# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_hasj241

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (DIPP-nacnac-N)2Mg2(H3BNHDIPP)H.(THF)
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H81 B Mg2 N6 O'
_chemical_formula_sum            'C55 H81 B Mg2 N6 O'
_chemical_formula_weight         901.69

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4280(7)
_cell_length_b                   20.4076(10)
_cell_length_c                   21.3571(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5852.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 1.0-27
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;




_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20850
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.54
_reflns_number_total             10889
_reflns_number_gt                9207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+0.6309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(18)
_refine_ls_number_reflns         10889
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.72990(5) 0.57658(4) 0.80886(4) 0.02798(18) Uani 1 1 d . . .
Mg2 Mg 0.53784(5) 0.48788(3) 0.85605(3) 0.02456(16) Uani 1 1 d . . .
B1 B 0.7228(2) 0.62049(14) 0.69222(13) 0.0342(6) Uani 1 1 d . . .
N1 N 0.80887(13) 0.64679(9) 0.85914(9) 0.0277(4) Uani 1 1 d . . .
N2 N 0.81020(13) 0.50079(9) 0.85136(9) 0.0270(4) Uani 1 1 d . . .
N3 N 0.67607(13) 0.43550(9) 0.83273(8) 0.0266(4) Uani 1 1 d . . .
N4 N 0.52604(14) 0.39380(8) 0.82083(9) 0.0287(4) Uani 1 1 d . . .
N5 N 0.38036(13) 0.49155(8) 0.85062(9) 0.0245(4) Uani 1 1 d . . .
N6 N 0.72865(16) 0.54851(10) 0.71463(9) 0.0342(5) Uani 1 1 d . . .
O1 O 0.55317(12) 0.47641(9) 0.94993(8) 0.0388(4) Uani 1 1 d . . .
C1 C 0.9150(2) 0.68560(14) 0.94659(14) 0.0480(7) Uani 1 1 d . . .
H1A H 0.9192 0.7269 0.9234 0.072 Uiso 1 1 calc R . .
H1B H 0.9815 0.6732 0.9614 0.072 Uiso 1 1 calc R . .
H1C H 0.8704 0.6911 0.9825 0.072 Uiso 1 1 calc R . .
C2 C 0.87470(16) 0.63227(12) 0.90397(11) 0.0312(5) Uani 1 1 d . . .
C3 C 0.91093(16) 0.56853(12) 0.91695(11) 0.0330(5) Uani 1 1 d . . .
H3 H 0.9641 0.5672 0.9463 0.043 Uiso 1 1 calc R . .
C4 C 0.88229(16) 0.50790(12) 0.89435(11) 0.0296(5) Uani 1 1 d . . .
C5 C 0.93554(17) 0.44965(13) 0.92253(13) 0.0375(6) Uani 1 1 d . . .
H5A H 0.9886 0.4353 0.8942 0.056 Uiso 1 1 calc R . .
H5B H 0.8880 0.4138 0.9287 0.056 Uiso 1 1 calc R . .
H5C H 0.9644 0.4621 0.9629 0.056 Uiso 1 1 calc R . .
C6 C 0.78207(16) 0.71481(11) 0.85332(11) 0.0305(5) Uani 1 1 d . . .
C7 C 0.83733(18) 0.75589(12) 0.81222(13) 0.0374(6) Uani 1 1 d . . .
C8 C 0.8140(2) 0.82197(13) 0.81124(14) 0.0463(7) Uani 1 1 d . . .
H8 H 0.8518 0.8506 0.7854 0.060 Uiso 1 1 calc R . .
C9 C 0.7368(2) 0.84749(12) 0.84696(13) 0.0465(7) Uani 1 1 d . . .
H9 H 0.7232 0.8932 0.8463 0.060 Uiso 1 1 calc R . .
C10 C 0.6802(2) 0.80617(12) 0.88339(12) 0.0389(6) Uani 1 1 d . . .
H10 H 0.6258 0.8236 0.9065 0.051 Uiso 1 1 calc R . .
C11 C 0.70065(17) 0.73958(11) 0.88707(11) 0.0313(5) Uani 1 1 d . . .
C12 C 0.9177(2) 0.72873(16) 0.77085(15) 0.0495(7) Uani 1 1 d . . .
H12 H 0.8990 0.6824 0.7613 0.064 Uiso 1 1 calc R . .
C13 C 0.9239(3) 0.76493(19) 0.70756(17) 0.0726(10) Uani 1 1 d . . .
H13A H 0.9402 0.8111 0.7148 0.109 Uiso 1 1 calc R . .
H13B H 0.8597 0.7618 0.6860 0.109 Uiso 1 1 calc R . .
H13C H 0.9758 0.7449 0.6816 0.109 Uiso 1 1 calc R . .
C14 C 1.0206(2) 0.72680(19) 0.80127(18) 0.0670(9) Uani 1 1 d . . .
H14A H 1.0195 0.6966 0.8369 0.101 Uiso 1 1 calc R . .
H14B H 1.0385 0.7708 0.8159 0.101 Uiso 1 1 calc R . .
H14C H 1.0698 0.7118 0.7706 0.101 Uiso 1 1 calc R . .
C15 C 0.63307(18) 0.69654(12) 0.92575(12) 0.0368(6) Uani 1 1 d . . .
H15 H 0.6567 0.6503 0.9215 0.048 Uiso 1 1 calc R . .
C16 C 0.6363(2) 0.71465(15) 0.99465(14) 0.0555(8) Uani 1 1 d . . .
H16A H 0.6245 0.7618 0.9993 0.083 Uiso 1 1 calc R . .
H16B H 0.7018 0.7035 1.0119 0.083 Uiso 1 1 calc R . .
H16C H 0.5846 0.6903 1.0172 0.083 Uiso 1 1 calc R . .
C17 C 0.52625(19) 0.69979(14) 0.90162(15) 0.0514(7) Uani 1 1 d . . .
H17A H 0.5251 0.6887 0.8570 0.077 Uiso 1 1 calc R . .
H17B H 0.5001 0.7442 0.9075 0.077 Uiso 1 1 calc R . .
H17C H 0.4849 0.6686 0.9249 0.077 Uiso 1 1 calc R . .
C18 C 0.77581(17) 0.43939(11) 0.83262(11) 0.0305(5) Uani 1 1 d . . .
C19 C 0.8320(2) 0.38629(13) 0.81123(13) 0.0421(6) Uani 1 1 d . . .
H19 H 0.9026 0.3884 0.8096 0.055 Uiso 1 1 calc R . .
C20 C 0.7820(2) 0.33095(13) 0.79267(15) 0.0508(7) Uani 1 1 d . . .
H20 H 0.8194 0.2945 0.7782 0.066 Uiso 1 1 calc R . .
C21 C 0.6805(2) 0.32614(13) 0.79419(14) 0.0450(7) Uani 1 1 d . . .
H21 H 0.6478 0.2869 0.7818 0.058 Uiso 1 1 calc R . .
C22 C 0.62627(18) 0.38057(10) 0.81443(11) 0.0305(5) Uani 1 1 d . . .
C23 C 0.4579(2) 0.28266(12) 0.79500(16) 0.0523(7) Uani 1 1 d . . .
H23A H 0.4983 0.2594 0.8261 0.078 Uiso 1 1 calc R . .
H23B H 0.4902 0.2800 0.7539 0.078 Uiso 1 1 calc R . .
H23C H 0.3917 0.2625 0.7927 0.078 Uiso 1 1 calc R . .
C24 C 0.44771(19) 0.35370(11) 0.81393(11) 0.0328(5) Uani 1 1 d . . .
C25 C 0.35327(18) 0.37718(11) 0.82539(11) 0.0323(5) Uani 1 1 d . . .
H25 H 0.3015 0.3456 0.8221 0.042 Uiso 1 1 calc R . .
C26 C 0.32144(17) 0.44165(11) 0.84146(11) 0.0289(5) Uani 1 1 d . . .
C27 C 0.20969(16) 0.44787(12) 0.84732(13) 0.0351(5) Uani 1 1 d . . .
H27A H 0.1903 0.4938 0.8415 0.053 Uiso 1 1 calc R . .
H27B H 0.1888 0.4331 0.8890 0.053 Uiso 1 1 calc R . .
H27C H 0.1775 0.4208 0.8153 0.053 Uiso 1 1 calc R . .
C28 C 0.33645(15) 0.55572(10) 0.85762(12) 0.0284(5) Uani 1 1 d . . .
C29 C 0.30108(16) 0.57791(12) 0.91586(12) 0.0341(5) Uani 1 1 d . . .
C30 C 0.26259(18) 0.64098(13) 0.91950(15) 0.0465(7) Uani 1 1 d . . .
H30 H 0.2382 0.6568 0.9584 0.060 Uiso 1 1 calc R . .
C31 C 0.25924(19) 0.68088(13) 0.86744(16) 0.0495(8) Uani 1 1 d . . .
H31 H 0.2317 0.7236 0.8706 0.064 Uiso 1 1 calc R . .
C32 C 0.29524(18) 0.65940(12) 0.81145(15) 0.0430(7) Uani 1 1 d . . .
H32 H 0.2924 0.6875 0.7760 0.056 Uiso 1 1 calc R . .
C33 C 0.33637(16) 0.59661(11) 0.80512(13) 0.0325(5) Uani 1 1 d . . .
C34 C 0.30260(18) 0.53554(13) 0.97454(12) 0.0377(6) Uani 1 1 d . . .
H34 H 0.3269 0.4909 0.9626 0.049 Uiso 1 1 calc R . .
C35 C 0.3741(2) 0.56379(17) 1.02321(14) 0.0540(8) Uani 1 1 d . . .
H35A H 0.3520 0.6078 1.0352 0.081 Uiso 1 1 calc R . .
H35B H 0.4413 0.5662 1.0054 0.081 Uiso 1 1 calc R . .
H35C H 0.3749 0.5355 1.0603 0.081 Uiso 1 1 calc R . .
C36 C 0.1981(2) 0.52828(15) 1.00332(14) 0.0522(8) Uani 1 1 d . . .
H36A H 0.1518 0.5120 0.9714 0.078 Uiso 1 1 calc R . .
H36B H 0.1752 0.5710 1.0186 0.078 Uiso 1 1 calc R . .
H36C H 0.2007 0.4972 1.0383 0.078 Uiso 1 1 calc R . .
C37 C 0.37560(18) 0.57249(12) 0.74247(12) 0.0349(6) Uani 1 1 d . . .
H37 H 0.4267 0.5381 0.7517 0.045 Uiso 1 1 calc R . .
C38 C 0.4274(2) 0.62570(13) 0.70371(15) 0.0503(7) Uani 1 1 d . . .
H38A H 0.4757 0.6490 0.7300 0.075 Uiso 1 1 calc R . .
H38B H 0.3777 0.6568 0.6880 0.075 Uiso 1 1 calc R . .
H38C H 0.4621 0.6054 0.6683 0.075 Uiso 1 1 calc R . .
C39 C 0.2948(2) 0.53995(14) 0.70341(14) 0.0460(7) Uani 1 1 d . . .
H39A H 0.3233 0.5248 0.6637 0.069 Uiso 1 1 calc R . .
H39B H 0.2416 0.5716 0.6949 0.069 Uiso 1 1 calc R . .
H39C H 0.2674 0.5025 0.7264 0.069 Uiso 1 1 calc R . .
C40 C 0.78294(18) 0.49800(12) 0.68458(11) 0.0351(5) Uani 1 1 d . . .
C41 C 0.7326(3) 0.44459(15) 0.65630(13) 0.0567(8) Uani 1 1 d . . .
C42 C 0.7916(4) 0.39327(16) 0.63042(13) 0.0791(14) Uani 1 1 d . . .
H42 H 0.7599 0.3561 0.6126 0.103 Uiso 1 1 calc R . .
C43 C 0.8960(4) 0.3970(2) 0.63092(18) 0.0822(13) Uani 1 1 d . . .
H43 H 0.9348 0.3638 0.6116 0.107 Uiso 1 1 calc R . .
C44 C 0.9383(3) 0.44556(19) 0.65767(13) 0.0674(10) Uani 1 1 d . . .
H44 H 1.0090 0.4462 0.6589 0.088 Uiso 1 1 calc R . .
C45 C 0.8875(2) 0.49769(14) 0.68517(12) 0.0425(6) Uani 1 1 d . . .
C46 C 0.6204(3) 0.4434(2) 0.65222(17) 0.0776(12) Uani 1 1 d . . .
H46 H 0.5941 0.4593 0.6933 0.101 Uiso 1 1 calc R . .
C47 C 0.5834(3) 0.4902(2) 0.60215(16) 0.0716(10) Uani 1 1 d . . .
H47A H 0.6110 0.4774 0.5615 0.107 Uiso 1 1 calc R . .
H47B H 0.6047 0.5349 0.6123 0.107 Uiso 1 1 calc R . .
H47C H 0.5105 0.4885 0.6003 0.107 Uiso 1 1 calc R . .
C48 C 0.5797(4) 0.3726(2) 0.6421(2) 0.1030(15) Uani 1 1 d . . .
H48A H 0.5940 0.3585 0.5992 0.154 Uiso 1 1 calc R . .
H48B H 0.5076 0.3722 0.6491 0.154 Uiso 1 1 calc R . .
H48C H 0.6119 0.3427 0.6717 0.154 Uiso 1 1 calc R . .
C49 C 0.94878(19) 0.55204(16) 0.71434(12) 0.0473(7) Uani 1 1 d . . .
H49 H 0.9025 0.5812 0.7382 0.062 Uiso 1 1 calc R . .
C50 C 1.0274(2) 0.5265(2) 0.76012(15) 0.0648(10) Uani 1 1 d . . .
H50A H 1.0729 0.4969 0.7381 0.097 Uiso 1 1 calc R . .
H50B H 0.9946 0.5027 0.7942 0.097 Uiso 1 1 calc R . .
H50C H 1.0650 0.5634 0.7774 0.097 Uiso 1 1 calc R . .
C51 C 1.0004(2) 0.59376(17) 0.66382(13) 0.0555(8) Uani 1 1 d . . .
H51A H 0.9505 0.6099 0.6340 0.083 Uiso 1 1 calc R . .
H51B H 1.0495 0.5669 0.6416 0.083 Uiso 1 1 calc R . .
H51C H 1.0339 0.6310 0.6836 0.083 Uiso 1 1 calc R . .
C52 C 0.6421(2) 0.4941(2) 0.98496(15) 0.0714(12) Uani 1 1 d . . .
H52A H 0.6255 0.5256 1.0186 0.093 Uiso 1 1 calc R . .
H52B H 0.6921 0.5144 0.9569 0.093 Uiso 1 1 calc R . .
C53 C 0.6818(3) 0.4320(3) 1.01223(19) 0.108(2) Uani 1 1 d . . .
H53A H 0.6874 0.4356 1.0583 0.141 Uiso 1 1 calc R . .
H53B H 0.7482 0.4218 0.9947 0.141 Uiso 1 1 calc R . .
C54 C 0.6066(4) 0.3793(2) 0.99424(16) 0.0874(15) Uani 1 1 d . . .
H54A H 0.6303 0.3538 0.9578 0.114 Uiso 1 1 calc R . .
H54B H 0.5946 0.3490 1.0296 0.114 Uiso 1 1 calc R . .
C55 C 0.5155(2) 0.41607(14) 0.97855(13) 0.0497(7) Uani 1 1 d . . .
H55A H 0.4734 0.3912 0.9487 0.065 Uiso 1 1 calc R . .
H55B H 0.4761 0.4258 1.0166 0.065 Uiso 1 1 calc R . .
H101 H 0.661(2) 0.6302(16) 0.6581(15) 0.066(9) Uiso 1 1 d . . .
H102 H 0.798(2) 0.6378(14) 0.6684(12) 0.049(8) Uiso 1 1 d . . .
H103 H 0.704(2) 0.6548(14) 0.7367(14) 0.057(9) Uiso 1 1 d . . .
H104 H 0.659(3) 0.5361(19) 0.7129(18) 0.088(12) Uiso 1 1 d . . .
H1 H 0.5888(18) 0.5715(13) 0.8291(11) 0.045(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.081(2) . ?
Mg1 N6 2.092(2) . ?
Mg1 N2 2.0925(19) . ?
Mg1 B1 2.649(3) . ?
Mg1 Mg2 3.3081(10) . ?
Mg1 H103 2.25(3) . ?
Mg1 H104 2.41(4) . ?
Mg1 H1 1.95(2) . ?
Mg2 O1 2.0291(18) . ?
Mg2 N4 2.0682(18) . ?
Mg2 N5 2.1192(18) . ?
Mg2 N3 2.1991(18) . ?
Mg2 C22 2.645(2) . ?
Mg2 H1 1.93(3) . ?
B1 N6 1.547(4) . ?
B1 H101 1.12(3) . ?
B1 H102 1.18(3) . ?
B1 H103 1.21(3) . ?
N1 C2 1.336(3) . ?
N1 C6 1.439(3) . ?
N2 C4 1.342(3) . ?
N2 C18 1.394(3) . ?
N3 C18 1.342(3) . ?
N3 C22 1.363(3) . ?
N4 C24 1.341(3) . ?
N4 C22 1.379(3) . ?
N5 C26 1.304(3) . ?
N5 C28 1.444(3) . ?
N6 C40 1.416(3) . ?
N6 H104 0.97(4) . ?
O1 C52 1.455(3) . ?
O1 C55 1.465(3) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.416(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.404(3) . ?
C6 C7 1.423(3) . ?
C7 C8 1.385(4) . ?
C7 C12 1.501(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.509(3) . ?
C12 C14 1.527(4) . ?
C12 C13 1.543(4) . ?
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 C16 1.518(4) . ?
C15 C17 1.526(4) . ?
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 C19 1.397(3) . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C23 C24 1.511(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.378(4) . ?
C25 C26 1.425(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.398(3) . ?
C28 C29 1.406(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.523(4) . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(3) . ?
C32 H32 0.9500 . ?
C33 C37 1.520(4) . ?
C34 C35 1.528(4) . ?
C34 C36 1.539(4) . ?
C34 H34 1.0000 . ?
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 C39 1.522(4) . ?
C37 C38 1.533(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.404(4) . ?
C40 C41 1.417(4) . ?
C41 C42 1.424(5) . ?
C41 C46 1.509(5) . ?
C42 C43 1.405(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.277(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(4) . ?
C44 H44 0.9500 . ?
C45 C49 1.515(4) . ?
C46 C47 1.518(6) . ?
C46 C48 1.559(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.531(4) . ?
C49 C51 1.539(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.492(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.474(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
_geom_angle_publ_flag
N1 Mg1 N6 133.54(9) . . ?
N1 Mg1 N2 91.29(7) . . ?
N6 Mg1 N2 102.65(8) . . ?
N1 Mg1 B1 105.71(9) . . ?
N6 Mg1 B1 35.70(9) . . ?
N2 Mg1 B1 132.57(8) . . ?
N1 Mg1 Mg2 128.08(6) . . ?
N6 Mg1 Mg2 97.87(7) . . ?
N2 Mg1 Mg2 82.25(6) . . ?
B1 Mg1 Mg2 116.33(7) . . ?
N1 Mg1 H103 86.9(8) . . ?
N6 Mg1 H103 62.2(8) . . ?
N2 Mg1 H103 154.7(8) . . ?
B1 Mg1 H103 27.0(8) . . ?
Mg2 Mg1 H103 118.3(8) . . ?
N1 Mg1 H104 151.4(9) . . ?
N6 Mg1 H104 23.7(9) . . ?
N2 Mg1 H104 108.7(9) . . ?
B1 Mg1 H104 45.7(9) . . ?
Mg2 Mg1 H104 76.2(9) . . ?
H103 Mg1 H104 66.2(12) . . ?
N1 Mg1 H1 114.7(7) . . ?
N6 Mg1 H1 101.0(7) . . ?
N2 Mg1 H1 111.5(8) . . ?
B1 Mg1 H1 101.1(7) . . ?
Mg2 Mg1 H1 31.2(8) . . ?
H103 Mg1 H1 92.1(11) . . ?
H104 Mg1 H1 77.6(11) . . ?
O1 Mg2 N4 105.07(8) . . ?
O1 Mg2 N5 99.17(8) . . ?
N4 Mg2 N5 86.36(7) . . ?
O1 Mg2 N3 94.71(7) . . ?
N4 Mg2 N3 62.03(7) . . ?
N5 Mg2 N3 147.89(8) . . ?
O1 Mg2 C22 101.01(8) . . ?
N4 Mg2 C22 31.07(7) . . ?
N5 Mg2 C22 117.31(8) . . ?
N3 Mg2 C22 30.96(7) . . ?
O1 Mg2 Mg1 106.56(6) . . ?
N4 Mg2 Mg1 117.19(6) . . ?
N5 Mg2 Mg1 137.90(6) . . ?
N3 Mg2 Mg1 62.55(5) . . ?
C22 Mg2 Mg1 90.04(6) . . ?
O1 Mg2 H1 111.2(7) . . ?
N4 Mg2 H1 137.8(7) . . ?
N5 Mg2 H1 107.9(7) . . ?
N3 Mg2 H1 93.6(7) . . ?
C22 Mg2 H1 118.3(7) . . ?
Mg1 Mg2 H1 31.5(7) . . ?
N6 B1 Mg1 52.12(11) . . ?
N6 B1 H101 114.0(17) . . ?
Mg1 B1 H101 134.3(16) . . ?
N6 B1 H102 111.9(14) . . ?
Mg1 B1 H102 118.4(13) . . ?
H101 B1 H102 107(2) . . ?
N6 B1 H103 108.5(14) . . ?
Mg1 B1 H103 57.6(14) . . ?
H101 B1 H103 105(2) . . ?
H102 B1 H103 110(2) . . ?
C2 N1 C6 116.18(19) . . ?
C2 N1 Mg1 123.65(15) . . ?
C6 N1 Mg1 119.47(14) . . ?
C4 N2 C18 122.17(19) . . ?
C4 N2 Mg1 126.05(16) . . ?
C18 N2 Mg1 111.66(14) . . ?
C18 N3 C22 122.56(18) . . ?
C18 N3 Mg2 144.51(15) . . ?
C22 N3 Mg2 92.90(13) . . ?
C24 N4 C22 129.43(19) . . ?
C24 N4 Mg2 131.81(15) . . ?
C22 N4 Mg2 98.22(13) . . ?
C26 N5 C28 118.42(18) . . ?
C26 N5 Mg2 125.87(15) . . ?
C28 N5 Mg2 115.71(13) . . ?
C40 N6 B1 125.2(2) . . ?
C40 N6 Mg1 129.12(16) . . ?
B1 N6 Mg1 92.18(15) . . ?
C40 N6 H104 107(2) . . ?
B1 N6 H104 101(2) . . ?
Mg1 N6 H104 97(2) . . ?
C52 O1 C55 106.1(2) . . ?
C52 O1 Mg2 124.25(18) . . ?
C55 O1 Mg2 118.30(15) . . ?
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 124.8(2) . . ?
N1 C2 C1 120.4(2) . . ?
C3 C2 C1 114.7(2) . . ?
C4 C3 C2 131.2(2) . . ?
C4 C3 H3 114.4 . . ?
C2 C3 H3 114.4 . . ?
N2 C4 C3 122.4(2) . . ?
N2 C4 C5 121.9(2) . . ?
C3 C4 C5 115.7(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 . . ?
C11 C6 C7 120.7(2) . . ?
C11 C6 N1 119.9(2) . . ?
C7 C6 N1 119.4(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C12 120.9(2) . . ?
C6 C7 C12 121.4(2) . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C15 118.8(2) . . ?
C6 C11 C15 122.7(2) . . ?
C7 C12 C14 114.2(3) . . ?
C7 C12 C13 112.2(3) . . ?
C14 C12 C13 109.7(3) . . ?
C7 C12 H12 106.8 . . ?
C14 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
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 C16 111.8(2) . . ?
C11 C15 C17 110.8(2) . . ?
C16 C15 C17 110.1(2) . . ?
C11 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
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 . . ?
N3 C18 N2 112.54(18) . . ?
N3 C18 C19 119.6(2) . . ?
N2 C18 C19 127.7(2) . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C21 C20 C19 122.7(2) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 118.0(2) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
N3 C22 N4 106.83(18) . . ?
N3 C22 C21 119.1(2) . . ?
N4 C22 C21 134.0(2) . . ?
N3 C22 Mg2 56.14(10) . . ?
N4 C22 Mg2 50.71(10) . . ?
C21 C22 Mg2 175.19(19) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 119.4(2) . . ?
N4 C24 C23 123.0(2) . . ?
C25 C24 C23 117.7(2) . . ?
C24 C25 C26 129.8(2) . . ?
C24 C25 H25 115.1 . . ?
C26 C25 H25 115.1 . . ?
N5 C26 C25 125.1(2) . . ?
N5 C26 C27 121.6(2) . . ?
C25 C26 C27 113.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.1(2) . . ?
C33 C28 N5 117.3(2) . . ?
C29 C28 N5 121.4(2) . . ?
C30 C29 C28 118.3(2) . . ?
C30 C29 C34 119.0(2) . . ?
C28 C29 C34 122.7(2) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 118.0(2) . . ?
C28 C33 C37 120.8(2) . . ?
C32 C33 C37 121.2(2) . . ?
C29 C34 C35 110.7(2) . . ?
C29 C34 C36 111.8(2) . . ?
C35 C34 C36 109.7(2) . . ?
C29 C34 H34 108.2 . . ?
C35 C34 H34 108.2 . . ?
C36 C34 H34 108.2 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C39 112.1(2) . . ?
C33 C37 C38 113.8(2) . . ?
C39 C37 C38 109.7(2) . . ?
C33 C37 H37 106.9 . . ?
C39 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 N6 120.9(2) . . ?
C45 C40 C41 118.5(3) . . ?
N6 C40 C41 120.5(2) . . ?
C40 C41 C42 117.8(3) . . ?
C40 C41 C46 120.9(3) . . ?
C42 C41 C46 121.3(3) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 124.2(4) . . ?
C43 C44 H44 117.9 . . ?
C45 C44 H44 117.9 . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C49 117.8(3) . . ?
C40 C45 C49 122.9(2) . . ?
C41 C46 C47 111.0(3) . . ?
C41 C46 C48 111.9(4) . . ?
C47 C46 C48 111.7(3) . . ?
C41 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C50 112.8(3) . . ?
C45 C49 C51 111.2(2) . . ?
C50 C49 C51 109.0(2) . . ?
C45 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C52 C53 106.5(4) . . ?
O1 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O1 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 105.3(3) . . ?
C52 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C55 C54 C53 104.3(3) . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
O1 C55 C54 103.6(3) . . ?
O1 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
O1 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.54
_diffrn_measured_fraction_theta_full 0.930
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.047

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 0.250 0.500 427 98 ' '
2 -0.032 0.750 1.000 427 98 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 992444'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_hasj248

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (PYR)-Mg2(DIPPNHBH3)2.(C6H6)3.5
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H114 B2 Mg2 N7'
_chemical_formula_sum            'C84 H114 B2 Mg2 N7'
_chemical_formula_weight         1292.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5633(10)
_cell_length_b                   15.0972(10)
_cell_length_c                   20.1383(12)
_cell_angle_alpha                88.321(2)
_cell_angle_beta                 71.161(2)
_cell_angle_gamma                68.872(2)
_cell_volume                     3889.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1402
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95310
_exptl_absorpt_correction_T_max  0.99821
_exptl_absorpt_process_details   
;
BRUKER AXS SMART APEX 2 Vers. 1.0-27
R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;

_exptl_special_details           
;

;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53697
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         26.40
_reflns_number_total             15620
_reflns_number_gt                12390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+1.6180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15620
_refine_ls_number_parameters     1228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.60610(3) 0.74801(3) 0.22855(2) 0.01401(10) Uani 1 1 d . . .
Mg2 Mg 0.79289(3) 0.86514(3) 0.18205(2) 0.01387(10) Uani 1 1 d . . .
B1 B 0.79851(12) 0.73240(11) 0.26404(9) 0.0173(3) Uani 1 1 d . . .
B2 B 0.55704(12) 0.92700(11) 0.24633(8) 0.0164(3) Uani 1 1 d . . .
N1 N 0.46805(9) 0.72572(8) 0.27982(6) 0.0149(2) Uani 1 1 d . . .
N2 N 0.59642(9) 0.73065(8) 0.13174(6) 0.0165(2) Uani 1 1 d . . .
N3 N 0.74797(9) 0.75901(8) 0.10048(6) 0.0157(2) Uani 1 1 d . . .
N4 N 0.89223(9) 0.79386(8) 0.08647(6) 0.0163(2) Uani 1 1 d . . .
N5 N 0.89994(8) 0.92103(8) 0.19323(6) 0.0143(2) Uani 1 1 d . . .
N6 N 0.71390(9) 0.68361(8) 0.28203(6) 0.0144(2) Uani 1 1 d . . .
N7 N 0.64229(9) 0.97481(8) 0.22476(6) 0.0138(2) Uani 1 1 d . . .
C1 C 0.28598(12) 0.75180(13) 0.28970(9) 0.0253(3) Uani 1 1 d . . .
C2 C 0.39630(11) 0.74429(9) 0.24910(7) 0.0177(3) Uani 1 1 d . . .
C3 C 0.41318(11) 0.76230(10) 0.17750(8) 0.0200(3) Uani 1 1 d . . .
C4 C 0.50333(11) 0.75577(10) 0.12285(7) 0.0182(3) Uani 1 1 d . . .
C5 C 0.48848(13) 0.78371(12) 0.05320(8) 0.0248(3) Uani 1 1 d . . .
C6 C 0.44208(10) 0.70079(10) 0.35155(7) 0.0164(3) Uani 1 1 d . . .
C7 C 0.46269(11) 0.60395(10) 0.36279(8) 0.0213(3) Uani 1 1 d . . .
C8 C 0.43425(12) 0.58042(11) 0.43190(8) 0.0267(3) Uani 1 1 d . . .
C9 C 0.38828(12) 0.64927(12) 0.48852(8) 0.0280(4) Uani 1 1 d . . .
C10 C 0.37218(12) 0.74352(11) 0.47682(8) 0.0245(3) Uani 1 1 d . . .
C11 C 0.39842(11) 0.77101(10) 0.40854(7) 0.0191(3) Uani 1 1 d . . .
C12 C 0.51222(14) 0.52644(11) 0.30173(9) 0.0319(4) Uani 1 1 d . . .
C13 C 0.59281(14) 0.43645(12) 0.31444(11) 0.0366(4) Uani 1 1 d . . .
C14 C 0.4306(2) 0.50084(16) 0.28382(16) 0.0583(7) Uani 1 1 d . . .
C15 C 0.37716(12) 0.87584(10) 0.39880(8) 0.0231(3) Uani 1 1 d . . .
C16 C 0.26042(14) 0.93610(12) 0.42411(9) 0.0294(4) Uani 1 1 d . . .
C17 C 0.43364(15) 0.91494(13) 0.43535(9) 0.0312(4) Uani 1 1 d . . .
C18 C 0.68725(11) 0.72605(9) 0.07782(7) 0.0167(3) Uani 1 1 d . . .
C19 C 0.72040(12) 0.68440(10) 0.00893(7) 0.0199(3) Uani 1 1 d . . .
C20 C 0.81288(12) 0.68581(10) -0.03827(8) 0.0216(3) Uani 1 1 d . . .
C21 C 0.87262(11) 0.72404(10) -0.01663(7) 0.0200(3) Uani 1 1 d . . .
C22 C 0.84105(11) 0.75586(9) 0.05466(7) 0.0164(3) Uani 1 1 d . . .
C23 C 1.06976(12) 0.67793(11) 0.01614(8) 0.0232(3) Uani 1 1 d . . .
C24 C 0.99632(11) 0.76132(9) 0.07068(7) 0.0174(3) Uani 1 1 d . . .
C25 C 1.04354(11) 0.79940(10) 0.10551(7) 0.0187(3) Uani 1 1 d . . .
C26 C 1.00108(10) 0.87490(10) 0.15981(7) 0.0166(3) Uani 1 1 d . . .
C27 C 1.08162(12) 0.89888(12) 0.17960(9) 0.0238(3) Uani 1 1 d . . .
C28 C 0.87089(10) 1.00192(9) 0.24292(7) 0.0150(3) Uani 1 1 d . . .
C29 C 0.86568(10) 0.98989(10) 0.31328(7) 0.0176(3) Uani 1 1 d . . .
C30 C 0.84245(11) 1.07003(11) 0.35763(8) 0.0211(3) Uani 1 1 d . . .
C31 C 0.82287(11) 1.15959(11) 0.33414(8) 0.0218(3) Uani 1 1 d . . .
C32 C 0.82391(11) 1.17115(10) 0.26557(8) 0.0192(3) Uani 1 1 d . . .
C33 C 0.84758(10) 1.09368(10) 0.21888(7) 0.0160(3) Uani 1 1 d . . .
C34 C 0.84987(11) 1.10783(10) 0.14340(7) 0.0188(3) Uani 1 1 d . . .
C35 C 0.95989(13) 1.09046(12) 0.09236(9) 0.0273(4) Uani 1 1 d . . .
C36 C 0.77558(13) 1.20627(11) 0.13632(9) 0.0246(3) Uani 1 1 d . . .
C37 C 0.88235(12) 0.89403(11) 0.34341(8) 0.0215(3) Uani 1 1 d . . .
C38 C 0.96985(16) 0.86498(14) 0.37512(11) 0.0368(4) Uani 1 1 d . . .
C39 C 0.78076(15) 0.89620(13) 0.39939(9) 0.0305(4) Uani 1 1 d . . .
C40 C 0.76481(10) 0.58303(9) 0.28981(7) 0.0153(3) Uani 1 1 d . . .
C41 C 0.77515(11) 0.55510(10) 0.35523(7) 0.0197(3) Uani 1 1 d . . .
C42 C 0.82694(12) 0.45888(11) 0.36070(8) 0.0244(3) Uani 1 1 d . . .
C43 C 0.87042(12) 0.39176(10) 0.30344(9) 0.0249(3) Uani 1 1 d . . .
C44 C 0.86258(12) 0.42001(10) 0.23919(8) 0.0226(3) Uani 1 1 d . . .
C45 C 0.81008(11) 0.51524(10) 0.23099(7) 0.0179(3) Uani 1 1 d . . .
C46 C 0.73688(13) 0.62520(11) 0.41995(8) 0.0254(3) Uani 1 1 d . . .
C47 C 0.82785(16) 0.62512(14) 0.44247(11) 0.0383(4) Uani 1 1 d . . .
C48 C 0.65833(18) 0.60178(17) 0.48154(11) 0.0455(5) Uani 1 1 d . . .
C49 C 0.80805(11) 0.54130(10) 0.15823(7) 0.0199(3) Uani 1 1 d . . .
C50 C 0.75054(13) 0.49292(12) 0.13021(8) 0.0251(3) Uani 1 1 d . . .
C51 C 0.91804(13) 0.52034(12) 0.10619(9) 0.0270(3) Uani 1 1 d . . .
C52 C 0.59776(10) 1.06755(9) 0.20055(7) 0.0146(3) Uani 1 1 d . . .
C53 C 0.53094(11) 1.14648(10) 0.25087(7) 0.0181(3) Uani 1 1 d . . .
C54 C 0.48953(12) 1.23475(10) 0.22714(8) 0.0227(3) Uani 1 1 d . . .
C55 C 0.50956(12) 1.24553(10) 0.15632(8) 0.0241(3) Uani 1 1 d . . .
C56 C 0.57100(11) 1.16704(10) 0.10776(8) 0.0207(3) Uani 1 1 d . . .
C57 C 0.61597(10) 1.07704(10) 0.12833(7) 0.0163(3) Uani 1 1 d . . .
C58 C 0.50027(11) 1.13971(10) 0.33038(7) 0.0211(3) Uani 1 1 d . . .
C59 C 0.55546(16) 1.18433(15) 0.36319(10) 0.0366(4) Uani 1 1 d . . .
C60 C 0.38141(13) 1.18345(14) 0.36718(10) 0.0328(4) Uani 1 1 d . . .
C61 C 0.67742(11) 0.99372(10) 0.07152(7) 0.0188(3) Uani 1 1 d . . .
C62 C 0.60458(13) 0.96905(12) 0.04191(9) 0.0254(3) Uani 1 1 d . . .
C63 C 0.76403(13) 1.00967(13) 0.01126(8) 0.0275(4) Uani 1 1 d . . .
C64 C 0.89609(19) 0.25159(19) 0.49305(14) 0.0611(7) Uani 1 1 d . . .
H64 H 0.8444 0.2242 0.5093 0.079 Uiso 1 1 calc R . .
C65 C 0.88531(17) 0.33369(18) 0.52904(13) 0.0582(6) Uani 1 1 d . . .
H65 H 0.8262 0.3629 0.5699 0.076 Uiso 1 1 calc R . .
C66 C 0.96124(17) 0.37256(16) 0.50506(12) 0.0514(5) Uani 1 1 d . . .
H66 H 0.9552 0.4282 0.5297 0.067 Uiso 1 1 calc R . .
C67 C 1.04485(18) 0.33078(18) 0.44590(12) 0.0542(6) Uani 1 1 d . . .
H67 H 1.0965 0.3582 0.4292 0.070 Uiso 1 1 calc R . .
C68 C 1.05569(19) 0.24993(19) 0.41015(12) 0.0603(6) Uani 1 1 d . . .
H68 H 1.1144 0.2215 0.3689 0.078 Uiso 1 1 calc R . .
C69 C 0.9813(2) 0.21026(19) 0.43423(13) 0.0612(6) Uani 1 1 d . . .
H69 H 0.9890 0.1537 0.4099 0.080 Uiso 1 1 calc R . .
C70 C 0.05941(14) 0.51803(14) 0.24907(11) 0.0460(5) Uani 1 1 d . . .
H70 H -0.0122 0.5344 0.2763 0.060 Uiso 1 1 calc R . .
C71 C 0.09259(15) 0.58496(15) 0.21237(13) 0.0567(6) Uani 1 1 d . . .
H71 H 0.0441 0.6480 0.2148 0.074 Uiso 1 1 calc R . .
C72 C 0.19555(16) 0.56128(16) 0.17222(14) 0.0649(7) Uani 1 1 d . . .
H72 H 0.2183 0.6079 0.1469 0.084 Uiso 1 1 calc R . .
C73 C 0.26620(16) 0.46990(16) 0.16849(14) 0.0636(7) Uani 1 1 d . . .
H73 H 0.3373 0.4531 0.1399 0.083 Uiso 1 1 calc R . .
C74 C 0.23329(15) 0.40325(15) 0.20622(13) 0.0546(6) Uani 1 1 d . . .
H74 H 0.2820 0.3406 0.2046 0.071 Uiso 1 1 calc R . .
C75 C 0.12972(15) 0.42726(14) 0.24645(11) 0.0467(5) Uani 1 1 d . . .
H75 H 0.1069 0.3811 0.2724 0.061 Uiso 1 1 calc R . .
C76 C 0.10669(13) 0.11911(12) 0.23720(9) 0.0328(4) Uani 1 1 d . . .
H76 H 0.0339 0.1321 0.2514 0.043 Uiso 1 1 calc R . .
C77 C 0.14884(14) 0.17296(14) 0.19038(10) 0.0405(4) Uani 1 1 d . . .
H77 H 0.1052 0.2235 0.1723 0.053 Uiso 1 1 calc R . .
C78 C 0.25468(14) 0.15414(14) 0.16930(10) 0.0418(5) Uani 1 1 d . . .
H78 H 0.2840 0.1909 0.1361 0.054 Uiso 1 1 calc R . .
C79 C 0.31777(13) 0.08212(13) 0.19639(9) 0.0368(4) Uani 1 1 d . . .
H79 H 0.3903 0.0701 0.1829 0.048 Uiso 1 1 calc R . .
C80 C 0.27524(14) 0.02753(12) 0.24313(10) 0.0366(4) Uani 1 1 d . . .
H80 H 0.3188 -0.0231 0.2612 0.048 Uiso 1 1 calc R . .
C81 C 0.16976(14) 0.04606(12) 0.26375(10) 0.0357(4) Uani 1 1 d . . .
H81 H 0.1405 0.0085 0.2962 0.046 Uiso 1 1 calc R . .
C82 C 0.5743(2) 0.4513(2) 0.02979(16) 0.0798(8) Uani 1 1 d . . .
H82 H 0.6261 0.4167 0.0498 0.104 Uiso 1 1 calc R . .
C83 C 0.4984(3) 0.5348(2) 0.06285(15) 0.0823(9) Uani 1 1 d . . .
H83 H 0.4967 0.5595 0.1062 0.107 Uiso 1 1 calc R . .
C84 C 0.4242(2) 0.5834(2) 0.03402(17) 0.0823(10) Uani 1 1 d . . .
H84 H 0.3707 0.6419 0.0577 0.107 Uiso 1 1 calc R . .
H1A H 0.2774(14) 0.7290(13) 0.3347(10) 0.039(5) Uiso 1 1 d . . .
H1B H 0.2635(15) 0.7168(15) 0.2633(11) 0.048(6) Uiso 1 1 d . . .
H1C H 0.2392(16) 0.8181(15) 0.2949(10) 0.050(6) Uiso 1 1 d . . .
H3 H 0.3510(13) 0.7814(11) 0.1666(8) 0.021(4) Uiso 1 1 d . . .
H5A H 0.5359(13) 0.8148(12) 0.0262(9) 0.029(4) Uiso 1 1 d . . .
H5B H 0.5000(13) 0.7288(13) 0.0241(9) 0.032(5) Uiso 1 1 d . . .
H5C H 0.4155(14) 0.8261(12) 0.0619(9) 0.029(4) Uiso 1 1 d . . .
H8 H 0.4474(12) 0.5152(12) 0.4401(8) 0.026(4) Uiso 1 1 d . . .
H9 H 0.3675(13) 0.6314(12) 0.5356(9) 0.031(5) Uiso 1 1 d . . .
H10 H 0.3419(13) 0.7907(12) 0.5162(9) 0.028(4) Uiso 1 1 d . . .
H12 H 0.5489(15) 0.5532(14) 0.2604(10) 0.044(5) Uiso 1 1 d . . .
H12A H 0.3919(18) 0.4752(17) 0.3247(13) 0.062(7) Uiso 1 1 d . . .
H12B H 0.382(2) 0.556(2) 0.2714(13) 0.080(8) Uiso 1 1 d . . .
H12C H 0.4634(18) 0.4528(17) 0.2452(12) 0.063(7) Uiso 1 1 d . . .
H13A H 0.5608(14) 0.4014(13) 0.3524(10) 0.037(5) Uiso 1 1 d . . .
H13B H 0.6288(16) 0.3920(15) 0.2709(11) 0.049(6) Uiso 1 1 d . . .
H13C H 0.6472(18) 0.4512(16) 0.3283(11) 0.062(7) Uiso 1 1 d . . .
H15 H 0.4051(12) 0.8823(11) 0.3496(9) 0.021(4) Uiso 1 1 d . . .
H16A H 0.2267(14) 0.9330(12) 0.4760(10) 0.037(5) Uiso 1 1 d . . .
H16B H 0.2499(14) 1.0028(14) 0.4143(9) 0.038(5) Uiso 1 1 d . . .
H16C H 0.2242(14) 0.9130(13) 0.3999(9) 0.033(5) Uiso 1 1 d . . .
H17A H 0.4226(14) 0.9815(14) 0.4274(9) 0.039(5) Uiso 1 1 d . . .
H17B H 0.5116(16) 0.8758(14) 0.4184(10) 0.041(5) Uiso 1 1 d . . .
H17C H 0.4060(14) 0.9151(13) 0.4868(10) 0.037(5) Uiso 1 1 d . . .
H19 H 0.6813(12) 0.6544(11) -0.0051(8) 0.023(4) Uiso 1 1 d . . .
H20 H 0.8362(13) 0.6588(12) -0.0857(9) 0.030(4) Uiso 1 1 d . . .
H21 H 0.9352(12) 0.7287(11) -0.0494(8) 0.021(4) Uiso 1 1 d . . .
H23A H 1.0878(13) 0.7004(12) -0.0312(9) 0.029(4) Uiso 1 1 d . . .
H23B H 1.0385(13) 0.6303(12) 0.0158(8) 0.024(4) Uiso 1 1 d . . .
H23C H 1.1352(14) 0.6490(12) 0.0259(9) 0.031(5) Uiso 1 1 d . . .
H25 H 1.1178(13) 0.7710(11) 0.0914(8) 0.019(4) Uiso 1 1 d . . .
H27A H 1.0938(17) 0.8638(16) 0.2202(12) 0.066(7) Uiso 1 1 d . . .
H27B H 1.0618(16) 0.9652(16) 0.1925(11) 0.053(6) Uiso 1 1 d . . .
H27C H 1.1480(18) 0.8786(15) 0.1439(12) 0.059(6) Uiso 1 1 d . . .
H30 H 0.8401(12) 1.0623(11) 0.4059(9) 0.026(4) Uiso 1 1 d . . .
H31 H 0.8086(12) 1.2124(12) 0.3646(8) 0.021(4) Uiso 1 1 d . . .
H32 H 0.8085(12) 1.2341(12) 0.2492(8) 0.022(4) Uiso 1 1 d . . .
H34 H 0.8254(12) 1.0608(11) 0.1303(8) 0.017(4) Uiso 1 1 d . . .
H35A H 0.9590(13) 1.1039(12) 0.0441(9) 0.031(5) Uiso 1 1 d . . .
H35B H 1.0076(14) 1.0248(13) 0.0901(9) 0.032(5) Uiso 1 1 d . . .
H35C H 0.9894(14) 1.1329(13) 0.1088(9) 0.033(5) Uiso 1 1 d . . .
H36A H 0.7725(13) 1.2080(12) 0.0878(9) 0.030(4) Uiso 1 1 d . . .
H36B H 0.8010(13) 1.2560(12) 0.1424(9) 0.028(4) Uiso 1 1 d . . .
H36C H 0.7051(14) 1.2214(12) 0.1702(9) 0.031(5) Uiso 1 1 d . . .
H37 H 0.9017(12) 0.8461(11) 0.3054(8) 0.020(4) Uiso 1 1 d . . .
H38A H 0.9800(16) 0.8022(16) 0.3910(11) 0.051(6) Uiso 1 1 d . . .
H38B H 1.0345(17) 0.8655(14) 0.3401(11) 0.048(6) Uiso 1 1 d . . .
H38C H 0.9528(16) 0.9113(15) 0.4171(11) 0.054(6) Uiso 1 1 d . . .
H39A H 0.7616(14) 0.9422(13) 0.4398(10) 0.038(5) Uiso 1 1 d . . .
H39B H 0.7902(14) 0.8333(14) 0.4148(9) 0.035(5) Uiso 1 1 d . . .
H39C H 0.7201(15) 0.9175(13) 0.3807(9) 0.035(5) Uiso 1 1 d . . .
H42 H 0.8324(13) 0.4386(12) 0.4049(9) 0.027(4) Uiso 1 1 d . . .
H43 H 0.9072(13) 0.3260(13) 0.3076(9) 0.030(4) Uiso 1 1 d . . .
H44 H 0.8921(12) 0.3736(12) 0.1982(9) 0.023(4) Uiso 1 1 d . . .
H46 H 0.7012(13) 0.6914(12) 0.4110(8) 0.028(4) Uiso 1 1 d . . .
H47A H 0.8553(17) 0.5619(16) 0.4624(11) 0.058(6) Uiso 1 1 d . . .
H47B H 0.7961(16) 0.6749(15) 0.4890(11) 0.056(6) Uiso 1 1 d . . .
H47C H 0.8867(18) 0.6427(16) 0.3985(12) 0.065(7) Uiso 1 1 d . . .
H48A H 0.601(2) 0.6237(17) 0.4613(13) 0.074(8) Uiso 1 1 d . . .
H48B H 0.6289(17) 0.6529(16) 0.5241(12) 0.058(6) Uiso 1 1 d . . .
H48C H 0.6937(17) 0.5319(17) 0.4972(12) 0.064(7) Uiso 1 1 d . . .
H49 H 0.7722(11) 0.6099(11) 0.1609(8) 0.017(4) Uiso 1 1 d . . .
H50A H 0.6757(15) 0.5104(12) 0.1600(9) 0.034(5) Uiso 1 1 d . . .
H50B H 0.7523(13) 0.5090(12) 0.0826(10) 0.034(5) Uiso 1 1 d . . .
H50C H 0.7830(13) 0.4222(13) 0.1272(9) 0.032(5) Uiso 1 1 d . . .
H51A H 0.9570(14) 0.5501(13) 0.1229(9) 0.032(5) Uiso 1 1 d . . .
H51B H 0.9603(14) 0.4505(14) 0.0989(9) 0.036(5) Uiso 1 1 d . . .
H51C H 0.9157(14) 0.5426(13) 0.0591(10) 0.035(5) Uiso 1 1 d . . .
H54 H 0.4446(12) 1.2892(12) 0.2612(8) 0.023(4) Uiso 1 1 d . . .
H55 H 0.4808(13) 1.3060(12) 0.1400(9) 0.028(4) Uiso 1 1 d . . .
H56 H 0.5853(12) 1.1734(11) 0.0582(9) 0.021(4) Uiso 1 1 d . . .
H58 H 0.5209(12) 1.0725(12) 0.3395(8) 0.021(4) Uiso 1 1 d . . .
H59A H 0.6320(18) 1.1533(15) 0.3410(11) 0.059(6) Uiso 1 1 d . . .
H59B H 0.5329(17) 1.2574(17) 0.3553(11) 0.059(6) Uiso 1 1 d . . .
H59C H 0.5326(14) 1.1793(13) 0.4166(10) 0.040(5) Uiso 1 1 d . . .
H60A H 0.3552(15) 1.2498(15) 0.3660(10) 0.044(5) Uiso 1 1 d . . .
H60B H 0.3626(14) 1.1733(13) 0.4186(10) 0.040(5) Uiso 1 1 d . . .
H60C H 0.3444(16) 1.1567(14) 0.3459(10) 0.048(6) Uiso 1 1 d . . .
H61 H 0.7097(12) 0.9373(12) 0.0931(8) 0.023(4) Uiso 1 1 d . . .
H62A H 0.5518(14) 0.9539(12) 0.0779(9) 0.032(5) Uiso 1 1 d . . .
H62B H 0.5714(13) 1.0231(13) 0.0182(9) 0.032(5) Uiso 1 1 d . . .
H62C H 0.6445(14) 0.9130(13) 0.0061(9) 0.035(5) Uiso 1 1 d . . .
H63A H 0.8032(14) 0.9533(13) -0.0227(10) 0.035(5) Uiso 1 1 d . . .
H63B H 0.8148(15) 1.0218(13) 0.0283(10) 0.043(5) Uiso 1 1 d . . .
H63C H 0.7349(15) 1.0633(14) -0.0147(10) 0.042(5) Uiso 1 1 d . . .
H101 H 0.6699(12) 0.7077(11) 0.3253(8) 0.017(4) Uiso 1 1 d . . .
H102 H 0.8486(11) 0.7119(10) 0.2984(8) 0.018(4) Uiso 1 1 d . . .
H103 H 0.8483(12) 0.7146(11) 0.2065(8) 0.023(4) Uiso 1 1 d . . .
H104 H 0.7535(11) 0.8145(10) 0.2739(7) 0.016(4) Uiso 1 1 d . . .
H105 H 0.6502(11) 0.9890(11) 0.2639(8) 0.015(4) Uiso 1 1 d . . .
H106 H 0.5537(12) 0.8945(11) 0.1971(8) 0.024(4) Uiso 1 1 d . . .
H107 H 0.5823(11) 0.8667(10) 0.2818(8) 0.018(4) Uiso 1 1 d . . .
H108 H 0.4785(12) 0.9794(11) 0.2781(8) 0.019(4) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0307(12) . ?
Mg1 N1 2.0851(12) . ?
Mg1 N6 2.1212(12) . ?
Mg1 B2 2.5379(16) . ?
Mg1 N3 2.7801(12) . ?
Mg1 C18 2.8602(14) . ?
Mg1 Mg2 3.6234(7) . ?
Mg1 H101 2.391(15) . ?
Mg1 H106 2.211(15) . ?
Mg1 H107 1.977(15) . ?
Mg2 N4 2.0386(12) . ?
Mg2 N5 2.0928(12) . ?
Mg2 N7 2.1304(12) . ?
Mg2 B1 2.5543(16) . ?
Mg2 N3 2.7012(12) . ?
Mg2 C22 2.8367(14) . ?
Mg2 H103 2.220(15) . ?
Mg2 H104 1.970(14) . ?
Mg2 H105 2.387(15) . ?
B1 N6 1.5945(19) . ?
B1 H102 1.121(15) . ?
B1 H103 1.130(16) . ?
B1 H104 1.162(14) . ?
B2 N7 1.5907(19) . ?
B2 H106 1.141(16) . ?
B2 H107 1.169(15) . ?
B2 H108 1.118(15) . ?
N1 C2 1.3226(18) . ?
N1 C6 1.4454(17) . ?
N2 C4 1.3402(18) . ?
N2 C18 1.3944(18) . ?
N3 C18 1.3524(18) . ?
N3 C22 1.3563(18) . ?
N4 C24 1.3422(18) . ?
N4 C22 1.3905(18) . ?
N5 C26 1.3249(17) . ?
N5 C28 1.4482(17) . ?
N6 C40 1.4593(16) . ?
N6 H101 0.890(16) . ?
N7 C52 1.4588(16) . ?
N7 H105 0.875(16) . ?
C1 C2 1.513(2) . ?
C1 H1A 0.946(19) . ?
C1 H1B 0.96(2) . ?
C1 H1C 0.97(2) . ?
C2 C3 1.418(2) . ?
C3 C4 1.387(2) . ?
C3 H3 0.941(16) . ?
C4 C5 1.512(2) . ?
C5 H5A 0.985(18) . ?
C5 H5B 0.960(19) . ?
C5 H5C 0.983(17) . ?
C6 C11 1.400(2) . ?
C6 C7 1.4096(19) . ?
C7 C8 1.393(2) . ?
C7 C12 1.518(2) . ?
C8 C9 1.380(2) . ?
C8 H8 0.952(17) . ?
C9 C10 1.382(2) . ?
C9 H9 0.959(17) . ?
C10 C11 1.396(2) . ?
C10 H10 0.955(17) . ?
C11 C15 1.519(2) . ?
C12 C14 1.519(3) . ?
C12 C13 1.521(2) . ?
C12 H12 0.996(19) . ?
C13 H13A 1.003(19) . ?
C13 H13B 0.99(2) . ?
C13 H13C 1.01(2) . ?
C14 H12A 0.99(2) . ?
C14 H12B 0.96(3) . ?
C14 H12C 0.95(2) . ?
C15 C16 1.527(2) . ?
C15 C17 1.528(2) . ?
C15 H15 0.960(16) . ?
C16 H16A 1.008(18) . ?
C16 H16B 0.986(19) . ?
C16 H16C 0.973(19) . ?
C17 H17A 0.98(2) . ?
C17 H17B 1.02(2) . ?
C17 H17C 0.983(19) . ?
C18 C19 1.3975(19) . ?
C19 C20 1.382(2) . ?
C19 H19 0.953(17) . ?
C20 C21 1.379(2) . ?
C20 H20 0.952(17) . ?
C21 C22 1.3992(19) . ?
C21 H21 0.963(16) . ?
C23 C24 1.5123(19) . ?
C23 H23A 0.989(17) . ?
C23 H23B 0.982(17) . ?
C23 H23C 0.976(18) . ?
C24 C25 1.384(2) . ?
C25 C26 1.416(2) . ?
C25 H25 0.953(16) . ?
C26 C27 1.511(2) . ?
C27 H27A 0.99(2) . ?
C27 H27B 0.95(2) . ?
C27 H27C 0.95(2) . ?
C28 C29 1.4042(19) . ?
C28 C33 1.4131(19) . ?
C29 C30 1.396(2) . ?
C29 C37 1.5205(19) . ?
C30 C31 1.380(2) . ?
C30 H30 0.966(17) . ?
C31 C32 1.383(2) . ?
C31 H31 0.939(17) . ?
C32 C33 1.391(2) . ?
C32 H32 0.969(16) . ?
C33 C34 1.5202(19) . ?
C34 C36 1.526(2) . ?
C34 C35 1.530(2) . ?
C34 H34 0.976(16) . ?
C35 H35A 0.990(18) . ?
C35 H35B 0.976(18) . ?
C35 H35C 1.004(19) . ?
C36 H36A 0.992(18) . ?
C36 H36B 0.975(18) . ?
C36 H36C 0.980(18) . ?
C37 C38 1.526(2) . ?
C37 C39 1.533(2) . ?
C37 H37 0.967(16) . ?
C38 H38A 0.97(2) . ?
C38 H38B 0.98(2) . ?
C38 H38C 1.02(2) . ?
C39 H39A 0.985(19) . ?
C39 H39B 0.966(19) . ?
C39 H39C 1.014(19) . ?
C40 C45 1.4019(19) . ?
C40 C41 1.4093(19) . ?
C41 C42 1.395(2) . ?
C41 C46 1.522(2) . ?
C42 C43 1.375(2) . ?
C42 H42 0.951(17) . ?
C43 C44 1.377(2) . ?
C43 H43 0.959(17) . ?
C44 C45 1.3978(19) . ?
C44 H44 0.972(16) . ?
C45 C49 1.5127(19) . ?
C46 C48 1.524(2) . ?
C46 C47 1.532(2) . ?
C46 H46 0.989(17) . ?
C47 H47A 1.02(2) . ?
C47 H47B 1.08(2) . ?
C47 H47C 1.12(2) . ?
C48 H48A 1.00(3) . ?
C48 H48B 1.04(2) . ?
C48 H48C 1.08(2) . ?
C49 C50 1.524(2) . ?
C49 C51 1.528(2) . ?
C49 H49 0.972(15) . ?
C50 H50A 0.999(18) . ?
C50 H50B 0.976(18) . ?
C50 H50C 0.994(18) . ?
C51 H51A 0.977(19) . ?
C51 H51B 0.997(19) . ?
C51 H51C 1.003(18) . ?
C52 C57 1.4043(19) . ?
C52 C53 1.4114(19) . ?
C53 C54 1.3919(19) . ?
C53 C58 1.528(2) . ?
C54 C55 1.378(2) . ?
C54 H54 0.964(16) . ?
C55 C56 1.378(2) . ?
C55 H55 0.955(17) . ?
C56 C57 1.3955(19) . ?
C56 H56 0.961(16) . ?
C57 C61 1.5178(19) . ?
C58 C59 1.515(2) . ?
C58 C60 1.536(2) . ?
C58 H58 0.980(16) . ?
C59 H59A 0.99(2) . ?
C59 H59B 1.05(2) . ?
C59 H59C 1.027(19) . ?
C60 H60A 0.94(2) . ?
C60 H60B 1.004(19) . ?
C60 H60C 0.98(2) . ?
C61 C62 1.525(2) . ?
C61 C63 1.528(2) . ?
C61 H61 0.979(16) . ?
C62 H62A 0.962(18) . ?
C62 H62B 0.985(18) . ?
C62 H62C 0.993(19) . ?
C63 H63A 0.974(19) . ?
C63 H63B 0.98(2) . ?
C63 H63C 0.99(2) . ?
C64 C69 1.367(4) . ?
C64 C65 1.388(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.361(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.368(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.371(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.371(3) . ?
C70 C75 1.374(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.374(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.367(3) . ?
C76 C81 1.378(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.377(2) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.351(4) . ?
C82 C84 1.393(4) 2_665 ?
C82 H82 0.9500 . ?
C83 C84 1.360(4) . ?
C83 H83 0.9500 . ?
C84 C82 1.393(4) 2_665 ?
C84 H84 0.9500 . ?

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
_geom_angle_publ_flag
N2 Mg1 N1 92.76(5) . . ?
N2 Mg1 N6 137.09(5) . . ?
N1 Mg1 N6 108.71(5) . . ?
N2 Mg1 B2 102.31(5) . . ?
N1 Mg1 B2 104.97(5) . . ?
N6 Mg1 B2 107.02(5) . . ?
N2 Mg1 N3 54.02(4) . . ?
N1 Mg1 N3 146.78(4) . . ?
N6 Mg1 N3 98.15(4) . . ?
B2 Mg1 N3 84.71(4) . . ?
N2 Mg1 C18 26.89(4) . . ?
N1 Mg1 C18 119.28(5) . . ?
N6 Mg1 C18 116.90(4) . . ?
B2 Mg1 C18 97.89(5) . . ?
N3 Mg1 C18 27.70(4) . . ?
N2 Mg1 Mg2 98.85(4) . . ?
N1 Mg1 Mg2 159.23(4) . . ?
N6 Mg1 Mg2 73.81(3) . . ?
B2 Mg1 Mg2 55.80(4) . . ?
N3 Mg1 Mg2 47.69(3) . . ?
C18 Mg1 Mg2 74.74(3) . . ?
N2 Mg1 H101 157.3(4) . . ?
N1 Mg1 H101 93.6(4) . . ?
N6 Mg1 H101 21.7(4) . . ?
B2 Mg1 H101 97.0(4) . . ?
N3 Mg1 H101 117.0(4) . . ?
C18 Mg1 H101 138.4(4) . . ?
Mg2 Mg1 H101 82.2(4) . . ?
N2 Mg1 H106 75.7(4) . . ?
N1 Mg1 H106 104.4(4) . . ?
N6 Mg1 H106 129.9(4) . . ?
B2 Mg1 H106 26.7(4) . . ?
N3 Mg1 H106 70.3(4) . . ?
C18 Mg1 H106 75.0(4) . . ?
Mg2 Mg1 H106 62.6(4) . . ?
H101 Mg1 H106 123.4(6) . . ?
N2 Mg1 H107 128.7(4) . . ?
N1 Mg1 H107 101.5(4) . . ?
N6 Mg1 H107 83.8(4) . . ?
B2 Mg1 H107 26.5(4) . . ?
N3 Mg1 H107 100.5(4) . . ?
C18 Mg1 H107 120.6(4) . . ?
Mg2 Mg1 H107 57.9(4) . . ?
H101 Mg1 H107 71.0(6) . . ?
H106 Mg1 H107 53.1(6) . . ?
N4 Mg2 N5 92.27(5) . . ?
N4 Mg2 N7 138.48(5) . . ?
N5 Mg2 N7 106.40(5) . . ?
N4 Mg2 B1 103.31(5) . . ?
N5 Mg2 B1 105.49(5) . . ?
N7 Mg2 B1 106.67(5) . . ?
N4 Mg2 N3 55.25(4) . . ?
N5 Mg2 N3 147.48(4) . . ?
N7 Mg2 N3 98.93(4) . . ?
B1 Mg2 N3 85.87(5) . . ?
N4 Mg2 C22 27.39(4) . . ?
N5 Mg2 C22 119.30(4) . . ?
N7 Mg2 C22 118.77(5) . . ?
B1 Mg2 C22 98.34(5) . . ?
N3 Mg2 C22 28.22(4) . . ?
N4 Mg2 Mg1 101.75(4) . . ?
N5 Mg2 Mg1 158.56(4) . . ?
N7 Mg2 Mg1 73.44(3) . . ?
B1 Mg2 Mg1 55.71(4) . . ?
N3 Mg2 Mg1 49.56(3) . . ?
C22 Mg2 Mg1 76.90(3) . . ?
N4 Mg2 H103 77.1(4) . . ?
N5 Mg2 H103 106.0(4) . . ?
N7 Mg2 H103 129.2(4) . . ?
B1 Mg2 H103 26.2(4) . . ?
N3 Mg2 H103 71.2(4) . . ?
C22 Mg2 H103 75.4(4) . . ?
Mg1 Mg2 H103 62.4(4) . . ?
N4 Mg2 H104 129.2(4) . . ?
N5 Mg2 H104 101.1(4) . . ?
N7 Mg2 H104 83.9(4) . . ?
B1 Mg2 H104 25.9(4) . . ?
N3 Mg2 H104 101.5(4) . . ?
C22 Mg2 H104 121.0(4) . . ?
Mg1 Mg2 H104 57.4(4) . . ?
H103 Mg2 H104 52.1(6) . . ?
N4 Mg2 H105 157.8(4) . . ?
N5 Mg2 H105 91.6(4) . . ?
N7 Mg2 H105 21.4(4) . . ?
B1 Mg2 H105 96.7(4) . . ?
N3 Mg2 H105 117.7(4) . . ?
C22 Mg2 H105 140.0(4) . . ?
Mg1 Mg2 H105 81.6(4) . . ?
H103 Mg2 H105 122.6(5) . . ?
H104 Mg2 H105 71.2(6) . . ?
N6 B1 Mg2 121.65(9) . . ?
N6 B1 H102 112.5(8) . . ?
Mg2 B1 H102 124.9(8) . . ?
N6 B1 H103 110.1(8) . . ?
Mg2 B1 H103 60.1(8) . . ?
H102 B1 H103 110.7(11) . . ?
N6 B1 H104 107.5(7) . . ?
Mg2 B1 H104 47.7(7) . . ?
H102 B1 H104 108.0(11) . . ?
H103 B1 H104 107.9(11) . . ?
N7 B2 Mg1 122.15(9) . . ?
N7 B2 H106 110.0(8) . . ?
Mg1 B2 H106 60.5(8) . . ?
N7 B2 H107 107.5(7) . . ?
Mg1 B2 H107 48.9(7) . . ?
H106 B2 H107 109.4(11) . . ?
N7 B2 H108 111.4(8) . . ?
Mg1 B2 H108 125.5(8) . . ?
H106 B2 H108 110.9(11) . . ?
H107 B2 H108 107.5(10) . . ?
C2 N1 C6 117.87(11) . . ?
C2 N1 Mg1 119.53(9) . . ?
C6 N1 Mg1 122.23(9) . . ?
C4 N2 C18 123.20(11) . . ?
C4 N2 Mg1 120.74(9) . . ?
C18 N2 Mg1 111.90(9) . . ?
C18 N3 C22 119.52(11) . . ?
C18 N3 Mg2 157.06(9) . . ?
C22 N3 Mg2 81.45(8) . . ?
C18 N3 Mg1 79.44(8) . . ?
C22 N3 Mg1 157.09(9) . . ?
Mg2 N3 Mg1 82.75(3) . . ?
C24 N4 C22 124.17(12) . . ?
C24 N4 Mg2 121.67(9) . . ?
C22 N4 Mg2 110.20(9) . . ?
C26 N5 C28 116.93(11) . . ?
C26 N5 Mg2 119.39(9) . . ?
C28 N5 Mg2 123.21(8) . . ?
C40 N6 B1 108.65(10) . . ?
C40 N6 Mg1 129.64(9) . . ?
B1 N6 Mg1 108.83(8) . . ?
C40 N6 H101 103.5(10) . . ?
B1 N6 H101 106.8(10) . . ?
Mg1 N6 H101 96.5(10) . . ?
C52 N7 B2 108.65(10) . . ?
C52 N7 Mg2 130.15(8) . . ?
B2 N7 Mg2 108.61(8) . . ?
C52 N7 H105 103.8(10) . . ?
B2 N7 H105 106.5(10) . . ?
Mg2 N7 H105 96.0(10) . . ?
C2 C1 H1A 114.3(11) . . ?
C2 C1 H1B 110.1(12) . . ?
H1A C1 H1B 107.9(16) . . ?
C2 C1 H1C 108.9(12) . . ?
H1A C1 H1C 109.2(16) . . ?
H1B C1 H1C 106.2(17) . . ?
N1 C2 C3 124.21(13) . . ?
N1 C2 C1 121.64(13) . . ?
C3 C2 C1 114.10(13) . . ?
C4 C3 C2 131.36(13) . . ?
C4 C3 H3 116.7(9) . . ?
C2 C3 H3 111.9(9) . . ?
N2 C4 C3 122.47(13) . . ?
N2 C4 C5 122.12(13) . . ?
C3 C4 C5 115.35(13) . . ?
C4 C5 H5A 112.8(10) . . ?
C4 C5 H5B 110.8(10) . . ?
H5A C5 H5B 107.7(14) . . ?
C4 C5 H5C 109.1(10) . . ?
H5A C5 H5C 110.1(14) . . ?
H5B C5 H5C 106.0(14) . . ?
C11 C6 C7 120.74(12) . . ?
C11 C6 N1 120.82(12) . . ?
C7 C6 N1 118.44(12) . . ?
C8 C7 C6 118.37(13) . . ?
C8 C7 C12 120.04(13) . . ?
C6 C7 C12 121.58(13) . . ?
C9 C8 C7 121.45(14) . . ?
C9 C8 H8 119.5(10) . . ?
C7 C8 H8 119.1(10) . . ?
C8 C9 C10 119.57(14) . . ?
C8 C9 H9 119.8(10) . . ?
C10 C9 H9 120.6(10) . . ?
C9 C10 C11 121.23(15) . . ?
C9 C10 H10 119.2(10) . . ?
C11 C10 H10 119.5(10) . . ?
C10 C11 C6 118.58(13) . . ?
C10 C11 C15 118.96(13) . . ?
C6 C11 C15 122.46(12) . . ?
C7 C12 C14 111.72(16) . . ?
C7 C12 C13 113.14(15) . . ?
C14 C12 C13 109.39(15) . . ?
C7 C12 H12 106.3(11) . . ?
C14 C12 H12 108.3(11) . . ?
C13 C12 H12 107.8(11) . . ?
C12 C13 H13A 112.7(10) . . ?
C12 C13 H13B 109.6(12) . . ?
H13A C13 H13B 106.8(16) . . ?
C12 C13 H13C 111.6(13) . . ?
H13A C13 H13C 107.6(16) . . ?
H13B C13 H13C 108.4(17) . . ?
C12 C14 H12A 109.8(14) . . ?
C12 C14 H12B 110.7(16) . . ?
H12A C14 H12B 110(2) . . ?
C12 C14 H12C 110.2(14) . . ?
H12A C14 H12C 107.9(19) . . ?
H12B C14 H12C 109(2) . . ?
C11 C15 C16 112.04(13) . . ?
C11 C15 C17 111.32(13) . . ?
C16 C15 C17 110.55(14) . . ?
C11 C15 H15 108.9(9) . . ?
C16 C15 H15 107.8(9) . . ?
C17 C15 H15 106.0(9) . . ?
C15 C16 H16A 111.6(10) . . ?
C15 C16 H16B 109.5(11) . . ?
H16A C16 H16B 110.1(14) . . ?
C15 C16 H16C 111.1(10) . . ?
H16A C16 H16C 106.3(15) . . ?
H16B C16 H16C 108.2(15) . . ?
C15 C17 H17A 111.4(11) . . ?
C15 C17 H17B 111.2(11) . . ?
H17A C17 H17B 109.1(15) . . ?
C15 C17 H17C 111.3(11) . . ?
H17A C17 H17C 105.0(15) . . ?
H17B C17 H17C 108.5(15) . . ?
N3 C18 N2 112.54(11) . . ?
N3 C18 C19 121.47(13) . . ?
N2 C18 C19 125.73(13) . . ?
N3 C18 Mg1 72.86(7) . . ?
N2 C18 Mg1 41.20(6) . . ?
C19 C18 Mg1 159.00(10) . . ?
C20 C19 C18 118.41(14) . . ?
C20 C19 H19 120.5(9) . . ?
C18 C19 H19 121.1(9) . . ?
C21 C20 C19 120.36(13) . . ?
C21 C20 H20 119.9(10) . . ?
C19 C20 H20 119.7(10) . . ?
C20 C21 C22 118.71(13) . . ?
C20 C21 H21 121.3(9) . . ?
C22 C21 H21 120.0(9) . . ?
N3 C22 N4 111.82(11) . . ?
N3 C22 C21 121.02(13) . . ?
N4 C22 C21 126.97(13) . . ?
N3 C22 Mg2 70.33(7) . . ?
N4 C22 Mg2 42.41(6) . . ?
C21 C22 Mg2 163.33(10) . . ?
C24 C23 H23A 110.1(10) . . ?
C24 C23 H23B 111.3(9) . . ?
H23A C23 H23B 109.3(13) . . ?
C24 C23 H23C 109.4(10) . . ?
H23A C23 H23C 106.4(14) . . ?
H23B C23 H23C 110.3(14) . . ?
N4 C24 C25 122.08(13) . . ?
N4 C24 C23 122.55(13) . . ?
C25 C24 C23 115.32(13) . . ?
C24 C25 C26 131.39(13) . . ?
C24 C25 H25 116.3(9) . . ?
C26 C25 H25 112.4(9) . . ?
N5 C26 C25 124.79(13) . . ?
N5 C26 C27 120.79(13) . . ?
C25 C26 C27 114.40(12) . . ?
C26 C27 H27A 108.6(13) . . ?
C26 C27 H27B 114.0(13) . . ?
H27A C27 H27B 108.0(18) . . ?
C26 C27 H27C 113.7(13) . . ?
H27A C27 H27C 104.8(18) . . ?
H27B C27 H27C 107.2(18) . . ?
C29 C28 C33 120.62(12) . . ?
C29 C28 N5 121.08(12) . . ?
C33 C28 N5 118.29(12) . . ?
C30 C29 C28 118.29(13) . . ?
C30 C29 C37 118.77(12) . . ?
C28 C29 C37 122.93(12) . . ?
C31 C30 C29 121.57(14) . . ?
C31 C30 H30 119.5(10) . . ?
C29 C30 H30 119.0(10) . . ?
C30 C31 C32 119.58(14) . . ?
C30 C31 H31 120.3(9) . . ?
C32 C31 H31 120.1(9) . . ?
C31 C32 C33 121.29(13) . . ?
C31 C32 H32 119.9(9) . . ?
C33 C32 H32 118.8(9) . . ?
C32 C33 C28 118.54(13) . . ?
C32 C33 C34 120.41(12) . . ?
C28 C33 C34 121.04(12) . . ?
C33 C34 C36 112.70(12) . . ?
C33 C34 C35 112.43(12) . . ?
C36 C34 C35 109.38(12) . . ?
C33 C34 H34 105.8(9) . . ?
C36 C34 H34 107.4(9) . . ?
C35 C34 H34 108.9(9) . . ?
C34 C35 H35A 111.1(10) . . ?
C34 C35 H35B 111.9(10) . . ?
H35A C35 H35B 108.1(14) . . ?
C34 C35 H35C 109.7(10) . . ?
H35A C35 H35C 108.9(14) . . ?
H35B C35 H35C 107.0(14) . . ?
C34 C36 H36A 109.0(10) . . ?
C34 C36 H36B 111.5(10) . . ?
H36A C36 H36B 105.9(14) . . ?
C34 C36 H36C 111.7(10) . . ?
H36A C36 H36C 109.2(14) . . ?
H36B C36 H36C 109.4(14) . . ?
C29 C37 C38 112.64(13) . . ?
C29 C37 C39 110.16(12) . . ?
C38 C37 C39 109.63(14) . . ?
C29 C37 H37 108.0(9) . . ?
C38 C37 H37 107.7(9) . . ?
C39 C37 H37 108.5(9) . . ?
C37 C38 H38A 109.4(12) . . ?
C37 C38 H38B 110.1(12) . . ?
H38A C38 H38B 110.5(16) . . ?
C37 C38 H38C 111.7(12) . . ?
H38A C38 H38C 108.2(16) . . ?
H38B C38 H38C 106.8(17) . . ?
C37 C39 H39A 109.8(11) . . ?
C37 C39 H39B 109.5(11) . . ?
H39A C39 H39B 109.9(15) . . ?
C37 C39 H39C 111.9(10) . . ?
H39A C39 H39C 106.8(15) . . ?
H39B C39 H39C 108.9(15) . . ?
C45 C40 C41 119.99(12) . . ?
C45 C40 N6 119.93(12) . . ?
C41 C40 N6 119.92(12) . . ?
C42 C41 C40 118.78(13) . . ?
C42 C41 C46 117.77(13) . . ?
C40 C41 C46 123.39(12) . . ?
C43 C42 C41 121.53(14) . . ?
C43 C42 H42 118.7(10) . . ?
C41 C42 H42 119.8(10) . . ?
C42 C43 C44 119.34(13) . . ?
C42 C43 H43 120.8(10) . . ?
C44 C43 H43 119.8(10) . . ?
C43 C44 C45 121.52(14) . . ?
C43 C44 H44 120.6(9) . . ?
C45 C44 H44 117.8(9) . . ?
C44 C45 C40 118.79(13) . . ?
C44 C45 C49 118.42(13) . . ?
C40 C45 C49 122.76(12) . . ?
C41 C46 C48 111.10(14) . . ?
C41 C46 C47 111.30(14) . . ?
C48 C46 C47 109.07(15) . . ?
C41 C46 H46 111.8(10) . . ?
C48 C46 H46 106.7(10) . . ?
C47 C46 H46 106.6(10) . . ?
C46 C47 H47A 107.7(12) . . ?
C46 C47 H47B 108.0(11) . . ?
H47A C47 H47B 101.3(16) . . ?
C46 C47 H47C 110.8(12) . . ?
H47A C47 H47C 116.0(17) . . ?
H47B C47 H47C 112.3(16) . . ?
C46 C48 H48A 95.3(14) . . ?
C46 C48 H48B 110.3(12) . . ?
H48A C48 H48B 100.9(18) . . ?
C46 C48 H48C 111.1(12) . . ?
H48A C48 H48C 128.2(19) . . ?
H48B C48 H48C 109.6(17) . . ?
C45 C49 C50 112.43(12) . . ?
C45 C49 C51 111.52(13) . . ?
C50 C49 C51 110.78(13) . . ?
C45 C49 H49 108.3(9) . . ?
C50 C49 H49 108.2(9) . . ?
C51 C49 H49 105.3(9) . . ?
C49 C50 H50A 113.6(10) . . ?
C49 C50 H50B 110.9(11) . . ?
H50A C50 H50B 107.5(14) . . ?
C49 C50 H50C 111.9(10) . . ?
H50A C50 H50C 106.0(14) . . ?
H50B C50 H50C 106.5(14) . . ?
C49 C51 H51A 112.6(10) . . ?
C49 C51 H51B 110.9(10) . . ?
H51A C51 H51B 105.7(14) . . ?
C49 C51 H51C 111.0(10) . . ?
H51A C51 H51C 108.6(14) . . ?
H51B C51 H51C 107.9(14) . . ?
C57 C52 C53 120.31(12) . . ?
C57 C52 N7 120.48(12) . . ?
C53 C52 N7 119.10(11) . . ?
C54 C53 C52 118.58(13) . . ?
C54 C53 C58 118.15(12) . . ?
C52 C53 C58 123.27(12) . . ?
C55 C54 C53 121.51(14) . . ?
C55 C54 H54 119.4(9) . . ?
C53 C54 H54 119.1(9) . . ?
C54 C55 C56 119.37(13) . . ?
C54 C55 H55 121.6(10) . . ?
C56 C55 H55 119.0(10) . . ?
C55 C56 C57 121.70(13) . . ?
C55 C56 H56 120.3(9) . . ?
C57 C56 H56 118.0(9) . . ?
C56 C57 C52 118.40(13) . . ?
C56 C57 C61 117.99(12) . . ?
C52 C57 C61 123.53(12) . . ?
C59 C58 C53 111.33(13) . . ?
C59 C58 C60 111.04(14) . . ?
C53 C58 C60 111.94(13) . . ?
C59 C58 H58 107.5(9) . . ?
C53 C58 H58 109.4(9) . . ?
C60 C58 H58 105.3(9) . . ?
C58 C59 H59A 110.5(13) . . ?
C58 C59 H59B 109.0(12) . . ?
H59A C59 H59B 108.8(17) . . ?
C58 C59 H59C 109.4(11) . . ?
H59A C59 H59C 111.4(16) . . ?
H59B C59 H59C 107.7(15) . . ?
C58 C60 H60A 111.7(12) . . ?
C58 C60 H60B 110.6(11) . . ?
H60A C60 H60B 105.2(16) . . ?
C58 C60 H60C 112.2(12) . . ?
H60A C60 H60C 108.0(17) . . ?
H60B C60 H60C 108.9(16) . . ?
C57 C61 C62 110.65(12) . . ?
C57 C61 C63 113.90(12) . . ?
C62 C61 C63 109.65(12) . . ?
C57 C61 H61 108.5(9) . . ?
C62 C61 H61 105.9(9) . . ?
C63 C61 H61 107.9(9) . . ?
C61 C62 H62A 112.3(11) . . ?
C61 C62 H62B 109.2(10) . . ?
H62A C62 H62B 109.9(14) . . ?
C61 C62 H62C 110.6(10) . . ?
H62A C62 H62C 107.5(15) . . ?
H62B C62 H62C 107.4(14) . . ?
C61 C63 H63A 110.9(11) . . ?
C61 C63 H63B 111.7(11) . . ?
H63A C63 H63B 106.4(15) . . ?
C61 C63 H63C 111.1(11) . . ?
H63A C63 H63C 107.1(15) . . ?
H63B C63 H63C 109.4(16) . . ?
C69 C64 C65 119.8(2) . . ?
C69 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 119.5(2) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C67 C66 C65 119.7(2) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.0(2) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C69 119.6(2) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C64 C69 C68 120.4(2) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C71 C70 C75 119.99(18) . . ?
C71 C70 H70 120.0 . . ?
C75 C70 H70 120.0 . . ?
C72 C71 C70 120.20(18) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 120.1(2) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 119.71(19) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.04(18) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C70 C75 C74 119.95(18) . . ?
C70 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C81 120.02(16) . . ?
C77 C76 H76 120.0 . . ?
C81 C76 H76 120.0 . . ?
C76 C77 C78 120.18(16) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C79 C78 C77 120.02(17) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 119.66(16) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C79 C80 C81 120.20(16) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C76 119.89(16) . . ?
C80 C81 H81 120.1 . . ?
C76 C81 H81 120.1 . . ?
C83 C82 C84 119.1(3) . 2_665 ?
C83 C82 H82 120.5 . . ?
C84 C82 H82 120.5 2_665 . ?
C82 C83 C84 120.0(3) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C82 120.9(3) . 2_665 ?
C83 C84 H84 119.5 . . ?
C82 C84 H84 119.5 2_665 . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 992445'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_hasj260

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[(PYR-nacnac)(MgH)2]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H106 Mg4 N10'
_chemical_formula_sum            'C78 H106 Mg4 N10'
_chemical_formula_weight         1280.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.0463(16)
_cell_length_b                   15.4013(10)
_cell_length_c                   22.4206(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.909(4)
_cell_angle_gamma                90.00
_cell_volume                     8059.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_process_details   
;
BRUKER AXS SMART APEX 2 Vers. 1.0-27
R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83576
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.87
_diffrn_reflns_theta_max         25.78
_reflns_number_total             15303
_reflns_number_gt                8794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15303
_refine_ls_number_parameters     1228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.15740(3) 0.41480(4) 0.13916(3) 0.02183(18) Uani 1 1 d . . .
Mg2 Mg 0.31668(3) 0.52490(4) 0.12154(3) 0.02105(18) Uani 1 1 d . . .
Mg3 Mg 0.23863(3) 0.57285(4) 0.22484(3) 0.02427(19) Uani 1 1 d . . .
Mg4 Mg 0.30059(3) 0.32665(4) 0.18615(3) 0.01878(17) Uani 1 1 d . . .
N1 N 0.09034(8) 0.35318(11) 0.16966(8) 0.0240(4) Uani 1 1 d . . .
N2 N 0.09874(8) 0.43174(11) 0.05666(8) 0.0238(4) Uani 1 1 d . . .
N3 N 0.18194(8) 0.48545(11) 0.04259(8) 0.0221(4) Uani 1 1 d . . .
N4 N 0.27290(8) 0.52511(11) 0.03198(8) 0.0228(4) Uani 1 1 d . . .
N5 N 0.38476(7) 0.58653(11) 0.09855(8) 0.0211(4) Uani 1 1 d . . .
N6 N 0.22019(8) 0.68943(11) 0.26034(8) 0.0243(4) Uani 1 1 d . . .
N7 N 0.26927(8) 0.52403(11) 0.31106(9) 0.0280(5) Uani 1 1 d . . .
N8 N 0.31590(7) 0.39774(11) 0.29116(8) 0.0197(4) Uani 1 1 d . . .
N9 N 0.34982(7) 0.27118(11) 0.26440(8) 0.0189(4) Uani 1 1 d . . .
N10 N 0.32175(7) 0.21524(11) 0.13907(8) 0.0196(4) Uani 1 1 d . . .
C1 C 0.00476(13) 0.2609(2) 0.15918(16) 0.0398(7) Uani 1 1 d . . .
C2 C 0.04481(10) 0.31730(14) 0.13331(11) 0.0265(5) Uani 1 1 d . . .
C3 C 0.02958(10) 0.32722(16) 0.06843(11) 0.0289(6) Uani 1 1 d . . .
C4 C 0.05322(9) 0.38202(15) 0.03215(11) 0.0281(6) Uani 1 1 d . . .
C5 C 0.02688(13) 0.3783(2) -0.03629(12) 0.0384(7) Uani 1 1 d . . .
C6 C 0.09352(9) 0.34835(15) 0.23466(10) 0.0269(6) Uani 1 1 d . . .
C7 C 0.12089(10) 0.27867(16) 0.27013(11) 0.0323(6) Uani 1 1 d . . .
C8 C 0.11871(12) 0.2752(2) 0.33155(13) 0.0447(7) Uani 1 1 d . . .
C9 C 0.09198(13) 0.3389(2) 0.35707(14) 0.0544(8) Uani 1 1 d . . .
C10 C 0.06778(12) 0.4093(2) 0.32270(13) 0.0499(8) Uani 1 1 d . . .
C11 C 0.06831(10) 0.41642(17) 0.26068(11) 0.0377(6) Uani 1 1 d . . .
C12 C 0.15180(10) 0.20809(16) 0.24342(13) 0.0371(6) Uani 1 1 d . . .
C13 C 0.21568(12) 0.2067(2) 0.27603(16) 0.0453(8) Uani 1 1 d . . .
C14 C 0.12679(15) 0.1175(2) 0.2480(2) 0.0634(10) Uani 1 1 d . . .
C15 C 0.04038(14) 0.49303(19) 0.22303(14) 0.0493(8) Uani 1 1 d . . .
C16 C -0.02243(16) 0.4795(3) 0.19797(18) 0.0665(10) Uani 1 1 d . . .
C17 C 0.05029(18) 0.5796(2) 0.2566(2) 0.0688(11) Uani 1 1 d . . .
C18 C 0.12435(10) 0.48739(14) 0.02207(10) 0.0244(5) Uani 1 1 d . . .
C19 C 0.09646(11) 0.54278(16) -0.02443(11) 0.0313(6) Uani 1 1 d . . .
C20 C 0.12929(11) 0.59624(17) -0.05142(12) 0.0353(6) Uani 1 1 d . . .
C21 C 0.18781(11) 0.59185(17) -0.03341(11) 0.0320(6) Uani 1 1 d . . .
C22 C 0.21331(9) 0.53344(14) 0.01272(10) 0.0241(5) Uani 1 1 d . . .
C23 C 0.27149(13) 0.4679(2) -0.07200(12) 0.0353(6) Uani 1 1 d . . .
C24 C 0.30190(10) 0.50558(14) -0.01033(10) 0.0249(5) Uani 1 1 d . . .
C25 C 0.36096(10) 0.51660(15) -0.00036(10) 0.0254(5) Uani 1 1 d . . .
C26 C 0.39821(9) 0.56354(14) 0.04686(10) 0.0222(5) Uani 1 1 d . . .
C27 C 0.45514(11) 0.5898(2) 0.03499(13) 0.0325(6) Uani 1 1 d . . .
C28 C 0.42120(9) 0.64758(14) 0.13762(10) 0.0231(5) Uani 1 1 d . . .
C29 C 0.45900(9) 0.61904(14) 0.19164(10) 0.0249(5) Uani 1 1 d . . .
C30 C 0.49455(11) 0.67970(16) 0.22878(12) 0.0307(6) Uani 1 1 d . . .
C31 C 0.49262(11) 0.76559(17) 0.21303(13) 0.0360(7) Uani 1 1 d . . .
C32 C 0.45373(12) 0.79431(16) 0.16138(13) 0.0366(7) Uani 1 1 d . . .
C33 C 0.41664(10) 0.73686(15) 0.12231(11) 0.0293(6) Uani 1 1 d . . .
C34 C 0.46264(10) 0.52436(15) 0.21088(11) 0.0262(5) Uani 1 1 d . . .
C35 C 0.52071(12) 0.48493(19) 0.21122(16) 0.0409(7) Uani 1 1 d . . .
C36 C 0.44885(16) 0.5135(2) 0.27315(14) 0.0448(7) Uani 1 1 d . . .
C37 C 0.37163(12) 0.76883(17) 0.06735(13) 0.0384(7) Uani 1 1 d . . .
C38 C 0.31653(15) 0.7905(3) 0.08646(18) 0.0554(9) Uani 1 1 d . . .
C39 C 0.3913(2) 0.8466(2) 0.0350(2) 0.0642(10) Uani 1 1 d . . .
C40 C 0.16905(15) 0.7649(2) 0.32782(15) 0.0431(7) Uani 1 1 d . . .
C41 C 0.19794(10) 0.68638(14) 0.30889(11) 0.0304(6) Uani 1 1 d . . .
C42 C 0.20052(12) 0.61211(16) 0.34560(12) 0.0406(7) Uani 1 1 d . . .
C43 C 0.23705(11) 0.54112(16) 0.35086(12) 0.0379(7) Uani 1 1 d . . .
C44 C 0.2372(2) 0.4796(3) 0.4036(2) 0.0655(12) Uani 1 1 d . . .
C45 C 0.22726(10) 0.77415(14) 0.23618(10) 0.0246(5) Uani 1 1 d . . .
C46 C 0.27734(10) 0.82041(15) 0.26285(11) 0.0300(6) Uani 1 1 d . A .
C47 C 0.28292(13) 0.90324(17) 0.24137(14) 0.0418(7) Uani 1 1 d . . .
C48 C 0.24150(14) 0.93949(18) 0.19491(15) 0.0477(8) Uani 1 1 d . . .
C49 C 0.19364(13) 0.89229(17) 0.16774(14) 0.0446(7) Uani 1 1 d . . .
C50 C 0.18503(10) 0.80806(15) 0.18770(11) 0.0318(6) Uani 1 1 d . . .
C51 C 0.32441(11) 0.78054(19) 0.31245(12) 0.0381(7) Uani 1 1 d . . .
C52A C 0.3683(3) 0.7338(6) 0.2890(3) 0.043(2) Uiso 0.517(15) 1 d P A 1
H52A H 0.3978 0.7113 0.3236 0.064 Uiso 0.517(15) 1 calc PR A 1
H52B H 0.3859 0.7736 0.2648 0.064 Uiso 0.517(15) 1 calc PR A 1
H52C H 0.3504 0.6854 0.2629 0.064 Uiso 0.517(15) 1 calc PR A 1
C53A C 0.3553(3) 0.8518(5) 0.3608(3) 0.051(2) Uiso 0.517(15) 1 d P A 1
H53A H 0.3822 0.8232 0.3949 0.077 Uiso 0.517(15) 1 calc PR A 1
H53B H 0.3265 0.8835 0.3766 0.077 Uiso 0.517(15) 1 calc PR A 1
H53C H 0.3762 0.8925 0.3406 0.077 Uiso 0.517(15) 1 calc PR A 1
C52B C 0.3792(3) 0.7700(7) 0.2861(3) 0.053(2) Uiso 0.483(15) 1 d P A 2
H52D H 0.4086 0.7376 0.3155 0.079 Uiso 0.483(15) 1 calc PR A 2
H52E H 0.3941 0.8275 0.2794 0.079 Uiso 0.483(15) 1 calc PR A 2
H52F H 0.3690 0.7385 0.2471 0.079 Uiso 0.483(15) 1 calc PR A 2
C53B C 0.3376(4) 0.8234(7) 0.3730(4) 0.067(3) Uiso 0.483(15) 1 d P A 2
H53D H 0.3742 0.8015 0.3978 0.100 Uiso 0.483(15) 1 calc PR A 2
H53E H 0.3071 0.8110 0.3940 0.100 Uiso 0.483(15) 1 calc PR A 2
H53F H 0.3403 0.8863 0.3675 0.100 Uiso 0.483(15) 1 calc PR A 2
C54 C 0.13250(11) 0.75661(18) 0.15696(13) 0.0420(7) Uani 1 1 d . . .
C55 C 0.07683(15) 0.8075(3) 0.1506(2) 0.0635(10) Uani 1 1 d . . .
C56 C 0.13782(17) 0.7216(3) 0.09500(16) 0.0622(10) Uani 1 1 d . . .
C57 C 0.31489(10) 0.46448(14) 0.32901(10) 0.0245(5) Uani 1 1 d . . .
C58 C 0.35764(11) 0.47697(16) 0.38267(11) 0.0322(6) Uani 1 1 d . . .
C59 C 0.40128(11) 0.41682(16) 0.39800(11) 0.0314(6) Uani 1 1 d . . .
C60 C 0.40131(10) 0.34548(15) 0.36147(10) 0.0237(5) Uani 1 1 d . . .
C61 C 0.35738(9) 0.33615(13) 0.30870(9) 0.0191(5) Uani 1 1 d . . .
C62 C 0.38286(13) 0.15173(17) 0.34064(11) 0.0279(6) Uani 1 1 d . . .
C63 C 0.36157(9) 0.18701(14) 0.27590(9) 0.0195(5) Uani 1 1 d . . .
C64 C 0.35370(9) 0.12681(14) 0.22949(10) 0.0213(5) Uani 1 1 d . . .
C65 C 0.33991(9) 0.14049(13) 0.16507(10) 0.0193(5) Uani 1 1 d . . .
C66 C 0.34972(13) 0.06229(16) 0.12789(12) 0.0296(6) Uani 1 1 d . . .
C67 C 0.31480(9) 0.22184(13) 0.07364(10) 0.0215(5) Uani 1 1 d . . .
C68 C 0.25989(10) 0.21222(14) 0.03502(10) 0.0244(5) Uani 1 1 d . . .
C69 C 0.25354(11) 0.22101(16) -0.02787(11) 0.0297(6) Uani 1 1 d . . .
C70 C 0.29970(11) 0.23862(16) -0.05212(12) 0.0347(6) Uani 1 1 d . . .
C71 C 0.35338(12) 0.24788(16) -0.01360(11) 0.0321(6) Uani 1 1 d . . .
C72 C 0.36247(10) 0.23958(14) 0.04977(10) 0.0257(5) Uani 1 1 d . . .
C73 C 0.20879(10) 0.18835(16) 0.06017(11) 0.0290(6) Uani 1 1 d . . .
C74 C 0.19364(15) 0.09229(19) 0.05138(17) 0.0486(8) Uani 1 1 d . . .
C75 C 0.15694(13) 0.2427(2) 0.03253(16) 0.0469(8) Uani 1 1 d . . .
C76 C 0.42331(10) 0.24721(16) 0.08996(11) 0.0292(6) Uani 1 1 d . . .
C77 C 0.44717(13) 0.33783(18) 0.08804(15) 0.0405(7) Uani 1 1 d . . .
C78 C 0.46394(13) 0.1809(2) 0.07159(16) 0.0436(7) Uani 1 1 d . . .
H1A H 0.0219(12) 0.208(2) 0.1720(13) 0.062(9) Uiso 1 1 d . . .
H1B H -0.0296(11) 0.2546(15) 0.1313(12) 0.038(7) Uiso 1 1 d . . .
H1C H -0.0057(13) 0.282(2) 0.1945(16) 0.082(12) Uiso 1 1 d . . .
H3 H -0.0015(9) 0.2958(13) 0.0467(9) 0.018(6) Uiso 1 1 d . . .
H5A H -0.0007(11) 0.4245(17) -0.0481(11) 0.044(8) Uiso 1 1 d . . .
H5B H 0.0106(11) 0.3207(18) -0.0462(12) 0.054(8) Uiso 1 1 d . . .
H5C H 0.0558(10) 0.3817(14) -0.0588(11) 0.034(7) Uiso 1 1 d . . .
H8 H 0.1327(11) 0.2253(17) 0.3530(12) 0.050(8) Uiso 1 1 d . . .
H9 H 0.0884(12) 0.3378(18) 0.4003(14) 0.071(9) Uiso 1 1 d . . .
H10 H 0.0500(12) 0.4578(17) 0.3415(12) 0.057(8) Uiso 1 1 d . . .
H12 H 0.1492(9) 0.2208(14) 0.1975(11) 0.030(6) Uiso 1 1 d . . .
H13A H 0.2320(11) 0.2688(18) 0.2777(12) 0.052(8) Uiso 1 1 d . . .
H13B H 0.2367(10) 0.1620(16) 0.2561(11) 0.039(7) Uiso 1 1 d . . .
H13C H 0.2198(11) 0.1872(18) 0.3169(14) 0.060(9) Uiso 1 1 d . . .
H14A H 0.1341(16) 0.096(3) 0.298(2) 0.128(15) Uiso 1 1 d . . .
H14B H 0.1484(12) 0.0746(18) 0.2230(12) 0.057(8) Uiso 1 1 d . . .
H14C H 0.0894(15) 0.118(2) 0.2232(15) 0.087(12) Uiso 1 1 d . . .
H15 H 0.0566(12) 0.4988(18) 0.1876(14) 0.069(9) Uiso 1 1 d . . .
H16A H -0.0322(17) 0.424(3) 0.175(2) 0.135(17) Uiso 1 1 d . . .
H16B H -0.0434(14) 0.533(2) 0.1762(15) 0.089(11) Uiso 1 1 d . . .
H16C H -0.0427(12) 0.4724(16) 0.2334(14) 0.056(9) Uiso 1 1 d . . .
H17A H 0.0294(16) 0.574(2) 0.2957(18) 0.115(14) Uiso 1 1 d . . .
H17B H 0.0304(14) 0.630(2) 0.2251(16) 0.091(11) Uiso 1 1 d . . .
H17C H 0.0876(15) 0.590(2) 0.2765(15) 0.081(12) Uiso 1 1 d . . .
H19 H 0.0580(10) 0.5435(13) -0.0356(9) 0.021(6) Uiso 1 1 d . . .
H20 H 0.1107(10) 0.6405(16) -0.0818(11) 0.044(7) Uiso 1 1 d . . .
H21 H 0.2099(10) 0.6264(15) -0.0496(11) 0.034(7) Uiso 1 1 d . . .
H23A H 0.2407(11) 0.4282(16) -0.0725(11) 0.041(7) Uiso 1 1 d . . .
H23B H 0.2982(10) 0.4291(14) -0.0893(10) 0.033(6) Uiso 1 1 d . . .
H23C H 0.2573(12) 0.5122(19) -0.1010(14) 0.066(10) Uiso 1 1 d . . .
H25 H 0.3778(9) 0.4965(13) -0.0320(10) 0.023(6) Uiso 1 1 d . . .
H27A H 0.4577(11) 0.6528(18) 0.0281(12) 0.054(8) Uiso 1 1 d . . .
H27B H 0.4635(10) 0.5607(15) -0.0010(11) 0.037(7) Uiso 1 1 d . . .
H27C H 0.4860(10) 0.5783(15) 0.0705(12) 0.038(7) Uiso 1 1 d . . .
H30 H 0.5218(9) 0.6600(14) 0.2658(11) 0.031(7) Uiso 1 1 d . . .
H31 H 0.5190(10) 0.8080(16) 0.2377(11) 0.043(7) Uiso 1 1 d . . .
H32 H 0.4522(10) 0.8554(16) 0.1505(10) 0.038(7) Uiso 1 1 d . . .
H34 H 0.4321(9) 0.4922(13) 0.1781(9) 0.020(6) Uiso 1 1 d . . .
H35A H 0.5311(12) 0.4921(17) 0.1695(14) 0.066(9) Uiso 1 1 d . . .
H35B H 0.5219(10) 0.4204(18) 0.2186(12) 0.052(8) Uiso 1 1 d . . .
H35C H 0.5499(13) 0.5161(18) 0.2416(14) 0.064(9) Uiso 1 1 d . . .
H36A H 0.4786(11) 0.5431(17) 0.3041(12) 0.048(8) Uiso 1 1 d . . .
H36B H 0.4482(11) 0.4512(18) 0.2858(12) 0.053(8) Uiso 1 1 d . . .
H36C H 0.4105(11) 0.5404(16) 0.2740(11) 0.045(8) Uiso 1 1 d . . .
H37 H 0.3617(9) 0.7236(15) 0.0369(11) 0.035(7) Uiso 1 1 d . . .
H38A H 0.3007(12) 0.7413(19) 0.1052(13) 0.062(9) Uiso 1 1 d . . .
H38B H 0.2849(11) 0.8108(16) 0.0512(12) 0.048(8) Uiso 1 1 d . . .
H38C H 0.3221(12) 0.8346(19) 0.1157(14) 0.061(10) Uiso 1 1 d . . .
H39A H 0.3995(14) 0.899(2) 0.0610(16) 0.093(13) Uiso 1 1 d . . .
H39B H 0.3605(13) 0.8538(19) -0.0040(15) 0.067(10) Uiso 1 1 d . . .
H39C H 0.4294(15) 0.833(2) 0.0237(14) 0.084(12) Uiso 1 1 d . . .
H40A H 0.1933(11) 0.8134(18) 0.3376(12) 0.052(9) Uiso 1 1 d . . .
H40B H 0.1503(11) 0.7482(15) 0.3622(13) 0.049(8) Uiso 1 1 d . . .
H40C H 0.1396(13) 0.786(2) 0.2916(15) 0.078(11) Uiso 1 1 d . . .
H42 H 0.1779(10) 0.6161(15) 0.3762(12) 0.046(7) Uiso 1 1 d . . .
H44A H 0.2461(14) 0.418(2) 0.3982(15) 0.093(12) Uiso 1 1 d . . .
H44B H 0.2000(14) 0.4755(18) 0.4095(14) 0.069(10) Uiso 1 1 d . . .
H44C H 0.2602(17) 0.507(3) 0.4405(19) 0.115(18) Uiso 1 1 d . . .
H47 H 0.3145(11) 0.9375(16) 0.2583(11) 0.041(7) Uiso 1 1 d . . .
H48 H 0.2481(12) 0.998(2) 0.1805(14) 0.077(10) Uiso 1 1 d . . .
H49 H 0.1642(11) 0.9162(16) 0.1316(12) 0.048(8) Uiso 1 1 d . . .
H51 H 0.3109(14) 0.728(2) 0.3258(15) 0.085(11) Uiso 1 1 d . . .
H54 H 0.1289(9) 0.7089(15) 0.1825(10) 0.029(7) Uiso 1 1 d . . .
H55A H 0.0706(12) 0.8302(19) 0.1915(15) 0.071(10) Uiso 1 1 d . . .
H55B H 0.0422(15) 0.770(2) 0.1330(15) 0.086(11) Uiso 1 1 d . . .
H55C H 0.0747(13) 0.856(2) 0.1178(16) 0.086(12) Uiso 1 1 d . . .
H56A H 0.1393(12) 0.7709(19) 0.0626(14) 0.064(9) Uiso 1 1 d . . .
H56B H 0.1069(14) 0.684(2) 0.0767(15) 0.076(11) Uiso 1 1 d . . .
H56C H 0.1747(13) 0.6832(19) 0.0993(13) 0.070(9) Uiso 1 1 d . . .
H58 H 0.3581(8) 0.5296(14) 0.4077(10) 0.024(6) Uiso 1 1 d . . .
H59 H 0.4312(10) 0.4248(14) 0.4337(11) 0.037(7) Uiso 1 1 d . . .
H60 H 0.4316(9) 0.3041(13) 0.3725(9) 0.020(6) Uiso 1 1 d . . .
H62A H 0.4241(11) 0.1593(14) 0.3550(10) 0.035(7) Uiso 1 1 d . . .
H62B H 0.3732(9) 0.0895(15) 0.3402(10) 0.032(6) Uiso 1 1 d . . .
H62C H 0.3658(10) 0.1841(15) 0.3714(11) 0.039(7) Uiso 1 1 d . . .
H64 H 0.3620(8) 0.0696(13) 0.2419(9) 0.016(5) Uiso 1 1 d . . .
H66A H 0.3312(11) 0.0662(17) 0.0861(13) 0.053(8) Uiso 1 1 d . . .
H66B H 0.3364(11) 0.0064(17) 0.1449(12) 0.052(8) Uiso 1 1 d . . .
H66C H 0.3893(13) 0.0548(17) 0.1285(12) 0.057(9) Uiso 1 1 d . . .
H69 H 0.2163(9) 0.2129(13) -0.0538(10) 0.022(6) Uiso 1 1 d . . .
H70 H 0.2952(10) 0.2425(15) -0.0939(12) 0.040(7) Uiso 1 1 d . . .
H71 H 0.3873(10) 0.2627(13) -0.0290(10) 0.030(6) Uiso 1 1 d . . .
H73 H 0.2189(10) 0.1996(15) 0.1050(12) 0.045(7) Uiso 1 1 d . . .
H74A H 0.1789(13) 0.0757(19) 0.0018(16) 0.082(10) Uiso 1 1 d . . .
H74B H 0.1571(11) 0.0784(15) 0.0703(11) 0.050(7) Uiso 1 1 d . . .
H74C H 0.2245(13) 0.0564(19) 0.0690(13) 0.064(10) Uiso 1 1 d . . .
H75A H 0.1668(12) 0.309(2) 0.0315(13) 0.073(10) Uiso 1 1 d . . .
H75B H 0.1221(14) 0.2307(19) 0.0559(14) 0.083(10) Uiso 1 1 d . . .
H75C H 0.1420(11) 0.2247(17) -0.0086(14) 0.055(9) Uiso 1 1 d . . .
H76 H 0.4222(9) 0.2334(13) 0.1316(11) 0.030(6) Uiso 1 1 d . . .
H77A H 0.4512(10) 0.3541(16) 0.0452(13) 0.047(8) Uiso 1 1 d . . .
H77B H 0.4886(12) 0.3443(16) 0.1139(12) 0.052(8) Uiso 1 1 d . . .
H77C H 0.4237(10) 0.3792(15) 0.1019(10) 0.032(7) Uiso 1 1 d . . .
H78A H 0.4724(12) 0.2017(19) 0.0301(15) 0.078(10) Uiso 1 1 d . . .
H78B H 0.4464(12) 0.119(2) 0.0690(13) 0.066(9) Uiso 1 1 d . . .
H78C H 0.5006(12) 0.1855(16) 0.1003(13) 0.052(8) Uiso 1 1 d . . .
H101 H 0.2223(9) 0.3491(14) 0.1611(10) 0.040 Uiso 1 1 d . . .
H102 H 0.2872(9) 0.5851(14) 0.1752(10) 0.040 Uiso 1 1 d . . .
H103 H 0.1765(9) 0.5162(14) 0.1830(10) 0.040 Uiso 1 1 d . . .
H104 H 0.3321(9) 0.4172(14) 0.1551(10) 0.040 Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0555(19) . ?
Mg1 N1 2.1208(19) . ?
Mg1 N3 2.6145(19) . ?
Mg1 C18 2.788(2) . ?
Mg1 Mg3 3.4098(10) . ?
Mg1 Mg4 3.6145(10) . ?
Mg1 H101 1.83(2) . ?
Mg1 H103 1.84(2) . ?
Mg2 N4 2.0309(19) . ?
Mg2 N5 2.0621(18) . ?
Mg2 Mg3 3.3943(10) . ?
Mg2 Mg4 3.4409(10) . ?
Mg2 H102 1.79(2) . ?
Mg2 H104 1.82(2) . ?
Mg3 N7 2.040(2) . ?
Mg3 N6 2.0552(18) . ?
Mg3 H102 1.81(2) . ?
Mg3 H103 1.79(2) . ?
Mg4 N9 2.0520(18) . ?
Mg4 N10 2.1391(18) . ?
Mg4 N8 2.5418(18) . ?
Mg4 C61 2.763(2) . ?
Mg4 H101 1.86(2) . ?
Mg4 H104 1.80(2) . ?
N1 C2 1.319(3) . ?
N1 C6 1.443(3) . ?
N2 C4 1.341(3) . ?
N2 C18 1.394(3) . ?
N3 C22 1.344(3) . ?
N3 C18 1.351(3) . ?
N4 C24 1.340(3) . ?
N4 C22 1.400(3) . ?
N5 C26 1.324(3) . ?
N5 C28 1.432(3) . ?
N6 C41 1.324(3) . ?
N6 C45 1.438(3) . ?
N7 C43 1.341(3) . ?
N7 C57 1.412(3) . ?
N8 C57 1.337(3) . ?
N8 C61 1.364(3) . ?
N9 C63 1.339(3) . ?
N9 C61 1.391(3) . ?
N10 C65 1.317(3) . ?
N10 C67 1.440(3) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.93(3) . ?
C1 H1B 0.91(3) . ?
C1 H1C 0.95(3) . ?
C2 C3 1.420(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.92(2) . ?
C4 C5 1.514(3) . ?
C5 H5A 0.97(3) . ?
C5 H5B 0.97(3) . ?
C5 H5C 0.95(2) . ?
C6 C7 1.402(3) . ?
C6 C11 1.406(3) . ?
C7 C8 1.392(4) . ?
C7 C12 1.519(4) . ?
C8 C9 1.371(4) . ?
C8 H8 0.93(3) . ?
C9 C10 1.375(4) . ?
C9 H9 0.99(3) . ?
C10 C11 1.398(4) . ?
C10 H10 1.00(3) . ?
C11 C15 1.511(4) . ?
C12 C14 1.532(4) . ?
C12 C13 1.535(4) . ?
C12 H12 1.03(2) . ?
C13 H13A 1.03(3) . ?
C13 H13B 1.02(2) . ?
C13 H13C 0.95(3) . ?
C14 H14A 1.13(4) . ?
C14 H14B 1.08(3) . ?
C14 H14C 0.94(3) . ?
C15 C16 1.494(5) . ?
C15 C17 1.521(5) . ?
C15 H15 0.97(3) . ?
C16 H16A 1.00(4) . ?
C16 H16B 1.03(4) . ?
C16 H16C 1.03(3) . ?
C17 H17A 1.11(4) . ?
C17 H17B 1.08(3) . ?
C17 H17C 0.91(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.377(3) . ?
C19 H19 0.90(2) . ?
C20 C21 1.369(3) . ?
C20 H20 0.99(2) . ?
C21 C22 1.397(3) . ?
C21 H21 0.89(2) . ?
C23 C24 1.516(3) . ?
C23 H23A 0.96(3) . ?
C23 H23B 1.02(2) . ?
C23 H23C 0.95(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.411(3) . ?
C25 H25 0.95(2) . ?
C26 C27 1.511(3) . ?
C27 H27A 0.99(3) . ?
C27 H27B 0.99(2) . ?
C27 H27C 0.97(3) . ?
C28 C29 1.399(3) . ?
C28 C33 1.415(3) . ?
C29 C30 1.398(3) . ?
C29 C34 1.517(3) . ?
C30 C31 1.367(3) . ?
C30 H30 0.97(2) . ?
C31 C32 1.375(4) . ?
C31 H31 0.98(3) . ?
C32 C33 1.404(3) . ?
C32 H32 0.97(2) . ?
C33 C37 1.514(4) . ?
C34 C36 1.520(3) . ?
C34 C35 1.521(3) . ?
C34 H34 1.03(2) . ?
C35 H35A 1.03(3) . ?
C35 H35B 1.01(3) . ?
C35 H35C 0.98(3) . ?
C36 H36A 0.98(3) . ?
C36 H36B 1.00(3) . ?
C36 H36C 1.02(3) . ?
C37 C38 1.524(4) . ?
C37 C39 1.533(4) . ?
C37 H37 0.96(2) . ?
C38 H38A 0.98(3) . ?
C38 H38B 1.01(3) . ?
C38 H38C 0.93(3) . ?
C39 H39A 0.99(4) . ?
C39 H39B 1.01(3) . ?
C39 H39C 1.03(3) . ?
C40 C41 1.506(3) . ?
C40 H40A 0.94(3) . ?
C40 H40B 1.02(3) . ?
C40 H40C 0.99(3) . ?
C41 C42 1.402(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.97(2) . ?
C43 C44 1.514(4) . ?
C44 H44A 0.99(4) . ?
C44 H44B 0.94(3) . ?
C44 H44C 0.97(4) . ?
C45 C50 1.398(3) . ?
C45 C46 1.403(3) . ?
C46 C47 1.381(3) . ?
C46 C51 1.513(3) . ?
C47 C48 1.375(4) . ?
C47 H47 0.93(3) . ?
C48 C49 1.374(4) . ?
C48 H48 0.98(3) . ?
C49 C50 1.404(3) . ?
C49 H49 1.01(3) . ?
C50 C54 1.510(3) . ?
C51 C53B 1.474(7) . ?
C51 C52A 1.475(6) . ?
C51 C52B 1.576(7) . ?
C51 C53A 1.596(7) . ?
C51 H51 0.95(3) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54 C56 1.524(4) . ?
C54 C55 1.528(4) . ?
C54 H54 0.95(2) . ?
C55 H55A 1.03(3) . ?
C55 H55B 1.01(3) . ?
C55 H55C 1.04(3) . ?
C56 H56A 1.06(3) . ?
C56 H56B 0.96(3) . ?
C56 H56C 1.05(3) . ?
C57 C58 1.395(3) . ?
C58 C59 1.380(3) . ?
C58 H58 0.98(2) . ?
C59 C60 1.370(3) . ?
C59 H59 0.95(2) . ?
C60 C61 1.391(3) . ?
C60 H60 0.95(2) . ?
C62 C63 1.519(3) . ?
C62 H62A 0.97(2) . ?
C62 H62B 0.99(2) . ?
C62 H62C 1.01(2) . ?
C63 C64 1.373(3) . ?
C64 C65 1.418(3) . ?
C64 H64 0.93(2) . ?
C65 C66 1.515(3) . ?
C66 H66A 0.94(3) . ?
C66 H66B 1.02(3) . ?
C66 H66C 0.96(3) . ?
C67 C68 1.402(3) . ?
C67 C72 1.403(3) . ?
C68 C69 1.388(3) . ?
C68 C73 1.515(3) . ?
C69 C70 1.375(3) . ?
C69 H69 0.95(2) . ?
C70 C71 1.377(3) . ?
C70 H70 0.92(2) . ?
C71 C72 1.391(3) . ?
C71 H71 0.99(2) . ?
C72 C76 1.527(3) . ?
C73 C75 1.506(4) . ?
C73 C74 1.525(4) . ?
C73 H73 0.99(3) . ?
C74 H74A 1.11(3) . ?
C74 H74B 1.08(3) . ?
C74 H74C 0.93(3) . ?
C75 H75A 1.04(3) . ?
C75 H75B 1.11(3) . ?
C75 H75C 0.95(3) . ?
C76 C77 1.513(4) . ?
C76 C78 1.536(4) . ?
C76 H76 0.96(2) . ?
C77 H77A 1.02(3) . ?
C77 H77B 1.03(3) . ?
C77 H77C 0.95(2) . ?
C78 H78A 1.05(3) . ?
C78 H78B 1.03(3) . ?
C78 H78C 0.96(3) . ?

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
_geom_angle_publ_flag
N2 Mg1 N1 86.36(7) . . ?
N2 Mg1 N3 56.26(6) . . ?
N1 Mg1 N3 142.53(7) . . ?
N2 Mg1 C18 28.71(7) . . ?
N1 Mg1 C18 114.60(7) . . ?
N3 Mg1 C18 28.73(6) . . ?
N2 Mg1 Mg3 126.34(6) . . ?
N1 Mg1 Mg3 120.98(6) . . ?
N3 Mg1 Mg3 87.51(4) . . ?
C18 Mg1 Mg3 103.84(5) . . ?
N2 Mg1 Mg4 135.19(6) . . ?
N1 Mg1 Mg4 118.87(5) . . ?
N3 Mg1 Mg4 90.50(4) . . ?
C18 Mg1 Mg4 117.46(5) . . ?
Mg3 Mg1 Mg4 74.18(2) . . ?
N2 Mg1 H101 132.0(7) . . ?
N1 Mg1 H101 109.4(7) . . ?
N3 Mg1 H101 96.0(7) . . ?
C18 Mg1 H101 120.5(7) . . ?
Mg3 Mg1 H101 84.7(7) . . ?
Mg4 Mg1 H101 11.6(7) . . ?
N2 Mg1 H103 113.7(7) . . ?
N1 Mg1 H103 108.5(6) . . ?
N3 Mg1 H103 90.7(7) . . ?
C18 Mg1 H103 98.1(7) . . ?
Mg3 Mg1 H103 19.9(7) . . ?
Mg4 Mg1 H103 93.7(7) . . ?
H101 Mg1 H103 103.9(9) . . ?
N4 Mg2 N5 90.35(7) . . ?
N4 Mg2 Mg3 115.73(6) . . ?
N5 Mg2 Mg3 132.28(6) . . ?
N4 Mg2 Mg4 109.49(6) . . ?
N5 Mg2 Mg4 133.64(6) . . ?
Mg3 Mg2 Mg4 76.66(2) . . ?
N4 Mg2 H102 117.9(7) . . ?
N5 Mg2 H102 113.2(7) . . ?
Mg3 Mg2 H102 19.6(7) . . ?
Mg4 Mg2 H102 94.3(7) . . ?
N4 Mg2 H104 114.6(7) . . ?
N5 Mg2 H104 115.3(7) . . ?
Mg3 Mg2 H104 90.4(7) . . ?
Mg4 Mg2 H104 18.3(7) . . ?
H102 Mg2 H104 105.5(10) . . ?
N7 Mg3 N6 91.00(8) . . ?
N7 Mg3 Mg2 115.69(6) . . ?
N6 Mg3 Mg2 131.34(6) . . ?
N7 Mg3 Mg1 107.35(6) . . ?
N6 Mg3 Mg1 133.95(6) . . ?
Mg2 Mg3 Mg1 78.24(2) . . ?
N7 Mg3 H102 118.9(7) . . ?
N6 Mg3 H102 112.2(7) . . ?
Mg2 Mg3 H102 19.5(7) . . ?
Mg1 Mg3 H102 95.5(7) . . ?
N7 Mg3 H103 112.5(7) . . ?
N6 Mg3 H103 113.5(7) . . ?
Mg2 Mg3 H103 93.8(7) . . ?
Mg1 Mg3 H103 20.5(7) . . ?
H102 Mg3 H103 108.1(10) . . ?
N9 Mg4 N10 86.05(7) . . ?
N9 Mg4 N8 57.45(6) . . ?
N10 Mg4 N8 143.51(7) . . ?
N9 Mg4 C61 29.08(6) . . ?
N10 Mg4 C61 114.45(7) . . ?
N8 Mg4 C61 29.43(6) . . ?
N9 Mg4 Mg2 128.99(6) . . ?
N10 Mg4 Mg2 116.10(5) . . ?
N8 Mg4 Mg2 90.10(4) . . ?
C61 Mg4 Mg2 107.04(5) . . ?
N9 Mg4 Mg1 135.97(5) . . ?
N10 Mg4 Mg1 118.71(5) . . ?
N8 Mg4 Mg1 91.37(4) . . ?
C61 Mg4 Mg1 118.59(5) . . ?
Mg2 Mg4 Mg1 74.91(2) . . ?
N9 Mg4 H101 132.0(7) . . ?
N10 Mg4 H101 110.0(7) . . ?
N8 Mg4 H101 96.4(7) . . ?
C61 Mg4 H101 120.8(7) . . ?
Mg2 Mg4 H101 85.2(7) . . ?
Mg1 Mg4 H101 11.4(6) . . ?
N9 Mg4 H104 116.2(7) . . ?
N10 Mg4 H104 105.0(7) . . ?
N8 Mg4 H104 92.5(7) . . ?
C61 Mg4 H104 100.9(7) . . ?
Mg2 Mg4 H104 18.5(7) . . ?
Mg1 Mg4 H104 93.2(7) . . ?
H101 Mg4 H104 103.2(9) . . ?
C2 N1 C6 115.93(18) . . ?
C2 N1 Mg1 124.81(15) . . ?
C6 N1 Mg1 119.27(14) . . ?
C4 N2 C18 123.32(19) . . ?
C4 N2 Mg1 127.76(15) . . ?
C18 N2 Mg1 106.22(14) . . ?
C22 N3 C18 118.07(18) . . ?
C22 N3 Mg1 155.09(15) . . ?
C18 N3 Mg1 82.76(12) . . ?
C24 N4 C22 118.08(19) . . ?
C24 N4 Mg2 117.74(15) . . ?
C22 N4 Mg2 123.66(14) . . ?
C26 N5 C28 117.95(17) . . ?
C26 N5 Mg2 118.12(14) . . ?
C28 N5 Mg2 123.73(13) . . ?
C41 N6 C45 116.71(18) . . ?
C41 N6 Mg3 117.05(15) . . ?
C45 N6 Mg3 126.20(14) . . ?
C43 N7 C57 118.12(19) . . ?
C43 N7 Mg3 115.05(16) . . ?
C57 N7 Mg3 126.04(14) . . ?
C57 N8 C61 118.38(18) . . ?
C57 N8 Mg4 153.96(14) . . ?
C61 N8 Mg4 84.29(12) . . ?
C63 N9 C61 125.02(17) . . ?
C63 N9 Mg4 128.29(14) . . ?
C61 N9 Mg4 105.11(13) . . ?
C65 N10 C67 117.24(17) . . ?
C65 N10 Mg4 125.17(14) . . ?
C67 N10 Mg4 117.59(13) . . ?
C2 C1 H1A 110.3(17) . . ?
C2 C1 H1B 110.7(15) . . ?
H1A C1 H1B 112(2) . . ?
C2 C1 H1C 116(2) . . ?
H1A C1 H1C 104(3) . . ?
H1B C1 H1C 103(2) . . ?
N1 C2 C3 124.0(2) . . ?
N1 C2 C1 120.9(2) . . ?
C3 C2 C1 115.1(2) . . ?
C4 C3 C2 128.7(2) . . ?
C4 C3 H3 113.8(13) . . ?
C2 C3 H3 117.4(13) . . ?
N2 C4 C3 121.1(2) . . ?
N2 C4 C5 122.6(2) . . ?
C3 C4 C5 116.2(2) . . ?
C4 C5 H5A 109.9(15) . . ?
C4 C5 H5B 108.3(16) . . ?
H5A C5 H5B 113(2) . . ?
C4 C5 H5C 110.8(14) . . ?
H5A C5 H5C 111(2) . . ?
H5B C5 H5C 104(2) . . ?
C7 C6 C11 121.7(2) . . ?
C7 C6 N1 121.1(2) . . ?
C11 C6 N1 117.2(2) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C12 120.1(2) . . ?
C6 C7 C12 122.1(2) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 121.8(16) . . ?
C7 C8 H8 116.7(17) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 123.6(17) . . ?
C10 C9 H9 115.9(17) . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 121.2(16) . . ?
C11 C10 H10 117.8(16) . . ?
C10 C11 C6 117.5(2) . . ?
C10 C11 C15 120.5(2) . . ?
C6 C11 C15 121.9(2) . . ?
C7 C12 C14 112.8(2) . . ?
C7 C12 C13 110.6(2) . . ?
C14 C12 C13 108.6(2) . . ?
C7 C12 H12 109.7(12) . . ?
C14 C12 H12 107.9(12) . . ?
C13 C12 H12 107.0(12) . . ?
C12 C13 H13A 109.4(14) . . ?
C12 C13 H13B 110.2(14) . . ?
H13A C13 H13B 115(2) . . ?
C12 C13 H13C 109.0(17) . . ?
H13A C13 H13C 108(2) . . ?
H13B C13 H13C 105(2) . . ?
C12 C14 H14A 111(2) . . ?
C12 C14 H14B 106.2(14) . . ?
H14A C14 H14B 110(2) . . ?
C12 C14 H14C 106(2) . . ?
H14A C14 H14C 119(3) . . ?
H14B C14 H14C 102(3) . . ?
C16 C15 C11 112.0(3) . . ?
C16 C15 C17 109.4(3) . . ?
C11 C15 C17 114.3(3) . . ?
C16 C15 H15 105.9(18) . . ?
C11 C15 H15 108.5(17) . . ?
C17 C15 H15 106.3(17) . . ?
C15 C16 H16A 114(2) . . ?
C15 C16 H16B 113.8(18) . . ?
H16A C16 H16B 114(3) . . ?
C15 C16 H16C 110.3(16) . . ?
H16A C16 H16C 102(3) . . ?
H16B C16 H16C 101(2) . . ?
C15 C17 H17A 106.1(19) . . ?
C15 C17 H17B 108.1(18) . . ?
H17A C17 H17B 111(3) . . ?
C15 C17 H17C 115(2) . . ?
H17A C17 H17C 102(3) . . ?
H17B C17 H17C 115(3) . . ?
N3 C18 C19 122.7(2) . . ?
N3 C18 N2 110.53(19) . . ?
C19 C18 N2 126.7(2) . . ?
N3 C18 Mg1 68.50(12) . . ?
C19 C18 Mg1 158.50(17) . . ?
N2 C18 Mg1 45.08(10) . . ?
C20 C19 C18 118.2(2) . . ?
C20 C19 H19 122.0(14) . . ?
C18 C19 H19 119.8(13) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 119.9(14) . . ?
C19 C20 H20 120.1(14) . . ?
C20 C21 C22 119.2(2) . . ?
C20 C21 H21 121.5(15) . . ?
C22 C21 H21 119.3(15) . . ?
N3 C22 C21 121.6(2) . . ?
N3 C22 N4 116.84(19) . . ?
C21 C22 N4 121.5(2) . . ?
C24 C23 H23A 117.2(14) . . ?
C24 C23 H23B 111.2(13) . . ?
H23A C23 H23B 100.2(19) . . ?
C24 C23 H23C 111.4(17) . . ?
H23A C23 H23C 108(2) . . ?
H23B C23 H23C 108(2) . . ?
N4 C24 C25 122.9(2) . . ?
N4 C24 C23 120.9(2) . . ?
C25 C24 C23 116.3(2) . . ?
C24 C25 C26 128.4(2) . . ?
C24 C25 H25 116.1(13) . . ?
C26 C25 H25 114.9(13) . . ?
N5 C26 C25 123.3(2) . . ?
N5 C26 C27 120.3(2) . . ?
C25 C26 C27 116.3(2) . . ?
C26 C27 H27A 112.6(15) . . ?
C26 C27 H27B 113.2(14) . . ?
H27A C27 H27B 107(2) . . ?
C26 C27 H27C 110.7(14) . . ?
H27A C27 H27C 104(2) . . ?
H27B C27 H27C 109(2) . . ?
C29 C28 C33 120.8(2) . . ?
C29 C28 N5 119.86(19) . . ?
C33 C28 N5 119.3(2) . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 C34 119.2(2) . . ?
C28 C29 C34 122.0(2) . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.8(13) . . ?
C29 C30 H30 119.2(13) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 121.4(14) . . ?
C32 C31 H31 118.4(14) . . ?
C31 C32 C33 121.6(2) . . ?
C31 C32 H32 120.1(14) . . ?
C33 C32 H32 118.3(14) . . ?
C32 C33 C28 117.4(2) . . ?
C32 C33 C37 121.7(2) . . ?
C28 C33 C37 120.8(2) . . ?
C29 C34 C36 110.9(2) . . ?
C29 C34 C35 112.0(2) . . ?
C36 C34 C35 110.7(2) . . ?
C29 C34 H34 106.0(11) . . ?
C36 C34 H34 109.0(11) . . ?
C35 C34 H34 107.9(11) . . ?
C34 C35 H35A 112.0(16) . . ?
C34 C35 H35B 112.6(14) . . ?
H35A C35 H35B 105(2) . . ?
C34 C35 H35C 108.2(16) . . ?
H35A C35 H35C 107(2) . . ?
H35B C35 H35C 112(2) . . ?
C34 C36 H36A 108.4(15) . . ?
C34 C36 H36B 112.8(15) . . ?
H36A C36 H36B 108(2) . . ?
C34 C36 H36C 111.8(14) . . ?
H36A C36 H36C 108(2) . . ?
H36B C36 H36C 108(2) . . ?
C33 C37 C38 110.0(2) . . ?
C33 C37 C39 113.4(3) . . ?
C38 C37 C39 110.5(3) . . ?
C33 C37 H37 110.4(14) . . ?
C38 C37 H37 105.9(14) . . ?
C39 C37 H37 106.3(14) . . ?
C37 C38 H38A 113.7(16) . . ?
C37 C38 H38B 113.1(15) . . ?
H38A C38 H38B 106(2) . . ?
C37 C38 H38C 111.7(18) . . ?
H38A C38 H38C 105(3) . . ?
H38B C38 H38C 106(2) . . ?
C37 C39 H39A 114(2) . . ?
C37 C39 H39B 104.5(17) . . ?
H39A C39 H39B 115(3) . . ?
C37 C39 H39C 110.5(18) . . ?
H39A C39 H39C 105(3) . . ?
H39B C39 H39C 109(2) . . ?
C41 C40 H40A 113.7(16) . . ?
C41 C40 H40B 109.2(14) . . ?
H40A C40 H40B 113(2) . . ?
C41 C40 H40C 108.4(18) . . ?
H40A C40 H40C 102(2) . . ?
H40B C40 H40C 110(2) . . ?
N6 C41 C42 122.8(2) . . ?
N6 C41 C40 120.5(2) . . ?
C42 C41 C40 116.6(2) . . ?
C43 C42 C41 129.0(2) . . ?
C43 C42 H42 116.0(14) . . ?
C41 C42 H42 114.1(14) . . ?
N7 C43 C42 123.5(2) . . ?
N7 C43 C44 120.2(2) . . ?
C42 C43 C44 116.2(2) . . ?
C43 C44 H44A 118(2) . . ?
C43 C44 H44B 109.3(19) . . ?
H44A C44 H44B 101(3) . . ?
C43 C44 H44C 106(2) . . ?
H44A C44 H44C 115(3) . . ?
H44B C44 H44C 106(3) . . ?
C50 C45 C46 122.0(2) . . ?
C50 C45 N6 120.1(2) . . ?
C46 C45 N6 117.8(2) . . ?
C47 C46 C45 117.7(2) . . ?
C47 C46 C51 120.9(2) . . ?
C45 C46 C51 121.4(2) . . ?
C48 C47 C46 121.7(3) . . ?
C48 C47 H47 116.9(15) . . ?
C46 C47 H47 121.4(15) . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 121.6(18) . . ?
C47 C48 H48 118.4(18) . . ?
C48 C49 C50 121.3(3) . . ?
C48 C49 H49 121.0(14) . . ?
C50 C49 H49 117.7(14) . . ?
C45 C50 C49 117.3(2) . . ?
C45 C50 C54 122.0(2) . . ?
C49 C50 C54 120.7(2) . . ?
C53B C51 C52A 122.2(4) . . ?
C53B C51 C46 116.9(4) . . ?
C52A C51 C46 114.1(3) . . ?
C53B C51 C52B 112.1(5) . . ?
C52A C51 C52B 23.4(3) . . ?
C46 C51 C52B 108.1(3) . . ?
C53B C51 C53A 26.4(4) . . ?
C52A C51 C53A 108.8(4) . . ?
C46 C51 C53A 111.4(3) . . ?
C52B C51 C53A 91.7(4) . . ?
C53B C51 H51 96(2) . . ?
C52A C51 H51 91(2) . . ?
C46 C51 H51 109(2) . . ?
C52B C51 H51 114(2) . . ?
C53A C51 H51 121(2) . . ?
C51 C52A H52A 109.5 . . ?
C51 C52A H52B 109.5 . . ?
C51 C52A H52C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C50 C54 C56 110.9(3) . . ?
C50 C54 C55 113.0(2) . . ?
C56 C54 C55 111.1(3) . . ?
C50 C54 H54 108.6(14) . . ?
C56 C54 H54 108.5(14) . . ?
C55 C54 H54 104.4(14) . . ?
C54 C55 H55A 113.9(17) . . ?
C54 C55 H55B 111.3(18) . . ?
H55A C55 H55B 105(3) . . ?
C54 C55 H55C 109.0(18) . . ?
H55A C55 H55C 113(2) . . ?
H55B C55 H55C 104(3) . . ?
C54 C56 H56A 113.4(15) . . ?
C54 C56 H56B 112.4(19) . . ?
H56A C56 H56B 107(2) . . ?
C54 C56 H56C 111.7(16) . . ?
H56A C56 H56C 107(2) . . ?
H56B C56 H56C 104(2) . . ?
N8 C57 C58 122.1(2) . . ?
N8 C57 N7 116.7(2) . . ?
C58 C57 N7 121.1(2) . . ?
C59 C58 C57 118.7(2) . . ?
C59 C58 H58 120.5(12) . . ?
C57 C58 H58 120.7(12) . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 120.0(14) . . ?
C58 C59 H59 120.1(14) . . ?
C59 C60 C61 118.8(2) . . ?
C59 C60 H60 119.4(12) . . ?
C61 C60 H60 121.8(12) . . ?
N8 C61 N9 109.48(17) . . ?
N8 C61 C60 121.8(2) . . ?
N9 C61 C60 128.6(2) . . ?
N8 C61 Mg4 66.28(11) . . ?
N9 C61 Mg4 45.82(9) . . ?
C60 C61 Mg4 160.73(15) . . ?
C63 C62 H62A 110.8(14) . . ?
C63 C62 H62B 108.3(13) . . ?
H62A C62 H62B 109.9(19) . . ?
C63 C62 H62C 112.1(13) . . ?
H62A C62 H62C 105.3(19) . . ?
H62B C62 H62C 110.6(18) . . ?
N9 C63 C64 121.60(19) . . ?
N9 C63 C62 122.52(19) . . ?
C64 C63 C62 115.9(2) . . ?
C63 C64 C65 128.9(2) . . ?
C63 C64 H64 115.6(12) . . ?
C65 C64 H64 115.2(12) . . ?
N10 C65 C64 123.53(19) . . ?
N10 C65 C66 122.0(2) . . ?
C64 C65 C66 114.4(2) . . ?
C65 C66 H66A 113.5(16) . . ?
C65 C66 H66B 111.0(14) . . ?
H66A C66 H66B 108(2) . . ?
C65 C66 H66C 111.9(16) . . ?
H66A C66 H66C 105(2) . . ?
H66B C66 H66C 107(2) . . ?
C68 C67 C72 121.3(2) . . ?
C68 C67 N10 118.89(19) . . ?
C72 C67 N10 119.80(19) . . ?
C69 C68 C67 118.3(2) . . ?
C69 C68 C73 120.0(2) . . ?
C67 C68 C73 121.6(2) . . ?
C70 C69 C68 121.2(2) . . ?
C70 C69 H69 121.0(13) . . ?
C68 C69 H69 117.8(13) . . ?
C69 C70 C71 119.8(2) . . ?
C69 C70 H70 120.4(15) . . ?
C71 C70 H70 119.8(15) . . ?
C70 C71 C72 121.6(2) . . ?
C70 C71 H71 122.3(13) . . ?
C72 C71 H71 116.0(13) . . ?
C71 C72 C67 117.7(2) . . ?
C71 C72 C76 119.3(2) . . ?
C67 C72 C76 123.0(2) . . ?
C75 C73 C68 112.2(2) . . ?
C75 C73 C74 109.7(2) . . ?
C68 C73 C74 112.2(2) . . ?
C75 C73 H73 107.4(14) . . ?
C68 C73 H73 108.1(14) . . ?
C74 C73 H73 107.1(14) . . ?
C73 C74 H74A 111.1(16) . . ?
C73 C74 H74B 109.3(13) . . ?
H74A C74 H74B 105(2) . . ?
C73 C74 H74C 112.3(18) . . ?
H74A C74 H74C 109(2) . . ?
H74B C74 H74C 111(2) . . ?
C73 C75 H75A 112.4(16) . . ?
C73 C75 H75B 111.0(16) . . ?
H75A C75 H75B 112(2) . . ?
C73 C75 H75C 108.7(16) . . ?
H75A C75 H75C 107(2) . . ?
H75B C75 H75C 105(2) . . ?
C77 C76 C72 111.7(2) . . ?
C77 C76 C78 109.6(2) . . ?
C72 C76 C78 111.8(2) . . ?
C77 C76 H76 109.2(13) . . ?
C72 C76 H76 108.0(13) . . ?
C78 C76 H76 106.3(13) . . ?
C76 C77 H77A 112.1(14) . . ?
C76 C77 H77B 113.3(14) . . ?
H77A C77 H77B 102(2) . . ?
C76 C77 H77C 110.5(14) . . ?
H77A C77 H77C 110(2) . . ?
H77B C77 H77C 109(2) . . ?
C76 C78 H78A 107.9(16) . . ?
C76 C78 H78B 110.4(15) . . ?
H78A C78 H78B 113(2) . . ?
C76 C78 H78C 108.2(16) . . ?
H78A C78 H78C 103(2) . . ?
H78B C78 H78C 114(2) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 289 52 ' '
2 0.525 0.014 0.972 7 0 ' '
3 0.830 0.042 0.681 12 0 ' '
4 1.000 0.500 0.500 289 52 ' '
5 0.830 0.458 0.181 12 0 ' '
6 0.525 0.486 0.472 7 0 ' '
7 0.474 0.515 0.529 7 0 ' '
8 0.170 0.542 0.819 12 0 ' '
9 0.170 0.958 0.319 12 0 ' '
10 0.474 0.985 0.029 7 0 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.78
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 992446'
