#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:14:51 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181710 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035602.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_7035602
loop_
_publ_author_name
'Myers, Thomas W.'
'Sherbow, Tobias J.'
'Fettinger, James C.'
'Berben, Louise A.'
_publ_section_title
;
 Synthesis and characterization of bis(imino)pyridine complexes of
 divalent Mg and Zn.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5989
_journal_page_last               5998
_journal_paper_doi               10.1039/c5dt01541c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'2(C74 H102 Cl2 Mg3 N6 O2), C6 H14, 3(C4 H10 O)'
_chemical_formula_sum            'C166 H248 Cl4 Mg6 N12 O7'
_chemical_formula_weight         2811.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.110(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5150(10)
_cell_length_b                   15.5547(7)
_cell_length_c                   43.771(2)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.76
_cell_measurement_theta_min      3.41
_cell_volume                     15887.0(12)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            33899
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.220
_diffrn_reflns_theta_min         3.415
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.7791
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       Block
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         15184
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1089P)²+35.7785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11852
_reflns_number_total             15184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01541c1.cif
_cod_data_source_block           TWM98F1MI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035598--7035603.cif.
;
_cod_original_cell_volume        15886.9(12)
_cod_database_code               7035602
_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   0.677
_shelx_estimated_absorpt_t_max   0.762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cl1 Cl 0.05304(3) 0.12260(4) 0.07500(2) 0.02892(17) Uani 1 1 d . . . . .
Cl2 Cl 0.09465(3) 0.11824(5) 0.16478(2) 0.03070(17) Uani 1 1 d . . . . .
Mg1 Mg 0.19002(4) 0.18161(6) 0.16046(2) 0.0278(2) Uani 1 1 d . . . . .
Mg2 Mg -0.04380(4) 0.18707(6) 0.07696(2) 0.0251(2) Uani 1 1 d D . . . .
Mg3 Mg 0.07145(4) 0.20811(6) 0.12077(2) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.23298(10) 0.10517(15) 0.19414(5) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.19239(11) 0.30033(17) 0.18481(6) 0.0345(6) Uani 1 1 d . . . . .
N2 N 0.15215(10) 0.26262(15) 0.12629(6) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.22523(10) 0.13285(16) 0.12154(6) 0.0289(5) Uani 1 1 d . . . . .
N4 N -0.04155(11) 0.31209(16) 0.05662(6) 0.0279(5) Uani 1 1 d . . . . .
N5 N -0.01028(10) 0.25953(15) 0.11453(5) 0.0240(5) Uani 1 1 d . . . . .
N6 N -0.08584(10) 0.12877(15) 0.11252(6) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.16118(15) 0.4540(2) 0.18113(8) 0.0388(7) Uani 1 1 d . . . . .
H1A H 0.1768 0.4546 0.2029 0.058 Uiso 1 1 calc R U . . .
H1B H 0.1201 0.4672 0.1791 0.058 Uiso 1 1 calc R U . . .
H1C H 0.1809 0.4973 0.1700 0.058 Uiso 1 1 calc R U . . .
C2 C 0.16990(13) 0.36609(19) 0.16774(8) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.15311(12) 0.35121(18) 0.13607(7) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.13973(12) 0.41286(19) 0.11358(7) 0.0312(6) Uani 1 1 d . . . . .
H4A H 0.1311 0.4699 0.1193 0.037 Uiso 1 1 calc R U . . .
C5 C 0.13887(13) 0.3919(2) 0.08259(8) 0.0334(7) Uani 1 1 d . . . . .
H5A H 0.1234 0.4306 0.0670 0.040 Uiso 1 1 calc R U . . .
C6 C 0.16144(14) 0.3122(2) 0.07494(7) 0.0329(6) Uani 1 1 d . . . . .
H6A H 0.1676 0.3005 0.0543 0.039 Uiso 1 1 calc R U . . .
C7 C 0.17468(12) 0.25090(19) 0.09759(7) 0.0275(6) Uani 1 1 d . . . . .
C8 C 0.20829(13) 0.1760(2) 0.09546(7) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.22024(16) 0.1443(2) 0.06463(8) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.2396 0.0885 0.0670 0.059 Uiso 1 1 calc R U . . .
H9B H 0.2449 0.1856 0.0556 0.059 Uiso 1 1 calc R U . . .
H9C H 0.1841 0.1381 0.0511 0.059 Uiso 1 1 calc R U . . .
C10 C 0.21130(16) 0.3105(2) 0.21681(8) 0.0416(8) Uani 1 1 d . . . . .
C11 C 0.17205(18) 0.3055(3) 0.23853(8) 0.0490(9) Uani 1 1 d . . . . .
C12 C 0.1934(2) 0.3056(3) 0.26988(9) 0.0636(12) Uani 1 1 d . . . . .
H12A H 0.1675 0.3025 0.2849 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2518(2) 0.3101(3) 0.27920(11) 0.0743(16) Uani 1 1 d . . . . .
H13A H 0.2658 0.3078 0.3005 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2893(2) 0.3179(3) 0.25780(11) 0.0651(13) Uani 1 1 d . . . . .
H14A H 0.3291 0.3235 0.2647 0.078 Uiso 1 1 calc R U . . .
C15 C 0.27099(17) 0.3181(2) 0.22633(10) 0.0494(9) Uani 1 1 d . . . . .
C16 C 0.10708(18) 0.3015(3) 0.22937(8) 0.0510(10) Uani 1 1 d . . . . .
H16A H 0.0998 0.3024 0.2064 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0778(2) 0.3798(3) 0.24122(10) 0.0621(11) Uani 1 1 d . . . . .
H17A H 0.0370 0.3791 0.2332 0.093 Uiso 1 1 calc R U . . .
H17B H 0.0955 0.4322 0.2343 0.093 Uiso 1 1 calc R U . . .
H17C H 0.0820 0.3786 0.2638 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0803(2) 0.2198(3) 0.24035(9) 0.0582(11) Uani 1 1 d . . . . .
H18A H 0.0996 0.1696 0.2329 0.087 Uiso 1 1 calc R U . . .
H18B H 0.0395 0.2182 0.2323 0.087 Uiso 1 1 calc R U . . .
H18C H 0.0845 0.2191 0.2629 0.087 Uiso 1 1 calc R U . . .
C19 C 0.31314(16) 0.3279(3) 0.20316(11) 0.0536(10) Uani 1 1 d . . . . .
H19A H 0.2986 0.2920 0.1849 0.064 Uiso 1 1 calc R U . . .
C20 C 0.31627(19) 0.4204(3) 0.19183(12) 0.0606(11) Uani 1 1 d . . . . .
H20A H 0.2779 0.4398 0.1833 0.091 Uiso 1 1 calc R U . . .
H20B H 0.3419 0.4232 0.1758 0.091 Uiso 1 1 calc R U . . .
H20C H 0.3311 0.4576 0.2091 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3743(2) 0.2972(3) 0.21421(15) 0.0802(17) Uani 1 1 d . . . . .
H21A H 0.3727 0.2418 0.2247 0.120 Uiso 1 1 calc R U . . .
H21B H 0.3936 0.3396 0.2285 0.120 Uiso 1 1 calc R U . . .
H21C H 0.3956 0.2906 0.1965 0.120 Uiso 1 1 calc R U . . .
C22 C 0.26364(13) 0.06171(19) 0.12146(7) 0.0290(6) Uani 1 1 d . . . . .
C23 C 0.32268(13) 0.0745(2) 0.12018(8) 0.0336(7) Uani 1 1 d . . . . .
C24 C 0.35983(14) 0.0056(2) 0.12548(8) 0.0383(7) Uani 1 1 d . . . . .
H24A H 0.3997 0.0145 0.1252 0.046 Uiso 1 1 calc R U . . .
C25 C 0.34023(15) -0.0761(2) 0.13112(9) 0.0427(8) Uani 1 1 d . . . . .
H25A H 0.3664 -0.1224 0.1353 0.051 Uiso 1 1 calc R U . . .
C26 C 0.28190(15) -0.0891(2) 0.13053(9) 0.0396(8) Uani 1 1 d . . . . .
H26A H 0.2681 -0.1455 0.1335 0.048 Uiso 1 1 calc R U . . .
C27 C 0.24271(13) -0.0216(2) 0.12568(7) 0.0305(6) Uani 1 1 d . . . . .
C28 C 0.34766(15) 0.1620(2) 0.11318(10) 0.0444(8) Uani 1 1 d . . . . .
H28A H 0.3154 0.2041 0.1095 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3891(2) 0.1938(3) 0.13975(13) 0.0708(13) Uani 1 1 d . . . . .
H29A H 0.3696 0.1978 0.1582 0.106 Uiso 1 1 calc R U . . .
H29B H 0.4034 0.2506 0.1348 0.106 Uiso 1 1 calc R U . . .
H29C H 0.4213 0.1536 0.1435 0.106 Uiso 1 1 calc R U . . .
C30 C 0.37770(19) 0.1578(3) 0.08401(11) 0.0575(11) Uani 1 1 d . . . . .
H30A H 0.3906 0.2155 0.0790 0.086 Uiso 1 1 calc R U . . .
H30B H 0.3508 0.1361 0.0668 0.086 Uiso 1 1 calc R U . . .
H30C H 0.4108 0.1192 0.0875 0.086 Uiso 1 1 calc R U . . .
C31 C 0.17881(13) -0.0390(2) 0.12343(8) 0.0347(7) Uani 1 1 d . . . . .
H31A H 0.1593 0.0174 0.1256 0.042 Uiso 1 1 calc R U . . .
C32 C 0.16271(17) -0.0976(3) 0.14872(10) 0.0548(10) Uani 1 1 d . . . . .
H32A H 0.1796 -0.0756 0.1688 0.082 Uiso 1 1 calc R U . . .
H32B H 0.1772 -0.1557 0.1457 0.082 Uiso 1 1 calc R U . . .
H32C H 0.1209 -0.0995 0.1480 0.082 Uiso 1 1 calc R U . . .
C33 C 0.15652(16) -0.0754(3) 0.09179(9) 0.0518(9) Uani 1 1 d . . . . .
H33A H 0.1650 -0.0349 0.0758 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1150 -0.0839 0.0904 0.078 Uiso 1 1 calc R U . . .
H33C H 0.1752 -0.1305 0.0889 0.078 Uiso 1 1 calc R U . . .
C34 C 0.29270(16) 0.0817(3) 0.19819(9) 0.0529(10) Uani 1 1 d . . . . .
H34A H 0.3165 0.1296 0.1920 0.063 Uiso 1 1 calc R U . . .
H34B H 0.2992 0.0305 0.1856 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3073(2) 0.0621(4) 0.23211(11) 0.0750(15) Uani 1 1 d . . . . .
H35A H 0.3250 0.0045 0.2350 0.090 Uiso 1 1 calc R U . . .
H35B H 0.3347 0.1053 0.2420 0.090 Uiso 1 1 calc R U . . .
C36 C 0.2551(2) 0.0651(6) 0.24531(14) 0.106(3) Uani 1 1 d . . . . .
H36A H 0.2564 0.1127 0.2604 0.127 Uiso 1 1 calc R U . . .
H36B H 0.2497 0.0106 0.2563 0.127 Uiso 1 1 calc R U . . .
C37 C 0.20804(19) 0.0778(4) 0.22134(10) 0.0639(13) Uani 1 1 d . . . . .
H37A H 0.1816 0.1223 0.2275 0.077 Uiso 1 1 calc R U . . .
H37B H 0.1863 0.0237 0.2172 0.077 Uiso 1 1 calc R U . . .
C38 C -0.01117(14) 0.46333(19) 0.06589(8) 0.0328(7) Uani 1 1 d . . . . .
H38A H -0.0434 0.4819 0.0510 0.049 Uiso 1 1 calc R U . . .
H38B H 0.0241 0.4646 0.0561 0.049 Uiso 1 1 calc R U . . .
H38C H -0.0073 0.5021 0.0837 0.049 Uiso 1 1 calc R U . . .
C39 C -0.02179(12) 0.37340(18) 0.07639(7) 0.0268(6) Uani 1 1 d . . . . .
C40 C -0.00923(12) 0.34996(18) 0.10790(7) 0.0257(6) Uani 1 1 d . . . . .
C41 C 0.00223(12) 0.40563(19) 0.13252(7) 0.0293(6) Uani 1 1 d . . . . .
H41A H 0.0113 0.4641 0.1291 0.035 Uiso 1 1 calc R U . . .
C42 C 0.00043(13) 0.3754(2) 0.16243(7) 0.0333(7) Uani 1 1 d . . . . .
H42A H 0.0162 0.4085 0.1797 0.040 Uiso 1 1 calc R U . . .
C43 C -0.02492(13) 0.2958(2) 0.16657(7) 0.0317(6) Uani 1 1 d . . . . .
H43A H -0.0341 0.2794 0.1863 0.038 Uiso 1 1 calc R U . . .
C44 C -0.03665(12) 0.24074(19) 0.14151(6) 0.0267(6) Uani 1 1 d . . . . .
C45 C -0.07226(13) 0.16704(19) 0.14017(7) 0.0281(6) Uani 1 1 d . . . . .
C46 C -0.09070(16) 0.1317(2) 0.16950(7) 0.0401(8) Uani 1 1 d . . . . .
H46A H -0.1025 0.0716 0.1663 0.060 Uiso 1 1 calc R U . . .
H46B H -0.1229 0.1655 0.1752 0.060 Uiso 1 1 calc R U . . .
H46C H -0.0586 0.1350 0.1860 0.060 Uiso 1 1 calc R U . . .
C47 C -0.0575(3) 0.3300(3) 0.02441(14) 0.0207(16) Uani 0.61 1 d . . P A 1
C48 C -0.0138(4) 0.3297(3) 0.0036(2) 0.0317(18) Uani 0.61 1 d D . P A 1
C49 C -0.0317(6) 0.3385(4) -0.0276(3) 0.044(2) Uani 0.61 1 d . . P A 1
H49 H -0.0042 0.3386 -0.0418 0.053 Uiso 0.61 1 calc R U P A 1
C50 C -0.0899(6) 0.3472(5) -0.0384(2) 0.050(2) Uani 0.61 1 d . . P A 1
H50 H -0.1017 0.3526 -0.0599 0.060 Uiso 0.61 1 calc R U P A 1
C51 C -0.1298(3) 0.3479(4) -0.01839(18) 0.0480(17) Uani 0.61 1 d . . P A 1
H51 H -0.1690 0.3550 -0.0263 0.058 Uiso 0.61 1 calc R U P A 1
C52 C -0.1151(3) 0.3387(3) 0.01328(15) 0.0384(15) Uani 0.61 1 d D . P A 1
C53 C 0.0492(3) 0.3216(4) 0.0136(2) 0.0259(15) Uani 0.61 1 d D . P A 1
H53 H 0.0548 0.3194 0.0366 0.031 Uiso 0.61 1 calc R U P A 1
C54 C 0.0762(3) 0.2422(4) 0.00209(15) 0.0423(14) Uani 0.61 1 d D . P A 1
H54A H 0.0658 0.1922 0.0139 0.063 Uiso 0.61 1 calc R U P A 1
H54B H 0.1180 0.2488 0.0047 0.063 Uiso 0.61 1 calc R U P A 1
H54C H 0.0624 0.2338 -0.0198 0.063 Uiso 0.61 1 calc R U P A 1
C55 C 0.0818(4) 0.4005(5) 0.00380(19) 0.0337(17) Uani 0.61 1 d D . P A 1
H55A H 0.0838 0.3981 -0.0184 0.051 Uiso 0.61 1 calc R U P A 1
H55B H 0.1206 0.4007 0.0149 0.051 Uiso 0.61 1 calc R U P A 1
H55C H 0.0617 0.4529 0.0087 0.051 Uiso 0.61 1 calc R U P A 1
C56 C -0.1606(2) 0.3402(4) 0.03488(15) 0.0483(15) Uani 0.61 1 d D . P A 1
H56 H -0.1484 0.3002 0.0523 0.058 Uiso 0.61 1 calc R U P A 1
C57 C -0.2196(3) 0.3138(5) 0.02069(18) 0.0608(18) Uani 0.61 1 d D . P A 1
H57A H -0.2459 0.3153 0.0364 0.091 Uiso 0.61 1 calc R U P A 1
H57B H -0.2182 0.2554 0.0124 0.091 Uiso 0.61 1 calc R U P A 1
H57C H -0.2331 0.3536 0.0040 0.091 Uiso 0.61 1 calc R U P A 1
C58 C -0.1646(4) 0.4295(5) 0.0479(2) 0.055(2) Uani 0.61 1 d D U P A 1
H58A H -0.1661 0.4716 0.0312 0.083 Uiso 0.61 1 calc R U P A 1
H58B H -0.1309 0.4406 0.0629 0.083 Uiso 0.61 1 calc R U P A 1
H58C H -0.1994 0.4341 0.0580 0.083 Uiso 0.61 1 calc R U P A 1
C51A C -0.1403(3) 0.3876(5) -0.01179(17) 0.037(2) Uani 0.39 1 d G . P A 2
H51A H -0.1786 0.4072 -0.0167 0.045 Uiso 0.39 1 calc R U P A 2
C52A C -0.1179(3) 0.3753(4) 0.01879(15) 0.033(2) Uani 0.39 1 d DG . P A 2
C47A C -0.0619(4) 0.3465(4) 0.0260(2) 0.054(5) Uani 0.39 1 d G . P A 2
C48A C -0.0283(3) 0.3301(4) 0.0027(3) 0.031(4) Uani 0.39 1 d DG . P A 2
C49A C -0.0507(4) 0.3425(5) -0.0279(3) 0.029(4) Uani 0.39 1 d G . P A 2
H49A H -0.0278 0.3313 -0.0438 0.035 Uiso 0.39 1 calc R U P A 2
C50A C -0.1068(4) 0.3712(6) -0.03513(16) 0.039(4) Uani 0.39 1 d G . P A 2
H50A H -0.1221 0.3797 -0.0560 0.047 Uiso 0.39 1 calc R U P A 2
C53A C 0.0324(4) 0.2998(6) 0.0100(4) 0.041(4) Uani 0.39 1 d D . P A 2
H53A H 0.0415 0.2969 0.0329 0.049 Uiso 0.39 1 calc R U P A 2
C54A C 0.0458(5) 0.2138(6) -0.0029(2) 0.045(2) Uani 0.39 1 d D . P A 2
H54D H 0.0112 0.1902 -0.0147 0.068 Uiso 0.39 1 calc R U P A 2
H54E H 0.0592 0.1746 0.0140 0.068 Uiso 0.39 1 calc R U P A 2
H54F H 0.0758 0.2204 -0.0164 0.068 Uiso 0.39 1 calc R U P A 2
C55A C 0.0708(6) 0.3687(10) -0.0018(4) 0.046(4) Uani 0.39 1 d D . P A 2
H55D H 0.1094 0.3646 0.0095 0.069 Uiso 0.39 1 calc R U P A 2
H55E H 0.0549 0.4258 0.0015 0.069 Uiso 0.39 1 calc R U P A 2
H55F H 0.0727 0.3600 -0.0238 0.069 Uiso 0.39 1 calc R U P A 2
C56A C -0.1545(4) 0.3935(5) 0.0439(2) 0.037(2) Uani 0.39 1 d D . P A 2
H56A H -0.1275 0.4058 0.0628 0.044 Uiso 0.39 1 calc R U P A 2
C57A C -0.1925(4) 0.3224(6) 0.0521(2) 0.049(2) Uani 0.39 1 d D . P A 2
H57D H -0.2285 0.3236 0.0383 0.074 Uiso 0.39 1 calc R U P A 2
H57E H -0.2005 0.3299 0.0734 0.074 Uiso 0.39 1 calc R U P A 2
H57F H -0.1733 0.2671 0.0501 0.074 Uiso 0.39 1 calc R U P A 2
C58A C -0.1899(4) 0.4751(6) 0.0370(3) 0.051(2) Uani 0.39 1 d D U P A 2
H58D H -0.1919 0.4890 0.0151 0.077 Uiso 0.39 1 calc R U P A 2
H58E H -0.1718 0.5228 0.0493 0.077 Uiso 0.39 1 calc R U P A 2
H58F H -0.2287 0.4659 0.0424 0.077 Uiso 0.39 1 calc R U P A 2
C59 C -0.12494(13) 0.05787(18) 0.11033(7) 0.0275(6) Uani 1 1 d . . . . .
C60 C -0.10462(15) -0.0245(2) 0.10376(10) 0.0429(8) Uani 1 1 d D . . . .
C61 C -0.14337(19) -0.0928(2) 0.10030(13) 0.0648(13) Uani 1 1 d . . . . .
H61A H -0.1299 -0.1482 0.0955 0.078 Uiso 1 1 calc R U . . .
C62 C -0.20009(19) -0.0826(3) 0.10363(12) 0.0633(13) Uani 1 1 d . . . . .
H62A H -0.2253 -0.1305 0.1020 0.076 Uiso 1 1 calc R U . . .
C63 C -0.21989(15) -0.0024(2) 0.10940(9) 0.0423(8) Uani 1 1 d . . . . .
H63A H -0.2594 0.0050 0.1112 0.051 Uiso 1 1 calc R U . . .
C64 C -0.18363(13) 0.0691(2) 0.11266(7) 0.0316(6) Uani 1 1 d . . . . .
C65 C -0.0397(2) -0.0394(9) 0.1096(3) 0.0370(19) Uani 0.39 1 d D . P B 1
H65 H -0.0218 0.0121 0.1010 0.044 Uiso 0.39 1 calc R U P B 1
C66 C -0.0126(7) -0.0471(11) 0.1426(3) 0.060(4) Uani 0.39 1 d D U P B 1
H66A H -0.0178 0.0069 0.1534 0.090 Uiso 0.39 1 calc R U P B 1
H66B H 0.0284 -0.0590 0.1431 0.090 Uiso 0.39 1 calc R U P B 1
H66C H -0.0308 -0.0941 0.1527 0.090 Uiso 0.39 1 calc R U P B 1
C67 C -0.0230(7) -0.1153(9) 0.0910(3) 0.067(5) Uani 0.39 1 d D . P B 1
H67A H 0.0176 -0.1106 0.0881 0.101 Uiso 0.39 1 calc R U P B 1
H67B H -0.0465 -0.1158 0.0709 0.101 Uiso 0.39 1 calc R U P B 1
H67C H -0.0292 -0.1687 0.1020 0.101 Uiso 0.39 1 calc R U P B 1
C65A C -0.04275(19) -0.0396(5) 0.09738(14) 0.0370(19) Uani 0.61 1 d D . P B 2
H65A H -0.0275 0.0158 0.0902 0.044 Uiso 0.61 1 calc R U P B 2
C66A C -0.0117(5) -0.0595(7) 0.1286(2) 0.058(2) Uani 0.61 1 d D . P B 2
H66D H -0.0169 -0.0119 0.1427 0.086 Uiso 0.61 1 calc R U P B 2
H66E H 0.0292 -0.0670 0.1271 0.086 Uiso 0.61 1 calc R U P B 2
H66F H -0.0272 -0.1124 0.1365 0.086 Uiso 0.61 1 calc R U P B 2
C67A C -0.0326(5) -0.1086(6) 0.0745(2) 0.055(2) Uani 0.61 1 d D . P B 2
H67D H 0.0069 -0.1047 0.0696 0.082 Uiso 0.61 1 calc R U P B 2
H67E H -0.0593 -0.1008 0.0556 0.082 Uiso 0.61 1 calc R U P B 2
H67F H -0.0387 -0.1653 0.0833 0.082 Uiso 0.61 1 calc R U P B 2
C68 C -0.21057(15) 0.1554(2) 0.11757(8) 0.0392(7) Uani 1 1 d . . . . .
H68A H -0.1794 0.1994 0.1211 0.047 Uiso 1 1 calc R U . . .
C69 C -0.24430(16) 0.1558(2) 0.14550(9) 0.0447(8) Uani 1 1 d . . . . .
H69A H -0.2201 0.1328 0.1635 0.067 Uiso 1 1 calc R U . . .
H69B H -0.2786 0.1200 0.1411 0.067 Uiso 1 1 calc R U . . .
H69C H -0.2556 0.2148 0.1498 0.067 Uiso 1 1 calc R U . . .
C70 C -0.2505(3) 0.1807(4) 0.08904(12) 0.088(2) Uani 1 1 d . . . . .
H70A H -0.2289 0.1828 0.0713 0.133 Uiso 1 1 calc R U . . .
H70B H -0.2669 0.2375 0.0922 0.133 Uiso 1 1 calc R U . . .
H70C H -0.2814 0.1383 0.0853 0.133 Uiso 1 1 calc R U . . .
O2 O -0.0848(8) 0.1212(13) 0.0394(4) 0.036(7) Uani 0.39 1 d D . P C 1
C71 C -0.1338(4) 0.1449(7) 0.0185(2) 0.046(2) Uani 0.39 1 d D . P C 1
H71A H -0.1345 0.2078 0.0151 0.055 Uiso 0.39 1 calc R U P C 1
H71B H -0.1694 0.1280 0.0268 0.055 Uiso 0.39 1 calc R U P C 1
C72 C -0.1289(6) 0.0984(11) -0.0111(2) 0.076(3) Uani 0.39 1 d D U P C 1
H72A H -0.1659 0.0717 -0.0192 0.091 Uiso 0.39 1 calc R U P C 1
H72B H -0.1173 0.1385 -0.0268 0.091 Uiso 0.39 1 calc R U P C 1
C73 C -0.0845(7) 0.0317(7) -0.0036(2) 0.043(4) Uani 0.39 1 d D . P C 1
H73C H -0.0504 0.0438 -0.0140 0.051 Uiso 0.39 1 calc R U P C 1
H73D H -0.0996 -0.0258 -0.0100 0.051 Uiso 0.39 1 calc R U P C 1
C74 C -0.0699(5) 0.0357(6) 0.0307(2) 0.054(3) Uani 0.39 1 d D . P C 1
H74A H -0.0920 -0.0077 0.0409 0.065 Uiso 0.39 1 calc R U P C 1
H74D H -0.0285 0.0249 0.0366 0.065 Uiso 0.39 1 calc R U P C 1
O2A O -0.0799(5) 0.1176(8) 0.0390(2) 0.029(4) Uani 0.61 1 d D . P C 2
C71A C -0.1400(2) 0.0939(5) 0.03180(13) 0.0432(13) Uani 0.61 1 d D . P C 2
H71C H -0.1652 0.1425 0.0359 0.052 Uiso 0.61 1 calc R U P C 2
H71D H -0.1493 0.0440 0.0443 0.052 Uiso 0.61 1 calc R U P C 2
C72A C -0.1474(3) 0.0715(8) -0.00190(17) 0.077(3) Uani 0.61 1 d D U P C 2
H72C H -0.1751 0.0239 -0.0062 0.093 Uiso 0.61 1 calc R U P C 2
H72D H -0.1612 0.1219 -0.0145 0.093 Uiso 0.61 1 calc R U P C 2
C73A C -0.0901(5) 0.0455(12) -0.0084(3) 0.110(7) Uani 0.61 1 d D . P C 2
H73A H -0.0846 0.0595 -0.0299 0.132 Uiso 0.61 1 calc R U P C 2
H73B H -0.0845 -0.0171 -0.0052 0.132 Uiso 0.61 1 calc R U P C 2
C74A C -0.0497(3) 0.0946(5) 0.01341(14) 0.0538(17) Uani 0.61 1 d D . P C 2
H74B H -0.0157 0.0591 0.0206 0.065 Uiso 0.61 1 calc R U P C 2
H74C H -0.0368 0.1469 0.0034 0.065 Uiso 0.61 1 calc R U P C 2
C75 C 0.0733(3) 0.6703(4) 0.12509(14) 0.0806(15) Uani 1 1 d . . . . .
H75A H 0.0986 0.7132 0.1175 0.121 Uiso 1 1 calc R U . . .
H75B H 0.0356 0.6726 0.1127 0.121 Uiso 1 1 calc R U . . .
H75C H 0.0898 0.6129 0.1235 0.121 Uiso 1 1 calc R U . . .
C76 C 0.0669(3) 0.6886(4) 0.15744(15) 0.0920(18) Uani 1 1 d . . . . .
H76A H 0.1050 0.6874 0.1698 0.110 Uiso 1 1 calc R U . . .
H76B H 0.0507 0.7470 0.1590 0.110 Uiso 1 1 calc R U . . .
O77 O 0.03117(17) 0.6290(2) 0.16924(8) 0.0723(9) Uani 1 1 d . . . . .
C77 C 0.0151(4) 0.6516(6) 0.19908(16) 0.112(2) Uani 1 1 d . . . . .
H77A H -0.0026 0.7095 0.1982 0.134 Uiso 1 1 calc R U . . .
H77B H 0.0494 0.6526 0.2146 0.134 Uiso 1 1 calc R U . . .
C78 C -0.0283(3) 0.5835(4) 0.20797(16) 0.097(2) Uani 1 1 d . . . . .
H78A H -0.0461 0.6041 0.2257 0.145 Uiso 1 1 calc R U . . .
H78B H -0.0082 0.5293 0.2133 0.145 Uiso 1 1 calc R U . . .
H78C H -0.0580 0.5741 0.1905 0.145 Uiso 1 1 calc R U . . .
C79 C 0.2554(5) 0.4374(6) 0.0277(3) 0.173(5) Uani 1 1 d D . . . .
H79A H 0.2835 0.4687 0.0419 0.259 Uiso 1 1 calc R U . . .
H79B H 0.2193 0.4327 0.0365 0.259 Uiso 1 1 calc R U . . .
H79C H 0.2489 0.4683 0.0080 0.259 Uiso 1 1 calc R U . . .
C80 C 0.2784(3) 0.3469(4) 0.02221(15) 0.097(2) Uani 1 1 d D . . . .
H80A H 0.3125 0.3525 0.0111 0.116 Uiso 1 1 calc R U . . .
H80B H 0.2911 0.3203 0.0424 0.116 Uiso 1 1 calc R U . . .
C81 C 0.2379(2) 0.2899(3) 0.00495(12) 0.0723(16) Uani 1 1 d D . . . .
H81A H 0.2199 0.3209 -0.0135 0.087 Uiso 1 1 calc R U . . .
H81B H 0.2074 0.2759 0.0178 0.087 Uiso 1 1 calc R U . . .
C91 C 0.5536(4) 0.4166(10) 0.2091(2) 0.185(6) Uani 1 1 d . . . . .
H91A H 0.5437 0.4354 0.1877 0.277 Uiso 1 1 calc R U . . .
H91B H 0.5395 0.3580 0.2114 0.277 Uiso 1 1 calc R U . . .
H91C H 0.5953 0.4177 0.2143 0.277 Uiso 1 1 calc R U . . .
C92 C 0.5273(5) 0.4742(5) 0.2295(2) 0.143(4) Uani 1 1 d . . . . .
H92A H 0.5570 0.5109 0.2410 0.172 Uiso 1 1 calc R U . . .
H92B H 0.4992 0.5120 0.2173 0.172 Uiso 1 1 calc R U . . .
O92 O 0.5000 0.4257(3) 0.2500 0.0820(15) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Mg3 Cl1 Mg2 79.62(4) . .
Mg3 Cl2 Mg1 79.87(4) . .
O1 Mg1 N2 176.04(11) . .
O1 Mg1 N3 99.36(10) . .
N2 Mg1 N3 79.24(10) . .
O1 Mg1 N1 99.34(11) . .
N2 Mg1 N1 79.41(10) . .
N3 Mg1 N1 136.25(11) . .
O1 Mg1 Cl2 94.82(8) . .
N2 Mg1 Cl2 89.14(8) . .
N3 Mg1 Cl2 111.43(8) . .
N1 Mg1 Cl2 105.94(8) . .
O1 Mg1 Mg3 143.06(8) . .
N2 Mg1 Mg3 40.87(7) . .
N3 Mg1 Mg3 90.61(7) . .
N1 Mg1 Mg3 97.48(8) . .
Cl2 Mg1 Mg3 48.80(3) . .
N5 Mg2 O2 174.4(5) . .
N5 Mg2 O2A 177.9(3) . .
N5 Mg2 N4 79.00(10) . .
O2 Mg2 N4 98.8(7) . .
O2A Mg2 N4 99.7(4) . .
N5 Mg2 N6 79.51(10) . .
O2 Mg2 N6 98.9(8) . .
O2A Mg2 N6 100.5(5) . .
N4 Mg2 N6 136.26(10) . .
N5 Mg2 Cl1 89.24(7) . .
O2 Mg2 Cl1 96.4(5) . .
O2A Mg2 Cl1 92.8(3) . .
N4 Mg2 Cl1 106.29(8) . .
N6 Mg2 Cl1 111.04(8) . .
N5 Mg2 Mg3 40.67(7) . .
O2 Mg2 Mg3 145.0(5) . .
O2A Mg2 Mg3 141.4(3) . .
N4 Mg2 Mg3 95.48(7) . .
N6 Mg2 Mg3 92.38(7) . .
Cl1 Mg2 Mg3 48.78(3) . .
N2 Mg3 N5 133.01(10) . .
N2 Mg3 Cl2 91.78(8) . .
N5 Mg3 Cl2 116.65(8) . .
N2 Mg3 Cl1 113.18(8) . .
N5 Mg3 Cl1 92.04(7) . .
Cl2 Mg3 Cl1 110.40(4) . .
N2 Mg3 C7 29.18(9) . .
N5 Mg3 C7 133.44(10) . .
Cl2 Mg3 C7 107.88(7) . .
Cl1 Mg3 C7 84.55(7) . .
N2 Mg3 C44 137.13(10) . .
N5 Mg3 C44 28.59(9) . .
Cl2 Mg3 C44 88.33(7) . .
Cl1 Mg3 C44 106.80(7) . .
C7 Mg3 C44 155.95(9) . .
N2 Mg3 Mg1 41.00(7) . .
N5 Mg3 Mg1 151.04(8) . .
Cl2 Mg3 Mg1 51.33(3) . .
Cl1 Mg3 Mg1 116.59(4) . .
C7 Mg3 Mg1 58.89(6) . .
C44 Mg3 Mg1 128.05(7) . .
N2 Mg3 Mg2 145.70(8) . .
N5 Mg3 Mg2 40.66(7) . .
Cl2 Mg3 Mg2 121.72(4) . .
Cl1 Mg3 Mg2 51.60(3) . .
C7 Mg3 Mg2 121.40(7) . .
C44 Mg3 Mg2 58.40(6) . .
Mg1 Mg3 Mg2 165.92(4) . .
C34 O1 C37 108.1(3) . .
C34 O1 Mg1 128.3(2) . .
C37 O1 Mg1 122.9(2) . .
C2 N1 C10 121.2(3) . .
C2 N1 Mg1 113.6(2) . .
C10 N1 Mg1 125.0(2) . .
C7 N2 C3 112.8(2) . .
C7 N2 Mg3 106.20(17) . .
C3 N2 Mg3 114.03(18) . .
C7 N2 Mg1 112.52(18) . .
C3 N2 Mg1 112.17(18) . .
Mg3 N2 Mg1 98.13(11) . .
C8 N3 C22 120.4(3) . .
C8 N3 Mg1 113.6(2) . .
C22 N3 Mg1 126.00(19) . .
C39 N4 C47 121.7(3) . .
C39 N4 C47A 112.3(3) . .
C39 N4 Mg2 113.84(19) . .
C47 N4 Mg2 124.5(2) . .
C47A N4 Mg2 133.6(3) . .
C44 N5 C40 112.8(2) . .
C44 N5 Mg2 112.57(18) . .
C40 N5 Mg2 112.78(18) . .
C44 N5 Mg3 107.63(17) . .
C40 N5 Mg3 111.48(17) . .
Mg2 N5 Mg3 98.67(10) . .
C45 N6 C59 118.6(2) . .
C45 N6 Mg2 112.61(19) . .
C59 N6 Mg2 128.83(19) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 117.8(3) . .
N1 C2 C1 122.6(3) . .
C3 C2 C1 119.6(3) . .
C4 C3 C2 126.6(3) . .
C4 C3 N2 117.2(3) . .
C2 C3 N2 116.1(3) . .
C3 C4 C5 120.4(3) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C6 118.6(3) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C7 C6 C5 119.7(3) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C6 C7 C8 126.7(3) . .
C6 C7 N2 117.8(3) . .
C8 C7 N2 115.6(3) . .
C6 C7 Mg3 107.03(19) . .
C8 C7 Mg3 109.95(19) . .
N3 C8 C7 117.7(3) . .
N3 C8 C9 122.3(3) . .
C7 C8 C9 119.9(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 120.9(3) . .
C11 C10 N1 120.5(3) . .
C15 C10 N1 118.4(3) . .
C12 C11 C10 118.4(4) . .
C12 C11 C16 118.7(4) . .
C10 C11 C16 122.8(3) . .
C13 C12 C11 120.7(5) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C14 C13 C12 120.2(4) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C13 C14 C15 122.0(4) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C14 C15 C10 117.7(4) . .
C14 C15 C19 121.1(4) . .
C10 C15 C19 121.2(3) . .
C18 C16 C17 109.7(4) . .
C18 C16 C11 112.9(4) . .
C17 C16 C11 110.9(3) . .
C18 C16 H16A 107.7 . .
C17 C16 H16A 107.7 . .
C11 C16 H16A 107.7 . .
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 . .
C15 C19 C20 112.1(3) . .
C15 C19 C21 115.1(4) . .
C20 C19 C21 108.3(4) . .
C15 C19 H19A 107.0 . .
C20 C19 H19A 107.0 . .
C21 C19 H19A 107.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 119.8(3) . .
C27 C22 N3 118.8(3) . .
C23 C22 N3 121.1(3) . .
C24 C23 C22 119.2(3) . .
C24 C23 C28 118.2(3) . .
C22 C23 C28 122.6(3) . .
C25 C24 C23 121.6(3) . .
C25 C24 H24A 119.2 . .
C23 C24 H24A 119.2 . .
C24 C25 C26 118.8(3) . .
C24 C25 H25A 120.6 . .
C26 C25 H25A 120.6 . .
C25 C26 C27 121.8(3) . .
C25 C26 H26A 119.1 . .
C27 C26 H26A 119.1 . .
C26 C27 C22 118.5(3) . .
C26 C27 C31 120.3(3) . .
C22 C27 C31 121.1(3) . .
C29 C28 C23 111.5(3) . .
C29 C28 C30 109.6(4) . .
C23 C28 C30 110.9(3) . .
C29 C28 H28A 108.2 . .
C23 C28 H28A 108.2 . .
C30 C28 H28A 108.2 . .
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 . .
C32 C31 C27 113.2(3) . .
C32 C31 C33 110.5(3) . .
C27 C31 C33 110.5(3) . .
C32 C31 H31A 107.4 . .
C27 C31 H31A 107.4 . .
C33 C31 H31A 107.4 . .
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 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O1 C34 C35 105.8(3) . .
O1 C34 H34A 110.6 . .
C35 C34 H34A 110.6 . .
O1 C34 H34B 110.6 . .
C35 C34 H34B 110.6 . .
H34A C34 H34B 108.7 . .
C36 C35 C34 106.8(4) . .
C36 C35 H35A 110.4 . .
C34 C35 H35A 110.4 . .
C36 C35 H35B 110.4 . .
C34 C35 H35B 110.4 . .
H35A C35 H35B 108.6 . .
C35 C36 C37 109.5(5) . .
C35 C36 H36A 109.8 . .
C37 C36 H36A 109.8 . .
C35 C36 H36B 109.8 . .
C37 C36 H36B 109.8 . .
H36A C36 H36B 108.2 . .
C36 C37 O1 106.6(4) . .
C36 C37 H37A 110.4 . .
O1 C37 H37A 110.4 . .
C36 C37 H37B 110.4 . .
O1 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 C40 117.4(3) . .
N4 C39 C38 121.7(3) . .
C40 C39 C38 120.9(3) . .
C41 C40 C39 126.3(3) . .
C41 C40 N5 117.5(3) . .
C39 C40 N5 116.1(2) . .
C40 C41 C42 119.6(3) . .
C40 C41 H41A 120.2 . .
C42 C41 H41A 120.2 . .
C43 C42 C41 118.9(3) . .
C43 C42 H42A 120.5 . .
C41 C42 H42A 120.5 . .
C44 C43 C42 119.3(3) . .
C44 C43 H43A 120.3 . .
C42 C43 H43A 120.3 . .
C43 C44 C45 126.1(3) . .
C43 C44 N5 117.4(3) . .
C45 C44 N5 116.5(2) . .
C43 C44 Mg3 105.26(19) . .
C45 C44 Mg3 112.9(2) . .
N6 C45 C44 117.8(3) . .
N6 C45 C46 122.7(3) . .
C44 C45 C46 119.4(3) . .
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 . .
C52 C47 N4 119.1(6) . .
C52 C47 C48 121.0(5) . .
N4 C47 C48 119.5(6) . .
C49 C48 C47 117.7(9) . .
C49 C48 C53 117.7(9) . .
C47 C48 C53 124.6(7) . .
C48 C49 C50 120.5(9) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C51 C50 C49 120.5(8) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C50 C51 C52 122.3(7) . .
C50 C51 H51 118.9 . .
C52 C51 H51 118.9 . .
C47 C52 C51 118.0(6) . .
C47 C52 C56 121.1(6) . .
C51 C52 C56 120.8(6) . .
C48 C53 C54 114.5(5) . .
C48 C53 C55 111.2(5) . .
C54 C53 C55 108.5(6) . .
C48 C53 H53 107.4 . .
C54 C53 H53 107.4 . .
C55 C53 H53 107.4 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 C58 108.0(6) . .
C57 C56 C52 115.1(6) . .
C58 C56 C52 109.4(5) . .
C57 C56 H56 108.0 . .
C58 C56 H56 108.0 . .
C52 C56 H56 108.0 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C52A C51A C50A 120.0 . .
C52A C51A H51A 120.0 . .
C50A C51A H51A 120.0 . .
C51A C52A C47A 120.0 . .
C51A C52A C56A 119.6(7) . .
C47A C52A C56A 120.4(7) . .
C48A C47A C52A 120.0 . .
C48A C47A N4 117.0(7) . .
C52A C47A N4 121.2(7) . .
C49A C48A C47A 120.0 . .
C49A C48A C53A 119.1(10) . .
C47A C48A C53A 120.9(10) . .
C48A C49A C50A 120.0 . .
C48A C49A H49A 120.0 . .
C50A C49A H49A 120.0 . .
C49A C50A C51A 120.0 . .
C49A C50A H50A 120.0 . .
C51A C50A H50A 120.0 . .
C48A C53A C54A 116.0(8) . .
C48A C53A C55A 107.1(9) . .
C54A C53A C55A 109.7(11) . .
C48A C53A H53A 107.9 . .
C54A C53A H53A 107.9 . .
C55A C53A H53A 107.9 . .
C53A C54A H54D 109.5 . .
C53A C54A H54E 109.5 . .
H54D C54A H54E 109.5 . .
C53A C54A H54F 109.5 . .
H54D C54A H54F 109.5 . .
H54E C54A H54F 109.5 . .
C53A C55A H55D 109.5 . .
C53A C55A H55E 109.5 . .
H55D C55A H55E 109.5 . .
C53A C55A H55F 109.5 . .
H55D C55A H55F 109.5 . .
H55E C55A H55F 109.5 . .
C57A C56A C52A 116.8(6) . .
C57A C56A C58A 109.6(8) . .
C52A C56A C58A 111.2(7) . .
C57A C56A H56A 106.2 . .
C52A C56A H56A 106.2 . .
C58A C56A H56A 106.2 . .
C56A C57A H57D 109.5 . .
C56A C57A H57E 109.5 . .
H57D C57A H57E 109.5 . .
C56A C57A H57F 109.5 . .
H57D C57A H57F 109.5 . .
H57E C57A H57F 109.5 . .
C56A C58A H58D 109.5 . .
C56A C58A H58E 109.5 . .
H58D C58A H58E 109.5 . .
C56A C58A H58F 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C64 C59 C60 119.2(3) . .
C64 C59 N6 121.8(3) . .
C60 C59 N6 118.9(3) . .
C61 C60 C59 118.7(3) . .
C61 C60 C65A 119.0(4) . .
C59 C60 C65A 122.0(4) . .
C61 C60 C65 121.7(6) . .
C59 C60 C65 117.4(6) . .
C62 C61 C60 122.1(4) . .
C62 C61 H61A 118.9 . .
C60 C61 H61A 118.9 . .
C63 C62 C61 119.0(3) . .
C63 C62 H62A 120.5 . .
C61 C62 H62A 120.5 . .
C62 C63 C64 121.9(3) . .
C62 C63 H63A 119.1 . .
C64 C63 H63A 119.1 . .
C63 C64 C59 119.0(3) . .
C63 C64 C68 117.4(3) . .
C59 C64 C68 123.5(3) . .
C66 C65 C67 110.2(8) . .
C66 C65 C60 117.7(9) . .
C67 C65 C60 110.4(10) . .
C66 C65 H65 105.9 . .
C67 C65 H65 105.9 . .
C60 C65 H65 105.9 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66A C65A C67A 111.1(6) . .
C66A C65A C60 103.4(6) . .
C67A C65A C60 117.6(6) . .
C66A C65A H65A 108.1 . .
C67A C65A H65A 108.1 . .
C60 C65A H65A 108.1 . .
C65A C66A H66D 109.5 . .
C65A C66A H66E 109.5 . .
H66D C66A H66E 109.5 . .
C65A C66A H66F 109.5 . .
H66D C66A H66F 109.5 . .
H66E C66A H66F 109.5 . .
C65A C67A H67D 109.5 . .
C65A C67A H67E 109.5 . .
H67D C67A H67E 109.5 . .
C65A C67A H67F 109.5 . .
H67D C67A H67F 109.5 . .
H67E C67A H67F 109.5 . .
C64 C68 C70 109.9(3) . .
C64 C68 C69 112.5(3) . .
C70 C68 C69 109.0(3) . .
C64 C68 H68A 108.4 . .
C70 C68 H68A 108.4 . .
C69 C68 H68A 108.4 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C71 O2 C74 105.8(6) . .
C71 O2 Mg2 129.8(10) . .
C74 O2 Mg2 124.2(9) . .
O2 C71 C72 106.7(8) . .
O2 C71 H71A 110.4 . .
C72 C71 H71A 110.4 . .
O2 C71 H71B 110.4 . .
C72 C71 H71B 110.4 . .
H71A C71 H71B 108.6 . .
C73 C72 C71 105.7(7) . .
C73 C72 H72A 110.6 . .
C71 C72 H72A 110.6 . .
C73 C72 H72B 110.6 . .
C71 C72 H72B 110.6 . .
H72A C72 H72B 108.7 . .
C72 C73 C74 105.3(7) . .
C72 C73 H73C 110.7 . .
C74 C73 H73C 110.7 . .
C72 C73 H73D 110.7 . .
C74 C73 H73D 110.7 . .
H73C C73 H73D 108.8 . .
O2 C74 C73 105.6(9) . .
O2 C74 H74A 110.6 . .
C73 C74 H74A 110.6 . .
O2 C74 H74D 110.6 . .
C73 C74 H74D 110.6 . .
H74A C74 H74D 108.7 . .
C74A O2A C71A 109.1(4) . .
C74A O2A Mg2 124.0(8) . .
C71A O2A Mg2 126.5(7) . .
O2A C71A C72A 105.1(6) . .
O2A C71A H71C 110.7 . .
C72A C71A H71C 110.7 . .
O2A C71A H71D 110.7 . .
C72A C71A H71D 110.7 . .
H71C C71A H71D 108.8 . .
C73A C72A C71A 104.9(6) . .
C73A C72A H72C 110.8 . .
C71A C72A H72C 110.8 . .
C73A C72A H72D 110.8 . .
C71A C72A H72D 110.8 . .
H72C C72A H72D 108.9 . .
C72A C73A C74A 105.4(6) . .
C72A C73A H73A 110.7 . .
C74A C73A H73A 110.7 . .
C72A C73A H73B 110.7 . .
C74A C73A H73B 110.7 . .
H73A C73A H73B 108.8 . .
O2A C74A C73A 107.0(7) . .
O2A C74A H74B 110.3 . .
C73A C74A H74B 110.3 . .
O2A C74A H74C 110.3 . .
C73A C74A H74C 110.3 . .
H74B C74A H74C 108.6 . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O77 C76 C75 111.5(5) . .
O77 C76 H76A 109.3 . .
C75 C76 H76A 109.3 . .
O77 C76 H76B 109.3 . .
C75 C76 H76B 109.3 . .
H76A C76 H76B 108.0 . .
C76 O77 C77 114.2(5) . .
O77 C77 C78 108.2(6) . .
O77 C77 H77A 110.1 . .
C78 C77 H77A 110.1 . .
O77 C77 H77B 110.1 . .
C78 C77 H77B 110.1 . .
H77A C77 H77B 108.4 . .
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 . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C81 C80 C79 115.0(7) . .
C81 C80 H80A 108.5 . .
C79 C80 H80A 108.5 . .
C81 C80 H80B 108.5 . .
C79 C80 H80B 108.5 . .
H80A C80 H80B 107.5 . .
C80 C81 C81 115.1(6) . 7
C80 C81 H81A 108.5 . .
C81 C81 H81A 108.5 7 .
C80 C81 H81B 108.5 . .
C81 C81 H81B 108.5 7 .
H81A C81 H81B 107.5 . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O92 C92 C91 109.1(7) . .
O92 C92 H92A 109.9 . .
C91 C92 H92A 109.9 . .
O92 C92 H92B 109.9 . .
C91 C92 H92B 109.9 . .
H92A C92 H92B 108.3 . .
C92 O92 C92 114.1(10) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Mg3 2.3989(11) .
Cl1 Mg2 2.4994(12) .
Cl2 Mg3 2.3883(11) .
Cl2 Mg1 2.4782(12) .
Mg1 O1 2.059(2) .
Mg1 N2 2.071(3) .
Mg1 N3 2.124(3) .
Mg1 N1 2.129(3) .
Mg1 Mg3 3.1246(13) .
Mg2 N5 2.068(2) .
Mg2 O2 2.070(6) .
Mg2 O2A 2.074(4) .
Mg2 N4 2.142(3) .
Mg2 N6 2.146(3) .
Mg2 Mg3 3.1371(13) .
Mg3 N2 2.065(3) .
Mg3 N5 2.068(3) .
Mg3 C7 2.824(3) .
Mg3 C44 2.849(3) .
O1 C34 1.441(4) .
O1 C37 1.454(5) .
N1 C2 1.337(4) .
N1 C10 1.425(4) .
N2 C7 1.434(4) .
N2 C3 1.442(4) .
N3 C8 1.342(4) .
N3 C22 1.429(4) .
N4 C39 1.332(4) .
N4 C47 1.440(6) .
N4 C47A 1.466(8) .
N5 C44 1.430(4) .
N5 C40 1.437(4) .
N6 C45 1.351(4) .
N6 C59 1.431(4) .
C1 C2 1.512(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.413(4) .
C3 C4 1.382(4) .
C4 C5 1.393(5) .
C4 H4A 0.9500 .
C5 C6 1.405(4) .
C5 H5A 0.9500 .
C6 C7 1.383(4) .
C6 H6A 0.9500 .
C7 C8 1.417(4) .
C8 C9 1.495(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.407(6) .
C10 C15 1.419(5) .
C11 C12 1.402(5) .
C11 C16 1.532(6) .
C12 C13 1.385(7) .
C12 H12A 0.9500 .
C13 C14 1.370(8) .
C13 H13A 0.9500 .
C14 C15 1.392(6) .
C14 H14A 0.9500 .
C15 C19 1.511(7) .
C16 C18 1.522(6) .
C16 C17 1.522(7) .
C16 H16A 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 1.527(6) .
C19 C21 1.536(6) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.406(4) .
C22 C23 1.411(4) .
C23 C24 1.385(4) .
C23 C28 1.528(4) .
C24 C25 1.383(5) .
C24 H24A 0.9500 .
C25 C26 1.383(5) .
C25 H25A 0.9500 .
C26 C27 1.396(4) .
C26 H26A 0.9500 .
C27 C31 1.518(4) .
C28 C29 1.505(6) .
C28 C30 1.535(6) .
C28 H28A 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 1.518(5) .
C31 C33 1.527(5) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.513(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.421(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.441(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.503(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.422(4) .
C40 C41 1.383(4) .
C41 C42 1.397(5) .
C41 H41A 0.9500 .
C42 C43 1.395(4) .
C42 H42A 0.9500 .
C43 C44 1.392(4) .
C43 H43A 0.9500 .
C44 C45 1.417(4) .
C45 C46 1.509(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C52 1.389(9) .
C47 C48 1.456(10) .
C48 C49 1.387(12) .
C48 C53 1.496(8) .
C49 C50 1.399(13) .
C49 H49 0.9500 .
C50 C51 1.362(12) .
C50 H50 0.9500 .
C51 C52 1.394(10) .
C51 H51 0.9500 .
C52 C56 1.512(7) .
C53 C54 1.504(7) .
C53 C55 1.534(7) .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.504(7) .
C56 C58 1.508(8) .
C56 H56 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C51A C52A 1.3900 .
C51A C50A 1.3900 .
C51A H51A 0.9500 .
C52A C47A 1.3900 .
C52A C56A 1.504(8) .
C47A C48A 1.3900 .
C48A C49A 1.3900 .
C48A C53A 1.500(8) .
C49A C50A 1.3900 .
C49A H49A 0.9500 .
C50A H50A 0.9500 .
C53A C54A 1.502(9) .
C53A C55A 1.530(9) .
C53A H53A 1.0000 .
C54A H54D 0.9800 .
C54A H54E 0.9800 .
C54A H54F 0.9800 .
C55A H55D 0.9800 .
C55A H55E 0.9800 .
C55A H55F 0.9800 .
C56A C57A 1.493(8) .
C56A C58A 1.526(8) .
C56A H56A 1.0000 .
C57A H57D 0.9800 .
C57A H57E 0.9800 .
C57A H57F 0.9800 .
C58A H58D 0.9800 .
C58A H58E 0.9800 .
C58A H58F 0.9800 .
C59 C64 1.407(4) .
C59 C60 1.409(4) .
C60 C61 1.396(5) .
C60 C65A 1.533(5) .
C60 C65 1.534(5) .
C61 C62 1.369(6) .
C61 H61A 0.9500 .
C62 C63 1.366(5) .
C62 H62A 0.9500 .
C63 C64 1.398(4) .
C63 H63A 0.9500 .
C64 C68 1.512(5) .
C65 C66 1.509(8) .
C65 C67 1.512(8) .
C65 H65 1.0000 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C65A C66A 1.501(8) .
C65A C67A 1.509(7) .
C65A H65A 1.0000 .
C66A H66D 0.9800 .
C66A H66E 0.9800 .
C66A H66F 0.9800 .
C67A H67D 0.9800 .
C67A H67E 0.9800 .
C67A H67F 0.9800 .
C68 C70 1.518(6) .
C68 C69 1.538(5) .
C68 H68A 1.0000 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O2 C71 1.429(14) .
O2 C74 1.439(15) .
C71 C72 1.503(9) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.479(9) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.499(9) .
C73 H73C 0.9900 .
C73 H73D 0.9900 .
C74 H74A 0.9900 .
C74 H74D 0.9900 .
O2A C74A 1.444(12) .
O2A C71A 1.458(12) .
C71A C72A 1.505(7) .
C71A H71C 0.9900 .
C71A H71D 0.9900 .
C72A C73A 1.468(9) .
C72A H72C 0.9900 .
C72A H72D 0.9900 .
C73A C74A 1.474(8) .
C73A H73A 0.9900 .
C73A H73B 0.9900 .
C74A H74B 0.9900 .
C74A H74C 0.9900 .
C75 C76 1.470(8) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 O77 1.393(7) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
O77 C77 1.448(7) .
C77 C78 1.554(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.536(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81 1.444(7) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C81 1.454(9) 7
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C91 C92 1.458(15) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 O92 1.388(8) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
O92 C92 1.388(8) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C74A H74B Cl1 0.99 2.88 3.418(6) 115.
C74 H74D Cl1 0.99 2.83 3.542(9) 130.
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C10 N1 C2 C3 178.9(3) .
Mg1 N1 C2 C3 -5.9(4) .
C10 N1 C2 C1 -2.0(5) .
Mg1 N1 C2 C1 173.2(2) .
N1 C2 C3 C4 -166.4(3) .
C1 C2 C3 C4 14.5(5) .
N1 C2 C3 N2 11.0(4) .
C1 C2 C3 N2 -168.1(3) .
C7 N2 C3 C4 39.0(3) .
Mg3 N2 C3 C4 -82.2(3) .
Mg1 N2 C3 C4 167.3(2) .
C7 N2 C3 C2 -138.6(3) .
Mg3 N2 C3 C2 100.1(3) .
Mg1 N2 C3 C2 -10.3(3) .
C2 C3 C4 C5 162.7(3) .
N2 C3 C4 C5 -14.7(4) .
C3 C4 C5 C6 -11.1(4) .
C4 C5 C6 C7 11.1(5) .
C5 C6 C7 C8 -165.7(3) .
C5 C6 C7 N2 14.9(4) .
C5 C6 C7 Mg3 62.0(3) .
C3 N2 C7 C6 -39.2(4) .
Mg3 N2 C7 C6 86.4(3) .
Mg1 N2 C7 C6 -167.3(2) .
C3 N2 C7 C8 141.3(3) .
Mg3 N2 C7 C8 -93.1(3) .
Mg1 N2 C7 C8 13.2(3) .
C3 N2 C7 Mg3 -125.6(3) .
Mg1 N2 C7 Mg3 106.25(18) .
C22 N3 C8 C7 -174.0(3) .
Mg1 N3 C8 C7 5.7(3) .
C22 N3 C8 C9 10.3(4) .
Mg1 N3 C8 C9 -170.0(2) .
C6 C7 C8 N3 167.9(3) .
N2 C7 C8 N3 -12.7(4) .
Mg3 C7 C8 N3 -61.0(3) .
C6 C7 C8 C9 -16.4(5) .
N2 C7 C8 C9 163.1(3) .
Mg3 C7 C8 C9 114.8(3) .
C2 N1 C10 C11 82.9(4) .
Mg1 N1 C10 C11 -91.7(4) .
C2 N1 C10 C15 -102.5(4) .
Mg1 N1 C10 C15 82.8(4) .
C15 C10 C11 C12 -1.9(6) .
N1 C10 C11 C12 172.5(4) .
C15 C10 C11 C16 177.1(4) .
N1 C10 C11 C16 -8.5(6) .
C10 C11 C12 C13 -0.2(7) .
C16 C11 C12 C13 -179.3(4) .
C11 C12 C13 C14 2.5(8) .
C12 C13 C14 C15 -2.7(8) .
C13 C14 C15 C10 0.5(6) .
C13 C14 C15 C19 179.2(4) .
C11 C10 C15 C14 1.8(5) .
N1 C10 C15 C14 -172.7(3) .
C11 C10 C15 C19 -176.9(4) .
N1 C10 C15 C19 8.6(5) .
C12 C11 C16 C18 -61.6(5) .
C10 C11 C16 C18 119.4(4) .
C12 C11 C16 C17 62.1(5) .
C10 C11 C16 C17 -116.9(4) .
C14 C15 C19 C20 -97.8(5) .
C10 C15 C19 C20 80.8(4) .
C14 C15 C19 C21 26.6(5) .
C10 C15 C19 C21 -154.8(4) .
C8 N3 C22 C27 -109.9(3) .
Mg1 N3 C22 C27 70.5(3) .
C8 N3 C22 C23 76.2(4) .
Mg1 N3 C22 C23 -103.5(3) .
C27 C22 C23 C24 -4.9(5) .
N3 C22 C23 C24 168.9(3) .
C27 C22 C23 C28 175.1(3) .
N3 C22 C23 C28 -11.0(5) .
C22 C23 C24 C25 1.9(5) .
C28 C23 C24 C25 -178.2(3) .
C23 C24 C25 C26 1.9(6) .
C24 C25 C26 C27 -2.7(6) .
C25 C26 C27 C22 -0.3(5) .
C25 C26 C27 C31 176.6(3) .
C23 C22 C27 C26 4.1(5) .
N3 C22 C27 C26 -169.9(3) .
C23 C22 C27 C31 -172.8(3) .
N3 C22 C27 C31 13.2(4) .
C24 C23 C28 C29 -62.2(4) .
C22 C23 C28 C29 117.7(4) .
C24 C23 C28 C30 60.3(5) .
C22 C23 C28 C30 -119.8(4) .
C26 C27 C31 C32 46.9(5) .
C22 C27 C31 C32 -136.3(3) .
C26 C27 C31 C33 -77.7(4) .
C22 C27 C31 C33 99.1(4) .
C37 O1 C34 C35 -15.7(5) .
Mg1 O1 C34 C35 154.5(3) .
O1 C34 C35 C36 6.7(7) .
C34 C35 C36 C37 4.9(8) .
C35 C36 C37 O1 -14.6(8) .
C34 O1 C37 C36 18.9(6) .
Mg1 O1 C37 C36 -152.0(5) .
C47 N4 C39 C40 177.7(4) .
C47A N4 C39 C40 170.4(5) .
Mg2 N4 C39 C40 -4.5(3) .
C47 N4 C39 C38 -4.3(5) .
C47A N4 C39 C38 -11.6(6) .
Mg2 N4 C39 C38 173.5(2) .
N4 C39 C40 C41 -168.4(3) .
C38 C39 C40 C41 13.6(4) .
N4 C39 C40 N5 9.8(4) .
C38 C39 C40 N5 -168.3(3) .
C44 N5 C40 C41 39.4(3) .
Mg2 N5 C40 C41 168.3(2) .
Mg3 N5 C40 C41 -81.8(3) .
C44 N5 C40 C39 -138.9(3) .
Mg2 N5 C40 C39 -10.0(3) .
Mg3 N5 C40 C39 99.9(2) .
C39 C40 C41 C42 164.9(3) .
N5 C40 C41 C42 -13.2(4) .
C40 C41 C42 C43 -14.0(4) .
C41 C42 C43 C44 13.5(5) .
C42 C43 C44 C45 -166.1(3) .
C42 C43 C44 N5 14.2(4) .
C42 C43 C44 Mg3 59.7(3) .
C40 N5 C44 C43 -39.9(4) .
Mg2 N5 C44 C43 -168.9(2) .
Mg3 N5 C44 C43 83.5(3) .
C40 N5 C44 C45 140.4(3) .
Mg2 N5 C44 C45 11.4(3) .
Mg3 N5 C44 C45 -96.2(3) .
C40 N5 C44 Mg3 -123.4(3) .
Mg2 N5 C44 Mg3 107.66(18) .
C59 N6 C45 C44 -175.7(3) .
Mg2 N6 C45 C44 3.9(3) .
C59 N6 C45 C46 7.7(4) .
Mg2 N6 C45 C46 -172.6(3) .
C43 C44 C45 N6 170.0(3) .
N5 C44 C45 N6 -10.3(4) .
Mg3 C44 C45 N6 -58.6(3) .
C43 C44 C45 C46 -13.4(5) .
N5 C44 C45 C46 166.3(3) .
Mg3 C44 C45 C46 118.0(3) .
C39 N4 C47 C52 -101.6(4) .
Mg2 N4 C47 C52 80.8(5) .
C39 N4 C47 C48 84.9(4) .
Mg2 N4 C47 C48 -92.7(3) .
C52 C47 C48 C49 0.2(2) .
N4 C47 C48 C49 173.6(4) .
C52 C47 C48 C53 179.3(3) .
N4 C47 C48 C53 -7.3(4) .
C47 C48 C49 C50 -0.2(3) .
C53 C48 C49 C50 -179.3(3) .
C48 C49 C50 C51 0.6(5) .
C49 C50 C51 C52 -1.2(7) .
N4 C47 C52 C51 -174.1(5) .
C48 C47 C52 C51 -0.7(5) .
N4 C47 C52 C56 7.3(6) .
C48 C47 C52 C56 -179.3(3) .
C50 C51 C52 C47 1.2(7) .
C50 C51 C52 C56 179.8(4) .
C49 C48 C53 C54 -64.1(6) .
C47 C48 C53 C54 116.7(6) .
C49 C48 C53 C55 59.3(5) .
C47 C48 C53 C55 -119.8(5) .
C47 C52 C56 C57 -156.1(5) .
C51 C52 C56 C57 25.4(7) .
C47 C52 C56 C58 82.1(7) .
C51 C52 C56 C58 -96.4(7) .
C50A C51A C52A C47A 0.0 .
C50A C51A C52A C56A 179.8(3) .
C51A C52A C47A C48A 0.0 .
C56A C52A C47A C48A -179.8(3) .
C51A C52A C47A N4 -164.2(6) .
C56A C52A C47A N4 16.0(6) .
C39 N4 C47A C48A 107.8(4) .
Mg2 N4 C47A C48A -78.6(6) .
C39 N4 C47A C52A -87.5(4) .
Mg2 N4 C47A C52A 86.1(6) .
C52A C47A C48A C49A 0.0 .
N4 C47A C48A C49A 164.9(5) .
C52A C47A C48A C53A 179.5(3) .
N4 C47A C48A C53A -15.7(5) .
C47A C48A C49A C50A 0.0 .
C53A C48A C49A C50A -179.5(3) .
C48A C49A C50A C51A 0.0 .
C52A C51A C50A C49A 0.0 .
C49A C48A C53A C54A -61.0(12) .
C47A C48A C53A C54A 119.5(12) .
C49A C48A C53A C55A 61.9(9) .
C47A C48A C53A C55A -117.6(9) .
C51A C52A C56A C57A 86.0(9) .
C47A C52A C56A C57A -94.2(9) .
C51A C52A C56A C58A -40.8(7) .
C47A C52A C56A C58A 139.0(7) .
C45 N6 C59 C64 70.7(4) .
Mg2 N6 C59 C64 -108.8(3) .
C45 N6 C59 C60 -113.3(3) .
Mg2 N6 C59 C60 67.1(4) .
C64 C59 C60 C61 -1.1(6) .
N6 C59 C60 C61 -177.2(4) .
C64 C59 C60 C65A 173.1(4) .
N6 C59 C60 C65A -3.0(6) .
C64 C59 C60 C65 -164.5(6) .
N6 C59 C60 C65 19.4(7) .
C59 C60 C61 C62 -1.2(8) .
C65A C60 C61 C62 -175.6(5) .
C65 C60 C61 C62 161.5(7) .
C60 C61 C62 C63 2.5(9) .
C61 C62 C63 C64 -1.4(7) .
C62 C63 C64 C59 -0.8(6) .
C62 C63 C64 C68 177.3(4) .
C60 C59 C64 C63 2.1(5) .
N6 C59 C64 C63 178.1(3) .
C60 C59 C64 C68 -175.9(3) .
N6 C59 C64 C68 0.1(5) .
C61 C60 C65 C66 -89.4(11) .
C59 C60 C65 C66 73.5(12) .
C61 C60 C65 C67 38.3(12) .
C59 C60 C65 C67 -158.8(8) .
C61 C60 C65A C66A -94.5(7) .
C59 C60 C65A C66A 91.2(7) .
C61 C60 C65A C67A 28.2(8) .
C59 C60 C65A C67A -146.0(6) .
C63 C64 C68 C70 -65.8(4) .
C59 C64 C68 C70 112.2(4) .
C63 C64 C68 C69 55.9(4) .
C59 C64 C68 C69 -126.1(3) .
C74 O2 C71 C72 -30(2) .
Mg2 O2 C71 C72 154.0(18) .
O2 C71 C72 C73 14.4(19) .
C71 C72 C73 C74 5.9(16) .
C71 O2 C74 C73 34(2) .
Mg2 O2 C74 C73 -150.1(16) .
C72 C73 C74 O2 -24.0(17) .
C74A O2A C71A C72A -11.0(13) .
Mg2 O2A C71A C72A 161.8(10) .
O2A C71A C72A C73A 25.2(13) .
C71A C72A C73A C74A -29.7(16) .
C71A O2A C74A C73A -7.3(15) .
Mg2 O2A C74A C73A 179.6(11) .
C72A C73A C74A O2A 23.2(17) .
C75 C76 O77 C77 -169.8(6) .
C76 O77 C77 C78 175.5(6) .
C79 C80 C81 C81 169.6(6) 7
C91 C92 O92 C92 -179.3(10) 2_655
