C77 1.503(5) .
C59 C60 1.399(5) .
C60 C61 1.401(5) .
C60 H60A 0.9500 .
C61 C62 1.454(5) .
C62 C63 1.363(5) .
C62 C79 1.503(5) .
C63 C64 1.454(5) .
C63 C81 1.509(5) .
C64 C65 1.388(5) .
C65 C66 1.399(5) .
C65 H65A 0.9500 .
C66 C67 1.443(5) .
C67 C68 1.367(5) .
C67 C83 1.500(5) .
C68 C69 1.482(5) .
C68 C85 1.508(5) .
C69 C70 1.416(5) .
C71 C72 1.530(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.528(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.533(5) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.521(6) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.516(6) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.509(6) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C84 1.531(5) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C86 1.536(5) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C101 C102 1.503(5) .
C101 H10B 0.9900 .
C101 H10C 0.9900 .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
C103 C104 1.505(5) .
C103 H10F 0.9900 .
C103 H10G 0.9900 .
C104 H10H 0.9900 .
C104 H10I 0.9900 .
C106 C107 1.383(5) .
C106 H10J 0.9500 .
C107 C108 1.378(5) .
C107 H10K 0.9500 .
C108 H10L 0.9500 .
C1S Cl2 1.741(6) .
C1S Cl1 1.772(6) .
C1S Cl3 1.781(5) .
C1S H1SA 1.0000 .
C2S Cl6 1.718(5) .
C2S Cl4 1.745(5) .
C2S Cl5 1.756(5) .
C2S H2SA 1.0000 .
N1S C3S 1.133(5) .
C3S C4S 1.464(6) .
C4S H4A 0.9800 .
C4S H4B 0.9800 .
C4S H4C 0.9800 .
N2S C5S 1.141(7) .
C5S C6S 1.443(7) .
C6S H6C 0.9800 .
C6S H6B 0.9800 .
C6S H6A 0.9800 .
