#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:39:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048763.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_7048763
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            'C54 H76 K Mg N2 O3'
_chemical_formula_weight         864.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.745(3)
_cell_length_b                   16.854(3)
_cell_length_c                   28.794(5)
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.41
_cell_volume                     10067(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.989
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61755
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.292
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4701
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9049
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+12.4855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6745
_reflns_number_total             9049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00028c2.cif
_cod_data_source_block           3
_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_database_code               7048763
_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   0.961
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Mg1 Mg 0.49442(4) 0.45361(5) 0.54068(3) 0.0174(2) Uani 1 1 d . .
K1 K 0.48550(3) 0.52072(4) 0.69073(2) 0.02908(18) Uani 1 1 d . .
O1 O 0.48881(12) 0.66282(13) 0.64871(7) 0.0418(6) Uani 1 1 d . .
O2 O 0.39225(11) 0.54762(14) 0.75289(8) 0.0451(6) Uani 1 1 d . .
O3 O 0.56320(12) 0.57326(15) 0.75998(8) 0.0515(6) Uani 1 1 d . .
N1 N 0.42852(10) 0.41318(12) 0.58707(7) 0.0177(4) Uani 1 1 d . .
N2 N 0.55684(10) 0.40885(12) 0.58783(7) 0.0164(4) Uani 1 1 d . .
C1 C 0.45648(12) 0.38402(14) 0.62698(8) 0.0157(5) Uani 1 1 d . .
C2 C 0.52657(12) 0.38170(14) 0.62734(8) 0.0156(5) Uani 1 1 d . .
C3 C 0.55753(12) 0.35457(15) 0.66753(8) 0.0199(5) Uani 1 1 d . .
H3 H 0.6057 0.3527 0.6682 0.024 Uiso 1 1 calc R U
C4 C 0.52316(13) 0.33202(16) 0.70745(9) 0.0235(6) Uani 1 1 d . .
H4 H 0.5468 0.3155 0.7362 0.028 Uiso 1 1 calc R U
C5 C 0.45626(13) 0.33421(15) 0.70711(9) 0.0229(6) Uani 1 1 d . .
H5 H 0.4315 0.3167 0.7351 0.027 Uiso 1 1 calc R U
C6 C 0.42346(12) 0.35948(15) 0.66706(9) 0.0200(5) Uani 1 1 d . .
H6 H 0.3754 0.3553 0.6661 0.024 Uiso 1 1 calc R U
C7 C 0.36085(12) 0.40414(15) 0.58091(8) 0.0190(5) Uani 1 1 d . .
C8 C 0.31935(13) 0.46993(16) 0.58437(9) 0.0226(6) Uani 1 1 d . .
C9 C 0.25369(14) 0.46053(18) 0.57441(10) 0.0301(6) Uani 1 1 d . .
H9 H 0.2257 0.5049 0.5768 0.036 Uiso 1 1 calc R U
C10 C 0.22904(14) 0.38796(19) 0.56119(10) 0.0337(7) Uani 1 1 d . .
H10 H 0.1844 0.3825 0.5545 0.040 Uiso 1 1 calc R U
C11 C 0.26969(14) 0.32306(18) 0.55772(10) 0.0305(7) Uani 1 1 d . .
H11 H 0.2525 0.2732 0.5486 0.037 Uiso 1 1 calc R U
C12 C 0.33552(13) 0.32953(16) 0.56731(9) 0.0228(6) Uani 1 1 d . .
C13 C 0.34440(14) 0.55148(17) 0.59849(10) 0.0300(6) Uani 1 1 d . .
H13 H 0.3914 0.5459 0.6055 0.036 Uiso 1 1 calc R U
C14 C 0.33773(17) 0.61129(19) 0.55892(12) 0.0408(8) Uani 1 1 d . .
H14A H 0.3634 0.5936 0.5323 0.061 Uiso 1 1 calc R U
H14B H 0.3531 0.6633 0.5693 0.061 Uiso 1 1 calc R U
H14C H 0.2923 0.6153 0.5498 0.061 Uiso 1 1 calc R U
C15 C 0.31135(18) 0.5819(2) 0.64236(11) 0.0465(8) Uani 1 1 d . .
H15A H 0.2650 0.5873 0.6367 0.070 Uiso 1 1 calc R U
H15B H 0.3294 0.6337 0.6508 0.070 Uiso 1 1 calc R U
H15C H 0.3185 0.5443 0.6678 0.070 Uiso 1 1 calc R U
C16 C 0.38029(14) 0.25911(16) 0.56036(10) 0.0274(6) Uani 1 1 d . .
H16 H 0.4191 0.2678 0.5803 0.033 Uiso 1 1 calc R U
C17 C 0.3501(2) 0.1804(2) 0.57474(16) 0.0602(11) Uani 1 1 d . .
H17A H 0.3339 0.1845 0.6066 0.090 Uiso 1 1 calc R U
H17B H 0.3827 0.1384 0.5731 0.090 Uiso 1 1 calc R U
H17C H 0.3144 0.1677 0.5538 0.090 Uiso 1 1 calc R U
C18 C 0.40323(18) 0.2548(2) 0.50994(11) 0.0451(8) Uani 1 1 d . .
H18A H 0.3660 0.2471 0.4894 0.068 Uiso 1 1 calc R U
H18B H 0.4332 0.2102 0.5064 0.068 Uiso 1 1 calc R U
H18C H 0.4252 0.3043 0.5017 0.068 Uiso 1 1 calc R U
C19 C 0.62295(12) 0.39081(15) 0.58098(8) 0.0171(5) Uani 1 1 d . .
C20 C 0.64249(13) 0.31234(15) 0.57061(8) 0.0212(6) Uani 1 1 d . .
C21 C 0.70719(14) 0.29722(18) 0.56096(9) 0.0290(6) Uani 1 1 d . .
H21 H 0.7205 0.2445 0.5543 0.035 Uiso 1 1 calc R U
C22 C 0.75255(14) 0.35764(19) 0.56087(10) 0.0337(7) Uani 1 1 d . .
H22 H 0.7966 0.3462 0.5546 0.040 Uiso 1 1 calc R U
C23 C 0.73336(13) 0.43436(18) 0.56988(10) 0.0296(6) Uani 1 1 d . .
H23 H 0.7644 0.4758 0.5692 0.036 Uiso 1 1 calc R U
C24 C 0.66915(12) 0.45259(16) 0.57997(8) 0.0207(5) Uani 1 1 d . .
C25 C 0.59345(14) 0.24539(16) 0.56713(9) 0.0258(6) Uani 1 1 d . .
H25 H 0.5506 0.2676 0.5761 0.031 Uiso 1 1 calc R U
C26 C 0.60836(18) 0.1771(2) 0.60038(13) 0.0470(9) Uani 1 1 d . .
H26A H 0.5727 0.1389 0.5999 0.071 Uiso 1 1 calc R U
H26B H 0.6137 0.1979 0.6319 0.071 Uiso 1 1 calc R U
H26C H 0.6482 0.1506 0.5906 0.071 Uiso 1 1 calc R U
C27 C 0.58774(19) 0.2153(2) 0.51729(11) 0.0461(9) Uani 1 1 d . .
H27A H 0.5761 0.2594 0.4968 0.069 Uiso 1 1 calc R U
H27B H 0.5543 0.1742 0.5157 0.069 Uiso 1 1 calc R U
H27C H 0.6291 0.1928 0.5074 0.069 Uiso 1 1 calc R U
C28 C 0.64816(13) 0.53699(16) 0.59090(9) 0.0241(6) Uani 1 1 d . .
H28 H 0.6050 0.5451 0.5762 0.029 Uiso 1 1 calc R U
C29 C 0.69327(16) 0.60123(19) 0.57165(11) 0.0382(7) Uani 1 1 d . .
H29A H 0.7347 0.5989 0.5880 0.057 Uiso 1 1 calc R U
H29B H 0.6737 0.6536 0.5763 0.057 Uiso 1 1 calc R U
H29C H 0.7002 0.5923 0.5384 0.057 Uiso 1 1 calc R U
C30 C 0.63934(14) 0.54684(18) 0.64343(10) 0.0319(7) Uani 1 1 d . .
H30A H 0.6125 0.5036 0.6554 0.048 Uiso 1 1 calc R U
H30B H 0.6183 0.5978 0.6498 0.048 Uiso 1 1 calc R U
H30C H 0.6816 0.5455 0.6587 0.048 Uiso 1 1 calc R U
C31 C 0.4818(2) 0.7278(2) 0.68011(12) 0.0512(9) Uani 1 1 d . .
H31A H 0.5104 0.7206 0.7073 0.061 Uiso 1 1 calc R U
H31B H 0.4368 0.7314 0.6912 0.061 Uiso 1 1 calc R U
C32 C 0.4998(3) 0.8009(3) 0.65443(16) 0.0741(14) Uani 1 1 d . .
H32A H 0.4714 0.8457 0.6630 0.089 Uiso 1 1 calc R U
H32B H 0.5451 0.8159 0.6607 0.089 Uiso 1 1 calc R U
C33 C 0.4909(4) 0.7787(3) 0.60552(17) 0.119(3) Uani 1 1 d . .
H33 H 0.4800 0.8128 0.5805 0.142 Uiso 1 1 calc R U
C34 C 0.50239(19) 0.6932(2) 0.60334(12) 0.0458(9) Uani 1 1 d . .
H34A H 0.4738 0.6683 0.5800 0.055 Uiso 1 1 calc R U
H34B H 0.5477 0.6822 0.5947 0.055 Uiso 1 1 calc R U
C35 C 0.35394(17) 0.6154(2) 0.76668(11) 0.0440(8) Uani 1 1 d . .
H35A H 0.3344 0.6411 0.7391 0.053 Uiso 1 1 calc R U
H35B H 0.3810 0.6549 0.7831 0.053 Uiso 1 1 calc R U
C36 C 0.30232(16) 0.5838(2) 0.79851(13) 0.0486(9) Uani 1 1 d . .
H36A H 0.2904 0.6233 0.8225 0.058 Uiso 1 1 calc R U
H36B H 0.2633 0.5683 0.7809 0.058 Uiso 1 1 calc R U
C37 C 0.3347(2) 0.5126(2) 0.81981(13) 0.0511(9) Uani 1 1 d . .
H37A H 0.3026 0.4736 0.8311 0.061 Uiso 1 1 calc R U
H37B H 0.3631 0.5282 0.8459 0.061 Uiso 1 1 calc R U
C38 C 0.37359(19) 0.4790(2) 0.77956(12) 0.0498(9) Uani 1 1 d . .
H38 H 0.3369 0.4607 0.7597 0.060 Uiso 1 1 calc R U
C39 C 0.5364(2) 0.6137(2) 0.79932(13) 0.0531(10) Uani 1 1 d . .
H39A H 0.4905 0.6267 0.7939 0.064 Uiso 1 1 calc R U
H39B H 0.5602 0.6635 0.8056 0.064 Uiso 1 1 calc R U
C40 C 0.5430(2) 0.5590(3) 0.83781(17) 0.0794(14) Uani 1 1 d . .
H40A H 0.5073 0.5199 0.8380 0.095 Uiso 1 1 calc R U
H40B H 0.5434 0.5876 0.8678 0.095 Uiso 1 1 calc R U
C41 C 0.6060(2) 0.5194(3) 0.82901(16) 0.0774(14) Uani 1 1 d . .
H41A H 0.6417 0.5483 0.8444 0.093 Uiso 1 1 calc R U
H41B H 0.6056 0.4638 0.8402 0.093 Uiso 1 1 calc R U
C42 C 0.6124(2) 0.5226(3) 0.77765(14) 0.0660(12) Uani 1 1 d . .
H42A H 0.6554 0.5434 0.7690 0.079 Uiso 1 1 calc R U
H42B H 0.6078 0.4687 0.7644 0.079 Uiso 1 1 calc R U
C43 C 0.2194(2) 0.3239(3) 0.68191(13) 0.0586(11) Uani 1 1 d . .
H43A H 0.1724 0.3283 0.6836 0.088 Uiso 1 1 calc R U
H43B H 0.2311 0.2825 0.6595 0.088 Uiso 1 1 calc R U
H43C H 0.2377 0.3747 0.6719 0.088 Uiso 1 1 calc R U
C44 C 0.24567(15) 0.3025(2) 0.72899(11) 0.0383(7) Uani 1 1 d . .
C45 C 0.29700(16) 0.2507(2) 0.73342(12) 0.0433(8) Uani 1 1 d . .
H45 H 0.3154 0.2277 0.7064 0.052 Uiso 1 1 calc R U
C46 C 0.32198(17) 0.2318(2) 0.77651(13) 0.0514(10) Uani 1 1 d . .
H46 H 0.3576 0.1966 0.7788 0.062 Uiso 1 1 calc R U
C47 C 0.29552(17) 0.2638(2) 0.81630(12) 0.0474(9) Uani 1 1 d . .
H47 H 0.3126 0.2505 0.8459 0.057 Uiso 1 1 calc R U
C48 C 0.24412(16) 0.3152(2) 0.81271(11) 0.0415(8) Uani 1 1 d . .
H48 H 0.2257 0.3377 0.8399 0.050 Uiso 1 1 calc R U
C49 C 0.21935(16) 0.3341(2) 0.76945(11) 0.0402(8) Uani 1 1 d . .
H49 H 0.1837 0.3693 0.7673 0.048 Uiso 1 1 calc R U
C50 C 0.5120(3) 0.4842(4) 0.9600(2) 0.0881(16) Uani 1 1 d . U
C51 C 0.6003(3) 0.5133(4) 1.0110(2) 0.1025(18) Uani 1 1 d . U
C52 C 0.5634(6) 0.4923(6) 0.9652(4) 0.161(3) Uani 1 1 d . U
C53 C 0.4648(4) 0.4933(5) 0.9936(3) 0.128(3) Uani 1 1 d . U
C54 C 0.4327(5) 0.4714(5) 0.9530(3) 0.149(3) Uani 1 1 d . 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mg1 N1 82.19(9) . .
N2 Mg1 Mg1 135.28(8) . 5_666
N1 Mg1 Mg1 141.87(8) . 5_666
N2 Mg1 C2 26.44(8) . .
N1 Mg1 C2 55.88(8) . .
Mg1 Mg1 C2 160.20(7) 5_666 .
N2 Mg1 C1 55.91(8) . .
N1 Mg1 C1 26.41(8) . .
Mg1 Mg1 C1 165.99(7) 5_666 .
C2 Mg1 C1 29.51(7) . .
O2 K1 O1 99.72(7) . .
O2 K1 O3 83.25(8) . .
O1 K1 O3 91.42(8) . .
O2 K1 C1 113.18(7) . .
O1 K1 C1 114.44(7) . .
O3 K1 C1 144.87(7) . .
O2 K1 C6 89.74(7) . .
O1 K1 C6 134.23(7) . .
O3 K1 C6 134.28(8) . .
C1 K1 C6 26.63(6) . .
O2 K1 C2 136.34(7) . .
O1 K1 C2 113.79(7) . .
O3 K1 C2 121.19(7) . .
C1 K1 C2 27.56(7) . .
C6 K1 C2 46.86(6) . .
O2 K1 C5 86.07(7) . .
O1 K1 C5 159.60(7) . .
O3 K1 C5 108.74(8) . .
C1 K1 C5 46.14(6) . .
C6 K1 C5 25.55(7) . .
C2 K1 C5 53.22(6) . .
O2 K1 C3 128.13(7) . .
O1 K1 C3 131.74(7) . .
O3 K1 C3 99.17(7) . .
C1 K1 C3 45.97(6) . .
C6 K1 C3 52.11(7) . .
C2 K1 C3 25.40(6) . .
C5 K1 C3 43.76(7) . .
O2 K1 C4 103.66(7) . .
O1 K1 C4 156.47(7) . .
O3 K1 C4 93.81(7) . .
C1 K1 C4 53.12(7) . .
C6 K1 C4 44.26(7) . .
C2 K1 C4 44.95(6) . .
C5 K1 C4 24.45(7) . .
C3 K1 C4 24.73(6) . .
O2 K1 C30 154.07(7) . .
O1 K1 C30 71.87(7) . .
O3 K1 C30 72.72(7) . .
C1 K1 C30 92.37(7) . .
C6 K1 C30 113.94(7) . .
C2 K1 C30 67.28(7) . .
C5 K1 C30 110.49(7) . .
C3 K1 C30 66.93(7) . .
C4 K1 C30 87.83(7) . .
O2 K1 C31 82.75(8) . .
O1 K1 C31 21.96(7) . .
O3 K1 C31 75.63(9) . .
C1 K1 C31 134.88(8) . .
C6 K1 C31 148.16(9) . .
C2 K1 C31 135.21(8) . .
C5 K1 C31 167.45(9) . .
C3 K1 C31 148.42(8) . .
C4 K1 C31 167.09(9) . .
C30 K1 C31 81.98(9) . .
O2 K1 C38 21.83(8) . .
O1 K1 C38 121.45(8) . .
O3 K1 C38 85.58(9) . .
C1 K1 C38 99.12(8) . .
C6 K1 C38 73.13(7) . .
C2 K1 C38 117.33(8) . .
C5 K1 C38 64.99(8) . .
C3 K1 C38 106.31(8) . .
C4 K1 C38 81.86(8) . .
C30 K1 C38 155.30(9) . .
C31 K1 C38 104.33(9) . .
C31 O1 C34 108.9(3) . .
C31 O1 K1 113.36(19) . .
C34 O1 K1 137.36(19) . .
C38 O2 C35 109.9(2) . .
C38 O2 K1 114.53(18) . .
C35 O2 K1 135.6(2) . .
C42 O3 C39 106.3(3) . .
C42 O3 K1 119.5(2) . .
C39 O3 K1 120.4(2) . .
C1 N1 C7 118.8(2) . .
C1 N1 Mg1 112.66(16) . .
C7 N1 Mg1 128.20(16) . .
C2 N2 C19 119.0(2) . .
C2 N2 Mg1 112.74(16) . .
C19 N2 Mg1 127.28(15) . .
N1 C1 C6 125.8(2) . .
N1 C1 C2 115.9(2) . .
C6 C1 C2 118.3(2) . .
N1 C1 Mg1 40.93(11) . .
C6 C1 Mg1 165.84(18) . .
C2 C1 Mg1 75.04(13) . .
N1 C1 K1 108.67(15) . .
C6 C1 K1 79.73(14) . .
C2 C1 K1 79.41(13) . .
Mg1 C1 K1 99.27(7) . .
N2 C2 C3 125.6(2) . .
N2 C2 C1 116.2(2) . .
C3 C2 C1 118.2(2) . .
N2 C2 Mg1 40.82(11) . .
C3 C2 Mg1 165.63(18) . .
C1 C2 Mg1 75.45(13) . .
N2 C2 K1 111.20(15) . .
C3 C2 K1 83.44(14) . .
C1 C2 K1 73.03(13) . .
Mg1 C2 K1 97.47(7) . .
C2 C3 C4 122.1(2) . .
C2 C3 K1 71.16(14) . .
C4 C3 K1 80.29(15) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
K1 C3 H3 118.9 . .
C5 C4 C3 119.6(2) . .
C5 C4 K1 74.78(15) . .
C3 C4 K1 74.98(15) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
K1 C4 H4 120.2 . .
C4 C5 C6 119.9(2) . .
C4 C5 K1 80.76(16) . .
C6 C5 K1 71.13(14) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
K1 C5 H5 120.1 . .
C1 C6 C5 121.8(2) . .
C1 C6 K1 73.64(14) . .
C5 C6 K1 83.32(15) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
K1 C6 H6 119.0 . .
C8 C7 C12 119.4(2) . .
C8 C7 N1 120.7(2) . .
C12 C7 N1 119.7(2) . .
C9 C8 C7 119.4(2) . .
C9 C8 C13 119.2(2) . .
C7 C8 C13 121.4(2) . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 119.6(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 121.3(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C7 119.1(3) . .
C11 C12 C16 120.7(2) . .
C7 C12 C16 120.2(2) . .
C8 C13 C15 111.8(3) . .
C8 C13 C14 111.4(2) . .
C15 C13 C14 110.8(3) . .
C8 C13 H13 107.5 . .
C15 C13 H13 107.5 . .
C14 C13 H13 107.5 . .
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 113.1(3) . .
C12 C16 C18 110.6(2) . .
C17 C16 C18 110.1(3) . .
C12 C16 H16 107.6 . .
C17 C16 H16 107.6 . .
C18 C16 H16 107.6 . .
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 . .
C20 C19 C24 119.3(2) . .
C20 C19 N2 120.4(2) . .
C24 C19 N2 120.0(2) . .
C21 C20 C19 119.3(2) . .
C21 C20 C25 119.7(2) . .
C19 C20 C25 121.0(2) . .
C22 C21 C20 121.3(3) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C23 C22 C21 119.5(3) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 121.4(3) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C23 C24 C19 119.2(2) . .
C23 C24 C28 121.4(2) . .
C19 C24 C28 119.3(2) . .
C20 C25 C27 111.1(2) . .
C20 C25 C26 112.4(2) . .
C27 C25 C26 110.7(3) . .
C20 C25 H25 107.4 . .
C27 C25 H25 107.4 . .
C26 C25 H25 107.4 . .
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 . .
C24 C28 C30 109.9(2) . .
C24 C28 C29 114.2(2) . .
C30 C28 C29 110.7(2) . .
C24 C28 H28 107.3 . .
C30 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 K1 118.66(17) . .
C28 C30 H30A 109.5 . .
K1 C30 H30A 41.5 . .
C28 C30 H30B 109.5 . .
K1 C30 H30B 68.4 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
K1 C30 H30C 129.6 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O1 C31 C32 107.2(3) . .
O1 C31 K1 44.68(15) . .
C32 C31 K1 149.8(3) . .
O1 C31 H31A 110.3 . .
C32 C31 H31A 110.3 . .
K1 C31 H31A 78.2 . .
O1 C31 H31B 110.3 . .
C32 C31 H31B 110.3 . .
K1 C31 H31B 93.1 . .
H31A C31 H31B 108.5 . .
C33 C32 C31 103.6(4) . .
C33 C32 H32A 111.0 . .
C31 C32 H32A 111.0 . .
C33 C32 H32B 111.0 . .
C31 C32 H32B 111.0 . .
H32A C32 H32B 109.0 . .
C34 C33 C32 105.8(4) . .
C34 C33 H33 127.1 . .
C32 C33 H33 127.1 . .
O1 C34 C33 106.3(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 106.1(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 . .
C37 C36 C35 102.3(3) . .
C37 C36 H36A 111.3 . .
C35 C36 H36A 111.3 . .
C37 C36 H36B 111.3 . .
C35 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
C36 C37 C38 102.8(3) . .
C36 C37 H37A 111.2 . .
C38 C37 H37A 111.2 . .
C36 C37 H37B 111.2 . .
C38 C37 H37B 111.2 . .
H37A C37 H37B 109.1 . .
O2 C38 C37 104.5(3) . .
O2 C38 K1 43.65(13) . .
C37 C38 K1 145.9(2) . .
O2 C38 H38 98.5 . .
C37 C38 H38 98.5 . .
K1 C38 H38 98.5 . .
O3 C39 C40 105.4(3) . .
O3 C39 H39A 110.7 . .
C40 C39 H39A 110.7 . .
O3 C39 H39B 110.7 . .
C40 C39 H39B 110.7 . .
H39A C39 H39B 108.8 . .
C39 C40 C41 103.8(4) . .
C39 C40 H40A 111.0 . .
C41 C40 H40A 111.0 . .
C39 C40 H40B 111.0 . .
C41 C40 H40B 111.0 . .
H40A C40 H40B 109.0 . .
C42 C41 C40 103.3(4) . .
C42 C41 H41A 111.1 . .
C40 C41 H41A 111.1 . .
C42 C41 H41B 111.1 . .
C40 C41 H41B 111.1 . .
H41A C41 H41B 109.1 . .
O3 C42 C41 108.3(3) . .
O3 C42 H42A 110.0 . .
C41 C42 H42A 110.0 . .
O3 C42 H42B 110.0 . .
C41 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C49 117.8(3) . .
C45 C44 C43 120.9(3) . .
C49 C44 C43 121.3(3) . .
C46 C45 C44 121.1(3) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C47 C46 C45 120.4(3) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C48 C47 C46 119.4(3) . .
C48 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
C47 C48 C49 120.0(3) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C44 121.3(3) . .
C48 C49 H49 119.4 . .
C44 C49 H49 119.4 . .
C52 C50 C53 125.6(9) . .
C52 C50 C53 61.3(7) . 5_667
C53 C50 C53 64.3(7) . 5_667
C52 C50 C54 178.9(9) . .
C53 C50 C54 53.4(5) . .
C53 C50 C54 117.7(7) 5_667 .
C54 C51 C53 64.0(6) 5_667 5_667
C54 C51 C52 118.1(8) 5_667 .
C53 C51 C52 54.1(6) 5_667 .
C50 C52 C53 73.6(8) . 5_667
C50 C52 C51 128.7(10) . .
C53 C52 C51 55.2(6) 5_667 .
C52 C53 C51 70.6(7) 5_667 5_667
C52 C53 C50 160.8(9) 5_667 .
C51 C53 C50 128.5(8) 5_667 .
C52 C53 C54 125.3(9) 5_667 .
C51 C53 C54 54.8(5) 5_667 .
C50 C53 C54 73.8(7) . .
C52 C53 C50 45.1(5) 5_667 5_667
C51 C53 C50 115.7(8) 5_667 5_667
C50 C53 C50 115.7(7) . 5_667
C54 C53 C50 170.4(9) . 5_667
C52 C53 C53 100.3(10) 5_667 5_667
C51 C53 C53 170.7(11) 5_667 5_667
C50 C53 C53 60.5(6) . 5_667
C54 C53 C53 134.4(11) . 5_667
C50 C53 C53 55.2(6) 5_667 5_667
C51 C54 C53 61.3(6) 5_667 .
C51 C54 C50 114.0(8) 5_667 .
C53 C54 C50 52.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.022(2) .
Mg1 N1 2.029(2) .
Mg1 Mg1 2.8261(16) 5_666
Mg1 C2 2.853(3) .
Mg1 C1 2.858(3) .
K1 O2 2.674(2) .
K1 O1 2.684(2) .
K1 O3 2.713(2) .
K1 C1 3.006(2) .
K1 C6 3.083(3) .
K1 C2 3.090(2) .
K1 C5 3.236(3) .
K1 C3 3.243(3) .
K1 C4 3.310(3) .
K1 C30 3.498(3) .
K1 C31 3.504(4) .
K1 C38 3.525(4) .
O1 C31 1.428(4) .
O1 C34 1.431(4) .
O2 C38 1.441(4) .
O2 C35 1.447(4) .
O3 C42 1.425(5) .
O3 C39 1.435(4) .
N1 C1 1.378(3) .
N1 C7 1.423(3) .
N2 C2 1.378(3) .
N2 C19 1.418(3) .
C1 C6 1.404(3) .
C1 C2 1.455(3) .
C2 C3 1.400(3) .
C3 C4 1.405(4) .
C3 H3 1.0000 .
C4 C5 1.388(4) .
C4 H4 1.0000 .
C5 C6 1.405(4) .
C5 H5 1.0000 .
C6 H6 1.0000 .
C7 C8 1.407(4) .
C7 C12 1.418(4) .
C8 C9 1.401(4) .
C8 C13 1.525(4) .
C9 C10 1.379(4) .
C9 H9 0.9500 .
C10 C11 1.385(4) .
C10 H10 0.9500 .
C11 C12 1.398(4) .
C11 H11 0.9500 .
C12 C16 1.520(4) .
C13 C15 1.526(4) .
C13 C14 1.528(4) .
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 1.524(4) .
C16 C18 1.529(4) .
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 C20 1.415(4) .
C19 C24 1.416(4) .
C20 C21 1.394(4) .
C20 C25 1.522(4) .
C21 C22 1.386(4) .
C21 H21 0.9500 .
C22 C23 1.378(4) .
C22 H22 0.9500 .
C23 C24 1.398(4) .
C23 H23 0.9500 .
C24 C28 1.521(4) .
C25 C27 1.527(4) .
C25 C26 1.529(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 1.533(4) .
C28 C29 1.535(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 1.484(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.469(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.462(6) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.507(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.506(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.520(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38 1.0000 .
C39 C40 1.449(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.491(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.486(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.505(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.383(5) .
C44 C49 1.393(5) .
C45 C46 1.382(5) .
C45 H45 0.9500 .
C46 C47 1.380(5) .
C46 H46 0.9500 .
C47 C48 1.377(5) .
C47 H47 0.9500 .
C48 C49 1.385(5) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C52 1.086(11) .
C50 C53 1.386(10) .
C50 C53 1.470(10) 5_667
C50 C54 1.671(12) .
C51 C54 1.270(10) 5_667
C51 C53 1.363(10) 5_667
C51 C52 1.565(12) .
C52 C53 1.345(12) 5_667
C53 C52 1.345(12) 5_667
C53 C51 1.363(10) 5_667
C53 C54 1.397(11) .
C53 C50 1.470(10) 5_667
C53 C53 1.521(17) 5_667
C54 C51 1.270(10) 5_667
