#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:39:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048761.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_7048761
loop_
_publ_author_name
'Ma, Meimei'
'Wang, Huanhuan'
'Wang, Juju'
'Shen, Lingyi'
'Zhao, Yanxia'
'Xu, Wen-Hua'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Mg-Mg-bonded compounds with N,N'-dipp-substituted phenanthrene-diamido
 and o-phenylene-diamino ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2295
_journal_page_last               2299
_journal_paper_doi               10.1039/c9dt00028c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C50 H65 K Mg N2 O3'
_chemical_formula_weight         805.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2017-12-26 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.553(3)
_cell_angle_beta                 71.205(2)
_cell_angle_gamma                62.174(2)
_cell_formula_units_Z            2
_cell_length_a                   12.886(2)
_cell_length_b                   12.993(2)
_cell_length_c                   16.345(3)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.54
_cell_volume                     2287.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14819
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.288
_diffrn_reflns_theta_min         1.931
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4877
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0469
_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)+(0.0600P)²+0.5853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5671
_reflns_number_total             7982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00028c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048761--7048764.cif.
;
_cod_original_cell_volume        2287.4(7)
_cod_database_code               7048761
_shelx_shelxl_version_number     2014/7
_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   0.942
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
K1 K 0.67448(5) 0.21547(5) 0.25488(4) 0.02855(16) Uani 1 1 d . .
Mg1 Mg 0.58538(6) 0.46027(6) 0.41476(4) 0.01382(18) Uani 1 1 d . .
N2 N 0.59402(15) 0.48164(15) 0.28479(11) 0.0131(4) Uani 1 1 d . .
N1 N 0.76251(15) 0.34709(16) 0.36501(11) 0.0132(4) Uani 1 1 d . .
O6 O 0.86375(17) 0.01013(16) 0.21630(12) 0.0360(5) Uani 1 1 d . .
O5 O 0.65111(18) 0.15422(16) 0.11424(13) 0.0387(5) Uani 1 1 d . .
O4 O 0.51816(16) 0.14937(17) 0.37698(12) 0.0369(5) Uani 1 1 d . .
C53 C 0.84465(18) 0.31353(18) 0.41620(13) 0.0134(5) Uani 1 1 d . .
C2 C 0.71126(19) 0.42362(18) 0.23137(13) 0.0134(5) Uani 1 1 d . .
C1 C 0.80157(19) 0.34985(19) 0.27490(13) 0.0134(5) Uani 1 1 d . .
C57 C 0.84169(19) 0.22984(19) 0.48542(13) 0.0144(5) Uani 1 1 d . .
C54 C 0.92287(19) 0.36720(19) 0.40360(14) 0.0156(5) Uani 1 1 d . .
C6 C 0.92352(19) 0.27790(19) 0.22472(14) 0.0157(5) Uani 1 1 d . .
C66 C 0.5273(2) 0.6836(2) 0.21977(13) 0.0174(5) Uani 1 1 d . .
C3 C 0.74126(19) 0.42557(19) 0.13805(14) 0.0159(5) Uani 1 1 d . .
C64 C 0.9211(2) 0.1958(2) 0.53700(14) 0.0194(5) Uani 1 1 d . .
H64 H 0.9189 0.1397 0.5839 0.023 Uiso 1 1 calc R U
C70 C 0.38915(19) 0.59129(19) 0.26631(14) 0.0159(5) Uani 1 1 d . .
C58 C 0.7548(2) 0.1741(2) 0.50104(14) 0.0170(5) Uani 1 1 d . .
H58 H 0.6763 0.2373 0.4912 0.020 Uiso 1 1 calc R U
C7 C 1.0133(2) 0.18626(19) 0.26364(15) 0.0184(5) Uani 1 1 d . .
H7 H 0.9906 0.1663 0.3237 0.022 Uiso 1 1 calc R U
C67 C 0.4368(2) 0.7812(2) 0.18956(14) 0.0218(5) Uani 1 1 d . .
H67 H 0.4524 0.8466 0.1636 0.026 Uiso 1 1 calc R U
C55 C 1.0023(2) 0.3285(2) 0.45599(15) 0.0203(5) Uani 1 1 d . .
H55 H 1.0569 0.3623 0.4467 0.024 Uiso 1 1 calc R U
C71 C 0.36170(19) 0.4871(2) 0.30443(14) 0.0172(5) Uani 1 1 d . .
H71 H 0.4262 0.4327 0.3340 0.021 Uiso 1 1 calc R U
C61 C 0.9183(2) 0.4692(2) 0.33836(15) 0.0205(5) Uani 1 1 d . .
H61 H 0.8578 0.4837 0.3065 0.025 Uiso 1 1 calc R U
C56 C 1.0035(2) 0.2425(2) 0.52096(15) 0.0213(5) Uani 1 1 d . .
H56 H 1.0604 0.2154 0.5545 0.026 Uiso 1 1 calc R U
C69 C 0.3016(2) 0.6914(2) 0.23580(15) 0.0213(5) Uani 1 1 d . .
H69 H 0.2240 0.6952 0.2422 0.026 Uiso 1 1 calc R U
C65 C 0.50506(19) 0.58533(19) 0.25534(13) 0.0153(5) Uani 1 1 d . .
C5 C 0.9586(2) 0.2971(2) 0.13343(15) 0.0203(5) Uani 1 1 d . .
C68 C 0.3257(2) 0.7852(2) 0.19642(15) 0.0237(6) Uani 1 1 d . .
H68 H 0.2662 0.8518 0.1743 0.028 Uiso 1 1 calc R U
C14 C 0.6506(2) 0.4783(2) 0.09115(15) 0.0197(5) Uani 1 1 d . .
H14 H 0.5671 0.5082 0.1223 0.024 Uiso 1 1 calc R U
C111 C 0.6443(2) 0.6882(2) 0.21770(15) 0.0215(5) Uani 1 1 d . .
C4 C 0.8655(2) 0.3723(2) 0.08875(14) 0.0196(5) Uani 1 1 d . .
C8 C 1.1308(2) 0.1266(2) 0.21688(16) 0.0259(6) Uani 1 1 d . .
H8 H 1.1884 0.0666 0.2448 0.031 Uiso 1 1 calc R U
C13 C 0.6809(2) 0.4869(2) 0.00293(15) 0.0269(6) Uani 1 1 d . .
H13 H 0.6186 0.5212 -0.0265 0.032 Uiso 1 1 calc R U
C60 C 0.8031(2) 0.0828(2) 0.43484(15) 0.0233(5) Uani 1 1 d . .
H60A H 0.8741 0.0143 0.4475 0.035 Uiso 1 1 calc R U
H60B H 0.8266 0.1160 0.3765 0.035 Uiso 1 1 calc R U
H60C H 0.7394 0.0597 0.4383 0.035 Uiso 1 1 calc R U
C63 C 0.8738(2) 0.5791(2) 0.38521(17) 0.0298(6) Uani 1 1 d . .
H63A H 0.7943 0.5946 0.4265 0.045 Uiso 1 1 calc R U
H63B H 0.8662 0.6455 0.3429 0.045 Uiso 1 1 calc R U
H63C H 0.9322 0.5676 0.4163 0.045 Uiso 1 1 calc R U
C10 C 1.0815(2) 0.2361(2) 0.08765(15) 0.0280(6) Uani 1 1 d . .
H10 H 1.1060 0.2528 0.0271 0.034 Uiso 1 1 calc R U
C9 C 1.1665(2) 0.1534(2) 0.12856(17) 0.0311(6) Uani 1 1 d . .
H9 H 1.2490 0.1147 0.0968 0.037 Uiso 1 1 calc R U
C73 C 0.2394(2) 0.5189(2) 0.37222(16) 0.0266(6) Uani 1 1 d . .
H73A H 0.2361 0.5598 0.4180 0.040 Uiso 1 1 calc R U
H73B H 0.2301 0.4476 0.3973 0.040 Uiso 1 1 calc R U
H73C H 0.1735 0.5695 0.3449 0.040 Uiso 1 1 calc R U
C59 C 0.7260(2) 0.1225(2) 0.59239(15) 0.0290(6) Uani 1 1 d . .
H59A H 0.7997 0.0557 0.6029 0.044 Uiso 1 1 calc R U
H59B H 0.6630 0.0969 0.5997 0.044 Uiso 1 1 calc R U
H59C H 0.6968 0.1817 0.6337 0.044 Uiso 1 1 calc R U
C014 C 0.6157(2) 0.7798(2) 0.27825(17) 0.0289(6) Uani 1 1 d . .
H01A H 0.5609 0.8567 0.2586 0.043 Uiso 1 1 calc R U
H01B H 0.6914 0.7812 0.2775 0.043 Uiso 1 1 calc R U
H01C H 0.5765 0.7601 0.3373 0.043 Uiso 1 1 calc R U
C015 C 0.7139(2) 0.7130(2) 0.12581(16) 0.0310(6) Uani 1 1 d . .
H01D H 0.7315 0.6540 0.0878 0.047 Uiso 1 1 calc R U
H01E H 0.7904 0.7102 0.1277 0.047 Uiso 1 1 calc R U
H01F H 0.6640 0.7904 0.1035 0.047 Uiso 1 1 calc R U
C72 C 0.3709(2) 0.4213(2) 0.23235(16) 0.0301(6) Uani 1 1 d . .
H72A H 0.3077 0.4717 0.2025 0.045 Uiso 1 1 calc R U
H72B H 0.3595 0.3511 0.2575 0.045 Uiso 1 1 calc R U
H72C H 0.4512 0.3991 0.1909 0.045 Uiso 1 1 calc R U
C41 C 0.4514(2) 0.1891(2) 0.46318(18) 0.0338(6) Uani 1 1 d . .
H41A H 0.4202 0.2747 0.4630 0.041 Uiso 1 1 calc R U
H41B H 0.5043 0.1515 0.5032 0.041 Uiso 1 1 calc R U
C11 C 0.8918(2) 0.3882(2) -0.00188(16) 0.0327(7) Uani 1 1 d . .
H11 H 0.9745 0.3581 -0.0348 0.039 Uiso 1 1 calc R U
C12 C 0.8027(2) 0.4455(3) -0.04445(16) 0.0374(7) Uani 1 1 d . .
H12 H 0.8235 0.4571 -0.1057 0.045 Uiso 1 1 calc R U
C43 C 0.3266(2) 0.1519(2) 0.4056(2) 0.0402(7) Uani 1 1 d . .
H43A H 0.2873 0.1003 0.4105 0.048 Uiso 1 1 calc R U
H43B H 0.2763 0.2308 0.3840 0.048 Uiso 1 1 calc R U
C62 C 1.0413(2) 0.4461(2) 0.27098(17) 0.0321(6) Uani 1 1 d . .
H62A H 1.1016 0.4349 0.3003 0.048 Uiso 1 1 calc R U
H62B H 1.0316 0.5129 0.2288 0.048 Uiso 1 1 calc R U
H62C H 1.0689 0.3759 0.2411 0.048 Uiso 1 1 calc R U
C45 C 0.5972(3) 0.2261(3) 0.04697(18) 0.0383(7) Uani 1 1 d . .
H45A H 0.6565 0.2072 -0.0105 0.046 Uiso 1 1 calc R U
H45B H 0.5672 0.3096 0.0554 0.046 Uiso 1 1 calc R U
C42 C 0.3474(3) 0.1550(3) 0.4905(2) 0.0404(7) Uani 1 1 d . .
H42A H 0.3700 0.0776 0.5222 0.048 Uiso 1 1 calc R U
H42B H 0.2740 0.2133 0.5276 0.048 Uiso 1 1 calc R U
C44 C 0.4548(3) 0.1032(3) 0.3485(2) 0.0379(7) Uani 1 1 d . .
H44A H 0.4933 0.0170 0.3547 0.045 Uiso 1 1 calc R U
H44B H 0.4555 0.1277 0.2871 0.045 Uiso 1 1 calc R U
C50 C 0.9668(3) -0.1873(3) 0.18850(19) 0.0400(7) Uani 1 1 d . .
H50A H 0.9052 -0.2057 0.1792 0.048 Uiso 1 1 calc R U
H50B H 1.0340 -0.2605 0.2026 0.048 Uiso 1 1 calc R U
C46 C 0.4936(3) 0.1979(3) 0.0548(2) 0.0413(7) Uani 1 1 d . .
H46A H 0.4743 0.2118 -0.0015 0.050 Uiso 1 1 calc R U
H46B H 0.4197 0.2451 0.0983 0.050 Uiso 1 1 calc R U
C49 C 0.9109(3) -0.1026(3) 0.2590(2) 0.0451(8) Uani 1 1 d . .
H49A H 0.8450 -0.1159 0.3042 0.054 Uiso 1 1 calc R U
H49B H 0.9730 -0.1109 0.2862 0.054 Uiso 1 1 calc R U
C48 C 0.6567(3) 0.0425(3) 0.1089(2) 0.0461(8) Uani 1 1 d . .
H48A H 0.6580 -0.0025 0.1653 0.055 Uiso 1 1 calc R U
H48B H 0.7305 -0.0031 0.0646 0.055 Uiso 1 1 calc R U
C52 C 0.9528(3) 0.0037(3) 0.13508(19) 0.0447(8) Uani 1 1 d . .
H52A H 1.0134 0.0263 0.1410 0.054 Uiso 1 1 calc R U
H52B H 0.9132 0.0570 0.0905 0.054 Uiso 1 1 calc R U
C47 C 0.5418(3) 0.0692(3) 0.0836(2) 0.0528(9) Uani 1 1 d . .
H47A H 0.5614 0.0212 0.0359 0.063 Uiso 1 1 calc R U
H47B H 0.4815 0.0541 0.1336 0.063 Uiso 1 1 calc R U
C51 C 1.0140(3) -0.1211(3) 0.1097(2) 0.0502(8) Uani 1 1 d . .
H51A H 1.1036 -0.1522 0.0958 0.060 Uiso 1 1 calc R U
H51B H 0.9918 -0.1267 0.0586 0.060 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'
K K 0.2009 0.2494 '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
O6 K1 O4 100.73(6) . .
O6 K1 O5 74.95(6) . .
O4 K1 O5 98.35(6) . .
O6 K1 C2 120.17(6) . .
O4 K1 C2 131.25(6) . .
O5 K1 C2 116.06(6) . .
O6 K1 C1 99.99(6) . .
O4 K1 C1 128.14(6) . .
O5 K1 C1 132.90(6) . .
C2 K1 C1 27.63(6) . .
O6 K1 N2 144.46(6) . .
O4 K1 N2 106.57(6) . .
O5 K1 N2 121.83(5) . .
C2 K1 N2 25.91(5) . .
C1 K1 N2 44.89(5) . .
O6 K1 C3 109.64(6) . .
O4 K1 C3 149.60(6) . .
O5 K1 C3 90.90(6) . .
C2 K1 C3 25.92(6) . .
C1 K1 C3 45.79(6) . .
N2 K1 C3 45.55(5) . .
O6 K1 N1 105.11(6) . .
O4 K1 N1 104.48(5) . .
O5 K1 N1 156.65(5) . .
C2 K1 N1 43.08(5) . .
C1 K1 N1 23.82(5) . .
N2 K1 N1 46.34(4) . .
C3 K1 N1 66.80(5) . .
O6 K1 C6 77.56(6) . .
O4 K1 C6 141.84(6) . .
O5 K1 C6 117.31(6) . .
C2 K1 C6 44.00(5) . .
C1 K1 C6 24.09(5) . .
N2 K1 C6 66.91(5) . .
C3 K1 C6 48.98(5) . .
N1 K1 C6 42.51(5) . .
O6 K1 Mg1 133.56(5) . .
O4 K1 Mg1 86.55(5) . .
O5 K1 Mg1 149.89(4) . .
C2 K1 Mg1 46.52(4) . .
C1 K1 Mg1 46.23(4) . .
N2 K1 Mg1 30.48(3) . .
C3 K1 Mg1 71.77(4) . .
N1 K1 Mg1 30.50(3) . .
C6 K1 Mg1 69.70(4) . .
N1 Mg1 N2 79.37(7) . .
N1 Mg1 Mg1 138.84(6) . 2_666
N2 Mg1 Mg1 141.77(6) . 2_666
N1 Mg1 K1 58.52(6) . .
N2 Mg1 K1 52.10(5) . .
Mg1 Mg1 K1 136.81(4) 2_666 .
C2 N2 C65 121.77(17) . .
C2 N2 Mg1 114.03(13) . .
C65 N2 Mg1 117.77(14) . .
C2 N2 K1 64.40(11) . .
C65 N2 K1 129.42(14) . .
Mg1 N2 K1 97.42(6) . .
C1 N1 C53 121.56(17) . .
C1 N1 Mg1 114.82(13) . .
C53 N1 Mg1 117.79(13) . .
C1 N1 K1 60.86(11) . .
C53 N1 K1 138.14(13) . .
Mg1 N1 K1 90.99(6) . .
C49 O6 C52 105.4(2) . .
C49 O6 K1 136.76(17) . .
C52 O6 K1 117.67(16) . .
C45 O5 C48 104.4(2) . .
C45 O5 K1 129.81(16) . .
C48 O5 K1 123.21(17) . .
C44 O4 C41 109.1(2) . .
C44 O4 K1 117.08(16) . .
C41 O4 K1 129.60(15) . .
C57 C53 N1 118.36(19) . .
C57 C53 C54 119.45(19) . .
N1 C53 C54 122.04(19) . .
N2 C2 C1 115.49(18) . .
N2 C2 C3 124.65(19) . .
C1 C2 C3 119.54(19) . .
N2 C2 K1 89.69(12) . .
C1 C2 K1 81.03(13) . .
C3 C2 K1 93.15(13) . .
N1 C1 C2 115.67(18) . .
N1 C1 C6 124.92(19) . .
C2 C1 C6 119.28(19) . .
N1 C1 K1 95.32(12) . .
C2 C1 K1 71.34(12) . .
C6 C1 K1 98.21(13) . .
C64 C57 C53 119.5(2) . .
C64 C57 C58 120.7(2) . .
C53 C57 C58 119.78(19) . .
C55 C54 C53 118.8(2) . .
C55 C54 C61 119.0(2) . .
C53 C54 C61 122.15(19) . .
C5 C6 C7 116.9(2) . .
C5 C6 C1 120.48(19) . .
C7 C6 C1 122.6(2) . .
C5 C6 K1 102.13(14) . .
C7 C6 K1 110.66(14) . .
C1 C6 K1 57.69(11) . .
C67 C66 C65 118.7(2) . .
C67 C66 C111 119.4(2) . .
C65 C66 C111 121.8(2) . .
C14 C3 C4 117.2(2) . .
C14 C3 C2 122.6(2) . .
C4 C3 C2 120.28(19) . .
C14 C3 K1 101.57(14) . .
C4 C3 K1 107.33(14) . .
C2 C3 K1 60.92(11) . .
C56 C64 C57 121.0(2) . .
C56 C64 H64 119.5 . .
C57 C64 H64 119.5 . .
C69 C70 C65 119.2(2) . .
C69 C70 C71 119.6(2) . .
C65 C70 C71 121.02(19) . .
C59 C58 C57 113.90(19) . .
C59 C58 C60 110.68(19) . .
C57 C58 C60 110.81(18) . .
C59 C58 H58 107.0 . .
C57 C58 H58 107.0 . .
C60 C58 H58 107.0 . .
C8 C7 C6 122.0(2) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C68 C67 C66 121.8(2) . .
C68 C67 H67 119.1 . .
C66 C67 H67 119.1 . .
C56 C55 C54 121.5(2) . .
C56 C55 H55 119.2 . .
C54 C55 H55 119.2 . .
C70 C71 C73 113.53(19) . .
C70 C71 C72 110.49(19) . .
C73 C71 C72 110.95(19) . .
C70 C71 H71 107.2 . .
C73 C71 H71 107.2 . .
C72 C71 H71 107.2 . .
C54 C61 C63 110.08(19) . .
C54 C61 C62 113.20(19) . .
C63 C61 C62 110.0(2) . .
C54 C61 H61 107.8 . .
C63 C61 H61 107.8 . .
C62 C61 H61 107.8 . .
C55 C56 C64 119.5(2) . .
C55 C56 H56 120.2 . .
C64 C56 H56 120.2 . .
C68 C69 C70 121.2(2) . .
C68 C69 H69 119.4 . .
C70 C69 H69 119.4 . .
C66 C65 C70 119.49(19) . .
C66 C65 N2 122.0(2) . .
C70 C65 N2 118.4(2) . .
C10 C5 C6 119.2(2) . .
C10 C5 C4 121.6(2) . .
C6 C5 C4 119.1(2) . .
C67 C68 C69 119.3(2) . .
C67 C68 H68 120.3 . .
C69 C68 H68 120.3 . .
C13 C14 C3 121.7(2) . .
C13 C14 H14 119.2 . .
C3 C14 H14 119.2 . .
C66 C111 C014 109.90(19) . .
C66 C111 C015 112.9(2) . .
C014 C111 C015 110.3(2) . .
C11 C4 C3 118.5(2) . .
C11 C4 C5 122.3(2) . .
C3 C4 C5 119.1(2) . .
C7 C8 C9 120.3(2) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C14 C13 C12 120.4(2) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C9 C10 C5 121.6(2) . .
C9 C10 H10 119.2 . .
C5 C10 H10 119.2 . .
C10 C9 C8 119.6(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C111 C014 H01A 109.5 . .
C111 C014 H01B 109.5 . .
H01A C014 H01B 109.5 . .
C111 C014 H01C 109.5 . .
H01A C014 H01C 109.5 . .
H01B C014 H01C 109.5 . .
C111 C015 H01D 109.5 . .
C111 C015 H01E 109.5 . .
H01D C015 H01E 109.5 . .
C111 C015 H01F 109.5 . .
H01D C015 H01F 109.5 . .
H01E C015 H01F 109.5 . .
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 . .
O4 C41 C42 105.9(2) . .
O4 C41 H41A 110.6 . .
C42 C41 H41A 110.6 . .
O4 C41 H41B 110.6 . .
C42 C41 H41B 110.6 . .
H41A C41 H41B 108.7 . .
C12 C11 C4 122.3(2) . .
C12 C11 H11 118.8 . .
C4 C11 H11 118.8 . .
C11 C12 C13 119.4(2) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C44 C43 C42 101.4(2) . .
C44 C43 H43A 111.5 . .
C42 C43 H43A 111.5 . .
C44 C43 H43B 111.5 . .
C42 C43 H43B 111.5 . .
H43A C43 H43B 109.3 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O5 C45 C46 104.3(2) . .
O5 C45 H45A 110.9 . .
C46 C45 H45A 110.9 . .
O5 C45 H45B 110.9 . .
C46 C45 H45B 110.9 . .
H45A C45 H45B 108.9 . .
C43 C42 C41 103.1(2) . .
C43 C42 H42A 111.1 . .
C41 C42 H42A 111.1 . .
C43 C42 H42B 111.1 . .
C41 C42 H42B 111.1 . .
H42A C42 H42B 109.1 . .
O4 C44 C43 105.9(2) . .
O4 C44 H44A 110.6 . .
C43 C44 H44A 110.6 . .
O4 C44 H44B 110.6 . .
C43 C44 H44B 110.6 . .
H44A C44 H44B 108.7 . .
C49 C50 C51 102.9(3) . .
C49 C50 H50A 111.2 . .
C51 C50 H50A 111.2 . .
C49 C50 H50B 111.2 . .
C51 C50 H50B 111.2 . .
H50A C50 H50B 109.1 . .
C45 C46 C47 103.3(2) . .
C45 C46 H46A 111.1 . .
C47 C46 H46A 111.1 . .
C45 C46 H46B 111.1 . .
C47 C46 H46B 111.1 . .
H46A C46 H46B 109.1 . .
O6 C49 C50 105.0(2) . .
O6 C49 H49A 110.7 . .
C50 C49 H49A 110.7 . .
O6 C49 H49B 110.7 . .
C50 C49 H49B 110.7 . .
H49A C49 H49B 108.8 . .
O5 C48 C47 105.5(2) . .
O5 C48 H48A 110.6 . .
C47 C48 H48A 110.6 . .
O5 C48 H48B 110.6 . .
C47 C48 H48B 110.6 . .
H48A C48 H48B 108.8 . .
O6 C52 C51 107.0(2) . .
O6 C52 H52A 110.3 . .
C51 C52 H52A 110.3 . .
O6 C52 H52B 110.3 . .
C51 C52 H52B 110.3 . .
H52A C52 H52B 108.6 . .
C46 C47 C48 104.4(3) . .
C46 C47 H47A 110.9 . .
C48 C47 H47A 110.9 . .
C46 C47 H47B 110.9 . .
C48 C47 H47B 110.9 . .
H47A C47 H47B 108.9 . .
C52 C51 C50 104.8(2) . .
C52 C51 H51A 110.8 . .
C50 C51 H51A 110.8 . .
C52 C51 H51B 110.8 . .
C50 C51 H51B 110.8 . .
H51A C51 H51B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O6 2.6582(19) .
K1 O4 2.6688(19) .
K1 O5 2.721(2) .
K1 C2 2.890(2) .
K1 C1 3.013(2) .
K1 N2 3.205(2) .
K1 C3 3.302(2) .
K1 N1 3.435(2) .
K1 C6 3.529(2) .
K1 Mg1 4.0276(11) .
Mg1 N1 2.0442(19) .
Mg1 N2 2.0604(19) .
Mg1 Mg1 2.9568(14) 2_666
N2 C2 1.400(3) .
N2 C65 1.420(3) .
N1 C1 1.393(3) .
N1 C53 1.416(3) .
O6 C49 1.427(3) .
O6 C52 1.435(3) .
O5 C45 1.429(3) .
O5 C48 1.439(3) .
O4 C44 1.434(3) .
O4 C41 1.444(3) .
C53 C57 1.410(3) .
C53 C54 1.418(3) .
C2 C1 1.415(3) .
C2 C3 1.446(3) .
C1 C6 1.456(3) .
C57 C64 1.393(3) .
C57 C58 1.531(3) .
C54 C55 1.396(3) .
C54 C61 1.518(3) .
C6 C5 1.420(3) .
C6 C7 1.431(3) .
C66 C67 1.398(3) .
C66 C65 1.411(3) .
C66 C111 1.526(3) .
C3 C14 1.429(3) .
C3 C4 1.431(3) .
C64 C56 1.386(3) .
C64 H64 0.9500 .
C70 C69 1.396(3) .
C70 C65 1.412(3) .
C70 C71 1.522(3) .
C58 C59 1.514(3) .
C58 C60 1.534(3) .
C58 H58 1.0000 .
C7 C8 1.368(3) .
C7 H7 0.9500 .
C67 C68 1.376(3) .
C67 H67 0.9500 .
C55 C56 1.379(3) .
C55 H55 0.9500 .
C71 C73 1.527(3) .
C71 C72 1.532(3) .
C71 H71 1.0000 .
C61 C63 1.529(3) .
C61 C62 1.542(3) .
C61 H61 1.0000 .
C56 H56 0.9500 .
C69 C68 1.382(3) .
C69 H69 0.9500 .
C5 C10 1.413(3) .
C5 C4 1.454(3) .
C68 H68 0.9500 .
C14 C13 1.363(3) .
C14 H14 0.9500 .
C111 C014 1.535(3) .
C111 C015 1.540(3) .
C4 C11 1.404(3) .
C8 C9 1.392(3) .
C8 H8 0.9500 .
C13 C12 1.395(4) .
C13 H13 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C10 C9 1.375(4) .
C10 H10 0.9500 .
C9 H9 0.9500 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C014 H01A 0.9800 .
C014 H01B 0.9800 .
C014 H01C 0.9800 .
C015 H01D 0.9800 .
C015 H01E 0.9800 .
C015 H01F 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C41 C42 1.512(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C11 C12 1.367(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C43 C44 1.505(4) .
C43 C42 1.508(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C45 C46 1.504(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C50 C49 1.512(4) .
C50 C51 1.521(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C46 C47 1.521(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C48 C47 1.529(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C52 C51 1.512(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
