#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:58:03 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/63/7226345.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_7226345
loop_
_publ_author_name
'Capon, Patrick K.'
'Burgun, Alexandre'
'Coghlan, Campbell J.'
'Crees, Rachel S.'
'Doonan, Christian J.'
'Sumby, Christopher J.'
_publ_section_title
;
 Hydrogen adsorption in azolium and metalated N-heterocyclic carbene
 containing MOFs
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7003
_journal_paper_doi               10.1039/C6CE01549B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C74 H66 Mg3 N12 O28'
_chemical_formula_weight         1644.31
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-08-15 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                117.59(3)
_cell_angle_beta                 93.18(3)
_cell_angle_gamma                98.27(3)
_cell_formula_units_Z            1
_cell_length_a                   10.393(2)
_cell_length_b                   14.018(3)
_cell_length_c                   14.240(3)
_cell_measurement_reflns_used    7830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.838
_cell_measurement_theta_min      3.258
_cell_volume                     1801.9(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30454
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_min         1.630
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0532
_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+1.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6503
_reflns_number_total             7830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01549b2.cif
_cod_data_source_block           4Mg
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226345--7226349.cif.
;
_cod_original_cell_volume        1801.9(8)
_cod_database_code               7226345
_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   0.986
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014/6
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 0.5000 0.5000 0.0000 0.01341(19) Uani 1 2 d S . P
Mg2 Mg 0.46904(7) 0.54453(5) 0.26553(5) 0.01364(15) Uani 1 1 d . . .
O3 O 0.44676(15) 0.29065(11) 0.62403(10) 0.0171(3) Uani 1 1 d . . .
O8 O 0.64189(15) 0.49395(12) 0.22424(10) 0.0173(3) Uani 1 1 d . . .
O10 O 0.78535(15) 0.36916(12) 0.81514(10) 0.0173(3) Uani 1 1 d . . .
O9 O 0.71591(14) 0.42139(12) 0.69684(10) 0.0164(3) Uani 1 1 d . . .
O2 O 0.37966(15) 0.37992(11) 0.16563(10) 0.0165(3) Uani 1 1 d . . .
O7 O 0.67585(15) 0.50407(13) 0.07445(11) 0.0203(3) Uani 1 1 d . . .
O1 O 0.42537(16) 0.35989(12) 0.00612(11) 0.0213(3) Uani 1 1 d . . .
O4 O 0.42082(17) 0.21248(12) 0.72982(11) 0.0247(4) Uani 1 1 d . . .
O13 O 0.48353(16) 0.51379(13) 0.39382(11) 0.0199(3) Uani 1 1 d D . .
O16 O 0.32561(18) 0.61398(13) 0.56387(13) 0.0290(4) Uani 1 1 d . . .
N10 N 0.39620(18) 0.70761(13) 0.62532(12) 0.0147(3) Uani 1 1 d . . .
N1 N 0.30534(18) -0.01334(14) 0.10770(12) 0.0177(4) Uani 1 1 d . . .
O18 O 0.51718(18) 0.71491(15) 0.64104(13) 0.0314(4) Uani 1 1 d . . .
N6 N 1.06955(17) 0.34892(14) 0.44950(12) 0.0157(3) Uani 1 1 d . . .
N2 N 0.30549(18) -0.04032(14) 0.24595(12) 0.0174(4) Uani 1 1 d . . .
N5 N 1.04109(17) 0.35622(14) 0.30142(12) 0.0150(3) Uani 1 1 d . . .
O17 O 0.3413(2) 0.78720(17) 0.66512(18) 0.0540(6) Uani 1 1 d . . .
C28 C 0.9781(2) 0.34277(17) 0.37534(15) 0.0167(4) Uani 1 1 d . . .
H28 H 0.8858 0.3310 0.3753 0.020 Uiso 1 1 calc R U .
N8 N 0.9680(2) -0.01168(17) 0.21218(17) 0.0322(5) Uani 1 1 d . . .
C27 C 0.8938(2) 0.40937(16) 0.05282(14) 0.0165(4) Uani 1 1 d . . .
H27 H 0.8642 0.4257 -0.0015 0.020 Uiso 1 1 calc R U .
C1 C 0.3957(2) 0.32396(16) 0.06912(14) 0.0149(4) Uani 1 1 d . . .
C23 C 0.8666(2) 0.40446(16) 0.21838(14) 0.0154(4) Uani 1 1 d . . .
H23 H 0.8184 0.4159 0.2763 0.019 Uiso 1 1 calc R U .
C25 C 1.0535(2) 0.34465(17) 0.12699(15) 0.0180(4) Uani 1 1 d . . .
H25 H 1.1311 0.3152 0.1231 0.022 Uiso 1 1 calc R U .
C32 C 0.9325(2) 0.36387(16) 0.58838(14) 0.0151(4) Uani 1 1 d . . .
H32 H 0.8683 0.3867 0.5573 0.018 Uiso 1 1 calc R U .
C30 C 1.1744(2) 0.36963(16) 0.32813(15) 0.0170(4) Uani 1 1 d . . .
H30 H 1.2410 0.3802 0.2889 0.020 Uiso 1 1 calc R U .
C37 C 0.7961(2) 0.38558(15) 0.73564(14) 0.0144(4) Uani 1 1 d . . .
C33 C 0.9156(2) 0.35599(15) 0.68125(14) 0.0148(4) Uani 1 1 d . . .
C21 C 0.7030(2) 0.47877(16) 0.14592(14) 0.0160(4) Uani 1 1 d . . .
C17 C 0.4167(2) 0.20952(16) 0.64010(15) 0.0167(4) Uani 1 1 d . . .
C4 C 0.3305(2) 0.03847(16) 0.04211(15) 0.0177(4) Uani 1 1 d . . .
C24 C 0.9823(2) 0.36536(16) 0.21243(14) 0.0150(4) Uani 1 1 d . . .
C29 C 1.1927(2) 0.36495(17) 0.42045(15) 0.0174(4) Uani 1 1 d . . .
H29 H 1.2745 0.3714 0.4583 0.021 Uiso 1 1 calc R U .
C34 C 1.0106(2) 0.32197(16) 0.72555(15) 0.0168(4) Uani 1 1 d . . .
H34 H 0.9989 0.3174 0.7891 0.020 Uiso 1 1 calc R U .
C36 C 1.1398(2) 0.30207(17) 0.58534(15) 0.0178(4) Uani 1 1 d . . .
H36 H 1.2155 0.2831 0.5518 0.021 Uiso 1 1 calc R U .
C22 C 0.8217(2) 0.42689(16) 0.13758(14) 0.0151(4) Uani 1 1 d . . .
C8 C 0.3404(2) 0.03447(16) 0.21379(15) 0.0178(4) Uani 1 1 d . . .
H8 H 0.3827 0.1086 0.2585 0.021 Uiso 1 1 calc R U .
C31 C 1.0459(2) 0.33738(16) 0.54262(14) 0.0154(4) Uani 1 1 d . . .
C13 C 0.3705(2) 0.09759(16) 0.54416(15) 0.0164(4) Uani 1 1 d . . .
C3 C 0.3460(2) 0.15164(16) 0.08708(15) 0.0169(4) Uani 1 1 d . . .
H3 H 0.3363 0.1949 0.1600 0.020 Uiso 1 1 calc R U .
C10 C 0.2475(2) -0.12140(17) 0.07159(16) 0.0226(5) Uani 1 1 d . . .
H10 H 0.2134 -0.1739 -0.0004 0.027 Uiso 1 1 calc R U .
C26 C 1.0084(2) 0.36816(17) 0.04783(15) 0.0176(4) Uani 1 1 d . . .
H26 H 1.0564 0.3559 -0.0103 0.021 Uiso 1 1 calc R U .
C35 C 1.1218(2) 0.29475(17) 0.67784(15) 0.0193(4) Uani 1 1 d . . .
H35 H 1.1857 0.2711 0.7083 0.023 Uiso 1 1 calc R U .
C7 C 0.3892(2) 0.13601(17) -0.08413(15) 0.0195(4) Uani 1 1 d . . .
H7 H 0.4112 0.1697 -0.1271 0.023 Uiso 1 1 calc R U .
C9 C 0.2481(2) -0.13913(17) 0.15743(15) 0.0218(4) Uani 1 1 d . . .
H9 H 0.2155 -0.2062 0.1571 0.026 Uiso 1 1 calc R U .
C12 C 0.3591(2) 0.08426(16) 0.44043(15) 0.0172(4) Uani 1 1 d . . .
H12 H 0.3772 0.1458 0.4284 0.021 Uiso 1 1 calc R U .
O20 O 1.0261(3) 0.1041(2) 0.1442(2) 0.0646(7) Uani 1 1 d . . .
C11 C 0.3204(2) -0.02136(16) 0.35515(14) 0.0168(4) Uani 1 1 d . . .
C14 C 0.3420(2) 0.00683(17) 0.56088(15) 0.0207(4) Uani 1 1 d . . .
H14 H 0.3477 0.0167 0.6318 0.025 Uiso 1 1 calc R U .
C5 C 0.3419(2) -0.02730(17) -0.06497(15) 0.0204(4) Uani 1 1 d . . .
H5 H 0.3307 -0.1047 -0.0943 0.025 Uiso 1 1 calc R U .
C6 C 0.3701(2) 0.02271(17) -0.12808(15) 0.0213(4) Uani 1 1 d . . .
H6 H 0.3763 -0.0210 -0.2017 0.026 Uiso 1 1 calc R U .
C2 C 0.3760(2) 0.20057(16) 0.02331(14) 0.0160(4) Uani 1 1 d . . .
C15 C 0.3053(3) -0.09772(18) 0.47481(16) 0.0260(5) Uani 1 1 d . . .
H15 H 0.2870 -0.1594 0.4866 0.031 Uiso 1 1 calc R U .
C16 C 0.2953(2) -0.11213(17) 0.37134(16) 0.0231(5) Uani 1 1 d . . .
H16 H 0.2714 -0.1837 0.3120 0.028 Uiso 1 1 calc R U .
C41 C 0.9119(3) -0.1202(2) 0.1929(2) 0.0384(6) Uani 1 1 d . . .
H41C H 0.8319 -0.1180 0.2266 0.058 Uiso 1 1 calc R U .
H41A H 0.9753 -0.1474 0.2234 0.058 Uiso 1 1 calc R U .
H41B H 0.8904 -0.1693 0.1157 0.058 Uiso 1 1 calc R U .
C42 C 0.9819(3) 0.0129(2) 0.1325(2) 0.0394(6) Uani 1 1 d . . .
H42 H 0.9556 -0.0449 0.0614 0.047 Uiso 1 1 calc R U .
C40 C 1.0028(4) 0.0731(3) 0.3228(3) 0.0555(9) Uani 1 1 d . . .
H40B H 1.0695 0.1326 0.3272 0.083 Uiso 1 1 calc R U .
H40A H 1.0379 0.0421 0.3657 0.083 Uiso 1 1 calc R U .
H40C H 0.9246 0.1020 0.3503 0.083 Uiso 1 1 calc R U .
O12 O 0.44712(15) 0.59403(12) 0.14725(10) 0.0146(3) Uani 1 1 d D . .
H12A H 0.503(4) 0.670(3) 0.184(3) 0.065(11) Uiso 1 1 d D . .
H12B H 0.361(4) 0.607(3) 0.147(3) 0.069(12) Uiso 1 1 d D . .
H13B H 0.494(5) 0.446(2) 0.388(4) 0.099(16) Uiso 1 1 d D . .
H13A H 0.432(3) 0.541(3) 0.444(2) 0.045(9) Uiso 1 1 d D . .
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 0.0490 0.0360 '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
O7 Mg1 O7 180.0 . 2_665
O7 Mg1 O1 91.15(7) . 2_665
O7 Mg1 O1 88.85(7) 2_665 2_665
O7 Mg1 O1 88.85(7) . .
O7 Mg1 O1 91.15(7) 2_665 .
O1 Mg1 O1 180.0 2_665 .
O7 Mg1 O12 90.94(7) . 2_665
O7 Mg1 O12 89.06(7) 2_665 2_665
O1 Mg1 O12 90.56(6) 2_665 2_665
O1 Mg1 O12 89.44(6) . 2_665
O7 Mg1 O12 89.06(7) . .
O7 Mg1 O12 90.94(7) 2_665 .
O1 Mg1 O12 89.44(6) 2_665 .
O1 Mg1 O12 90.56(6) . .
O12 Mg1 O12 180.0 2_665 .
O7 Mg1 Mg2 69.78(5) . .
O7 Mg1 Mg2 110.22(5) 2_665 .
O1 Mg1 Mg2 113.41(5) 2_665 .
O1 Mg1 Mg2 66.59(5) . .
O12 Mg1 Mg2 148.75(4) 2_665 .
O12 Mg1 Mg2 31.25(4) . .
O7 Mg1 Mg2 110.22(5) . 2_665
O7 Mg1 Mg2 69.78(5) 2_665 2_665
O1 Mg1 Mg2 66.59(5) 2_665 2_665
O1 Mg1 Mg2 113.41(5) . 2_665
O12 Mg1 Mg2 31.25(4) 2_665 2_665
O12 Mg1 Mg2 148.75(4) . 2_665
Mg2 Mg1 Mg2 180.0 . 2_665
O8 Mg2 O13 90.90(7) . .
O8 Mg2 O9 173.80(7) . 2_666
O13 Mg2 O9 86.71(6) . 2_666
O8 Mg2 O2 85.71(7) . .
O13 Mg2 O2 89.70(7) . .
O9 Mg2 O2 88.56(7) 2_666 .
O8 Mg2 O12 94.22(6) . .
O13 Mg2 O12 172.96(6) . .
O9 Mg2 O12 88.68(6) 2_666 .
O2 Mg2 O12 95.49(6) . .
O8 Mg2 O3 96.39(7) . 2_666
O13 Mg2 O3 86.45(7) . 2_666
O9 Mg2 O3 89.17(7) 2_666 2_666
O2 Mg2 O3 175.64(6) . 2_666
O12 Mg2 O3 88.18(6) . 2_666
O8 Mg2 Mg1 70.71(5) . .
O13 Mg2 Mg1 156.71(5) . .
O9 Mg2 Mg1 110.06(5) 2_666 .
O2 Mg2 Mg1 75.17(5) . .
O12 Mg2 Mg1 30.29(4) . .
O3 Mg2 Mg1 109.12(5) 2_666 .
C17 O3 Mg2 129.42(12) . 2_666
C21 O8 Mg2 133.57(13) . .
C37 O9 Mg2 130.59(12) . 2_666
C1 O2 Mg2 124.90(13) . .
C21 O7 Mg1 131.41(14) . .
C1 O1 Mg1 142.92(13) . .
Mg2 O13 H13B 124(3) . .
Mg2 O13 H13A 119(2) . .
H13B O13 H13A 106(3) . .
O17 N10 O18 123.3(2) . .
O17 N10 O16 118.1(2) . .
O18 N10 O16 118.56(17) . .
C8 N1 C10 108.73(17) . .
C8 N1 C4 125.30(17) . .
C10 N1 C4 125.89(17) . .
C28 N6 C29 108.98(16) . .
C28 N6 C31 126.43(17) . .
C29 N6 C31 124.56(17) . .
C8 N2 C9 108.86(16) . .
C8 N2 C11 126.07(17) . .
C9 N2 C11 125.04(17) . .
C28 N5 C30 109.36(16) . .
C28 N5 C24 126.31(18) . .
C30 N5 C24 124.12(16) . .
N5 C28 N6 107.44(18) . .
N5 C28 H28 126.3 . .
N6 C28 H28 126.3 . .
C42 N8 C41 122.2(2) . .
C42 N8 C40 120.4(3) . .
C41 N8 C40 117.2(2) . .
C26 C27 C22 120.16(18) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
O1 C1 O2 126.51(18) . .
O1 C1 C2 115.78(16) . .
O2 C1 C2 117.70(16) . .
C24 C23 C22 118.81(17) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C26 C25 C24 118.39(19) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C31 C32 C33 118.14(18) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C29 C30 N5 107.24(17) . .
C29 C30 H30 126.4 . .
N5 C30 H30 126.4 . .
O9 C37 O10 126.39(18) . .
O9 C37 C33 117.65(16) . .
O10 C37 C33 115.94(17) . .
C34 C33 C32 120.11(18) . .
C34 C33 C37 119.30(16) . .
C32 C33 C37 120.58(18) . .
O7 C21 O8 126.49(19) . .
O7 C21 C22 116.24(17) . .
O8 C21 C22 117.26(17) . .
O4 C17 O3 125.96(19) . .
O4 C17 C13 115.79(17) . .
O3 C17 C13 118.24(16) . .
C3 C4 C5 121.93(18) . .
C3 C4 N1 119.72(17) . .
C5 C4 N1 118.33(18) . .
C23 C24 C25 122.13(17) . .
C23 C24 N5 120.19(16) . .
C25 C24 N5 117.33(18) . .
C30 C29 N6 106.98(18) . .
C30 C29 H29 126.5 . .
N6 C29 H29 126.5 . .
C35 C34 C33 120.71(17) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C31 C36 C35 119.15(18) . .
C31 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C27 C22 C23 119.82(19) . .
C27 C22 C21 119.49(17) . .
C23 C22 C21 120.48(17) . .
N2 C8 N1 108.16(18) . .
N2 C8 H8 125.9 . .
N1 C8 H8 125.9 . .
C36 C31 C32 122.08(17) . .
C36 C31 N6 118.06(17) . .
C32 C31 N6 119.85(17) . .
C14 C13 C12 120.27(18) . .
C14 C13 C17 118.66(17) . .
C12 C13 C17 121.06(18) . .
C4 C3 C2 118.79(17) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C9 C10 N1 107.54(18) . .
C9 C10 H10 126.2 . .
N1 C10 H10 126.2 . .
C27 C26 C25 120.66(18) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C34 C35 C36 119.81(19) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C6 C7 C2 120.09(18) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C10 C9 N2 106.70(18) . .
C10 C9 H9 126.7 . .
N2 C9 H9 126.7 . .
C11 C12 C13 118.36(18) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C16 C11 C12 121.54(17) . .
C16 C11 N2 117.52(18) . .
C12 C11 N2 120.94(17) . .
C15 C14 C13 120.42(18) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C4 C5 C6 118.59(19) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 120.45(18) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C3 C2 C7 120.12(18) . .
C3 C2 C1 120.75(16) . .
C7 C2 C1 119.13(17) . .
C14 C15 C16 119.82(19) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 119.56(19) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
N8 C41 H41C 109.5 . .
N8 C41 H41A 109.5 . .
H41C C41 H41A 109.5 . .
N8 C41 H41B 109.5 . .
H41C C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O20 C42 N8 125.1(3) . .
O20 C42 H42 117.5 . .
N8 C42 H42 117.5 . .
N8 C40 H40B 109.5 . .
N8 C40 H40A 109.5 . .
H40B C40 H40A 109.5 . .
N8 C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
Mg1 O12 Mg2 118.46(7) . .
Mg1 O12 H12A 111(2) . .
Mg2 O12 H12A 101(2) . .
Mg1 O12 H12B 116(2) . .
Mg2 O12 H12B 104(2) . .
H12A O12 H12B 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O7 2.0411(16) .
Mg1 O7 2.0411(16) 2_665
Mg1 O1 2.0480(15) 2_665
Mg1 O1 2.0481(15) .
Mg1 O12 2.0524(15) 2_665
Mg1 O12 2.0524(15) .
Mg1 Mg2 3.5772(10) .
Mg1 Mg2 3.5773(10) 2_665
Mg2 O8 2.0427(17) .
Mg2 O13 2.0647(15) .
Mg2 O9 2.0861(16) 2_666
Mg2 O2 2.0993(19) .
Mg2 O12 2.1108(15) .
Mg2 O3 2.1159(19) 2_666
O3 C17 1.261(2) .
O3 Mg2 2.1159(19) 2_666
O8 C21 1.261(2) .
O10 C37 1.263(2) .
O9 C37 1.256(2) .
O9 Mg2 2.0860(16) 2_666
O2 C1 1.263(2) .
O7 C21 1.254(2) .
O1 C1 1.248(2) .
O4 C17 1.257(2) .
O13 H13B 0.938(19) .
O13 H13A 0.894(18) .
O16 N10 1.271(2) .
N10 O17 1.235(2) .
N10 O18 1.246(3) .
N1 C8 1.340(2) .
N1 C10 1.379(3) .
N1 C4 1.438(2) .
N6 C28 1.344(3) .
N6 C29 1.387(3) .
N6 C31 1.438(2) .
N2 C8 1.340(3) .
N2 C9 1.387(3) .
N2 C11 1.446(2) .
N5 C28 1.341(2) .
N5 C30 1.378(3) .
N5 C24 1.443(2) .
C28 H28 0.9500 .
N8 C42 1.339(3) .
N8 C41 1.439(3) .
N8 C40 1.450(4) .
C27 C26 1.388(3) .
C27 C22 1.399(3) .
C27 H27 0.9500 .
C1 C2 1.516(3) .
C23 C24 1.382(3) .
C23 C22 1.399(3) .
C23 H23 0.9500 .
C25 C26 1.389(3) .
C25 C24 1.396(3) .
C25 H25 0.9500 .
C32 C31 1.392(3) .
C32 C33 1.395(2) .
C32 H32 0.9500 .
C30 C29 1.351(3) .
C30 H30 0.9500 .
C37 C33 1.508(3) .
C33 C34 1.394(3) .
C21 C22 1.503(3) .
C17 C13 1.511(3) .
C4 C3 1.388(3) .
C4 C5 1.392(3) .
C29 H29 0.9500 .
C34 C35 1.385(3) .
C34 H34 0.9500 .
C36 C31 1.386(3) .
C36 C35 1.388(3) .
C36 H36 0.9500 .
C8 H8 0.9500 .
C13 C14 1.394(3) .
C13 C12 1.396(2) .
C3 C2 1.393(3) .
C3 H3 0.9500 .
C10 C9 1.355(3) .
C10 H10 0.9500 .
C26 H26 0.9500 .
C35 H35 0.9500 .
C7 C6 1.389(3) .
C7 C2 1.398(3) .
C7 H7 0.9500 .
C9 H9 0.9500 .
C12 C11 1.392(3) .
C12 H12 0.9500 .
O20 C42 1.224(3) .
C11 C16 1.387(3) .
C14 C15 1.385(3) .
C14 H14 0.9500 .
C5 C6 1.392(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C15 C16 1.387(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C41 H41C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 H42 0.9500 .
C40 H40B 0.9800 .
C40 H40A 0.9800 .
C40 H40C 0.9800 .
O12 H12A 1.01(4) .
O12 H12B 0.94(4) .
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_1
C30 N5 C28 N6 0.8(2) .
C24 N5 C28 N6 -174.05(17) .
C29 N6 C28 N5 -0.9(2) .
C31 N6 C28 N5 -179.01(17) .
Mg1 O1 C1 O2 16.6(4) .
Mg1 O1 C1 C2 -164.05(17) .
Mg2 O2 C1 O1 -26.7(3) .
Mg2 O2 C1 C2 154.04(14) .
C28 N5 C30 C29 -0.4(2) .
C24 N5 C30 C29 174.61(17) .
Mg2 O9 C37 O10 -5.8(3) 2_666
Mg2 O9 C37 C33 172.44(13) 2_666
C31 C32 C33 C34 -0.2(3) .
C31 C32 C33 C37 178.87(18) .
O9 C37 C33 C34 176.32(18) .
O10 C37 C33 C34 -5.2(3) .
O9 C37 C33 C32 -2.8(3) .
O10 C37 C33 C32 175.64(18) .
Mg1 O7 C21 O8 -37.0(3) .
Mg1 O7 C21 C22 144.05(15) .
Mg2 O8 C21 O7 8.5(3) .
Mg2 O8 C21 C22 -172.55(13) .
Mg2 O3 C17 O4 6.7(3) 2_666
Mg2 O3 C17 C13 -173.73(14) 2_666
C8 N1 C4 C3 -25.6(3) .
C10 N1 C4 C3 157.8(2) .
C8 N1 C4 C5 152.7(2) .
C10 N1 C4 C5 -23.8(3) .
C22 C23 C24 C25 -1.9(3) .
C22 C23 C24 N5 171.15(18) .
C26 C25 C24 C23 2.4(3) .
C26 C25 C24 N5 -170.83(18) .
C28 N5 C24 C23 26.3(3) .
C30 N5 C24 C23 -147.9(2) .
C28 N5 C24 C25 -160.39(19) .
C30 N5 C24 C25 25.5(3) .
N5 C30 C29 N6 -0.2(2) .
C28 N6 C29 C30 0.7(2) .
C31 N6 C29 C30 178.81(18) .
C32 C33 C34 C35 -0.6(3) .
C37 C33 C34 C35 -179.68(19) .
C26 C27 C22 C23 1.1(3) .
C26 C27 C22 C21 175.81(18) .
C24 C23 C22 C27 0.1(3) .
C24 C23 C22 C21 -174.59(18) .
O7 C21 C22 C27 -0.3(3) .
O8 C21 C22 C27 -179.31(19) .
O7 C21 C22 C23 174.46(19) .
O8 C21 C22 C23 -4.6(3) .
C9 N2 C8 N1 0.8(2) .
C11 N2 C8 N1 -177.18(19) .
C10 N1 C8 N2 -0.4(3) .
C4 N1 C8 N2 -177.41(18) .
C35 C36 C31 C32 -1.2(3) .
C35 C36 C31 N6 177.28(19) .
C33 C32 C31 C36 1.2(3) .
C33 C32 C31 N6 -177.35(18) .
C28 N6 C31 C36 154.3(2) .
C29 N6 C31 C36 -23.5(3) .
C28 N6 C31 C32 -27.2(3) .
C29 N6 C31 C32 155.04(19) .
O4 C17 C13 C14 -2.8(3) .
O3 C17 C13 C14 177.5(2) .
O4 C17 C13 C12 178.6(2) .
O3 C17 C13 C12 -1.1(3) .
C5 C4 C3 C2 -1.1(3) .
N1 C4 C3 C2 177.19(19) .
C8 N1 C10 C9 -0.2(3) .
C4 N1 C10 C9 176.8(2) .
C22 C27 C26 C25 -0.5(3) .
C24 C25 C26 C27 -1.1(3) .
C33 C34 C35 C36 0.5(3) .
C31 C36 C35 C34 0.4(3) .
N1 C10 C9 N2 0.7(3) .
C8 N2 C9 C10 -0.9(3) .
C11 N2 C9 C10 177.1(2) .
C14 C13 C12 C11 -0.8(3) .
C17 C13 C12 C11 177.8(2) .
C13 C12 C11 C16 -0.9(3) .
C13 C12 C11 N2 179.36(19) .
C8 N2 C11 C16 -171.3(2) .
C9 N2 C11 C16 11.0(3) .
C8 N2 C11 C12 8.5(3) .
C9 N2 C11 C12 -169.2(2) .
C12 C13 C14 C15 1.7(3) .
C17 C13 C14 C15 -176.9(2) .
C3 C4 C5 C6 0.1(3) .
N1 C4 C5 C6 -178.1(2) .
C2 C7 C6 C5 -2.1(3) .
C4 C5 C6 C7 1.4(3) .
C4 C3 C2 C7 0.4(3) .
C4 C3 C2 C1 -179.18(19) .
C6 C7 C2 C3 1.1(3) .
C6 C7 C2 C1 -179.3(2) .
O1 C1 C2 C3 178.34(19) .
O2 C1 C2 C3 -2.3(3) .
O1 C1 C2 C7 -1.3(3) .
O2 C1 C2 C7 178.10(19) .
C13 C14 C15 C16 -0.8(4) .
C12 C11 C16 C15 1.8(4) .
N2 C11 C16 C15 -178.5(2) .
C14 C15 C16 C11 -0.9(4) .
C41 N8 C42 O20 178.2(3) .
C40 N8 C42 O20 1.7(5) .
