#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:24:07 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127600.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_4127600
loop_
_publ_author_name
'Yuvaraj, K.'
'Douair, Iskander'
'Paparo, Albert'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Reductive Trimerization of CO to the Deltate Dianion Using Activated
 Magnesium(I) Compounds.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8764
_journal_page_last               8768
_journal_paper_doi               10.1021/jacs.9b04085
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C75 H105 Mg2 N6'
_chemical_formula_weight         1139.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.610(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1436(3)
_cell_length_b                   38.6728(6)
_cell_length_c                   13.88520(10)
_cell_measurement_reflns_used    22038
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.2440
_cell_measurement_theta_min      3.5920
_cell_volume                     6913.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            68230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_min         6.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12579
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1038
_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)+(0.1376P)²+14.0907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.2771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10818
_reflns_number_total             12579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04085_si_005.cif
_cod_data_source_block           Cj1353
_cod_database_code               4127600
_shelx_shelxl_version_number     2016/6
_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   0.904
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mg1 Mg 0.44393(8) 0.64661(3) 0.84979(8) 0.0264(3) Uani 1 1 d . .
N1 N 0.3114(2) 0.61701(7) 0.8663(2) 0.0284(6) Uani 1 1 d . .
C1 C 0.1246(3) 0.60202(10) 0.8197(3) 0.0393(9) Uani 1 1 d . .
H1A H 0.101434 0.593774 0.752085 0.059 Uiso 1 1 calc R U
H1B H 0.067535 0.614313 0.840618 0.059 Uiso 1 1 calc R U
H1C H 0.145688 0.582257 0.863331 0.059 Uiso 1 1 calc R U
Mg2 Mg 0.57083(9) 0.63260(3) 0.69550(8) 0.0267(3) Uani 1 1 d . .
N2 N 0.3478(2) 0.69173(7) 0.8363(2) 0.0306(6) Uani 1 1 d . .
C2 C 0.2158(3) 0.62627(9) 0.8244(3) 0.0316(7) Uani 1 1 d . .
N3 N 0.6121(2) 0.66257(8) 1.0650(2) 0.0354(7) Uani 1 1 d . .
C3 C 0.1897(3) 0.65894(10) 0.7814(3) 0.0343(8) Uani 1 1 d . .
H3 H 0.122747 0.660521 0.740163 0.041 Uiso 1 1 calc R U
N4 N 0.6143(2) 0.61008(8) 1.0207(2) 0.0328(7) Uani 1 1 d . .
C4 C 0.2485(3) 0.68932(9) 0.7909(3) 0.0333(8) Uani 1 1 d . .
N5 N 0.7347(2) 0.63494(7) 0.70534(19) 0.0250(6) Uani 1 1 d . .
C5 C 0.1901(3) 0.72115(10) 0.7446(3) 0.0413(9) Uani 1 1 d . .
H5A H 0.190611 0.738881 0.795162 0.062 Uiso 1 1 calc R U
H5B H 0.118158 0.714839 0.715885 0.062 Uiso 1 1 calc R U
H5C H 0.223852 0.730224 0.693086 0.062 Uiso 1 1 calc R U
N6 N 0.5545(2) 0.63031(7) 0.5412(2) 0.0300(6) Uani 1 1 d . .
C6 C 0.3291(3) 0.58473(9) 0.9159(3) 0.0320(8) Uani 1 1 d . .
C7 C 0.3371(3) 0.55366(10) 0.8659(3) 0.0446(10) Uani 1 1 d . .
C8 C 0.3622(3) 0.52341(11) 0.9213(5) 0.0595(14) Uani 1 1 d . .
H8 H 0.367831 0.502202 0.888192 0.071 Uiso 1 1 calc R U
C9 C 0.3789(4) 0.52370(12) 1.0228(4) 0.0585(13) Uani 1 1 d . .
H9 H 0.396200 0.502981 1.059134 0.070 Uiso 1 1 calc R U
C10 C 0.3700(3) 0.55420(12) 1.0700(4) 0.0497(11) Uani 1 1 d . .
H10 H 0.380853 0.554217 1.139784 0.060 Uiso 1 1 calc R U
C11 C 0.3460(3) 0.58499(10) 1.0204(3) 0.0385(9) Uani 1 1 d . .
C12 C 0.3191(4) 0.55200(12) 0.7540(4) 0.0560(12) Uani 1 1 d . .
H12 H 0.299574 0.575749 0.728375 0.067 Uiso 1 1 calc R U
C13 C 0.4174(4) 0.54149(13) 0.7179(4) 0.0657(14) Uani 1 1 d . .
H13A H 0.473461 0.557759 0.743505 0.099 Uiso 1 1 calc R U
H13B H 0.403397 0.541858 0.645885 0.099 Uiso 1 1 calc R U
H13C H 0.438105 0.518119 0.741245 0.099 Uiso 1 1 calc R U
C14 C 0.2287(5) 0.52763(15) 0.7109(5) 0.083(2) Uani 1 1 d . .
H14A H 0.245413 0.504081 0.735006 0.124 Uiso 1 1 calc R U
H14B H 0.217855 0.527868 0.638973 0.124 Uiso 1 1 calc R U
H14C H 0.165315 0.535454 0.731257 0.124 Uiso 1 1 calc R U
C15 C 0.3330(3) 0.61848(11) 1.0741(3) 0.0406(9) Uani 1 1 d . .
H15 H 0.346159 0.638028 1.031030 0.049 Uiso 1 1 calc R U
C16 C 0.4099(4) 0.62208(14) 1.1724(3) 0.0528(11) Uani 1 1 d . .
H16A H 0.397797 0.603542 1.216879 0.079 Uiso 1 1 calc R U
H16B H 0.400016 0.644544 1.201868 0.079 Uiso 1 1 calc R U
H16C H 0.481055 0.620458 1.161296 0.079 Uiso 1 1 calc R U
C17 C 0.2218(4) 0.62221(17) 1.0900(4) 0.0675(15) Uani 1 1 d . .
H17A H 0.173201 0.620608 1.026567 0.101 Uiso 1 1 calc R U
H17B H 0.213793 0.644697 1.120121 0.101 Uiso 1 1 calc R U
H17C H 0.207061 0.603710 1.133431 0.101 Uiso 1 1 calc R U
C18 C 0.3891(3) 0.72533(9) 0.8628(3) 0.0318(7) Uani 1 1 d . .
C19 C 0.3733(4) 0.74082(10) 0.9518(3) 0.0486(11) Uani 1 1 d . .
C20 C 0.4212(4) 0.77157(11) 0.9811(3) 0.0553(12) Uani 1 1 d . .
H20 H 0.408364 0.782480 1.038766 0.066 Uiso 1 1 calc R U
C21 C 0.4870(4) 0.78698(12) 0.9294(4) 0.0592(13) Uani 1 1 d . .
H21 H 0.522540 0.807594 0.953338 0.071 Uiso 1 1 calc R U
C22 C 0.5018(4) 0.77238(11) 0.8413(4) 0.0494(10) Uani 1 1 d . .
H22 H 0.546028 0.783538 0.804598 0.059 Uiso 1 1 calc R U
C23 C 0.4528(3) 0.74182(9) 0.8068(3) 0.0326(8) Uani 1 1 d . .
C24 C 0.3050(6) 0.72397(12) 1.0147(4) 0.088(2) Uani 1 1 d D .
H24 H 0.302324 0.698600 1.000474 0.105 Uiso 1 1 calc R U
C25 C 0.3407(7) 0.7286(3) 1.1232(6) 0.138(4) Uani 1 1 d D U
H25A H 0.415545 0.733164 1.138136 0.206 Uiso 1 1 calc R U
H25B H 0.326181 0.707471 1.157127 0.206 Uiso 1 1 calc R U
H25C H 0.303762 0.748085 1.145366 0.206 Uiso 1 1 calc R U
C26 C 0.1960(6) 0.7375(3) 0.9920(5) 0.119(3) Uani 1 1 d D U
H26A H 0.164455 0.732329 0.923422 0.178 Uiso 1 1 calc R U
H26B H 0.196880 0.762594 1.002223 0.178 Uiso 1 1 calc R U
H26C H 0.155496 0.726482 1.035510 0.178 Uiso 1 1 calc R U
C27 C 0.4646(3) 0.72808(9) 0.7064(3) 0.0354(8) Uani 1 1 d . .
H27 H 0.429692 0.705010 0.696905 0.042 Uiso 1 1 calc R U
C28 C 0.4099(4) 0.75189(12) 0.6233(3) 0.0477(10) Uani 1 1 d . .
H28A H 0.336189 0.753816 0.626105 0.072 Uiso 1 1 calc R U
H28B H 0.416582 0.742169 0.559721 0.072 Uiso 1 1 calc R U
H28C H 0.441983 0.774857 0.631197 0.072 Uiso 1 1 calc R U
C29 C 0.5764(3) 0.72303(12) 0.6976(3) 0.0462(10) Uani 1 1 d . .
H29A H 0.613756 0.745028 0.710092 0.069 Uiso 1 1 calc R U
H29B H 0.578846 0.714960 0.631174 0.069 Uiso 1 1 calc R U
H29C H 0.609215 0.705812 0.745778 0.069 Uiso 1 1 calc R U
C30 C 0.5630(3) 0.64022(10) 0.9952(3) 0.0334(8) Uani 1 1 d . .
C31 C 0.5946(3) 0.57787(10) 0.9671(3) 0.0375(8) Uani 1 1 d . .
H31A H 0.555306 0.562303 1.001772 0.056 Uiso 1 1 calc R U
H31B H 0.660782 0.567037 0.962326 0.056 Uiso 1 1 calc R U
H31C H 0.554298 0.582457 0.900923 0.056 Uiso 1 1 calc R U
C32 C 0.7579(3) 0.58370(12) 1.1478(3) 0.0471(10) Uani 1 1 d . .
H33A H 0.713206 0.564986 1.162645 0.071 Uiso 1 1 calc R U
H33B H 0.804610 0.591107 1.208480 0.071 Uiso 1 1 calc R U
H33C H 0.799028 0.575438 1.100869 0.071 Uiso 1 1 calc R U
C33 C 0.6931(3) 0.61316(11) 1.1048(3) 0.0368(8) Uani 1 1 d . .
C34 C 0.6915(3) 0.64658(11) 1.1316(3) 0.0401(9) Uani 1 1 d . .
C35 C 0.7613(4) 0.66637(14) 1.2118(3) 0.0567(12) Uani 1 1 d . .
H35A H 0.815127 0.678216 1.184664 0.085 Uiso 1 1 calc R U
H35B H 0.793964 0.650337 1.263515 0.085 Uiso 1 1 calc R U
H35C H 0.720234 0.683463 1.239582 0.085 Uiso 1 1 calc R U
C36 C 0.5866(4) 0.69863(11) 1.0703(3) 0.0464(10) Uani 1 1 d . .
H36A H 0.533565 0.704924 1.012692 0.070 Uiso 1 1 calc R U
H36B H 0.649078 0.712615 1.071480 0.070 Uiso 1 1 calc R U
H36C H 0.559993 0.702909 1.130206 0.070 Uiso 1 1 calc R U
C37 C 0.5871(4) 0.65653(14) 0.3880(3) 0.0522(11) Uani 1 1 d . .
H37A H 0.511748 0.653847 0.367005 0.078 Uiso 1 1 calc R U
H37B H 0.622344 0.641070 0.349325 0.078 Uiso 1 1 calc R U
H37C H 0.606443 0.680526 0.377766 0.078 Uiso 1 1 calc R U
C38 C 0.6191(3) 0.64751(9) 0.4957(2) 0.0335(8) Uani 1 1 d . .
C39 C 0.7198(3) 0.65743(9) 0.5408(2) 0.0318(7) Uani 1 1 d . .
H39 H 0.753763 0.672694 0.503961 0.038 Uiso 1 1 calc R U
C40 C 0.7775(3) 0.64775(8) 0.6339(2) 0.0269(7) Uani 1 1 d . .
C41 C 0.8937(3) 0.65167(9) 0.6488(3) 0.0324(7) Uani 1 1 d . .
H41A H 0.915416 0.672613 0.687128 0.049 Uiso 1 1 calc R U
H41B H 0.913784 0.653454 0.584671 0.049 Uiso 1 1 calc R U
H41C H 0.927529 0.631473 0.684105 0.049 Uiso 1 1 calc R U
C42 C 0.4712(3) 0.61083(10) 0.4816(2) 0.0333(8) Uani 1 1 d . .
C43 C 0.3679(3) 0.62264(13) 0.4662(3) 0.0476(10) Uani 1 1 d . .
C44 C 0.2894(3) 0.60059(15) 0.4179(4) 0.0604(13) Uani 1 1 d . .
H44 H 0.219194 0.608013 0.407781 0.072 Uiso 1 1 calc R U
C45 C 0.3114(4) 0.56846(13) 0.3849(3) 0.0561(12) Uani 1 1 d . .
H45 H 0.256774 0.553608 0.354434 0.067 Uiso 1 1 calc R U
C46 C 0.4127(3) 0.55805(11) 0.3961(3) 0.0428(9) Uani 1 1 d . .
H46 H 0.427621 0.536327 0.370198 0.051 Uiso 1 1 calc R U
C47 C 0.4947(3) 0.57853(10) 0.4447(3) 0.0342(8) Uani 1 1 d . .
C48 C 0.3405(4) 0.65925(14) 0.4934(4) 0.0619(14) Uani 1 1 d . .
H48 H 0.403936 0.669854 0.534739 0.074 Uiso 1 1 calc R U
C49 C 0.3074(6) 0.68141(16) 0.4029(5) 0.0849(19) Uani 1 1 d . .
H49A H 0.362559 0.681569 0.364692 0.127 Uiso 1 1 calc R U
H49B H 0.294601 0.705081 0.422632 0.127 Uiso 1 1 calc R U
H49C H 0.243695 0.671951 0.362522 0.127 Uiso 1 1 calc R U
C50 C 0.2557(5) 0.6587(2) 0.5531(5) 0.091(2) Uani 1 1 d . .
H50A H 0.194744 0.646610 0.516112 0.137 Uiso 1 1 calc R U
H50B H 0.236663 0.682499 0.566305 0.137 Uiso 1 1 calc R U
H50C H 0.281051 0.646720 0.615496 0.137 Uiso 1 1 calc R U
C51 C 0.6049(3) 0.56532(10) 0.4536(3) 0.0372(8) Uani 1 1 d . .
H51 H 0.653270 0.582245 0.493700 0.045 Uiso 1 1 calc R U
C52 C 0.6196(4) 0.53018(11) 0.5052(3) 0.0459(10) Uani 1 1 d . .
H52A H 0.598333 0.531790 0.568776 0.069 Uiso 1 1 calc R U
H52B H 0.692915 0.523445 0.515715 0.069 Uiso 1 1 calc R U
H52C H 0.577059 0.512802 0.464235 0.069 Uiso 1 1 calc R U
C53 C 0.6332(5) 0.56246(14) 0.3530(4) 0.0640(14) Uani 1 1 d . .
H53A H 0.590277 0.544598 0.314388 0.096 Uiso 1 1 calc R U
H53B H 0.706664 0.556233 0.360798 0.096 Uiso 1 1 calc R U
H53C H 0.620813 0.584708 0.318812 0.096 Uiso 1 1 calc R U
C54 C 0.8017(3) 0.62442(9) 0.7958(2) 0.0269(7) Uani 1 1 d . .
C55 C 0.8194(3) 0.58908(9) 0.8139(2) 0.0296(7) Uani 1 1 d . .
C56 C 0.8796(3) 0.57895(10) 0.9050(3) 0.0338(8) Uani 1 1 d . .
H56 H 0.892017 0.555080 0.918676 0.041 Uiso 1 1 calc R U
C57 C 0.9208(3) 0.60320(11) 0.9746(3) 0.0377(8) Uani 1 1 d . .
H57 H 0.961232 0.595887 1.035856 0.045 Uiso 1 1 calc R U
C58 C 0.9041(3) 0.63776(10) 0.9565(3) 0.0351(8) Uani 1 1 d . .
H58 H 0.933516 0.654147 1.005134 0.042 Uiso 1 1 calc R U
C59 C 0.8441(3) 0.64938(9) 0.8668(2) 0.0295(7) Uani 1 1 d . .
C60 C 0.7809(3) 0.56147(9) 0.7378(3) 0.0330(8) Uani 1 1 d . .
H60 H 0.732151 0.572558 0.681751 0.040 Uiso 1 1 calc R U
C61 C 0.7232(3) 0.53195(10) 0.7771(3) 0.0429(9) Uani 1 1 d . .
H61A H 0.766794 0.522500 0.836946 0.064 Uiso 1 1 calc R U
H61B H 0.707647 0.513716 0.727304 0.064 Uiso 1 1 calc R U
H61C H 0.658253 0.540727 0.792235 0.064 Uiso 1 1 calc R U
C62 C 0.8731(4) 0.54683(13) 0.6989(4) 0.0537(11) Uani 1 1 d . .
H62A H 0.906927 0.565492 0.669354 0.081 Uiso 1 1 calc R U
H62B H 0.848424 0.529124 0.649196 0.081 Uiso 1 1 calc R U
H62C H 0.923018 0.536497 0.753285 0.081 Uiso 1 1 calc R U
C63 C 0.8271(3) 0.68781(9) 0.8515(2) 0.0310(7) Uani 1 1 d . .
H63 H 0.791400 0.691578 0.781618 0.037 Uiso 1 1 calc R U
C64 C 0.9284(3) 0.70858(11) 0.8697(3) 0.0402(9) Uani 1 1 d . .
H64A H 0.961588 0.707198 0.939406 0.060 Uiso 1 1 calc R U
H64B H 0.913209 0.732798 0.851528 0.060 Uiso 1 1 calc R U
H64C H 0.975262 0.699034 0.829735 0.060 Uiso 1 1 calc R U
C65 C 0.7553(3) 0.70126(10) 0.9178(3) 0.0375(8) Uani 1 1 d . .
H65A H 0.688685 0.689038 0.902160 0.056 Uiso 1 1 calc R U
H65B H 0.743609 0.726099 0.906692 0.056 Uiso 1 1 calc R U
H65C H 0.787721 0.697232 0.986832 0.056 Uiso 1 1 calc R U
C66 C -0.0005(5) 0.6042(3) 0.3297(5) 0.097(2) Uani 1 1 d . .
C67 C -0.0601(5) 0.6115(2) 0.4026(5) 0.0863(19) Uani 1 1 d . .
H67 H -0.078371 0.634606 0.414819 0.104 Uiso 1 1 calc R U
C68 C -0.0904(6) 0.5847(2) 0.4544(6) 0.093(2) Uani 1 1 d . .
H68 H -0.131607 0.590135 0.501249 0.112 Uiso 1 1 calc R U
C69 C -0.0655(8) 0.5495(3) 0.4441(7) 0.116(3) Uani 1 1 d . .
H69 H -0.087717 0.531795 0.482506 0.139 Uiso 1 1 calc R U
C70 C -0.0074(8) 0.5427(3) 0.3753(10) 0.136(3) Uani 1 1 d . .
H70 H 0.011055 0.519392 0.365302 0.163 Uiso 1 1 calc R U
C71 C 0.0261(5) 0.5689(3) 0.3186(6) 0.103(3) Uani 1 1 d . .
H71 H 0.067218 0.562937 0.272076 0.124 Uiso 1 1 calc R U
C72 C 0.0288(7) 0.6322(3) 0.2687(6) 0.131(4) Uani 1 1 d . .
H72A H -0.012741 0.630465 0.201818 0.197 Uiso 1 1 calc R U
H72B H 0.102659 0.630199 0.266624 0.197 Uiso 1 1 calc R U
H72C H 0.015984 0.654619 0.297004 0.197 Uiso 1 1 calc R U
C73 C 1.0530(7) 0.4967(2) 0.9258(6) 0.098(2) Uani 1 1 d . .
H73 H 1.090530 0.494557 0.874316 0.117 Uiso 1 1 calc R U
C74 C 1.0887(5) 0.5167(2) 1.0008(9) 0.104(3) Uani 1 1 d . .
H74 H 1.151874 0.528702 1.001518 0.124 Uiso 1 1 calc R U
C75 C 1.0399(10) 0.52144(19) 1.0795(8) 0.125(4) Uani 1 1 d . .
H75 H 1.067679 0.536051 1.133382 0.150 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Mg1 N2 88.07(12) . .
N1 Mg1 C30 105.87(12) . .
N2 Mg1 C30 116.66(13) . .
N1 Mg1 Mg2 124.02(9) . .
N2 Mg1 Mg2 119.04(9) . .
C30 Mg1 Mg2 103.15(10) . .
C2 N1 C6 120.0(3) . .
C2 N1 Mg1 122.0(2) . .
C6 N1 Mg1 117.7(2) . .
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 . .
N6 Mg2 N5 87.81(11) . .
N6 Mg2 Mg1 140.37(9) . .
N5 Mg2 Mg1 129.98(8) . .
C4 N2 C18 118.1(3) . .
C4 N2 Mg1 119.2(2) . .
C18 N2 Mg1 122.2(2) . .
N1 C2 C3 123.9(3) . .
N1 C2 C1 121.7(3) . .
C3 C2 C1 114.4(3) . .
C30 N3 C34 112.1(3) . .
C30 N3 C36 124.8(3) . .
C34 N3 C36 123.2(3) . .
C4 C3 C2 129.1(3) . .
C4 C3 H3 115.5 . .
C2 C3 H3 115.5 . .
C30 N4 C33 112.9(3) . .
C30 N4 C31 125.2(3) . .
C33 N4 C31 121.8(3) . .
N2 C4 C3 125.0(3) . .
N2 C4 C5 120.3(3) . .
C3 C4 C5 114.7(3) . .
C40 N5 C54 118.7(3) . .
C40 N5 Mg2 122.7(2) . .
C54 N5 Mg2 118.4(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C38 N6 C42 118.0(3) . .
C38 N6 Mg2 121.0(2) . .
C42 N6 Mg2 120.9(2) . .
C7 C6 N1 122.3(4) . .
C7 C6 C11 119.9(3) . .
N1 C6 C11 117.6(3) . .
C6 C7 C8 118.5(4) . .
C6 C7 C12 121.9(4) . .
C8 C7 C12 119.6(4) . .
C9 C8 C7 121.6(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C10 C9 C8 119.1(4) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 122.5(5) . .
C9 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C10 C11 C6 118.4(4) . .
C10 C11 C15 121.8(4) . .
C6 C11 C15 119.7(3) . .
C7 C12 C13 112.1(4) . .
C7 C12 C14 111.8(5) . .
C13 C12 C14 110.2(4) . .
C7 C12 H12 107.5 . .
C13 C12 H12 107.5 . .
C14 C12 H12 107.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 C17 110.9(4) . .
C11 C15 C16 113.2(3) . .
C17 C15 C16 109.9(4) . .
C11 C15 H15 107.5 . .
C17 C15 H15 107.5 . .
C16 C15 H15 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 119.7(3) . .
C23 C18 N2 120.6(3) . .
C19 C18 N2 119.4(3) . .
C20 C19 C18 119.0(4) . .
C20 C19 C24 119.4(4) . .
C18 C19 C24 121.6(4) . .
C21 C20 C19 121.6(4) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 119.9(4) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.7(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C18 119.0(4) . .
C22 C23 C27 119.1(3) . .
C18 C23 C27 121.8(3) . .
C25 C24 C26 105.3(5) . .
C25 C24 C19 115.2(6) . .
C26 C24 C19 112.3(5) . .
C25 C24 H24 107.9 . .
C26 C24 H24 107.9 . .
C19 C24 H24 107.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C23 113.4(3) . .
C29 C27 C28 109.4(3) . .
C23 C27 C28 111.0(3) . .
C29 C27 H27 107.6 . .
C23 C27 H27 107.6 . .
C28 C27 H27 107.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N4 C30 N3 102.7(3) . .
N4 C30 Mg1 122.3(2) . .
N3 C30 Mg1 134.2(3) . .
N4 C31 H31A 109.5 . .
N4 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N4 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 H33A 109.5 . .
C33 C32 H33B 109.5 . .
H33A C32 H33B 109.5 . .
C33 C32 H33C 109.5 . .
H33A C32 H33C 109.5 . .
H33B C32 H33C 109.5 . .
C34 C33 N4 105.2(3) . .
C34 C33 C32 132.0(4) . .
N4 C33 C32 122.8(4) . .
C33 C34 N3 107.1(3) . .
C33 C34 C35 130.8(4) . .
N3 C34 C35 122.0(4) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C36 H36A 109.5 . .
N3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N6 C38 C39 124.0(3) . .
N6 C38 C37 120.5(3) . .
C39 C38 C37 115.5(3) . .
C38 C39 C40 128.6(3) . .
C38 C39 H39 115.7 . .
C40 C39 H39 115.7 . .
N5 C40 C39 123.5(3) . .
N5 C40 C41 120.3(3) . .
C39 C40 C41 116.2(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C47 C42 C43 120.5(3) . .
C47 C42 N6 118.3(3) . .
C43 C42 N6 121.0(3) . .
C44 C43 C42 118.0(4) . .
C44 C43 C48 119.7(4) . .
C42 C43 C48 122.1(4) . .
C45 C44 C43 121.7(4) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C46 C45 C44 119.5(4) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
C45 C46 C47 121.8(4) . .
C45 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
C46 C47 C42 118.3(4) . .
C46 C47 C51 118.6(3) . .
C42 C47 C51 123.0(3) . .
C49 C48 C50 110.0(5) . .
C49 C48 C43 111.2(4) . .
C50 C48 C43 111.0(5) . .
C49 C48 H48 108.1 . .
C50 C48 H48 108.1 . .
C43 C48 H48 108.1 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C47 C51 C53 110.8(3) . .
C47 C51 C52 111.4(3) . .
C53 C51 C52 109.6(3) . .
C47 C51 H51 108.3 . .
C53 C51 H51 108.3 . .
C52 C51 H51 108.3 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C59 120.9(3) . .
C55 C54 N5 118.9(3) . .
C59 C54 N5 120.1(3) . .
C54 C55 C56 118.4(3) . .
C54 C55 C60 122.9(3) . .
C56 C55 C60 118.6(3) . .
C57 C56 C55 120.8(3) . .
C57 C56 H56 119.6 . .
C55 C56 H56 119.6 . .
C58 C57 C56 120.6(3) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C57 C58 C59 121.0(3) . .
C57 C58 H58 119.5 . .
C59 C58 H58 119.5 . .
C58 C59 C54 118.2(3) . .
C58 C59 C63 118.6(3) . .
C54 C59 C63 123.2(3) . .
C55 C60 C61 113.4(3) . .
C55 C60 C62 109.2(3) . .
C61 C60 C62 109.5(3) . .
C55 C60 H60 108.2 . .
C61 C60 H60 108.2 . .
C62 C60 H60 108.2 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C59 C63 C64 113.2(3) . .
C59 C63 C65 109.9(3) . .
C64 C63 C65 110.0(3) . .
C59 C63 H63 107.9 . .
C64 C63 H63 107.9 . .
C65 C63 H63 107.9 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C71 C66 C67 116.6(8) . .
C71 C66 C72 122.9(8) . .
C67 C66 C72 120.4(9) . .
C68 C67 C66 118.9(8) . .
C68 C67 H67 120.6 . .
C66 C67 H67 120.6 . .
C67 C68 C69 125.3(8) . .
C67 C68 H68 117.3 . .
C69 C68 H68 117.3 . .
C70 C69 C68 115.6(10) . .
C70 C69 H69 122.2 . .
C68 C69 H69 122.2 . .
C69 C70 C71 122.3(10) . .
C69 C70 H70 118.8 . .
C71 C70 H70 118.8 . .
C70 C71 C66 121.2(8) . .
C70 C71 H71 119.4 . .
C66 C71 H71 119.4 . .
C66 C72 H72A 109.5 . .
C66 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C66 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 C75 120.6(9) . 3_767
C74 C73 H73 119.7 . .
C75 C73 H73 119.7 3_767 .
C73 C74 C75 124.0(8) . .
C73 C74 H74 118.0 . .
C75 C74 H74 118.0 . .
C74 C75 C73 115.5(8) . 3_767
C74 C75 H75 122.3 . .
C73 C75 H75 122.3 3_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.135(3) .
Mg1 N2 2.140(3) .
Mg1 C30 2.305(4) .
Mg1 Mg2 3.0171(15) .
N1 C2 1.323(5) .
N1 C6 1.422(4) .
C1 C2 1.514(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
Mg2 N6 2.111(3) .
Mg2 N5 2.133(3) .
N2 C4 1.334(5) .
N2 C18 1.427(5) .
C2 C3 1.410(5) .
N3 C30 1.360(5) .
N3 C34 1.392(5) .
N3 C36 1.439(5) .
C3 C4 1.398(5) .
C3 H3 0.9500 .
N4 C30 1.358(5) .
N4 C33 1.401(5) .
N4 C31 1.447(5) .
C4 C5 1.523(5) .
N5 C40 1.330(4) .
N5 C54 1.440(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
N6 C38 1.334(5) .
N6 C42 1.445(4) .
C6 C7 1.402(6) .
C6 C11 1.423(6) .
C7 C8 1.402(6) .
C7 C12 1.525(7) .
C8 C9 1.382(8) .
C8 H8 0.9500 .
C9 C10 1.366(7) .
C9 H9 0.9500 .
C10 C11 1.381(6) .
C10 H10 0.9500 .
C11 C15 1.521(6) .
C12 C13 1.531(7) .
C12 C14 1.540(7) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.528(6) .
C15 C16 1.533(6) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.405(5) .
C18 C19 1.425(5) .
C19 C20 1.369(7) .
C19 C24 1.521(7) .
C20 C21 1.367(7) .
C20 H20 0.9500 .
C21 C22 1.396(7) .
C21 H21 0.9500 .
C22 C23 1.384(6) .
C22 H22 0.9500 .
C23 C27 1.529(5) .
C24 C25 1.495(10) .
C24 C26 1.497(10) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.512(5) .
C27 C28 1.537(5) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.476(6) .
C32 H33A 0.9800 .
C32 H33B 0.9800 .
C32 H33C 0.9800 .
C33 C34 1.346(6) .
C34 C35 1.502(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.511(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.399(5) .
C39 C40 1.411(5) .
C39 H39 0.9500 .
C40 C41 1.508(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C47 1.408(5) .
C42 C43 1.408(5) .
C43 C44 1.400(6) .
C43 C48 1.527(7) .
C44 C45 1.375(7) .
C44 H44 0.9500 .
C45 C46 1.369(6) .
C45 H45 0.9500 .
C46 C47 1.397(5) .
C46 H46 0.9500 .
C47 C51 1.518(5) .
C48 C49 1.512(9) .
C48 C50 1.516(8) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C53 1.520(6) .
C51 C52 1.531(6) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.400(5) .
C54 C59 1.412(5) .
C55 C56 1.406(5) .
C55 C60 1.515(5) .
C56 C57 1.378(6) .
C56 H56 0.9500 .
C57 C58 1.370(6) .
C57 H57 0.9500 .
C58 C59 1.407(5) .
C58 H58 0.9500 .
C59 C63 1.511(5) .
C60 C61 1.530(5) .
C60 C62 1.532(6) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.531(5) .
C63 C65 1.536(5) .
C63 H63 1.0000 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C71 1.425(12) .
C66 C67 1.426(10) .
C66 C72 1.475(12) .
C67 C68 1.367(10) .
C67 H67 0.9500 .
C68 C69 1.413(11) .
C68 H68 0.9500 .
C69 C70 1.362(14) .
C69 H69 0.9500 .
C70 C71 1.408(14) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.305(13) .
C73 C75 1.398(13) 3_767
C73 H73 0.9500 .
C74 C75 1.386(14) .
C74 H74 0.9500 .
C75 H75 0.9500 .
