#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:39:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048762.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_7048762
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            'C92 H140 K2 Mg2 N10 O8'
_chemical_formula_weight         1640.95
_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                104.191(3)
_cell_angle_beta                 92.282(3)
_cell_angle_gamma                110.287(3)
_cell_formula_units_Z            1
_cell_length_a                   9.703(3)
_cell_length_b                   13.489(4)
_cell_length_c                   19.372(5)
_cell_measurement_reflns_used    7789
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.19
_cell_volume                     2283.8(11)
_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      123(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13421
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4585
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0592
_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)+(0.0200P)²+5.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6002
_reflns_number_total             7652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00028c2.cif
_cod_data_source_block           5
_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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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        2283.9(11)
_cod_database_code               7048762
_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   0.949
_shelx_estimated_absorpt_t_max   0.957
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
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.76471(10) 0.28705(7) 0.75174(5) 0.0143(2) Uani 1 1 d . . .
K1 K 0.65720(8) -0.02756(5) 0.41561(3) 0.02347(18) Uani 1 1 d . . .
O1 O 0.9414(2) 0.42592(16) 0.73685(11) 0.0218(5) Uani 1 1 d . . .
O2 O 0.9215(2) 0.29855(17) 0.83448(11) 0.0224(5) Uani 1 1 d . . .
O3 O 0.9150(3) 0.1478(2) 0.43555(13) 0.0370(6) Uani 1 1 d . . .
C45 C 0.1345(6) 0.9641(5) 0.9158(3) 0.0773(16) Uani 1 1 d . . .
H45A H 0.1543 0.9689 0.9673 0.093 Uiso 1 1 calc R U .
H45B H 0.1898 1.0367 0.9082 0.093 Uiso 1 1 calc R U .
N1 N 0.5971(3) 0.33564(18) 0.72537(12) 0.0148(5) Uani 1 1 d . . .
N2 N 0.5911(3) 0.17657(19) 0.78432(12) 0.0152(5) Uani 1 1 d . . .
N3 N 0.8116(3) 0.1847(2) 0.66322(13) 0.0200(5) Uani 1 1 d . . .
N4 N 0.7305(3) 0.1212(2) 0.61241(13) 0.0183(5) Uani 1 1 d . . .
N5 N 0.6509(3) 0.0575(2) 0.56148(14) 0.0261(6) Uani 1 1 d . . .
C1 C 0.4605(3) 0.2552(2) 0.72039(14) 0.0145(6) Uani 1 1 d . . .
C2 C 0.4571(3) 0.1685(2) 0.75309(14) 0.0145(6) Uani 1 1 d . . .
C3 C 0.3189(3) 0.0862(2) 0.75060(15) 0.0173(6) Uani 1 1 d . . .
H3 H 0.3131 0.0300 0.7769 0.021 Uiso 1 1 calc R U .
C4 C 0.1876(3) 0.0856(2) 0.71795(16) 0.0193(6) Uani 1 1 d . . .
H4 H 0.0903 0.0316 0.7232 0.023 Uiso 1 1 calc R U .
C5 C 0.1902(3) 0.1669(2) 0.68585(15) 0.0189(6) Uani 1 1 d . . .
H5 H 0.0954 0.1715 0.6675 0.023 Uiso 1 1 calc R U .
C6 C 0.3269(3) 0.2509(2) 0.68798(15) 0.0165(6) Uani 1 1 d . . .
H6 H 0.3280 0.3113 0.6664 0.020 Uiso 1 1 calc R U .
C7 C 0.5952(3) 0.4249(2) 0.70041(15) 0.0143(6) Uani 1 1 d . . .
C8 C 0.5963(3) 0.5218(2) 0.74981(15) 0.0174(6) Uani 1 1 d . . .
C9 C 0.5917(3) 0.6086(2) 0.72463(16) 0.0220(7) Uani 1 1 d . . .
H9 H 0.5917 0.6734 0.7579 0.026 Uiso 1 1 calc R U .
C10 C 0.5871(4) 0.6030(2) 0.65218(17) 0.0234(7) Uani 1 1 d . . .
H10 H 0.5824 0.6627 0.6357 0.028 Uiso 1 1 calc R U .
C11 C 0.5895(3) 0.5092(2) 0.60414(16) 0.0214(6) Uani 1 1 d . . .
H11 H 0.5877 0.5054 0.5545 0.026 Uiso 1 1 calc R U .
C12 C 0.5943(3) 0.4212(2) 0.62674(15) 0.0172(6) Uani 1 1 d . . .
C13 C 0.5979(4) 0.5286(3) 0.82951(16) 0.0230(7) Uani 1 1 d . . .
H13 H 0.6429 0.4760 0.8390 0.028 Uiso 1 1 calc R U .
C14 C 0.6909(4) 0.6422(3) 0.87889(18) 0.0367(9) Uani 1 1 d . . .
H14A H 0.6436 0.6944 0.8749 0.055 Uiso 1 1 calc R U .
H14B H 0.7904 0.6667 0.8648 0.055 Uiso 1 1 calc R U .
H14C H 0.6983 0.6383 0.9287 0.055 Uiso 1 1 calc R U .
C15 C 0.4408(4) 0.4916(3) 0.84853(18) 0.0364(9) Uani 1 1 d . . .
H15A H 0.3950 0.5437 0.8422 0.055 Uiso 1 1 calc R U .
H15B H 0.4439 0.4890 0.8987 0.055 Uiso 1 1 calc R U .
H15C H 0.3824 0.4183 0.8170 0.055 Uiso 1 1 calc R U .
C16 C 0.5997(3) 0.3201(2) 0.57317(15) 0.0206(6) Uani 1 1 d . . .
H16 H 0.6004 0.2660 0.6003 0.025 Uiso 1 1 calc R U .
C17 C 0.4651(4) 0.2648(3) 0.51550(17) 0.0295(7) Uani 1 1 d . . .
H17A H 0.3745 0.2493 0.5383 0.044 Uiso 1 1 calc R U .
H17B H 0.4685 0.1958 0.4857 0.044 Uiso 1 1 calc R U .
H17C H 0.4657 0.3136 0.4854 0.044 Uiso 1 1 calc R U .
C18 C 0.7422(4) 0.3479(3) 0.5389(2) 0.0387(9) Uani 1 1 d . . .
H18A H 0.7409 0.3960 0.5085 0.058 Uiso 1 1 calc R U .
H18B H 0.7494 0.2800 0.5094 0.058 Uiso 1 1 calc R U .
H18C H 0.8278 0.3854 0.5767 0.058 Uiso 1 1 calc R U .
C19 C 0.5900(3) 0.1028(2) 0.82529(15) 0.0153(6) Uani 1 1 d . . .
C20 C 0.5802(3) -0.0060(2) 0.79317(15) 0.0166(6) Uani 1 1 d . . .
C21 C 0.5893(3) -0.0725(2) 0.83637(16) 0.0204(6) Uani 1 1 d . . .
H21 H 0.5843 -0.1451 0.8145 0.024 Uiso 1 1 calc R U .
C22 C 0.6053(4) -0.0356(3) 0.90990(16) 0.0232(7) Uani 1 1 d . . .
H22 H 0.6103 -0.0826 0.9385 0.028 Uiso 1 1 calc R U .
C23 C 0.6141(3) 0.0702(2) 0.94213(15) 0.0216(6) Uani 1 1 d . . .
H23 H 0.6252 0.0956 0.9931 0.026 Uiso 1 1 calc R U .
C24 C 0.6070(3) 0.1403(2) 0.90096(15) 0.0175(6) Uani 1 1 d . . .
C25 C 0.5634(3) -0.0511(2) 0.71199(15) 0.0188(6) Uani 1 1 d . . .
H25 H 0.5545 0.0065 0.6899 0.023 Uiso 1 1 calc R U .
C26 C 0.4233(4) -0.1540(3) 0.68382(17) 0.0272(7) Uani 1 1 d . . .
H26A H 0.4315 -0.2130 0.7028 0.041 Uiso 1 1 calc R U .
H26B H 0.4116 -0.1775 0.6312 0.041 Uiso 1 1 calc R U .
H26C H 0.3368 -0.1375 0.6994 0.041 Uiso 1 1 calc R U .
C27 C 0.7004(4) -0.0755(3) 0.68870(16) 0.0232(7) Uani 1 1 d . . .
H27A H 0.7886 -0.0078 0.7044 0.035 Uiso 1 1 calc R U .
H27B H 0.6872 -0.1037 0.6362 0.035 Uiso 1 1 calc R U .
H27C H 0.7128 -0.1306 0.7106 0.035 Uiso 1 1 calc R U .
C28 C 0.6147(4) 0.2563(2) 0.93700(15) 0.0220(7) Uani 1 1 d . . .
H28 H 0.6681 0.3045 0.9072 0.026 Uiso 1 1 calc R U .
C29 C 0.7005(4) 0.3046(3) 1.01314(17) 0.0323(8) Uani 1 1 d . . .
H29A H 0.7146 0.3826 1.0302 0.048 Uiso 1 1 calc R U .
H29B H 0.7974 0.2971 1.0126 0.048 Uiso 1 1 calc R U .
H29C H 0.6443 0.2650 1.0453 0.048 Uiso 1 1 calc R U .
C30 C 0.4604(4) 0.2611(3) 0.93841(18) 0.0333(8) Uani 1 1 d . . .
H30A H 0.4061 0.2306 0.8896 0.050 Uiso 1 1 calc R U .
H30B H 0.4688 0.3377 0.9569 0.050 Uiso 1 1 calc R U .
H30C H 0.4069 0.2181 0.9696 0.050 Uiso 1 1 calc R U .
C31 C 0.9653(4) 0.5421(3) 0.7566(2) 0.0304(8) Uani 1 1 d . . .
H31A H 0.9377 0.5648 0.8050 0.037 Uiso 1 1 calc R U .
H31B H 0.9050 0.5584 0.7216 0.037 Uiso 1 1 calc R U .
C32 C 1.1278(4) 0.6015(3) 0.7562(2) 0.0367(9) Uani 1 1 d . . .
H32A H 1.1862 0.6154 0.8030 0.044 Uiso 1 1 calc R U .
H32B H 1.1466 0.6722 0.7446 0.044 Uiso 1 1 calc R U .
C33 C 1.1634(4) 0.5210(3) 0.6973(2) 0.0348(8) Uani 1 1 d . . .
H33A H 1.1337 0.5260 0.6492 0.042 Uiso 1 1 calc R U .
H33B H 1.2705 0.5335 0.7030 0.042 Uiso 1 1 calc R U .
C34 C 1.0718(4) 0.4120(3) 0.70850(19) 0.0274(7) Uani 1 1 d . . .
H34A H 1.0430 0.3534 0.6625 0.033 Uiso 1 1 calc R U .
H34B H 1.1283 0.3921 0.7430 0.033 Uiso 1 1 calc R U .
C35 C 1.0081(4) 0.3952(3) 0.89131(17) 0.0295(7) Uani 1 1 d . . .
H35A H 0.9424 0.4264 0.9194 0.035 Uiso 1 1 calc R U .
H35B H 1.0748 0.4520 0.8712 0.035 Uiso 1 1 calc R U .
C36 C 1.0967(4) 0.3585(3) 0.93807(19) 0.0393(9) Uani 1 1 d . . .
H36A H 1.0444 0.3387 0.9784 0.047 Uiso 1 1 calc R U .
H36B H 1.1959 0.4160 0.9574 0.047 Uiso 1 1 calc R U .
C37 C 1.1088(8) 0.2502(6) 0.8813(4) 0.0327(16) Uani 0.5 1 d . . P
C38 C 0.9678(4) 0.2085(3) 0.83784(18) 0.0297(7) Uani 1 1 d . . .
H38A H 0.8936 0.1566 0.8586 0.036 Uiso 1 1 calc R U .
H38B H 0.9747 0.1682 0.7888 0.036 Uiso 1 1 calc R U .
C39 C 1.0140(4) 0.2105(3) 0.5007(2) 0.0427(9) Uani 1 1 d . . .
H39A H 1.0880 0.1773 0.5079 0.051 Uiso 1 1 calc R U .
H39B H 0.9583 0.2127 0.5424 0.051 Uiso 1 1 calc R U .
C40 C 1.0906(4) 0.3260(3) 0.4930(2) 0.0436(10) Uani 1 1 d . . .
H40A H 1.0628 0.3802 0.5282 0.052 Uiso 1 1 calc R U .
H40B H 1.1998 0.3479 0.5002 0.052 Uiso 1 1 calc R U .
C41 C 1.0354(5) 0.3180(3) 0.4168(2) 0.0466(10) Uani 1 1 d . . .
H41A H 0.9544 0.3465 0.4157 0.056 Uiso 1 1 calc R U .
H41B H 1.1167 0.3587 0.3933 0.056 Uiso 1 1 calc R U .
C42 C 0.9809(4) 0.1974(3) 0.3817(2) 0.0404(9) Uani 1 1 d . . .
H42A H 0.9069 0.1768 0.3390 0.048 Uiso 1 1 calc R U .
H42B H 1.0640 0.1743 0.3666 0.048 Uiso 1 1 calc R U .
C43 C -0.0260(5) 0.9301(4) 0.8932(3) 0.0672(14) Uani 1 1 d . . .
H43A H -0.0562 0.9944 0.8995 0.081 Uiso 1 1 calc R U .
H43B H -0.0857 0.8803 0.9199 0.081 Uiso 1 1 calc R U .
C44 C -0.0397(5) 0.8712(5) 0.8147(3) 0.0641(15) Uani 1 1 d . . .
H44A H -0.1326 0.8055 0.8005 0.077 Uiso 1 1 calc R U .
H44B H -0.0420 0.9205 0.7847 0.077 Uiso 1 1 calc R U .
O4 O 0.0823(5) 0.8400(3) 0.80500(18) 0.0838(13) Uani 1 1 d . . .
C46 C 0.1783(5) 0.8780(4) 0.8703(2) 0.0543(11) Uani 1 1 d . . .
H46A H 0.2830 0.9087 0.8623 0.065 Uiso 1 1 calc R U .
H46B H 0.1658 0.8175 0.8928 0.065 Uiso 1 1 calc R U .
C37A C 1.0336(9) 0.2410(6) 0.9186(4) 0.0335(16) Uani 0.5 1 d . . P
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
N1 Mg1 N2 80.42(10) . .
N1 Mg1 N3 112.68(10) . .
N2 Mg1 N3 102.03(10) . .
N1 Mg1 O2 145.75(10) . .
N2 Mg1 O2 93.63(10) . .
N3 Mg1 O2 101.56(10) . .
N1 Mg1 O1 95.88(9) . .
N2 Mg1 O1 168.27(10) . .
N3 Mg1 O1 89.68(10) . .
O2 Mg1 O1 83.15(9) . .
N1 Mg1 C1 26.63(9) . .
N2 Mg1 C1 55.50(9) . .
N3 Mg1 C1 105.86(10) . .
O2 Mg1 C1 142.07(9) . .
O1 Mg1 C1 122.22(9) . .
N1 Mg1 C2 55.54(9) . .
N2 Mg1 C2 26.51(9) . .
N3 Mg1 C2 101.94(9) . .
O2 Mg1 C2 119.10(9) . .
O1 Mg1 C2 151.39(9) . .
C1 Mg1 C2 29.46(8) . .
O3 K1 N5 84.86(8) . .
O3 K1 N5 135.29(8) . 2_656
N5 K1 N5 71.18(9) . 2_656
O3 K1 C4 75.15(8) . 2_656
N5 K1 C4 154.18(8) . 2_656
N5 K1 C4 134.64(8) 2_656 2_656
O3 K1 C5 87.28(8) . 2_656
N5 K1 C5 140.11(8) . 2_656
N5 K1 C5 134.78(8) 2_656 2_656
C4 K1 C5 25.44(8) 2_656 2_656
O3 K1 C3 88.53(7) . 2_656
N5 K1 C3 171.25(8) . 2_656
N5 K1 C3 110.21(8) 2_656 2_656
C4 K1 C3 25.69(8) 2_656 2_656
C5 K1 C3 44.86(8) 2_656 2_656
O3 K1 C6 112.60(8) . 2_656
N5 K1 C6 137.18(8) . 2_656
N5 K1 C6 110.56(8) 2_656 2_656
C4 K1 C6 44.24(7) 2_656 2_656
C5 K1 C6 25.35(7) 2_656 2_656
C3 K1 C6 51.07(7) 2_656 2_656
O3 K1 C2 113.58(7) . 2_656
N5 K1 C2 160.20(8) . 2_656
N5 K1 C2 89.88(7) 2_656 2_656
C4 K1 C2 45.01(7) 2_656 2_656
C5 K1 C2 52.45(7) 2_656 2_656
C3 K1 C2 25.10(7) 2_656 2_656
C6 K1 C2 43.98(7) 2_656 2_656
O3 K1 C1 127.09(7) . 2_656
N5 K1 C1 144.23(8) . 2_656
N5 K1 C1 90.46(7) 2_656 2_656
C4 K1 C1 51.95(7) 2_656 2_656
C5 K1 C1 44.56(7) 2_656 2_656
C3 K1 C1 44.21(7) 2_656 2_656
C6 K1 C1 24.49(7) 2_656 2_656
C2 K1 C1 25.41(7) 2_656 2_656
O3 K1 K1 113.26(6) . 2_656
N5 K1 K1 36.68(6) . 2_656
N5 K1 K1 34.50(5) 2_656 2_656
C4 K1 K1 169.13(6) 2_656 2_656
C5 K1 K1 154.64(6) 2_656 2_656
C3 K1 K1 144.04(6) 2_656 2_656
C6 K1 K1 131.34(6) 2_656 2_656
C2 K1 K1 124.17(6) 2_656 2_656
C1 K1 K1 119.38(5) 2_656 2_656
C31 O1 C34 108.5(2) . .
C31 O1 Mg1 131.25(19) . .
C34 O1 Mg1 119.97(18) . .
C35 O2 C38 109.6(2) . .
C35 O2 Mg1 127.24(19) . .
C38 O2 Mg1 122.97(19) . .
C42 O3 C39 105.1(3) . .
C42 O3 K1 126.5(2) . .
C39 O3 K1 128.4(2) . .
C43 C45 C46 105.2(4) . .
C43 C45 H45A 110.7 . .
C46 C45 H45A 110.7 . .
C43 C45 H45B 110.7 . .
C46 C45 H45B 110.7 . .
H45A C45 H45B 108.8 . .
C1 N1 C7 114.9(2) . .
C1 N1 Mg1 111.54(18) . .
C7 N1 Mg1 132.57(19) . .
C2 N2 C19 117.4(2) . .
C2 N2 Mg1 111.22(17) . .
C19 N2 Mg1 130.94(19) . .
N4 N3 Mg1 128.8(2) . .
N5 N4 N3 179.2(3) . .
N4 N5 K1 139.4(2) . .
N4 N5 K1 108.82(19) . 2_656
K1 N5 K1 108.83(9) . 2_656
N1 C1 C6 125.8(3) . .
N1 C1 C2 116.1(3) . .
C6 C1 C2 118.1(3) . .
N1 C1 Mg1 41.84(13) . .
C6 C1 Mg1 163.1(2) . .
C2 C1 Mg1 75.73(16) . .
N1 C1 K1 120.90(16) . 2_656
C6 C1 K1 74.55(16) . 2_656
C2 C1 K1 75.49(15) . 2_656
Mg1 C1 K1 101.62(8) . 2_656
N2 C2 C3 126.5(3) . .
N2 C2 C1 115.8(2) . .
C3 C2 C1 117.7(3) . .
N2 C2 Mg1 42.27(13) . .
C3 C2 Mg1 164.5(2) . .
C1 C2 Mg1 74.81(16) . .
N2 C2 K1 118.80(17) . 2_656
C3 C2 K1 72.84(16) . 2_656
C1 C2 K1 79.09(15) . 2_656
Mg1 C2 K1 102.48(8) . 2_656
C4 C3 C2 122.3(3) . .
C4 C3 K1 75.40(16) . 2_656
C2 C3 K1 82.05(16) . 2_656
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
K1 C3 H3 118.7 2_656 .
C5 C4 C3 120.4(3) . .
C5 C4 K1 78.76(17) . 2_656
C3 C4 K1 78.91(17) . 2_656
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
K1 C4 H4 119.6 2_656 .
C4 C5 C6 118.7(3) . .
C4 C5 K1 75.80(17) . 2_656
C6 C5 K1 80.89(16) . 2_656
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
K1 C5 H5 120.4 2_656 .
C1 C6 C5 122.9(3) . .
C1 C6 K1 80.96(16) . 2_656
C5 C6 K1 73.76(16) . 2_656
C1 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
K1 C6 H6 118.5 2_656 .
N1 C7 C8 119.7(2) . .
N1 C7 C12 121.7(2) . .
C8 C7 C12 118.6(3) . .
C9 C8 C7 119.4(3) . .
C9 C8 C13 120.7(3) . .
C7 C8 C13 119.9(3) . .
C10 C9 C8 121.5(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C11 C10 C9 119.0(3) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C12 C11 C10 121.4(3) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C7 120.0(3) . .
C11 C12 C16 120.4(3) . .
C7 C12 C16 119.6(3) . .
C15 C13 C8 110.8(3) . .
C15 C13 C14 110.1(3) . .
C8 C13 C14 113.8(3) . .
C15 C13 H13 107.3 . .
C8 C13 H13 107.3 . .
C14 C13 H13 107.3 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 C17 112.8(3) . .
C12 C16 C18 111.0(3) . .
C17 C16 C18 110.4(3) . .
C12 C16 H16 107.5 . .
C17 C16 H16 107.5 . .
C18 C16 H16 107.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 118.6(2) . .
C24 C19 N2 119.1(2) . .
C20 C19 N2 122.2(2) . .
C21 C20 C19 119.7(3) . .
C21 C20 C25 119.1(3) . .
C19 C20 C25 121.2(2) . .
C22 C21 C20 121.4(3) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.7(3) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 120.9(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C19 119.7(3) . .
C23 C24 C28 120.5(3) . .
C19 C24 C28 119.8(3) . .
C20 C25 C26 111.6(2) . .
C20 C25 C27 111.1(2) . .
C26 C25 C27 110.2(2) . .
C20 C25 H25 107.9 . .
C26 C25 H25 107.9 . .
C27 C25 H25 107.9 . .
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 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C28 C24 111.2(3) . .
C30 C28 C29 109.7(3) . .
C24 C28 C29 113.7(3) . .
C30 C28 H28 107.3 . .
C24 C28 H28 107.3 . .
C29 C28 H28 107.3 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O1 C31 C32 106.0(3) . .
O1 C31 H31A 110.5 . .
C32 C31 H31A 110.5 . .
O1 C31 H31B 110.5 . .
C32 C31 H31B 110.5 . .
H31A C31 H31B 108.7 . .
C31 C32 C33 102.1(3) . .
C31 C32 H32A 111.3 . .
C33 C32 H32A 111.3 . .
C31 C32 H32B 111.3 . .
C33 C32 H32B 111.3 . .
H32A C32 H32B 109.2 . .
C34 C33 C32 102.3(3) . .
C34 C33 H33A 111.3 . .
C32 C33 H33A 111.3 . .
C34 C33 H33B 111.3 . .
C32 C33 H33B 111.3 . .
H33A C33 H33B 109.2 . .
O1 C34 C33 106.0(3) . .
O1 C34 H34A 110.5 . .
C33 C34 H34A 110.5 . .
O1 C34 H34B 110.5 . .
C33 C34 H34B 110.5 . .
H34A C34 H34B 108.7 . .
O2 C35 C36 106.2(3) . .
O2 C35 H35A 110.5 . .
C36 C35 H35A 110.5 . .
O2 C35 H35B 110.5 . .
C36 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
C35 C36 C37 101.9(3) . .
C35 C36 H36A 111.4 . .
C37 C36 H36A 111.4 . .
C35 C36 H36B 111.4 . .
C37 C36 H36B 111.4 . .
H36A C36 H36B 109.3 . .
C37A C37 C38 76.6(6) . .
C37A C37 C36 59.4(6) . .
C38 C37 C36 100.0(5) . .
C37 C38 O2 109.7(4) . .
C37 C38 H38A 109.7 . .
O2 C38 H38A 109.7 . .
C37 C38 H38B 109.7 . .
O2 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
O3 C39 C40 106.5(3) . .
O3 C39 H39A 110.4 . .
C40 C39 H39A 110.4 . .
O3 C39 H39B 110.4 . .
C40 C39 H39B 110.4 . .
H39A C39 H39B 108.6 . .
C41 C40 C39 104.3(3) . .
C41 C40 H40A 110.9 . .
C39 C40 H40A 110.9 . .
C41 C40 H40B 110.9 . .
C39 C40 H40B 110.9 . .
H40A C40 H40B 108.9 . .
C42 C41 C40 102.5(3) . .
C42 C41 H41A 111.3 . .
C40 C41 H41A 111.3 . .
C42 C41 H41B 111.3 . .
C40 C41 H41B 111.3 . .
H41A C41 H41B 109.2 . .
O3 C42 C41 104.8(3) . .
O3 C42 H42A 110.8 . .
C41 C42 H42A 110.8 . .
O3 C42 H42B 110.8 . .
C41 C42 H42B 110.8 . .
H42A C42 H42B 108.9 . .
C45 C43 C44 101.3(4) . .
C45 C43 H43A 111.5 . .
C44 C43 H43A 111.5 . .
C45 C43 H43B 111.5 . .
C44 C43 H43B 111.5 . .
H43A C43 H43B 109.3 . .
O4 C44 C43 107.9(4) . .
O4 C44 H44A 110.1 . .
C43 C44 H44A 110.1 . .
O4 C44 H44B 110.1 . .
C43 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
C44 O4 C46 110.2(4) . .
O4 C46 C45 104.8(4) . .
O4 C46 H46A 110.8 . .
C45 C46 H46A 110.8 . .
O4 C46 H46B 110.8 . .
C45 C46 H46B 110.8 . .
H46A C46 H46B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.043(3) .
Mg1 N2 2.064(3) .
Mg1 N3 2.096(3) .
Mg1 O2 2.104(2) .
Mg1 O1 2.147(2) .
Mg1 C1 2.849(3) .
Mg1 C2 2.861(3) .
K1 O3 2.716(2) .
K1 N5 2.789(3) .
K1 N5 2.942(3) 2_656
K1 C4 3.116(3) 2_656
K1 C5 3.153(3) 2_656
K1 C3 3.160(3) 2_656
K1 C6 3.242(3) 2_656
K1 C2 3.275(3) 2_656
K1 C1 3.322(3) 2_656
K1 K1 4.6612(15) 2_656
O1 C31 1.450(4) .
O1 C34 1.452(4) .
O2 C35 1.443(4) .
O2 C38 1.448(4) .
O3 C42 1.430(4) .
O3 C39 1.431(4) .
C45 C43 1.476(7) .
C45 C46 1.476(7) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
N1 C1 1.373(4) .
N1 C7 1.409(4) .
N2 C2 1.370(4) .
N2 C19 1.414(4) .
N3 N4 1.174(4) .
N4 N5 1.171(4) .
N5 K1 2.942(3) 2_656
C1 C6 1.394(4) .
C1 C2 1.452(4) .
C1 K1 3.322(3) 2_656
C2 C3 1.403(4) .
C2 K1 3.275(3) 2_656
C3 C4 1.396(4) .
C3 K1 3.160(3) 2_656
C3 H3 1.0000 .
C4 C5 1.381(4) .
C4 K1 3.116(3) 2_656
C4 H4 1.0000 .
C5 C6 1.406(4) .
C5 K1 3.153(3) 2_656
C5 H5 1.0000 .
C6 K1 3.242(3) 2_656
C6 H6 1.0000 .
C7 C8 1.414(4) .
C7 C12 1.415(4) .
C8 C9 1.388(4) .
C8 C13 1.523(4) .
C9 C10 1.385(4) .
C9 H9 0.9500 .
C10 C11 1.383(4) .
C10 H10 0.9500 .
C11 C12 1.377(4) .
C11 H11 0.9500 .
C12 C16 1.516(4) .
C13 C15 1.522(5) .
C13 C14 1.526(5) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.519(4) .
C16 C18 1.527(5) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.411(4) .
C19 C20 1.414(4) .
C20 C21 1.389(4) .
C20 C25 1.520(4) .
C21 C22 1.372(4) .
C21 H21 0.9500 .
C22 C23 1.382(4) .
C22 H22 0.9500 .
C23 C24 1.395(4) .
C23 H23 0.9500 .
C24 C28 1.523(4) .
C25 C26 1.528(4) .
C25 C27 1.536(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.522(5) .
C28 C29 1.532(4) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.502(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.511(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.504(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.503(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.643(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C37A 1.046(10) .
C37 C38 1.428(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.525(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.516(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.490(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.509(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O4 1.392(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O4 C46 1.409(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
