# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1886056'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C16 H42 N5 Si2 Mg)+ 2(C24 F20 B1)+ 0.5(C3 H7)'
_chemical_formula_sum            'C81.50 H87.50 B2 F40 Mg2 N10 Si4'
_chemical_formula_weight         2149.71

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2058(8)
_cell_length_b                   17.3404(11)
_cell_length_c                   22.4899(14)
_cell_angle_alpha                107.115(2)
_cell_angle_beta                 93.834(2)
_cell_angle_gamma                100.549(2)
_cell_volume                     4798.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             2193
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'

_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131080
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16906
_reflns_number_gt                10480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²+13.1634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16906
_refine_ls_number_parameters     2015
_refine_ls_number_restraints     5383
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2559
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.964
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1887(4) 0.8279(3) 0.6843(2) 0.0318(10) Uani 1 1 d D U . . .
C2 C 0.0901(4) 0.8421(3) 0.6730(2) 0.0317(10) Uani 1 1 d . U . . .
C3 C 0.0489(4) 0.9021(3) 0.7119(2) 0.0370(11) Uani 1 1 d . U . . .
C4 C 0.1072(4) 0.9530(3) 0.7667(3) 0.0440(12) Uani 1 1 d . U . . .
C5 C 0.2055(4) 0.9421(3) 0.7807(2) 0.0440(13) Uani 1 1 d . U . . .
C6 C 0.2428(4) 0.8804(3) 0.7405(3) 0.0393(12) Uani 1 1 d . U . . .
C7 C 0.1386(3) 0.6694(3) 0.6447(2) 0.0279(10) Uani 1 1 d D U . . .
C8 C 0.1418(4) 0.6572(3) 0.7030(2) 0.0331(10) Uani 1 1 d . U . . .
C9 C 0.0714(4) 0.6000(3) 0.7180(2) 0.0362(11) Uani 1 1 d . U . . .
C10 C -0.0096(4) 0.5501(3) 0.6737(2) 0.0377(11) Uani 1 1 d . U . . .
C11 C -0.0176(4) 0.5599(3) 0.6154(2) 0.0343(11) Uani 1 1 d . U . . .
C12 C 0.0550(4) 0.6185(3) 0.6022(2) 0.0309(10) Uani 1 1 d . U . . .
C19 C 0.2153(4) 0.7471(3) 0.5612(2) 0.0371(11) Uani 1 1 d D U . . .
C20 C 0.2002(4) 0.8111(4) 0.5385(3) 0.0493(13) Uani 1 1 d . U . . .
C21 C 0.1994(5) 0.8073(4) 0.4762(3) 0.0626(16) Uani 1 1 d . U . . .
C22 C 0.2175(5) 0.7380(5) 0.4333(3) 0.0641(17) Uani 1 1 d . U . . .
C23 C 0.2372(5) 0.6746(4) 0.4534(3) 0.0546(15) Uani 1 1 d . U . . .
C24 C 0.2349(4) 0.6801(3) 0.5155(3) 0.0415(12) Uani 1 1 d . U . . .
B1 B 0.2226(4) 0.7480(3) 0.6354(3) 0.0327(12) Uani 1 1 d D U . . .
F1 F 0.02793(19) 0.79348(17) 0.61960(12) 0.0359(6) Uani 1 1 d . U . . .
F2 F -0.0476(2) 0.91122(19) 0.69681(16) 0.0511(8) Uani 1 1 d . U . . .
F3 F 0.0701(3) 1.0131(2) 0.80557(17) 0.0667(10) Uani 1 1 d . U . . .
F4 F 0.2652(3) 0.99270(19) 0.83393(16) 0.0644(10) Uani 1 1 d . U . . .
F5 F 0.3391(2) 0.87296(19) 0.75965(16) 0.0554(9) Uani 1 1 d . U . . .
F6 F 0.2183(2) 0.70467(17) 0.74924(13) 0.0422(7) Uani 1 1 d . U . . .
F7 F 0.0795(3) 0.5919(2) 0.77564(14) 0.0541(8) Uani 1 1 d . U . . .
F8 F -0.0793(2) 0.49276(19) 0.68731(16) 0.0508(8) Uani 1 1 d . U . . .
F9 F -0.0954(2) 0.51178(18) 0.57093(15) 0.0497(8) Uani 1 1 d . U . . .
F10 F 0.0381(2) 0.62386(18) 0.54369(12) 0.0397(7) Uani 1 1 d . U . . .
F16 F 0.1853(3) 0.8829(2) 0.57736(17) 0.0602(9) Uani 1 1 d . U . . .
F17 F 0.1816(4) 0.8713(3) 0.4582(2) 0.0922(14) Uani 1 1 d . U . . .
F18 F 0.2189(4) 0.7335(3) 0.37281(19) 0.0983(15) Uani 1 1 d . U . . .
F19 F 0.2605(3) 0.6074(2) 0.41256(16) 0.0669(10) Uani 1 1 d . U . . .
F20 F 0.2540(2) 0.61425(17) 0.53181(14) 0.0453(7) Uani 1 1 d . U . . .
C13 C 0.3455(6) 0.7427(8) 0.6466(4) 0.028(2) Uani 0.731(8) 1 d D U P A 1
C14 C 0.3809(13) 0.6775(12) 0.6554(6) 0.031(2) Uani 0.731(8) 1 d . U P A 1
C15 C 0.4865(10) 0.6743(7) 0.6611(4) 0.033(2) Uani 0.731(8) 1 d . U P A 1
C16 C 0.5588(6) 0.7400(5) 0.6577(4) 0.0352(16) Uani 0.731(8) 1 d . U P A 1
C17 C 0.5250(5) 0.8072(4) 0.6481(4) 0.0332(15) Uani 0.731(8) 1 d . U P A 1
C18 C 0.4208(6) 0.8062(5) 0.6427(4) 0.0329(16) Uani 0.731(8) 1 d . U P A 1
F11 F 0.3214(18) 0.6076(15) 0.6614(8) 0.038(4) Uani 0.731(8) 1 d . U P A 1
F12 F 0.5168(13) 0.6069(9) 0.6674(5) 0.043(2) Uani 0.731(8) 1 d . U P A 1
F13 F 0.6611(4) 0.7413(3) 0.6642(3) 0.0437(12) Uani 0.731(8) 1 d . U P A 1
F14 F 0.5954(3) 0.8708(3) 0.6423(3) 0.0459(14) Uani 0.731(8) 1 d . U P A 1
F15 F 0.3940(4) 0.8732(3) 0.6325(3) 0.0381(13) Uani 0.731(8) 1 d . U P A 1
C13' C 0.3426(16) 0.748(3) 0.6635(13) 0.032(4) Uani 0.269(8) 1 d D U P A 2
C14' C 0.391(4) 0.680(3) 0.6679(18) 0.032(4) Uani 0.269(8) 1 d . U P A 2
C15' C 0.491(3) 0.684(2) 0.6803(13) 0.034(4) Uani 0.269(8) 1 d . U P A 2
C16' C 0.5609(16) 0.7525(14) 0.6904(12) 0.037(3) Uani 0.269(8) 1 d . U P A 2
C17' C 0.5278(15) 0.8210(12) 0.6853(11) 0.035(3) Uani 0.269(8) 1 d . U P A 2
C18' C 0.4283(18) 0.8202(14) 0.6720(11) 0.033(3) Uani 0.269(8) 1 d . U P A 2
F11' F 0.314(4) 0.608(3) 0.650(2) 0.021(5) Uani 0.269(8) 1 d . U P A 2
F12' F 0.523(4) 0.618(3) 0.6858(13) 0.044(6) Uani 0.269(8) 1 d . U P A 2
F13' F 0.6639(10) 0.7555(9) 0.7027(9) 0.051(4) Uani 0.269(8) 1 d . U P A 2
F14' F 0.6014(8) 0.8939(7) 0.6933(7) 0.047(3) Uani 0.269(8) 1 d . U P A 2
F15' F 0.3992(12) 0.8888(9) 0.6658(7) 0.037(3) Uani 0.269(8) 1 d . U P A 2
C25 C 0.2294(4) 0.3847(4) 0.1828(2) 0.0485(14) Uani 1 1 d D U . . .
C26 C 0.2642(4) 0.4149(3) 0.2465(2) 0.0369(11) Uani 1 1 d . U . . .
C27 C 0.2274(4) 0.3803(3) 0.2902(2) 0.0326(10) Uani 1 1 d . U . . .
C28 C 0.1491(4) 0.3108(3) 0.2714(2) 0.0377(11) Uani 1 1 d . U . . .
C29 C 0.1092(4) 0.2787(4) 0.2096(3) 0.0458(13) Uani 1 1 d . U . . .
C30 C 0.1498(4) 0.3149(4) 0.1667(2) 0.0520(15) Uani 1 1 d . U . . .
C37 C 0.4010(4) 0.4579(4) 0.1397(2) 0.0498(14) Uani 1 1 d D U . . .
C38 C 0.4488(4) 0.5106(4) 0.1100(3) 0.0600(16) Uani 1 1 d . U . . .
C39 C 0.5539(5) 0.5320(4) 0.1088(3) 0.0596(16) Uani 1 1 d . U . . .
C40 C 0.6185(4) 0.4976(4) 0.1390(3) 0.0624(17) Uani 1 1 d . U . . .
C41 C 0.5760(4) 0.4424(4) 0.1678(3) 0.0551(15) Uani 1 1 d . U . . .
C42 C 0.4700(4) 0.4224(4) 0.1667(3) 0.0483(14) Uani 1 1 d . U . . .
B2 B 0.2731(5) 0.4392(5) 0.1371(3) 0.070(2) Uani 1 1 d D U . . .
F21 F 0.3402(2) 0.48423(18) 0.26854(13) 0.0416(7) Uani 1 1 d . U . . .
F22 F 0.2647(2) 0.41418(17) 0.35109(12) 0.0395(7) Uani 1 1 d . U . . .
F23 F 0.1112(2) 0.27613(19) 0.31342(14) 0.0475(7) Uani 1 1 d . U . . .
F24 F 0.0297(2) 0.2123(2) 0.19058(17) 0.0659(10) Uani 1 1 d . U . . .
F25 F 0.1033(3) 0.2796(3) 0.10684(15) 0.0825(13) Uani 1 1 d . U . . .
F31 F 0.3901(3) 0.5486(3) 0.08010(18) 0.0834(13) Uani 1 1 d . U . . .
F32 F 0.5935(3) 0.5858(3) 0.0793(2) 0.0847(13) Uani 1 1 d . U . . .
F33 F 0.7221(3) 0.5174(3) 0.1396(2) 0.0827(13) Uani 1 1 d . U . . .
F34 F 0.6380(3) 0.4064(3) 0.1955(2) 0.0766(11) Uani 1 1 d . U . . .
F35 F 0.4366(3) 0.3650(2) 0.19448(16) 0.0589(9) Uani 1 1 d . U . . .
C31 C 0.2275(7) 0.4139(7) 0.0645(4) 0.0373(19) Uani 0.601(4) 1 d D U P B 3
C32 C 0.2523(8) 0.3417(7) 0.0352(5) 0.037(2) Uani 0.601(4) 1 d . U P B 3
C33 C 0.2341(9) 0.3048(7) -0.0324(5) 0.053(2) Uani 0.601(4) 1 d . U P B 3
C34 C 0.1821(11) 0.3465(9) -0.0634(7) 0.050(3) Uani 0.601(4) 1 d . U P B 3
C35 C 0.1600(7) 0.4177(6) -0.0369(5) 0.046(2) Uani 0.601(4) 1 d . U P B 3
C36 C 0.1832(18) 0.4470(16) 0.0285(10) 0.041(4) Uani 0.601(4) 1 d . U P B 3
C43 C 0.2334(9) 0.5277(9) 0.1710(6) 0.049(3) Uani 0.601(4) 1 d D U P B 3
C44 C 0.1254(8) 0.5356(7) 0.1730(5) 0.0401(19) Uani 0.601(4) 1 d . U P B 3
C45 C 0.0829(10) 0.6006(9) 0.2019(7) 0.048(3) Uani 0.601(4) 1 d . U P B 3
C46 C 0.1481(8) 0.6763(7) 0.2371(5) 0.048(2) Uani 0.601(4) 1 d . U P B 3
C47 C 0.2518(13) 0.6836(11) 0.2399(8) 0.049(3) Uani 0.601(4) 1 d . U P B 3
C48 C 0.2923(8) 0.6128(7) 0.2072(5) 0.0348(19) Uani 0.601(4) 1 d . U P B 3
F36 F 0.0580(5) 0.4651(5) 0.1410(3) 0.0479(15) Uani 0.601(4) 1 d . U P B 3
F37 F -0.0200(5) 0.5940(5) 0.2014(3) 0.0667(18) Uani 0.601(4) 1 d . U P B 3
F38 F 0.1093(6) 0.7416(5) 0.2660(3) 0.0716(19) Uani 0.601(4) 1 d . U P B 3
F39 F 0.3187(6) 0.7543(4) 0.2705(3) 0.0580(18) Uani 0.601(4) 1 d . U P B 3
F40 F 0.3961(12) 0.6271(8) 0.2151(7) 0.048(3) Uani 0.601(4) 1 d . U P B 3
F26 F 0.3004(5) 0.2959(5) 0.0625(3) 0.0524(18) Uani 0.601(4) 1 d . U P B 3
F27 F 0.2587(6) 0.2340(4) -0.0618(4) 0.0675(19) Uani 0.601(4) 1 d . U P B 3
F28 F 0.1653(5) 0.3137(5) -0.1288(3) 0.0685(19) Uani 0.601(4) 1 d . U P B 3
F29 F 0.1124(4) 0.4575(4) -0.0697(2) 0.0611(16) Uani 0.601(4) 1 d . U P B 3
F30 F 0.1558(4) 0.5233(4) 0.0514(2) 0.0500(14) Uani 0.601(4) 1 d . U P B 3
C31' C 0.2460(14) 0.3689(12) 0.0626(6) 0.045(3) Uani 0.399(4) 1 d D U P B 4
C32' C 0.2718(16) 0.2852(15) 0.0376(9) 0.047(4) Uani 0.399(4) 1 d . U P B 4
C33' C 0.2550(13) 0.2284(10) -0.0209(8) 0.053(3) Uani 0.399(4) 1 d . U P B 4
C34' C 0.2054(17) 0.2512(13) -0.0675(9) 0.061(4) Uani 0.399(4) 1 d . U P B 4
C35' C 0.194(2) 0.3198(14) -0.0571(11) 0.052(4) Uani 0.399(4) 1 d . U P B 4
C36' C 0.2056(12) 0.3804(10) 0.0087(7) 0.050(3) Uani 0.399(4) 1 d . U P B 4
C43' C 0.2116(16) 0.5102(12) 0.1506(10) 0.060(4) Uani 0.399(4) 1 d D U P B 4
C44' C 0.1162(15) 0.4864(13) 0.1418(9) 0.048(3) Uani 0.399(4) 1 d . U P B 4
C45' C 0.0630(13) 0.5484(11) 0.1667(8) 0.049(3) Uani 0.399(4) 1 d . U P B 4
C46' C 0.1135(16) 0.6267(14) 0.2045(12) 0.045(3) Uani 0.399(4) 1 d . U P B 4
C47' C 0.2245(14) 0.6414(12) 0.2118(9) 0.052(3) Uani 0.399(4) 1 d . U P B 4
C48' C 0.2624(15) 0.5713(13) 0.1833(8) 0.034(3) Uani 0.399(4) 1 d . U P B 4
F36' F 0.0594(6) 0.4121(6) 0.1090(5) 0.052(2) Uani 0.399(4) 1 d . U P B 4
F37' F -0.0423(7) 0.5316(7) 0.1562(6) 0.073(3) Uani 0.399(4) 1 d . U P B 4
F38' F 0.0650(9) 0.6867(7) 0.2266(6) 0.077(3) Uani 0.399(4) 1 d . U P B 4
F39' F 0.2753(12) 0.7170(8) 0.2433(7) 0.061(4) Uani 0.399(4) 1 d . U P B 4
F40' F 0.378(2) 0.6035(13) 0.2011(11) 0.050(4) Uani 0.399(4) 1 d . U P B 4
F26' F 0.3191(6) 0.2574(5) 0.0822(3) 0.0386(18) Uani 0.399(4) 1 d . U P B 4
F27' F 0.2779(8) 0.1541(6) -0.0332(4) 0.078(3) Uani 0.399(4) 1 d . U P B 4
F28' F 0.1957(11) 0.1998(7) -0.1263(4) 0.104(4) Uani 0.399(4) 1 d . U P B 4
F29' F 0.1399(12) 0.3540(8) -0.0969(6) 0.091(4) Uani 0.399(4) 1 d . U P B 4
F30' F 0.1765(16) 0.4551(12) 0.0166(8) 0.046(4) Uani 0.399(4) 1 d . U P B 4
N5 N 0.2384(3) 0.2001(2) 0.64212(19) 0.0414(10) Uani 1 1 d D U . . .
Mg1 Mg 0.26355(12) 0.27254(9) 0.58504(7) 0.0320(4) Uani 1 1 d . U . . .
C49 C 0.3852(6) 0.3689(5) 0.5049(3) 0.0450(17) Uani 0.781(3) 1 d D U P C 5
H49A H 0.396777 0.417571 0.489792 0.054 Uiso 0.781(3) 1 calc R U P C 5
H49B H 0.397526 0.321079 0.471318 0.054 Uiso 0.781(3) 1 calc R U P C 5
C50 C 0.4600(8) 0.3852(7) 0.5628(5) 0.051(3) Uani 0.781(3) 1 d D U P C 5
H50A H 0.531805 0.392144 0.551916 0.061 Uiso 0.781(3) 1 calc R U P C 5
H50B H 0.453903 0.437383 0.594082 0.061 Uiso 0.781(3) 1 calc R U P C 5
C51 C 0.4787(6) 0.2480(5) 0.5515(4) 0.061(2) Uani 0.781(3) 1 d D U P C 5
H51A H 0.440209 0.228911 0.509263 0.092 Uiso 0.781(3) 1 calc R U P C 5
H51B H 0.468076 0.202947 0.570025 0.092 Uiso 0.781(3) 1 calc R U P C 5
H51C H 0.552883 0.265076 0.549163 0.092 Uiso 0.781(3) 1 calc R U P C 5
C52 C 0.5047(8) 0.3478(7) 0.6531(4) 0.061(3) Uani 0.781(3) 1 d D U P C 5
H52A H 0.498810 0.302526 0.671360 0.091 Uiso 0.781(3) 1 calc R U P C 5
H52B H 0.479923 0.393704 0.680789 0.091 Uiso 0.781(3) 1 calc R U P C 5
H52C H 0.577561 0.366444 0.648452 0.091 Uiso 0.781(3) 1 calc R U P C 5
C53 C 0.2070(5) 0.3022(4) 0.4596(3) 0.0364(14) Uani 0.781(3) 1 d D U P C 5
H53A H 0.227186 0.324641 0.425438 0.044 Uiso 0.781(3) 1 calc R U P C 5
H53B H 0.134221 0.306363 0.465014 0.044 Uiso 0.781(3) 1 calc R U P C 5
C54 C 0.2152(6) 0.2130(4) 0.4423(3) 0.0364(16) Uani 0.781(3) 1 d D U P C 5
H54A H 0.166797 0.180638 0.403887 0.044 Uiso 0.781(3) 1 calc R U P C 5
H54B H 0.286621 0.208395 0.433393 0.044 Uiso 0.781(3) 1 calc R U P C 5
C55 C 0.0755(5) 0.1604(4) 0.4917(3) 0.0408(16) Uani 0.781(3) 1 d D U P C 5
H55A H 0.050385 0.211926 0.501381 0.061 Uiso 0.781(3) 1 calc R U P C 5
H55B H 0.056481 0.132394 0.522650 0.061 Uiso 0.781(3) 1 calc R U P C 5
H55C H 0.043963 0.124456 0.449691 0.061 Uiso 0.781(3) 1 calc R U P C 5
C56 C 0.2254(6) 0.1006(4) 0.4824(4) 0.0442(17) Uani 0.781(3) 1 d D U P C 5
H56A H 0.190666 0.061820 0.441985 0.066 Uiso 0.781(3) 1 calc R U P C 5
H56B H 0.208241 0.076881 0.515970 0.066 Uiso 0.781(3) 1 calc R U P C 5
H56C H 0.300689 0.110948 0.481746 0.066 Uiso 0.781(3) 1 calc R U P C 5
C57 C 0.2438(6) 0.4302(4) 0.5474(4) 0.0466(18) Uani 0.781(3) 1 d D U P C 5
H57A H 0.304559 0.471923 0.573043 0.056 Uiso 0.781(3) 1 calc R U P C 5
H57B H 0.217788 0.450817 0.513966 0.056 Uiso 0.781(3) 1 calc R U P C 5
C58 C 0.1615(9) 0.4187(6) 0.5874(5) 0.052(2) Uani 0.781(3) 1 d D U P C 5
H58A H 0.096832 0.385212 0.560189 0.062 Uiso 0.781(3) 1 calc R U P C 5
H58B H 0.147728 0.473363 0.609873 0.062 Uiso 0.781(3) 1 calc R U P C 5
C59 C 0.0956(9) 0.3613(8) 0.6640(6) 0.071(3) Uani 0.781(3) 1 d D U P C 5
H59A H 0.112001 0.337821 0.697264 0.107 Uiso 0.781(3) 1 calc R U P C 5
H59B H 0.040084 0.321962 0.632868 0.107 Uiso 0.781(3) 1 calc R U P C 5
H59C H 0.072574 0.412866 0.682270 0.107 Uiso 0.781(3) 1 calc R U P C 5
C60 C 0.2714(7) 0.4348(5) 0.6831(3) 0.064(2) Uani 0.781(3) 1 d D U P C 5
H60A H 0.249879 0.486872 0.701972 0.096 Uiso 0.781(3) 1 calc R U P C 5
H60B H 0.334899 0.445662 0.664070 0.096 Uiso 0.781(3) 1 calc R U P C 5
H60C H 0.284549 0.409316 0.715587 0.096 Uiso 0.781(3) 1 calc R U P C 5
C61 C 0.3074(9) 0.0797(6) 0.7032(6) 0.079(3) Uani 0.781(3) 1 d D U P C 5
H61A H 0.249897 0.077297 0.728408 0.119 Uiso 0.781(3) 1 calc R U P C 5
H61B H 0.369894 0.073861 0.726112 0.119 Uiso 0.781(3) 1 calc R U P C 5
H61C H 0.289139 0.034734 0.663330 0.119 Uiso 0.781(3) 1 calc R U P C 5
C62 C 0.3732(10) 0.2627(8) 0.7651(5) 0.075(4) Uani 0.781(3) 1 d D U P C 5
H62A H 0.376950 0.317019 0.759432 0.112 Uiso 0.781(3) 1 calc R U P C 5
H62B H 0.441594 0.259467 0.782786 0.112 Uiso 0.781(3) 1 calc R U P C 5
H62C H 0.322359 0.254619 0.793643 0.112 Uiso 0.781(3) 1 calc R U P C 5
C63 C 0.0838(11) 0.1780(10) 0.7355(6) 0.053(3) Uani 0.781(3) 1 d D U P C 5
H63A H 0.124965 0.149808 0.756638 0.079 Uiso 0.781(3) 1 calc R U P C 5
H63B H 0.009757 0.157303 0.735969 0.079 Uiso 0.781(3) 1 calc R U P C 5
H63C H 0.102067 0.237574 0.757438 0.079 Uiso 0.781(3) 1 calc R U P C 5
C64 C 0.0653(7) 0.0438(4) 0.6139(4) 0.051(2) Uani 0.781(3) 1 d D U P C 5
H64A H 0.072194 0.029718 0.569074 0.076 Uiso 0.781(3) 1 calc R U P C 5
H64B H -0.007737 0.027590 0.619297 0.076 Uiso 0.781(3) 1 calc R U P C 5
H64C H 0.107119 0.014299 0.633406 0.076 Uiso 0.781(3) 1 calc R U P C 5
N1 N 0.2757(6) 0.3513(5) 0.5187(4) 0.038(2) Uani 0.781(3) 1 d D U P C 5
N2 N 0.4411(5) 0.3184(4) 0.5908(3) 0.0454(16) Uani 0.781(3) 1 d D U P C 5
N3 N 0.1899(4) 0.1790(3) 0.4938(2) 0.0319(11) Uani 0.781(3) 1 d D U P C 5
N4 N 0.1875(4) 0.3779(3) 0.6340(2) 0.0432(14) Uani 0.781(3) 1 d D U P C 5
Si1 Si 0.33281(15) 0.18058(13) 0.68751(11) 0.0517(6) Uani 0.781(3) 1 d D U P C
5
Si2 Si 0.11188(14) 0.15776(10) 0.65208(8) 0.0353(5) Uani 0.781(3) 1 d D U P C 5
C49' C 0.3913(16) 0.4330(15) 0.5502(11) 0.044(6) Uani 0.219(3) 1 d D U P C 6
H49C H 0.365118 0.474135 0.582713 0.053 Uiso 0.219(3) 1 calc R U P C 6
H49D H 0.421789 0.460566 0.520777 0.053 Uiso 0.219(3) 1 calc R U P C 6
C50' C 0.475(2) 0.402(2) 0.5812(15) 0.029(8) Uani 0.219(3) 1 d D U P C 6
H50C H 0.509020 0.367490 0.548676 0.035 Uiso 0.219(3) 1 calc R U P C 6
H50D H 0.528734 0.449585 0.607993 0.035 Uiso 0.219(3) 1 calc R U P C 6
C51' C 0.503(2) 0.3061(18) 0.6349(17) 0.041(8) Uani 0.219(3) 1 d D U P C 6
H51D H 0.501468 0.257354 0.598869 0.061 Uiso 0.219(3) 1 calc R U P C 6
H51E H 0.485366 0.288715 0.671290 0.061 Uiso 0.219(3) 1 calc R U P C 6
H51F H 0.573213 0.341313 0.644713 0.061 Uiso 0.219(3) 1 calc R U P C 6
C52' C 0.4138(19) 0.4132(14) 0.6796(9) 0.041(6) Uani 0.219(3) 1 d D U P C 6
H52D H 0.480392 0.451187 0.698328 0.062 Uiso 0.219(3) 1 calc R U P C 6
H52E H 0.389293 0.383410 0.708595 0.062 Uiso 0.219(3) 1 calc R U P C 6
H52F H 0.362711 0.444506 0.671456 0.062 Uiso 0.219(3) 1 calc R U P C 6
C53' C 0.333(2) 0.3202(14) 0.4541(11) 0.053(7) Uani 0.219(3) 1 d D U P C 6
H53C H 0.406897 0.316416 0.458652 0.063 Uiso 0.219(3) 1 calc R U P C 6
H53D H 0.322992 0.350254 0.423685 0.063 Uiso 0.219(3) 1 calc R U P C 6
C54' C 0.263(2) 0.2339(15) 0.4312(13) 0.057(8) Uani 0.219(3) 1 d D U P C 6
H54C H 0.189927 0.238585 0.425015 0.068 Uiso 0.219(3) 1 calc R U P C 6
H54D H 0.281273 0.202710 0.390319 0.068 Uiso 0.219(3) 1 calc R U P C 6
C55' C 0.195(2) 0.1113(15) 0.4522(17) 0.072(10) Uani 0.219(3) 1 d D U P C 6
H55D H 0.126610 0.124176 0.447312 0.108 Uiso 0.219(3) 1 calc R U P C 6
H55E H 0.196369 0.079631 0.481719 0.108 Uiso 0.219(3) 1 calc R U P C 6
H55F H 0.210312 0.078668 0.411381 0.108 Uiso 0.219(3) 1 calc R U P C 6
C56' C 0.3760(17) 0.1656(17) 0.4723(14) 0.068(8) Uani 0.219(3) 1 d D U P C 6
H56D H 0.382101 0.137409 0.428464 0.101 Uiso 0.219(3) 1 calc R U P C 6
H56E H 0.381963 0.128416 0.497268 0.101 Uiso 0.219(3) 1 calc R U P C 6
H56F H 0.431430 0.215241 0.488603 0.101 Uiso 0.219(3) 1 calc R U P C 6
C57' C 0.2116(18) 0.3983(16) 0.5057(12) 0.043(6) Uani 0.219(3) 1 d D U P C 6
H57C H 0.164612 0.360909 0.468038 0.051 Uiso 0.219(3) 1 calc R U P C 6
H57D H 0.233259 0.452804 0.499405 0.051 Uiso 0.219(3) 1 calc R U P C 6
C58' C 0.157(3) 0.4068(14) 0.5629(12) 0.055(12) Uani 0.219(3) 1 d D U P C 6
H58C H 0.202151 0.450638 0.598325 0.066 Uiso 0.219(3) 1 calc R U P C 6
H58D H 0.092703 0.425935 0.555514 0.066 Uiso 0.219(3) 1 calc R U P C 6
C59' C 0.0532(18) 0.2719(14) 0.5319(10) 0.052(7) Uani 0.219(3) 1 d D U P C 6
H59D H -0.007599 0.295167 0.526007 0.078 Uiso 0.219(3) 1 calc R U P C 6
H59E H 0.031914 0.221871 0.543769 0.078 Uiso 0.219(3) 1 calc R U P C 6
H59F H 0.084123 0.258192 0.492745 0.078 Uiso 0.219(3) 1 calc R U P C 6
C60' C 0.073(4) 0.356(2) 0.6361(16) 0.089(17) Uani 0.219(3) 1 d D U P C 6
H60D H 0.119759 0.396377 0.671570 0.133 Uiso 0.219(3) 1 calc R U P C 6
H60E H 0.045386 0.306435 0.647745 0.133 Uiso 0.219(3) 1 calc R U P C 6
H60F H 0.015185 0.379562 0.625190 0.133 Uiso 0.219(3) 1 calc R U P C 6
C61' C 0.106(2) 0.194(4) 0.730(3) 0.070(19) Uani 0.219(3) 1 d D U P C 6
H61D H 0.049922 0.189943 0.698021 0.104 Uiso 0.219(3) 1 calc R U P C 6
H61E H 0.090862 0.224555 0.771496 0.104 Uiso 0.219(3) 1 calc R U P C 6
H61F H 0.112809 0.138521 0.729766 0.104 Uiso 0.219(3) 1 calc R U P C 6
C62' C 0.334(2) 0.254(4) 0.7761(18) 0.071(14) Uani 0.219(3) 1 d D U P C 6
H62D H 0.334459 0.198438 0.777274 0.107 Uiso 0.219(3) 1 calc R U P C 6
H62E H 0.319565 0.287958 0.816775 0.107 Uiso 0.219(3) 1 calc R U P C 6
H62F H 0.401554 0.279283 0.767187 0.107 Uiso 0.219(3) 1 calc R U P C 6
C63' C 0.296(2) 0.0556(17) 0.6665(12) 0.041(7) Uani 0.219(3) 1 d D U P C 6
H63D H 0.362611 0.091131 0.688727 0.061 Uiso 0.219(3) 1 calc R U P C 6
H63E H 0.307599 0.001312 0.642708 0.061 Uiso 0.219(3) 1 calc R U P C 6
H63F H 0.248201 0.049122 0.696940 0.061 Uiso 0.219(3) 1 calc R U P C 6
C64' C 0.1031(17) 0.043(2) 0.5833(16) 0.068(10) Uani 0.219(3) 1 d D U P C 6
H64D H 0.054981 0.073707 0.606605 0.103 Uiso 0.219(3) 1 calc R U P C 6
H64E H 0.095690 -0.010643 0.589963 0.103 Uiso 0.219(3) 1 calc R U P C 6
H64F H 0.087210 0.035626 0.538450 0.103 Uiso 0.219(3) 1 calc R U P C 6
N1' N 0.3036(16) 0.3638(15) 0.5156(11) 0.023(6) Uani 0.219(3) 1 d D U P C 6
N2' N 0.4273(15) 0.3532(12) 0.6198(8) 0.034(5) Uani 0.219(3) 1 d D U P C 6
N3' N 0.2748(13) 0.1889(10) 0.4764(9) 0.044(5) Uani 0.219(3) 1 d D U P C 6
N4' N 0.1300(13) 0.3328(10) 0.5818(7) 0.035(4) Uani 0.219(3) 1 d D U P C 6
Si1' Si 0.2308(5) 0.2497(5) 0.7135(3) 0.0465(19) Uani 0.219(3) 1 d D U P C 6
Si2' Si 0.2397(5) 0.1034(4) 0.6116(3) 0.0447(19) Uani 0.219(3) 1 d D U P C 6
Mg2 Mg 0.72322(15) 1.15833(11) 0.95574(8) 0.0444(4) Uani 1 1 d . U . . .
C65 C 0.8675(8) 1.3328(7) 1.0268(6) 0.080(3) Uani 0.665(3) 1 d D U P D 7
H65A H 0.866605 1.369035 0.999995 0.096 Uiso 0.665(3) 1 calc R U P D 7
H65B H 0.899124 1.367718 1.069619 0.096 Uiso 0.665(3) 1 calc R U P D 7
C66 C 0.9287(12) 1.2720(10) 1.0020(7) 0.091(4) Uani 0.665(3) 1 d D U P D 7
H66A H 0.929549 1.236407 1.029238 0.109 Uiso 0.665(3) 1 calc R U P D 7
H66B H 1.001192 1.300755 1.003092 0.109 Uiso 0.665(3) 1 calc R U P D 7
C67 C 0.8823(11) 1.2739(9) 0.8969(7) 0.094(4) Uani 0.665(3) 1 d . U P D 7
H67A H 0.952592 1.305215 0.898073 0.141 Uiso 0.665(3) 1 calc R U P D 7
H67B H 0.837990 1.312215 0.914694 0.141 Uiso 0.665(3) 1 calc R U P D 7
H67C H 0.853769 1.242332 0.853373 0.141 Uiso 0.665(3) 1 calc R U P D 7
C68 C 0.9509(9) 1.1579(8) 0.9169(7) 0.095(4) Uani 0.665(3) 1 d . U P D 7
H68A H 0.972130 1.155573 0.875560 0.142 Uiso 0.665(3) 1 calc R U P D 7
H68B H 0.912068 1.103330 0.915377 0.142 Uiso 0.665(3) 1 calc R U P D 7
H68C H 1.012661 1.174396 0.948110 0.142 Uiso 0.665(3) 1 calc R U P D 7
C69 C 0.6754(8) 1.3350(7) 1.0127(6) 0.072(3) Uani 0.665(3) 1 d D U P D 7
H69A H 0.669976 1.381261 1.049803 0.087 Uiso 0.665(3) 1 calc R U P D 7
H69B H 0.692695 1.357312 0.978031 0.087 Uiso 0.665(3) 1 calc R U P D 7
C70 C 0.5741(10) 1.2715(8) 0.9935(6) 0.077(3) Uani 0.665(3) 1 d D U P D 7
H70A H 0.557959 1.249796 1.028656 0.092 Uiso 0.665(3) 1 calc R U P D 7
H70B H 0.517354 1.298331 0.984565 0.092 Uiso 0.665(3) 1 calc R U P D 7
C71 C 0.5692(9) 1.2329(8) 0.8832(6) 0.077(3) Uani 0.665(3) 1 d . U P D 7
H71A H 0.558478 1.186386 0.844317 0.115 Uiso 0.665(3) 1 calc R U P D 7
H71B H 0.632713 1.272775 0.884062 0.115 Uiso 0.665(3) 1 calc R U P D 7
H71C H 0.509753 1.259707 0.884994 0.115 Uiso 0.665(3) 1 calc R U P D 7
C72 C 0.4870(7) 1.1391(7) 0.9332(6) 0.071(3) Uani 0.665(3) 1 d . U P D 7
H72A H 0.424585 1.160772 0.927846 0.107 Uiso 0.665(3) 1 calc R U P D 7
H72B H 0.488395 1.123539 0.971672 0.107 Uiso 0.665(3) 1 calc R U P D 7
H72C H 0.486068 1.090552 0.897126 0.107 Uiso 0.665(3) 1 calc R U P D 7
C73 C 0.7445(9) 1.2756(7) 1.0921(4) 0.075(3) Uani 0.665(3) 1 d D U P D 7
H73A H 0.669482 1.259167 1.094703 0.089 Uiso 0.665(3) 1 calc R U P D 7
H73B H 0.773655 1.326968 1.127007 0.089 Uiso 0.665(3) 1 calc R U P D 7
C74 C 0.8019(11) 1.2040(8) 1.0981(6) 0.086(3) Uani 0.665(3) 1 d D U P D 7
H74A H 0.877104 1.219400 1.095545 0.103 Uiso 0.665(3) 1 calc R U P D 7
H74B H 0.792752 1.192754 1.138299 0.103 Uiso 0.665(3) 1 calc R U P D 7
C75 C 0.6486(11) 1.0929(10) 1.0591(7) 0.082(4) Uani 0.665(3) 1 d . U P D 7
H75A H 0.616417 1.044929 1.022904 0.123 Uiso 0.665(3) 1 calc R U P D 7
H75B H 0.658844 1.074932 1.096112 0.123 Uiso 0.665(3) 1 calc R U P D 7
H75C H 0.603206 1.132665 1.067011 0.123 Uiso 0.665(3) 1 calc R U P D 7
C76 C 0.8239(10) 1.0748(9) 1.0476(6) 0.091(3) Uani 0.665(3) 1 d . U P D 7
H76A H 0.887097 1.090970 1.029868 0.136 Uiso 0.665(3) 1 calc R U P D 7
H76B H 0.788642 1.018322 1.023065 0.136 Uiso 0.665(3) 1 calc R U P D 7
H76C H 0.842198 1.077258 1.091194 0.136 Uiso 0.665(3) 1 calc R U P D 7
C77 C 0.6087(12) 0.8702(8) 0.8196(7) 0.114(5) Uani 0.665(3) 1 d D U P D 7
H77A H 0.584254 0.826210 0.837647 0.171 Uiso 0.665(3) 1 calc R U P D 7
H77B H 0.649160 0.849792 0.785576 0.171 Uiso 0.665(3) 1 calc R U P D 7
H77C H 0.548953 0.887246 0.803023 0.171 Uiso 0.665(3) 1 calc R U P D 7
C78 C 0.7145(11) 0.9598(7) 0.9477(6) 0.104(4) Uani 0.665(3) 1 d D U P D 7
H78A H 0.789945 0.967756 0.957148 0.156 Uiso 0.665(3) 1 calc R U P D 7
H78B H 0.680364 0.908653 0.954729 0.156 Uiso 0.665(3) 1 calc R U P D 7
H78C H 0.690893 1.006603 0.975109 0.156 Uiso 0.665(3) 1 calc R U P D 7
C79 C 0.7762(9) 1.0186(11) 0.7579(6) 0.117(5) Uani 0.665(3) 1 d D U P D 7
H79A H 0.847804 1.041240 0.778514 0.176 Uiso 0.665(3) 1 calc R U P D 7
H79B H 0.768589 1.031367 0.718389 0.176 Uiso 0.665(3) 1 calc R U P D 7
H79C H 0.760149 0.958625 0.749286 0.176 Uiso 0.665(3) 1 calc R U P D 7
C80 C 0.5583(8) 1.0290(9) 0.7635(6) 0.096(4) Uani 0.665(3) 1 d D U P D 7
H80A H 0.537662 0.968800 0.752559 0.143 Uiso 0.665(3) 1 calc R U P D 7
H80B H 0.560036 1.044617 0.725015 0.143 Uiso 0.665(3) 1 calc R U P D 7
H80C H 0.508186 1.054551 0.788419 0.143 Uiso 0.665(3) 1 calc R U P D 7
N6 N 0.7598(7) 1.2909(6) 1.0285(4) 0.077(2) Uani 0.665(3) 1 d D U P D 7
N7 N 0.8862(6) 1.2170(6) 0.9338(4) 0.060(2) Uani 0.665(3) 1 d . U P D 7
N8 N 0.5790(6) 1.2024(5) 0.9375(4) 0.0611(18) Uani 0.665(3) 1 d . U P D 7
N9 N 0.7523(8) 1.1331(7) 1.0457(4) 0.078(2) Uani 0.665(3) 1 d . U P D 7
N10 N 0.6969(6) 1.0515(5) 0.8814(4) 0.068(2) Uani 0.665(3) 1 d D U P D 7
Si3 Si 0.6862(9) 0.9539(6) 0.8772(5) 0.186(4) Uani 0.665(3) 1 d D U P D 7
Si4 Si 0.6873(2) 1.0645(2) 0.80909(14) 0.0720(9) Uani 0.665(3) 1 d D U P D 7
C65' C 0.7232(17) 1.3417(16) 0.9878(10) 0.088(4) Uani 0.335(3) 1 d D U P D 8
H65C H 0.752727 1.363312 1.032582 0.106 Uiso 0.335(3) 1 calc R U P D 8
H65D H 0.700757 1.387761 0.976827 0.106 Uiso 0.335(3) 1 calc R U P D 8
C66' C 0.8108(19) 1.3207(17) 0.9504(12) 0.096(4) Uani 0.335(3) 1 d D U P D 8
H66C H 0.788215 1.312257 0.905642 0.115 Uiso 0.335(3) 1 calc R U P D 8
H66D H 0.870772 1.368244 0.964711 0.115 Uiso 0.335(3) 1 calc R U P D 8
C67' C 0.885(2) 1.220(2) 0.8836(15) 0.101(7) Uani 0.335(3) 1 d D U P D 8
H67D H 0.828129 1.207193 0.849725 0.152 Uiso 0.335(3) 1 calc R U P D 8
H67E H 0.910822 1.169682 0.881644 0.152 Uiso 0.335(3) 1 calc R U P D 8
H67F H 0.941504 1.262191 0.879052 0.152 Uiso 0.335(3) 1 calc R U P D 8
C68' C 0.947(3) 1.284(2) 0.9850(16) 0.124(8) Uani 0.335(3) 1 d D U P D 8
H68D H 0.984488 1.322935 0.965703 0.186 Uiso 0.335(3) 1 calc R U P D 8
H68E H 0.980135 1.237194 0.979745 0.186 Uiso 0.335(3) 1 calc R U P D 8
H68F H 0.947800 1.312558 1.029826 0.186 Uiso 0.335(3) 1 calc R U P D 8
C69' C 0.5694(18) 1.2703(14) 0.9288(11) 0.088(4) Uani 0.335(3) 1 d D U P D 8
H69C H 0.614079 1.283943 0.898063 0.106 Uiso 0.335(3) 1 calc R U P D 8
H69D H 0.524447 1.311098 0.938411 0.106 Uiso 0.335(3) 1 calc R U P D 8
C70' C 0.4993(19) 1.1844(13) 0.8970(13) 0.097(5) Uani 0.335(3) 1 d D U P D 8
H70C H 0.453203 1.168172 0.926201 0.116 Uiso 0.335(3) 1 calc R U P D 8
H70D H 0.456102 1.183693 0.859090 0.116 Uiso 0.335(3) 1 calc R U P D 8
C71' C 0.6126(18) 1.1429(15) 0.8268(10) 0.086(5) Uani 0.335(3) 1 d D U P D 8
H71D H 0.586619 1.094364 0.789885 0.129 Uiso 0.335(3) 1 calc R U P D 8
H71E H 0.688643 1.154282 0.833244 0.129 Uiso 0.335(3) 1 calc R U P D 8
H71F H 0.589431 1.190704 0.820261 0.129 Uiso 0.335(3) 1 calc R U P D 8
C72' C 0.508(2) 1.0463(16) 0.8632(12) 0.105(6) Uani 0.335(3) 1 d D U P D 8
H72D H 0.458371 1.037951 0.826494 0.158 Uiso 0.335(3) 1 calc R U P D 8
H72E H 0.470900 1.040773 0.898420 0.158 Uiso 0.335(3) 1 calc R U P D 8
H72F H 0.551298 1.004829 0.853262 0.158 Uiso 0.335(3) 1 calc R U P D 8
C73' C 0.593(2) 1.2837(15) 1.0332(12) 0.094(4) Uani 0.335(3) 1 d D U P D 8
H73C H 0.528123 1.303362 1.029588 0.113 Uiso 0.335(3) 1 calc R U P D 8
H73D H 0.641515 1.327884 1.066891 0.113 Uiso 0.335(3) 1 calc R U P D 8
C74' C 0.5680(19) 1.2106(14) 1.0575(12) 0.097(4) Uani 0.335(3) 1 d D U P D 8
H74C H 0.503664 1.173041 1.032571 0.116 Uiso 0.335(3) 1 calc R U P D 8
H74D H 0.553952 1.230767 1.101532 0.116 Uiso 0.335(3) 1 calc R U P D 8
C75' C 0.595(2) 1.0752(19) 1.0483(17) 0.106(8) Uani 0.335(3) 1 d D U P D 8
H75D H 0.538150 1.060347 1.013844 0.159 Uiso 0.335(3) 1 calc R U P D 8
H75E H 0.638579 1.034300 1.039312 0.159 Uiso 0.335(3) 1 calc R U P D 8
H75F H 0.565666 1.076301 1.087435 0.159 Uiso 0.335(3) 1 calc R U P D 8
C76' C 0.731(2) 1.1888(17) 1.0937(16) 0.107(7) Uani 0.335(3) 1 d D U P D 8
H76D H 0.707861 1.201947 1.135260 0.160 Uiso 0.335(3) 1 calc R U P D 8
H76E H 0.768678 1.239536 1.087472 0.160 Uiso 0.335(3) 1 calc R U P D 8
H76F H 0.777453 1.149938 1.090585 0.160 Uiso 0.335(3) 1 calc R U P D 8
C77' C 0.6096(16) 0.8662(13) 0.8908(15) 0.105(7) Uani 0.335(3) 1 d D U P D 8
H77D H 0.643000 0.818806 0.883172 0.157 Uiso 0.335(3) 1 calc R U P D 8
H77E H 0.547911 0.852693 0.859839 0.157 Uiso 0.335(3) 1 calc R U P D 8
H77F H 0.588959 0.879416 0.933078 0.157 Uiso 0.335(3) 1 calc R U P D 8
C78' C 0.8293(11) 0.9242(11) 0.8806(10) 0.063(4) Uani 0.335(3) 1 d D U P D 8
H78D H 0.885523 0.971972 0.901994 0.095 Uiso 0.335(3) 1 calc R U P D 8
H78E H 0.840363 0.901626 0.836724 0.095 Uiso 0.335(3) 1 calc R U P D 8
H78F H 0.828788 0.881859 0.901406 0.095 Uiso 0.335(3) 1 calc R U P D 8
C79' C 0.9885(16) 1.042(2) 0.9525(16) 0.129(9) Uani 0.335(3) 1 d D U P D 8
H79D H 0.982575 0.991569 0.917279 0.194 Uiso 0.335(3) 1 calc R U P D 8
H79E H 1.042019 1.044211 0.985598 0.194 Uiso 0.335(3) 1 calc R U P D 8
H79F H 1.007571 1.090321 0.938051 0.194 Uiso 0.335(3) 1 calc R U P D 8
C80' C 0.830(2) 0.9444(14) 1.0048(15) 0.117(7) Uani 0.335(3) 1 d D U P D 8
H80D H 0.758280 0.934306 1.013440 0.175 Uiso 0.335(3) 1 calc R U P D 8
H80E H 0.877049 0.949130 1.042094 0.175 Uiso 0.335(3) 1 calc R U P D 8
H80F H 0.840254 0.898273 0.969629 0.175 Uiso 0.335(3) 1 calc R U P D 8
N6' N 0.632(2) 1.2804(16) 0.9825(11) 0.092(4) Uani 0.335(3) 1 d . U P D 8
N7' N 0.8406(19) 1.2558(16) 0.9552(11) 0.094(4) Uani 0.335(3) 1 d . U P D 8
N8' N 0.5737(14) 1.1276(12) 0.8801(9) 0.074(4) Uani 0.335(3) 1 d . U P D 8
N9' N 0.6588(18) 1.1587(14) 1.0549(10) 0.086(4) Uani 0.335(3) 1 d . U P D 8
N10' N 0.7569(11) 1.0489(8) 0.9356(6) 0.060(3) Uani 0.335(3) 1 d D U P D 8
Si3' Si 0.7024(5) 0.9571(3) 0.8837(3) 0.0466(15) Uani 0.335(3) 1 d D U P D 8
Si4' Si 0.8607(7) 1.0428(7) 0.9842(5) 0.133(3) Uani 0.335(3) 1 d D U P D 8
C81 C 0.4822(19) -0.0116(16) 0.4764(8) 0.125(8) Uani 0.5 1 d D U P . .
H81A H 0.415781 0.002741 0.488657 0.150 Uiso 0.5 1 calc R U P . .
H81B H 0.473670 -0.069350 0.476765 0.150 Uiso 0.5 1 calc R U P . .
C82 C 0.447(2) -0.0352(15) 0.4178(9) 0.139(8) Uani 0.5 1 d D U P . .
H82A H 0.503150 -0.062178 0.400689 0.167 Uiso 0.5 1 calc R U P . .
H82B H 0.462271 0.018922 0.410340 0.167 Uiso 0.5 1 calc R U P . .
C83 C 0.373(2) -0.0737(16) 0.3712(13) 0.193(13) Uani 0.5 1 d D U P . .
H83A H 0.328183 -0.118844 0.381141 0.290 Uiso 0.5 1 calc R U P . .
H83B H 0.403477 -0.096301 0.333059 0.290 Uiso 0.5 1 calc R U P . .
H83C H 0.331304 -0.034895 0.364515 0.290 Uiso 0.5 1 calc R U P . .


_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
C1 C6 1.379(7) . ?
C1 C2 1.390(6) . ?
C1 B1 1.650(6) . ?
C2 F1 1.358(5) . ?
C2 C3 1.371(7) . ?
C3 F2 1.347(6) . ?
C3 C4 1.369(8) . ?
C4 F3 1.343(6) . ?
C4 C5 1.373(8) . ?
C5 F4 1.352(6) . ?
C5 C6 1.374(8) . ?
C6 F5 1.356(6) . ?
C7 C12 1.384(7) . ?
C7 C8 1.388(7) . ?
C7 B1 1.667(6) . ?
C8 F6 1.353(5) . ?
C8 C9 1.365(7) . ?
C9 F7 1.344(6) . ?
C9 C10 1.378(7) . ?
C10 F8 1.345(5) . ?
C10 C11 1.370(7) . ?
C11 F9 1.346(6) . ?
C11 C12 1.378(7) . ?
C12 F10 1.353(5) . ?
C19 C24 1.384(7) . ?
C19 C20 1.391(7) . ?
C19 B1 1.660(7) . ?
C20 F16 1.350(7) . ?
C20 C21 1.383(9) . ?
C21 F17 1.340(7) . ?
C21 C22 1.373(10) . ?
C22 F18 1.340(7) . ?
C22 C23 1.365(9) . ?
C23 F19 1.356(7) . ?
C23 C24 1.373(8) . ?
C24 F20 1.357(6) . ?
B1 C13 1.650(8) . ?
B1 C13' 1.665(15) . ?
C13 C14 1.36(2) . ?
C13 C18 1.369(14) . ?
C14 F11 1.37(3) . ?
C14 C15 1.40(2) . ?
C15 F12 1.35(2) . ?
C15 C16 1.370(14) . ?
C16 F13 1.344(8) . ?
C16 C17 1.389(10) . ?
C17 F14 1.351(8) . ?
C17 C18 1.370(10) . ?
C18 F15 1.351(9) . ?
C13' C18' 1.48(4) . ?
C13' C14' 1.48(6) . ?
C14' C15' 1.31(6) . ?
C14' F11' 1.39(8) . ?
C15' C16' 1.31(4) . ?
C15' F12' 1.34(6) . ?
C16' F13' 1.36(2) . ?
C16' C17' 1.37(3) . ?
C17' C18' 1.32(3) . ?
C17' F14' 1.40(2) . ?
C18' F15' 1.36(3) . ?
C25 C26 1.385(7) . ?
C25 C30 1.388(8) . ?
C25 B2 1.655(7) . ?
C26 F21 1.356(6) . ?
C26 C27 1.367(7) . ?
C27 F22 1.340(5) . ?
C27 C28 1.372(7) . ?
C28 F23 1.339(6) . ?
C28 C29 1.364(7) . ?
C29 F24 1.348(6) . ?
C29 C30 1.384(8) . ?
C30 F25 1.353(6) . ?
C37 C38 1.373(8) . ?
C37 C42 1.389(8) . ?
C37 B2 1.654(7) . ?
C38 F31 1.365(8) . ?
C38 C39 1.374(8) . ?
C39 F32 1.348(7) . ?
C39 C40 1.375(10) . ?
C40 F33 1.346(6) . ?
C40 C41 1.367(9) . ?
C41 F34 1.341(7) . ?
C41 C42 1.375(8) . ?
C42 F35 1.347(7) . ?
B2 C43' 1.563(14) . ?
B2 C31 1.603(9) . ?
B2 C43 1.693(12) . ?
B2 C31' 1.725(13) . ?
C31 C36 1.29(2) . ?
C31 C32 1.343(15) . ?
C32 F26 1.353(14) . ?
C32 C33 1.449(15) . ?
C33 F27 1.322(13) . ?
C33 C34 1.377(18) . ?
C34 C35 1.299(17) . ?
C34 F28 1.398(17) . ?
C35 F29 1.347(11) . ?
C35 C36 1.40(2) . ?
C36 F30 1.39(3) . ?
C43 C44 1.460(15) . ?
C43 C48 1.495(16) . ?
C44 F36 1.342(13) . ?
C44 C45 1.363(19) . ?
C45 F37 1.342(13) . ?
C45 C46 1.405(19) . ?
C46 F38 1.337(13) . ?
C46 C47 1.347(19) . ?
C47 F39 1.335(19) . ?
C47 C48 1.45(2) . ?
C48 F40 1.34(2) . ?
C31' C36' 1.38(2) . ?
C31' C32' 1.50(3) . ?
C32' C33' 1.37(3) . ?
C32' F26' 1.39(2) . ?
C33' F27' 1.331(19) . ?
C33' C34' 1.39(3) . ?
C34' C35' 1.18(3) . ?
C34' F28' 1.34(2) . ?
C35' F29' 1.43(3) . ?
C35' C36' 1.52(3) . ?
C36' F30' 1.38(3) . ?
C43' C48' 1.15(3) . ?
C43' C44' 1.23(3) . ?
C44' F36' 1.33(2) . ?
C44' C45' 1.39(3) . ?
C45' F37' 1.357(19) . ?
C45' C46' 1.39(3) . ?
C46' F38' 1.31(2) . ?
C46' C47' 1.43(3) . ?
C47' F39' 1.32(2) . ?
C47' C48' 1.39(2) . ?
C48' F40' 1.51(3) . ?
N5 Si1' 1.602(8) . ?
N5 Si2' 1.617(7) . ?
N5 Si1 1.702(4) . ?
N5 Si2 1.754(5) . ?
N5 Mg1 2.047(4) . ?
Mg1 N4' 2.216(18) . ?
Mg1 N3 2.232(5) . ?
Mg1 N4 2.280(6) . ?
Mg1 N1 2.294(11) . ?
Mg1 N2' 2.29(2) . ?
Mg1 N2 2.316(6) . ?
Mg1 N3' 2.478(19) . ?
Mg1 N1' 2.55(3) . ?
C49 N1 1.496(9) . ?
C49 C50 1.505(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N2 1.464(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N2 1.471(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N2 1.482(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N1 1.484(9) . ?
C53 C54 1.505(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N3 1.477(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N3 1.480(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N3 1.476(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.478(11) . ?
C57 N1 1.482(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N4 1.482(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N4 1.452(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N4 1.488(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 Si1 1.861(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 Si1 1.868(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 Si2 1.880(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 Si2 1.873(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C49' N1' 1.486(16) . ?
C49' C50' 1.528(19) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' N2' 1.475(16) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51' N2' 1.485(15) . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' N2' 1.484(15) . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' N1' 1.484(16) . ?
C53' C54' 1.526(19) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' N3' 1.468(16) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' N3' 1.477(16) . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' N3' 1.466(15) . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' N1' 1.481(15) . ?
C57' C58' 1.497(19) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' N4' 1.461(16) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' N4' 1.470(15) . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' N4' 1.471(16) . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' Si1' 1.87(2) . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C62' Si1' 1.86(2) . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63' Si2' 1.864(16) . ?
C63' H63D 0.9800 . ?
C63' H63E 0.9800 . ?
C63' H63F 0.9800 . ?
C64' Si2' 1.875(17) . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
Mg2 N10' 1.957(12) . ?
Mg2 N10 2.052(8) . ?
Mg2 N7' 2.08(2) . ?
Mg2 N9 2.216(8) . ?
Mg2 N8 2.235(8) . ?
Mg2 N6 2.339(9) . ?
Mg2 N7 2.355(8) . ?
Mg2 N8' 2.389(18) . ?
Mg2 N9' 2.44(2) . ?
Mg2 N6' 2.56(3) . ?
C65 C66 1.451(15) . ?
C65 N6 1.483(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N7 1.551(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 N7 1.470(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N7 1.436(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.514(14) . ?
C69 N6 1.538(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 N8 1.476(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 N8 1.474(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N8 1.457(13) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N6 1.551(11) . ?
C73 C74 1.601(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 N9 1.442(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 N9 1.511(17) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 N9 1.512(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 Si3 1.733(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 Si3 1.574(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 Si4 1.822(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 Si4 1.829(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N10 Si3 1.647(11) . ?
N10 Si4 1.705(9) . ?
Si3 Si4 2.783(11) . ?
C65' N6' 1.43(4) . ?
C65' C66' 1.511(18) . ?
C65' H65C 0.9900 . ?
C65' H65D 0.9900 . ?
C66' N7' 1.29(3) . ?
C66' H66C 0.9900 . ?
C66' H66D 0.9900 . ?
C67' N7' 1.73(4) . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C68' N7' 1.44(4) . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C69' N6' 1.37(3) . ?
C69' C70' 1.538(18) . ?
C69' H69C 0.9900 . ?
C69' H69D 0.9900 . ?
C70' N8' 1.51(3) . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C71' N8' 1.41(3) . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' N8' 1.44(3) . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73' N6' 1.27(3) . ?
C73' C74' 1.514(18) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' N9' 1.62(3) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' N9' 1.50(4) . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' N9' 1.18(3) . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77' Si3' 1.865(15) . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C78' Si3' 1.865(12) . ?
C78' H78D 0.9800 . ?
C78' H78E 0.9800 . ?
C78' H78F 0.9800 . ?
C79' Si4' 1.875(16) . ?
C79' H79D 0.9800 . ?
C79' H79E 0.9800 . ?
C79' H79F 0.9800 . ?
C80' Si4' 1.879(15) . ?
C80' H80D 0.9800 . ?
C80' H80E 0.9800 . ?
C80' H80F 0.9800 . ?
N10' Si3' 1.671(13) . ?
N10' Si4' 1.733(13) . ?
Si3' Si4' 2.818(12) . ?
C81 C81 1.06(3) 2_656 ?
C81 C82 1.28(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.31(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

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


C6 C1 C2 112.9(4) . . ?
C6 C1 B1 128.0(4) . . ?
C2 C1 B1 118.8(4) . . ?
F1 C2 C3 116.2(4) . . ?
F1 C2 C1 118.8(4) . . ?
C3 C2 C1 125.1(5) . . ?
F2 C3 C4 120.1(4) . . ?
F2 C3 C2 120.7(5) . . ?
C4 C3 C2 119.2(5) . . ?
F3 C4 C3 120.8(5) . . ?
F3 C4 C5 120.5(5) . . ?
C3 C4 C5 118.7(5) . . ?
F4 C5 C4 119.6(5) . . ?
F4 C5 C6 120.3(5) . . ?
C4 C5 C6 120.0(5) . . ?
F5 C6 C5 115.5(5) . . ?
F5 C6 C1 120.4(5) . . ?
C5 C6 C1 124.2(5) . . ?
C12 C7 C8 113.6(4) . . ?
C12 C7 B1 127.0(4) . . ?
C8 C7 B1 118.9(4) . . ?
F6 C8 C9 116.3(4) . . ?
F6 C8 C7 119.4(4) . . ?
C9 C8 C7 124.3(5) . . ?
F7 C9 C8 120.9(5) . . ?
F7 C9 C10 119.3(4) . . ?
C8 C9 C10 119.8(5) . . ?
F8 C10 C11 120.7(5) . . ?
F8 C10 C9 120.7(5) . . ?
C11 C10 C9 118.6(4) . . ?
F9 C11 C10 120.1(4) . . ?
F9 C11 C12 120.0(4) . . ?
C10 C11 C12 119.9(4) . . ?
F10 C12 C11 114.7(4) . . ?
F10 C12 C7 121.4(4) . . ?
C11 C12 C7 123.9(4) . . ?
C24 C19 C20 113.1(5) . . ?
C24 C19 B1 119.7(4) . . ?
C20 C19 B1 127.0(5) . . ?
F16 C20 C21 115.1(5) . . ?
F16 C20 C19 121.0(5) . . ?
C21 C20 C19 123.9(6) . . ?
F17 C21 C22 120.6(6) . . ?
F17 C21 C20 119.8(6) . . ?
C22 C21 C20 119.6(6) . . ?
F18 C22 C23 120.3(7) . . ?
F18 C22 C21 120.7(6) . . ?
C23 C22 C21 118.9(6) . . ?
F19 C23 C22 120.0(6) . . ?
F19 C23 C24 120.4(6) . . ?
C22 C23 C24 119.6(6) . . ?
F20 C24 C23 116.1(5) . . ?
F20 C24 C19 119.0(4) . . ?
C23 C24 C19 124.8(5) . . ?
C13 B1 C1 115.7(5) . . ?
C13 B1 C19 99.1(4) . . ?
C1 B1 C19 114.8(4) . . ?
C1 B1 C13' 106.1(13) . . ?
C19 B1 C13' 111.5(12) . . ?
C13 B1 C7 114.3(6) . . ?
C1 B1 C7 101.6(3) . . ?
C19 B1 C7 112.0(4) . . ?
C13' B1 C7 110.3(15) . . ?
C14 C13 C18 115.1(9) . . ?
C14 C13 B1 125.9(11) . . ?
C18 C13 B1 118.8(9) . . ?
C13 C14 F11 126.0(16) . . ?
C13 C14 C15 123.5(14) . . ?
F11 C14 C15 110.4(17) . . ?
F12 C15 C16 120.0(12) . . ?
F12 C15 C14 121.0(13) . . ?
C16 C15 C14 119.0(12) . . ?
F13 C16 C15 121.7(8) . . ?
F13 C16 C17 119.5(7) . . ?
C15 C16 C17 118.8(8) . . ?
F14 C17 C18 121.5(6) . . ?
F14 C17 C16 119.2(6) . . ?
C18 C17 C16 119.2(6) . . ?
F15 C18 C13 120.0(7) . . ?
F15 C18 C17 115.7(7) . . ?
C13 C18 C17 124.3(7) . . ?
C18' C13' C14' 106(2) . . ?
C18' C13' B1 121(3) . . ?
C14' C13' B1 131(3) . . ?
C15' C14' F11' 126(5) . . ?
C15' C14' C13' 126(4) . . ?
F11' C14' C13' 108(4) . . ?
C14' C15' C16' 123(4) . . ?
C14' C15' F12' 119(4) . . ?
C16' C15' F12' 118(3) . . ?
C15' C16' F13' 122(2) . . ?
C15' C16' C17' 118(2) . . ?
F13' C16' C17' 120.0(19) . . ?
C18' C17' C16' 122(2) . . ?
C18' C17' F14' 118.7(18) . . ?
C16' C17' F14' 119.3(17) . . ?
C17' C18' F15' 120(2) . . ?
C17' C18' C13' 125(2) . . ?
F15' C18' C13' 115(2) . . ?
C26 C25 C30 113.2(5) . . ?
C26 C25 B2 119.0(5) . . ?
C30 C25 B2 127.3(5) . . ?
F21 C26 C27 116.1(4) . . ?
F21 C26 C25 119.0(4) . . ?
C27 C26 C25 124.9(5) . . ?
F22 C27 C26 121.0(4) . . ?
F22 C27 C28 119.6(4) . . ?
C26 C27 C28 119.4(4) . . ?
F23 C28 C29 120.5(5) . . ?
F23 C28 C27 120.5(4) . . ?
C29 C28 C27 119.0(5) . . ?
F24 C29 C28 119.9(5) . . ?
F24 C29 C30 120.3(5) . . ?
C28 C29 C30 119.8(5) . . ?
F25 C30 C29 115.2(5) . . ?
F25 C30 C25 121.0(5) . . ?
C29 C30 C25 123.7(5) . . ?
C38 C37 C42 113.0(5) . . ?
C38 C37 B2 119.6(5) . . ?
C42 C37 B2 127.3(5) . . ?
F31 C38 C37 119.4(5) . . ?
F31 C38 C39 114.9(6) . . ?
C37 C38 C39 125.7(6) . . ?
F32 C39 C38 121.2(6) . . ?
F32 C39 C40 120.4(5) . . ?
C38 C39 C40 118.4(6) . . ?
F33 C40 C41 120.5(7) . . ?
F33 C40 C39 120.4(6) . . ?
C41 C40 C39 119.1(5) . . ?
F34 C41 C40 119.5(5) . . ?
F34 C41 C42 120.4(6) . . ?
C40 C41 C42 120.0(6) . . ?
F35 C42 C41 114.9(6) . . ?
F35 C42 C37 121.4(5) . . ?
C41 C42 C37 123.7(6) . . ?
C43' B2 C37 122.0(10) . . ?
C31 B2 C37 106.1(5) . . ?
C43' B2 C25 103.7(10) . . ?
C31 B2 C25 122.1(6) . . ?
C37 B2 C25 113.4(5) . . ?
C31 B2 C43 104.2(7) . . ?
C37 B2 C43 110.3(6) . . ?
C25 B2 C43 99.8(6) . . ?
C43' B2 C31' 116.1(11) . . ?
C37 B2 C31' 96.7(7) . . ?
C25 B2 C31' 104.0(7) . . ?
C36 C31 C32 115.4(13) . . ?
C36 C31 B2 137.0(14) . . ?
C32 C31 B2 107.2(8) . . ?
C31 C32 F26 126.5(9) . . ?
C31 C32 C33 122.5(10) . . ?
F26 C32 C33 111.0(10) . . ?
F27 C33 C34 122.3(12) . . ?
F27 C33 C32 123.1(12) . . ?
C34 C33 C32 114.4(10) . . ?
C35 C34 C33 124.5(13) . . ?
C35 C34 F28 119.0(13) . . ?
C33 C34 F28 116.0(12) . . ?
C34 C35 F29 122.3(11) . . ?
C34 C35 C36 114.9(14) . . ?
F29 C35 C36 122.7(13) . . ?
C31 C36 F30 122.4(18) . . ?
C31 C36 C35 128(2) . . ?
F30 C36 C35 109.6(16) . . ?
C44 C43 C48 102.7(9) . . ?
C44 C43 B2 125.4(10) . . ?
C48 C43 B2 131.9(9) . . ?
F36 C44 C45 116.1(10) . . ?
F36 C44 C43 112.5(10) . . ?
C45 C44 C43 131.4(11) . . ?
F37 C45 C44 122.4(13) . . ?
F37 C45 C46 117.8(12) . . ?
C44 C45 C46 119.7(11) . . ?
F38 C46 C47 119.7(13) . . ?
F38 C46 C45 121.4(10) . . ?
C47 C46 C45 118.9(13) . . ?
F39 C47 C46 122.4(15) . . ?
F39 C47 C48 118.6(13) . . ?
C46 C47 C48 118.9(15) . . ?
F40 C48 C47 113.1(12) . . ?
F40 C48 C43 118.4(11) . . ?
C47 C48 C43 128.3(11) . . ?
C36' C31' C32' 101.7(14) . . ?
C36' C31' B2 127.6(16) . . ?
C32' C31' B2 130.3(15) . . ?
C33' C32' F26' 112(2) . . ?
C33' C32' C31' 133(2) . . ?
F26' C32' C31' 115.3(14) . . ?
F27' C33' C32' 123.8(18) . . ?
F27' C33' C34' 120.9(17) . . ?
C32' C33' C34' 115.2(19) . . ?
C35' C34' F28' 122(2) . . ?
C35' C34' C33' 120(2) . . ?
F28' C34' C33' 117(2) . . ?
C34' C35' F29' 128(2) . . ?
C34' C35' C36' 123(2) . . ?
F29' C35' C36' 105.8(18) . . ?
C31' C36' F30' 115.3(16) . . ?
C31' C36' C35' 125.6(18) . . ?
F30' C36' C35' 119.0(15) . . ?
C48' C43' C44' 129.7(19) . . ?
C48' C43' B2 111.3(16) . . ?
C44' C43' B2 114.5(17) . . ?
C43' C44' F36' 128.8(18) . . ?
C43' C44' C45' 114(2) . . ?
F36' C44' C45' 117.2(18) . . ?
F37' C45' C46' 118.0(17) . . ?
F37' C45' C44' 119.6(18) . . ?
C46' C45' C44' 122.4(18) . . ?
F38' C46' C45' 123.2(19) . . ?
F38' C46' C47' 121(2) . . ?
C45' C46' C47' 115.2(19) . . ?
F39' C47' C48' 129.8(18) . . ?
F39' C47' C46' 117.0(18) . . ?
C48' C47' C46' 113.2(19) . . ?
C43' C48' C47' 124.3(19) . . ?
C43' C48' F40' 133.8(17) . . ?
C47' C48' F40' 101.5(19) . . ?
Si1' N5 Si2' 128.7(5) . . ?
Si1 N5 Si2 113.8(3) . . ?
Si1' N5 Mg1 114.4(3) . . ?
Si2' N5 Mg1 116.7(4) . . ?
Si1 N5 Mg1 125.2(2) . . ?
Si2 N5 Mg1 120.9(2) . . ?
N5 Mg1 N4' 108.4(4) . . ?
N5 Mg1 N3 98.85(18) . . ?
N5 Mg1 N4 100.36(18) . . ?
N3 Mg1 N4 121.5(2) . . ?
N5 Mg1 N1 174.8(2) . . ?
N3 Mg1 N1 78.5(2) . . ?
N4 Mg1 N1 77.5(2) . . ?
N5 Mg1 N2' 106.0(5) . . ?
N4' Mg1 N2' 119.2(6) . . ?
N5 Mg1 N2 108.1(2) . . ?
N3 Mg1 N2 114.3(2) . . ?
N4 Mg1 N2 111.0(2) . . ?
N1 Mg1 N2 77.1(3) . . ?
N5 Mg1 N3' 111.3(4) . . ?
N4' Mg1 N3' 107.7(5) . . ?
N2' Mg1 N3' 104.2(6) . . ?
N5 Mg1 N1' 177.4(5) . . ?
N4' Mg1 N1' 73.8(6) . . ?
N2' Mg1 N1' 71.5(6) . . ?
N3' Mg1 N1' 68.9(6) . . ?
N2' Mg1 Si2' 112.2(5) . . ?
N3' Mg1 Si2' 83.8(4) . . ?
N1' Mg1 Si2' 152.3(5) . . ?
Si1' Mg1 Si2' 55.8(2) . . ?
N1 C49 C50 110.4(7) . . ?
N1 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N1 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N2 C50 C49 112.4(7) . . ?
N2 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
N2 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C53 C54 110.4(6) . . ?
N1 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N1 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N3 C54 C53 110.6(5) . . ?
N3 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N3 C56 H56A 109.5 . . ?
N3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N1 110.6(7) . . ?
C58 C57 H57A 109.5 . . ?
N1 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
N1 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 N4 113.9(8) . . ?
C57 C58 H58A 108.8 . . ?
N4 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
N4 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si2 C63 H63A 109.5 . . ?
Si2 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si2 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 N1 C53 110.8(7) . . ?
C57 N1 C49 109.4(7) . . ?
C53 N1 C49 109.2(7) . . ?
C57 N1 Mg1 110.6(6) . . ?
C53 N1 Mg1 107.3(5) . . ?
C49 N1 Mg1 109.6(6) . . ?
C50 N2 C51 108.2(7) . . ?
C50 N2 C52 107.6(7) . . ?
C51 N2 C52 107.7(7) . . ?
C50 N2 Mg1 108.8(5) . . ?
C51 N2 Mg1 105.6(4) . . ?
C52 N2 Mg1 118.6(6) . . ?
C56 N3 C54 108.5(5) . . ?
C56 N3 C55 107.9(5) . . ?
C54 N3 C55 108.0(5) . . ?
C56 N3 Mg1 112.8(4) . . ?
C54 N3 Mg1 109.0(4) . . ?
C55 N3 Mg1 110.5(4) . . ?
C59 N4 C58 107.7(7) . . ?
C59 N4 C60 108.0(8) . . ?
C58 N4 C60 109.7(6) . . ?
C59 N4 Mg1 120.0(6) . . ?
C58 N4 Mg1 107.5(5) . . ?
C60 N4 Mg1 103.6(4) . . ?
N5 Si1 C61 117.6(4) . . ?
N5 Si1 C62 112.9(4) . . ?
C61 Si1 C62 107.1(5) . . ?
N5 Si2 C64 116.3(3) . . ?
N5 Si2 C63 115.8(5) . . ?
C64 Si2 C63 105.4(5) . . ?
N1' C49' C50' 111(2) . . ?
N1' C49' H49C 109.4 . . ?
C50' C49' H49C 109.4 . . ?
N1' C49' H49D 109.4 . . ?
C50' C49' H49D 109.4 . . ?
H49C C49' H49D 108.0 . . ?
N2' C50' C49' 109(2) . . ?
N2' C50' H50C 109.8 . . ?
C49' C50' H50C 109.8 . . ?
N2' C50' H50D 109.8 . . ?
C49' C50' H50D 109.8 . . ?
H50C C50' H50D 108.2 . . ?
N2' C51' H51D 109.5 . . ?
N2' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
N2' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
N2' C52' H52D 109.5 . . ?
N2' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
N2' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
N1' C53' C54' 107(2) . . ?
N1' C53' H53C 110.3 . . ?
C54' C53' H53C 110.3 . . ?
N1' C53' H53D 110.3 . . ?
C54' C53' H53D 110.3 . . ?
H53C C53' H53D 108.5 . . ?
N3' C54' C53' 111.3(18) . . ?
N3' C54' H54C 109.4 . . ?
C53' C54' H54C 109.4 . . ?
N3' C54' H54D 109.4 . . ?
C53' C54' H54D 109.4 . . ?
H54C C54' H54D 108.0 . . ?
N3' C55' H55D 109.5 . . ?
N3' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
N3' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
N3' C56' H56D 109.5 . . ?
N3' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
N3' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
N1' C57' C58' 107(2) . . ?
N1' C57' H57C 110.2 . . ?
C58' C57' H57C 110.2 . . ?
N1' C57' H57D 110.2 . . ?
C58' C57' H57D 110.2 . . ?
H57C C57' H57D 108.5 . . ?
N4' C58' C57' 117(2) . . ?
N4' C58' H58C 108.2 . . ?
C57' C58' H58C 108.2 . . ?
N4' C58' H58D 108.2 . . ?
C57' C58' H58D 108.2 . . ?
H58C C58' H58D 107.3 . . ?
N4' C59' H59D 109.5 . . ?
N4' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
N4' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
N4' C60' H60D 109.5 . . ?
N4' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
N4' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
Si1' C61' H61D 109.5 . . ?
Si1' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
Si1' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
Si1' C62' H62D 109.5 . . ?
Si1' C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
Si1' C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
Si2' C63' H63D 109.5 . . ?
Si2' C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
Si2' C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
Si2' C64' H64D 109.5 . . ?
Si2' C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
Si2' C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C57' N1' C53' 110(2) . . ?
C57' N1' C49' 109(2) . . ?
C53' N1' C49' 109(2) . . ?
C57' N1' Mg1 108.7(16) . . ?
C53' N1' Mg1 113.7(16) . . ?
C49' N1' Mg1 107.3(15) . . ?
C50' N2' C52' 107(2) . . ?
C50' N2' C51' 108(2) . . ?
C52' N2' C51' 107(2) . . ?
C50' N2' Mg1 118.8(16) . . ?
C52' N2' Mg1 103.1(13) . . ?
C51' N2' Mg1 112.6(17) . . ?
C56' N3' C54' 107.3(15) . . ?
C56' N3' C55' 106.5(15) . . ?
C54' N3' C55' 105.5(14) . . ?
C56' N3' Mg1 110.3(15) . . ?
C54' N3' Mg1 112.2(15) . . ?
C55' N3' Mg1 114.5(19) . . ?
C58' N4' C59' 107.5(16) . . ?
C58' N4' C60' 106.1(17) . . ?
C59' N4' C60' 105.0(17) . . ?
C58' N4' Mg1 111.6(18) . . ?
C59' N4' Mg1 104.3(14) . . ?
C60' N4' Mg1 122(3) . . ?
N5 Si2' C63' 114.8(10) . . ?
N5 Si2' C64' 109.1(12) . . ?
C63' Si2' C64' 106.6(12) . . ?
N10' Mg2 N7' 117.0(10) . . ?
N10 Mg2 N9 111.0(4) . . ?
N10 Mg2 N8 99.2(3) . . ?
N9 Mg2 N8 118.2(3) . . ?
N10 Mg2 N6 170.7(3) . . ?
N9 Mg2 N6 77.8(4) . . ?
N8 Mg2 N6 78.6(3) . . ?
N10 Mg2 N7 96.6(3) . . ?
N9 Mg2 N7 106.3(3) . . ?
N8 Mg2 N7 122.6(3) . . ?
N6 Mg2 N7 77.4(3) . . ?
N10' Mg2 N8' 99.5(6) . . ?
N7' Mg2 N8' 115.8(8) . . ?
N10' Mg2 N9' 96.5(7) . . ?
N7' Mg2 N9' 118.5(9) . . ?
N8' Mg2 N9' 106.4(7) . . ?
N10' Mg2 N6' 165.1(8) . . ?
N7' Mg2 N6' 77.9(10) . . ?
N8' Mg2 N6' 71.2(7) . . ?
N9' Mg2 N6' 75.7(8) . . ?
C66 C65 N6 110.0(10) . . ?
C66 C65 H65A 109.7 . . ?
N6 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
N6 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C65 C66 N7 112.7(12) . . ?
C65 C66 H66A 109.1 . . ?
N7 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
N7 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
N7 C67 H67A 109.5 . . ?
N7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C68 H68A 109.5 . . ?
N7 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N7 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N6 107.1(9) . . ?
C70 C69 H69A 110.3 . . ?
N6 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
N6 C69 H69B 110.3 . . ?
H69A C69 H69B 108.5 . . ?
N8 C70 C69 111.6(11) . . ?
N8 C70 H70A 109.3 . . ?
C69 C70 H70A 109.3 . . ?
N8 C70 H70B 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N6 C73 C74 109.4(8) . . ?
N6 C73 H73A 109.8 . . ?
C74 C73 H73A 109.8 . . ?
N6 C73 H73B 109.8 . . ?
C74 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
N9 C74 C73 104.5(9) . . ?
N9 C74 H74A 110.9 . . ?
C73 C74 H74A 110.9 . . ?
N9 C74 H74B 110.9 . . ?
C73 C74 H74B 110.9 . . ?
H74A C74 H74B 108.9 . . ?
N9 C75 H75A 109.5 . . ?
N9 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N9 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N9 C76 H76A 109.5 . . ?
N9 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N9 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si3 C77 H77A 109.5 . . ?
Si3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si3 C78 H78A 109.5 . . ?
Si3 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si3 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si4 C79 H79A 109.5 . . ?
Si4 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si4 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si4 C80 H80A 109.5 . . ?
Si4 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si4 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C65 N6 C69 114.6(9) . . ?
C65 N6 C73 112.6(9) . . ?
C69 N6 C73 108.6(8) . . ?
C65 N6 Mg2 109.4(6) . . ?
C69 N6 Mg2 106.9(6) . . ?
C73 N6 Mg2 104.0(6) . . ?
C68 N7 C67 118.2(12) . . ?
C68 N7 C66 106.4(10) . . ?
C67 N7 C66 106.0(11) . . ?
C68 N7 Mg2 112.2(7) . . ?
C67 N7 Mg2 114.5(8) . . ?
C66 N7 Mg2 96.6(7) . . ?
C72 N8 C71 108.8(9) . . ?
C72 N8 C70 105.1(9) . . ?
C71 N8 C70 106.6(9) . . ?
C72 N8 Mg2 110.6(6) . . ?
C71 N8 Mg2 117.8(7) . . ?
C70 N8 Mg2 107.1(7) . . ?
C74 N9 C75 110.9(11) . . ?
C74 N9 C76 100.7(9) . . ?
C75 N9 C76 105.9(10) . . ?
C74 N9 Mg2 115.3(8) . . ?
C75 N9 Mg2 106.7(7) . . ?
C76 N9 Mg2 117.0(7) . . ?
Si3 N10 Si4 112.3(6) . . ?
Si3 N10 Mg2 132.5(6) . . ?
Si4 N10 Mg2 115.2(4) . . ?
C78 Si3 N10 102.4(7) . . ?
C78 Si3 C77 126.1(10) . . ?
N10 Si3 C77 125.7(9) . . ?
C78 Si3 Si4 136.4(7) . . ?
N10 Si3 Si4 34.5(4) . . ?
C77 Si3 Si4 95.7(7) . . ?
N10 Si4 C79 114.6(6) . . ?
N10 Si4 C80 116.3(6) . . ?
C79 Si4 C80 106.5(6) . . ?
N10 Si4 Si3 33.2(3) . . ?
C79 Si4 Si3 92.9(7) . . ?
C80 Si4 Si3 102.4(6) . . ?
N10 Si4 Mg2 35.7(3) . . ?
C79 Si4 Mg2 129.9(4) . . ?
C80 Si4 Mg2 122.6(4) . . ?
Si3 Si4 Mg2 68.9(2) . . ?
N6' C65' C66' 121(2) . . ?
N6' C65' H65C 107.2 . . ?
C66' C65' H65C 107.2 . . ?
N6' C65' H65D 107.2 . . ?
C66' C65' H65D 107.2 . . ?
H65C C65' H65D 106.8 . . ?
N7' C66' C65' 114(3) . . ?
N7' C66' H66C 108.8 . . ?
C65' C66' H66C 108.8 . . ?
N7' C66' H66D 108.8 . . ?
C65' C66' H66D 108.8 . . ?
H66C C66' H66D 107.7 . . ?
N7' C67' H67D 109.5 . . ?
N7' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
N7' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
N7' C68' H68D 109.5 . . ?
N7' C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
N7' C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
N6' C69' C70' 117(2) . . ?
N6' C69' H69C 108.1 . . ?
C70' C69' H69C 108.1 . . ?
N6' C69' H69D 108.1 . . ?
C70' C69' H69D 108.1 . . ?
H69C C69' H69D 107.3 . . ?
N8' C70' C69' 105(2) . . ?
N8' C70' H70C 110.8 . . ?
C69' C70' H70C 110.8 . . ?
N8' C70' H70D 110.8 . . ?
C69' C70' H70D 110.8 . . ?
H70C C70' H70D 108.9 . . ?
N8' C71' H71D 109.5 . . ?
N8' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
N8' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
N8' C72' H72D 109.5 . . ?
N8' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
N8' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
N6' C73' C74' 124(2) . . ?
N6' C73' H73C 106.4 . . ?
C74' C73' H73C 106.4 . . ?
N6' C73' H73D 106.4 . . ?
C74' C73' H73D 106.4 . . ?
H73C C73' H73D 106.5 . . ?
C73' C74' N9' 114(2) . . ?
C73' C74' H74C 108.7 . . ?
N9' C74' H74C 108.7 . . ?
C73' C74' H74D 108.7 . . ?
N9' C74' H74D 108.7 . . ?
H74C C74' H74D 107.6 . . ?
N9' C75' H75D 109.5 . . ?
N9' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
N9' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
N9' C76' H76D 109.5 . . ?
N9' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
N9' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
Si3' C77' H77D 109.5 . . ?
Si3' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
Si3' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
Si3' C78' H78D 109.5 . . ?
Si3' C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
Si3' C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
Si4' C79' H79D 109.5 . . ?
Si4' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
Si4' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
Si4' C80' H80D 109.5 . . ?
Si4' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
Si4' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C73' N6' C69' 120(2) . . ?
C73' N6' C65' 115(2) . . ?
C69' N6' C65' 109(2) . . ?
C73' N6' Mg2 108.4(19) . . ?
C69' N6' Mg2 104.9(17) . . ?
C65' N6' Mg2 95.2(16) . . ?
C66' N7' C68' 105(2) . . ?
C66' N7' C67' 102(2) . . ?
C68' N7' C67' 89.4(19) . . ?
C66' N7' Mg2 116(2) . . ?
C68' N7' Mg2 133(2) . . ?
C67' N7' Mg2 103.5(16) . . ?
C71' N8' C72' 110.5(18) . . ?
C71' N8' C70' 104.2(17) . . ?
C72' N8' C70' 103.8(17) . . ?
C71' N8' Mg2 105.1(13) . . ?
C72' N8' Mg2 117.6(15) . . ?
C70' N8' Mg2 115.0(14) . . ?
C76' N9' C75' 121(3) . . ?
C76' N9' C74' 116(2) . . ?
C75' N9' C74' 100.0(17) . . ?
C76' N9' Mg2 106(2) . . ?
C75' N9' Mg2 109.5(18) . . ?
C74' N9' Mg2 103.0(14) . . ?
Si3' N10' Si4' 111.7(8) . . ?
Si3' N10' Mg2 133.7(7) . . ?
Si4' N10' Mg2 114.5(8) . . ?
N10' Si3' C78' 91.8(8) . . ?
N10' Si3' C77' 132.0(12) . . ?
C78' Si3' C77' 104.0(8) . . ?
N10' Si3' Si4' 34.9(5) . . ?
C78' Si3' Si4' 62.5(7) . . ?
C77' Si3' Si4' 118.0(10) . . ?
N10' Si4' C79' 117.4(12) . . ?
N10' Si4' C80' 109.9(12) . . ?
C79' Si4' C80' 104.6(10) . . ?
C81 C81 C82 174(5) 2_656 . ?
C81 C81 H81A 91.7 2_656 . ?
C82 C81 H81A 91.7 . . ?
C81 C81 H81B 91.7 2_656 . ?
C82 C81 H81B 91.7 . . ?
H81A C81 H81B 102.9 . . ?
C81 C82 C83 151(3) . . ?
C81 C82 H82A 98.7 . . ?
C83 C82 H82A 98.7 . . ?
C81 C82 H82B 98.7 . . ?
C83 C82 H82B 98.7 . . ?
H82A C82 H82B 103.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 -178.8(4) . . . . ?
B1 C1 C2 F1 -4.9(6) . . . . ?
C6 C1 C2 C3 1.0(7) . . . . ?
B1 C1 C2 C3 174.9(4) . . . . ?
F1 C2 C3 F2 -0.4(7) . . . . ?
C1 C2 C3 F2 179.8(4) . . . . ?
F1 C2 C3 C4 179.7(4) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
F2 C3 C4 F3 -0.9(7) . . . . ?
C2 C3 C4 F3 179.0(4) . . . . ?
F2 C3 C4 C5 -179.9(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
F3 C4 C5 F4 -0.2(8) . . . . ?
C3 C4 C5 F4 178.7(5) . . . . ?
F3 C4 C5 C6 -179.9(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
F4 C5 C6 F5 2.5(7) . . . . ?
C4 C5 C6 F5 -177.8(5) . . . . ?
F4 C5 C6 C1 -177.7(5) . . . . ?
C4 C5 C6 C1 2.0(8) . . . . ?
C2 C1 C6 F5 177.8(4) . . . . ?
B1 C1 C6 F5 4.6(8) . . . . ?
C2 C1 C6 C5 -1.9(7) . . . . ?
B1 C1 C6 C5 -175.1(5) . . . . ?
C12 C7 C8 F6 -178.3(4) . . . . ?
B1 C7 C8 F6 -5.8(6) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
B1 C7 C8 C9 173.7(4) . . . . ?
F6 C8 C9 F7 -0.4(7) . . . . ?
C7 C8 C9 F7 -179.9(4) . . . . ?
F6 C8 C9 C10 179.2(4) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
F7 C9 C10 F8 -1.1(7) . . . . ?
C8 C9 C10 F8 179.4(4) . . . . ?
F7 C9 C10 C11 179.1(4) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
F8 C10 C11 F9 -0.2(7) . . . . ?
C9 C10 C11 F9 179.6(4) . . . . ?
F8 C10 C11 C12 -179.5(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
F9 C11 C12 F10 2.1(6) . . . . ?
C10 C11 C12 F10 -178.6(4) . . . . ?
F9 C11 C12 C7 -178.7(4) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
C8 C7 C12 F10 177.9(4) . . . . ?
B1 C7 C12 F10 6.1(7) . . . . ?
C8 C7 C12 C11 -1.3(7) . . . . ?
B1 C7 C12 C11 -173.1(4) . . . . ?
C24 C19 C20 F16 -176.7(5) . . . . ?
B1 C19 C20 F16 -2.8(8) . . . . ?
C24 C19 C20 C21 3.2(8) . . . . ?
B1 C19 C20 C21 177.1(5) . . . . ?
F16 C20 C21 F17 -1.9(9) . . . . ?
C19 C20 C21 F17 178.2(6) . . . . ?
F16 C20 C21 C22 177.8(6) . . . . ?
C19 C20 C21 C22 -2.2(10) . . . . ?
F17 C21 C22 F18 0.9(10) . . . . ?
C20 C21 C22 F18 -178.8(6) . . . . ?
F17 C21 C22 C23 178.8(6) . . . . ?
C20 C21 C22 C23 -0.8(10) . . . . ?
F18 C22 C23 F19 1.4(9) . . . . ?
C21 C22 C23 F19 -176.6(6) . . . . ?
F18 C22 C23 C24 -179.7(6) . . . . ?
C21 C22 C23 C24 2.3(10) . . . . ?
F19 C23 C24 F20 -1.9(8) . . . . ?
C22 C23 C24 F20 179.2(5) . . . . ?
F19 C23 C24 C19 177.9(5) . . . . ?
C22 C23 C24 C19 -1.1(9) . . . . ?
C20 C19 C24 F20 178.1(4) . . . . ?
B1 C19 C24 F20 3.7(7) . . . . ?
C20 C19 C24 C23 -1.6(8) . . . . ?
B1 C19 C24 C23 -176.0(5) . . . . ?
C6 C1 B1 C13 -15.1(8) . . . . ?
C2 C1 B1 C13 172.1(6) . . . . ?
C6 C1 B1 C19 -129.6(5) . . . . ?
C2 C1 B1 C19 57.5(6) . . . . ?
C6 C1 B1 C13' -6.0(16) . . . . ?
C2 C1 B1 C13' -178.8(15) . . . . ?
C6 C1 B1 C7 109.3(5) . . . . ?
C2 C1 B1 C7 -63.5(5) . . . . ?
C24 C19 B1 C13 60.6(7) . . . . ?
C20 C19 B1 C13 -113.0(7) . . . . ?
C24 C19 B1 C1 -175.5(4) . . . . ?
C20 C19 B1 C1 10.9(7) . . . . ?
C24 C19 B1 C13' 63.7(17) . . . . ?
C20 C19 B1 C13' -109.8(17) . . . . ?
C24 C19 B1 C7 -60.4(5) . . . . ?
C20 C19 B1 C7 126.1(5) . . . . ?
C12 C7 B1 C13 -126.1(6) . . . . ?
C8 C7 B1 C13 62.5(6) . . . . ?
C12 C7 B1 C1 108.5(5) . . . . ?
C8 C7 B1 C1 -62.9(5) . . . . ?
C12 C7 B1 C19 -14.5(6) . . . . ?
C8 C7 B1 C19 174.2(4) . . . . ?
C12 C7 B1 C13' -139.3(12) . . . . ?
C8 C7 B1 C13' 49.3(13) . . . . ?
C1 B1 C13 C14 125.0(9) . . . . ?
C19 B1 C13 C14 -111.7(9) . . . . ?
C7 B1 C13 C14 7.5(11) . . . . ?
C1 B1 C13 C18 -59.8(8) . . . . ?
C19 B1 C13 C18 63.5(8) . . . . ?
C7 B1 C13 C18 -177.3(6) . . . . ?
C18 C13 C14 F11 179.3(14) . . . . ?
B1 C13 C14 F11 -5.4(19) . . . . ?
C18 C13 C14 C15 0.8(15) . . . . ?
B1 C13 C14 C15 176.2(8) . . . . ?
C13 C14 C15 F12 -177.4(9) . . . . ?
F11 C14 C15 F12 3.9(16) . . . . ?
C13 C14 C15 C16 0.0(15) . . . . ?
F11 C14 C15 C16 -178.7(11) . . . . ?
F12 C15 C16 F13 -4.0(12) . . . . ?
C14 C15 C16 F13 178.5(8) . . . . ?
F12 C15 C16 C17 176.9(8) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
F13 C16 C17 F14 3.5(11) . . . . ?
C15 C16 C17 F14 -177.4(7) . . . . ?
F13 C16 C17 C18 -178.8(7) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C14 C13 C18 F15 178.5(8) . . . . ?
B1 C13 C18 F15 2.7(11) . . . . ?
C14 C13 C18 C17 -1.1(13) . . . . ?
B1 C13 C18 C17 -176.8(7) . . . . ?
F14 C17 C18 F15 -1.3(11) . . . . ?
C16 C17 C18 F15 -179.0(7) . . . . ?
F14 C17 C18 C13 178.3(7) . . . . ?
C16 C17 C18 C13 0.6(13) . . . . ?
C1 B1 C13' C18' -59(2) . . . . ?
C19 B1 C13' C18' 67(2) . . . . ?
C7 B1 C13' C18' -168.4(19) . . . . ?
C1 B1 C13' C14' 139(3) . . . . ?
C19 B1 C13' C14' -95(3) . . . . ?
C7 B1 C13' C14' 30(3) . . . . ?
C18' C13' C14' C15' 3(5) . . . . ?
B1 C13' C14' C15' 167(3) . . . . ?
C18' C13' C14' F11' -170(3) . . . . ?
B1 C13' C14' F11' -6(5) . . . . ?
F11' C14' C15' C16' 172(4) . . . . ?
C13' C14' C15' C16' 0(6) . . . . ?
F11' C14' C15' F12' -11(6) . . . . ?
C13' C14' C15' F12' 177(3) . . . . ?
C14' C15' C16' F13' -179(3) . . . . ?
F12' C15' C16' F13' 4(4) . . . . ?
C14' C15' C16' C17' -3(5) . . . . ?
F12' C15' C16' C17' -179(3) . . . . ?
C15' C16' C17' C18' 1(4) . . . . ?
F13' C16' C17' C18' 178(2) . . . . ?
C15' C16' C17' F14' -177(2) . . . . ?
F13' C16' C17' F14' 0(3) . . . . ?
C16' C17' C18' F15' -178(2) . . . . ?
F14' C17' C18' F15' 1(3) . . . . ?
C16' C17' C18' C13' 2(4) . . . . ?
F14' C17' C18' C13' -179(2) . . . . ?
C14' C13' C18' C17' -4(4) . . . . ?
B1 C13' C18' C17' -170(2) . . . . ?
C14' C13' C18' F15' 176(2) . . . . ?
B1 C13' C18' F15' 11(3) . . . . ?
C30 C25 C26 F21 -178.4(5) . . . . ?
B2 C25 C26 F21 -6.1(8) . . . . ?
C30 C25 C26 C27 1.3(8) . . . . ?
B2 C25 C26 C27 173.5(5) . . . . ?
F21 C26 C27 F22 0.5(7) . . . . ?
C25 C26 C27 F22 -179.2(5) . . . . ?
F21 C26 C27 C28 178.8(4) . . . . ?
C25 C26 C27 C28 -0.9(8) . . . . ?
F22 C27 C28 F23 -1.1(7) . . . . ?
C26 C27 C28 F23 -179.5(4) . . . . ?
F22 C27 C28 C29 177.6(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
F23 C28 C29 F24 1.2(8) . . . . ?
C27 C28 C29 F24 -177.6(5) . . . . ?
F23 C28 C29 C30 -179.5(5) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
F24 C29 C30 F25 0.9(8) . . . . ?
C28 C29 C30 F25 -178.5(5) . . . . ?
F24 C29 C30 C25 178.0(6) . . . . ?
C28 C29 C30 C25 -1.3(9) . . . . ?
C26 C25 C30 F25 176.8(5) . . . . ?
B2 C25 C30 F25 5.3(10) . . . . ?
C26 C25 C30 C29 -0.2(9) . . . . ?
B2 C25 C30 C29 -171.7(6) . . . . ?
C42 C37 C38 F31 178.5(5) . . . . ?
B2 C37 C38 F31 1.7(9) . . . . ?
C42 C37 C38 C39 -3.7(9) . . . . ?
B2 C37 C38 C39 179.5(6) . . . . ?
F31 C38 C39 F32 -0.8(9) . . . . ?
C37 C38 C39 F32 -178.7(6) . . . . ?
F31 C38 C39 C40 178.8(6) . . . . ?
C37 C38 C39 C40 0.9(10) . . . . ?
F32 C39 C40 F33 0.3(9) . . . . ?
C38 C39 C40 F33 -179.3(6) . . . . ?
F32 C39 C40 C41 -179.1(6) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
F33 C40 C41 F34 -1.7(9) . . . . ?
C39 C40 C41 F34 177.7(5) . . . . ?
F33 C40 C41 C42 -179.7(5) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
F34 C41 C42 F35 -0.5(8) . . . . ?
C40 C41 C42 F35 177.5(5) . . . . ?
F34 C41 C42 C37 179.1(5) . . . . ?
C40 C41 C42 C37 -2.9(9) . . . . ?
C38 C37 C42 F35 -175.8(5) . . . . ?
B2 C37 C42 F35 0.7(9) . . . . ?
C38 C37 C42 C41 4.7(8) . . . . ?
B2 C37 C42 C41 -178.9(6) . . . . ?
C38 C37 B2 C43' -47.2(12) . . . . ?
C42 C37 B2 C43' 136.6(11) . . . . ?
C38 C37 B2 C31 51.0(8) . . . . ?
C42 C37 B2 C31 -125.3(7) . . . . ?
C38 C37 B2 C25 -172.3(6) . . . . ?
C42 C37 B2 C25 11.5(9) . . . . ?
C38 C37 B2 C43 -61.3(8) . . . . ?
C42 C37 B2 C43 122.5(7) . . . . ?
C38 C37 B2 C31' 79.3(9) . . . . ?
C42 C37 B2 C31' -96.9(9) . . . . ?
C26 C25 B2 C43' -76.4(10) . . . . ?
C30 C25 B2 C43' 94.6(10) . . . . ?
C26 C25 B2 C31 -173.0(6) . . . . ?
C30 C25 B2 C31 -2.0(11) . . . . ?
C26 C25 B2 C37 58.0(8) . . . . ?
C30 C25 B2 C37 -131.0(6) . . . . ?
C26 C25 B2 C43 -59.3(7) . . . . ?
C30 C25 B2 C43 111.8(7) . . . . ?
C26 C25 B2 C31' 161.8(9) . . . . ?
C30 C25 B2 C31' -27.2(11) . . . . ?
C37 B2 C31 C36 -106.6(18) . . . . ?
C25 B2 C31 C36 121.3(18) . . . . ?
C43 B2 C31 C36 9.8(19) . . . . ?
C37 B2 C31 C32 66.3(8) . . . . ?
C25 B2 C31 C32 -65.7(9) . . . . ?
C43 B2 C31 C32 -177.2(8) . . . . ?
C36 C31 C32 F26 179.0(14) . . . . ?
B2 C31 C32 F26 4.3(13) . . . . ?
C36 C31 C32 C33 2.2(18) . . . . ?
B2 C31 C32 C33 -172.5(8) . . . . ?
C31 C32 C33 F27 179.7(9) . . . . ?
F26 C32 C33 F27 2.4(14) . . . . ?
C31 C32 C33 C34 -4.9(15) . . . . ?
F26 C32 C33 C34 177.8(10) . . . . ?
F27 C33 C34 C35 -177.2(12) . . . . ?
C32 C33 C34 C35 7.4(19) . . . . ?
F27 C33 C34 F28 -5.9(18) . . . . ?
C32 C33 C34 F28 178.6(10) . . . . ?
C33 C34 C35 F29 177.4(11) . . . . ?
F28 C34 C35 F29 6.4(18) . . . . ?
C33 C34 C35 C36 -7(2) . . . . ?
F28 C34 C35 C36 -177.6(14) . . . . ?
C32 C31 C36 F30 -177.8(14) . . . . ?
B2 C31 C36 F30 -5(3) . . . . ?
C32 C31 C36 C35 -1(3) . . . . ?
B2 C31 C36 C35 171.2(13) . . . . ?
C34 C35 C36 C31 3(3) . . . . ?
F29 C35 C36 C31 179.4(16) . . . . ?
C34 C35 C36 F30 -179.8(13) . . . . ?
F29 C35 C36 F30 -4(2) . . . . ?
C31 B2 C43 C44 61.7(12) . . . . ?
C37 B2 C43 C44 175.2(9) . . . . ?
C25 B2 C43 C44 -65.2(11) . . . . ?
C31 B2 C43 C48 -121.3(11) . . . . ?
C37 B2 C43 C48 -7.7(14) . . . . ?
C25 B2 C43 C48 111.9(11) . . . . ?
C48 C43 C44 F36 178.3(7) . . . . ?
B2 C43 C44 F36 -4.0(13) . . . . ?
C48 C43 C44 C45 -2.9(16) . . . . ?
B2 C43 C44 C45 174.8(11) . . . . ?
F36 C44 C45 F37 3.2(17) . . . . ?
C43 C44 C45 F37 -175.5(11) . . . . ?
F36 C44 C45 C46 179.1(10) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
F37 C45 C46 F38 -4.2(17) . . . . ?
C44 C45 C46 F38 179.8(10) . . . . ?
F37 C45 C46 C47 177.9(11) . . . . ?
C44 C45 C46 C47 1.9(19) . . . . ?
F38 C46 C47 F39 -0.4(18) . . . . ?
C45 C46 C47 F39 177.5(12) . . . . ?
F38 C46 C47 C48 -178.7(9) . . . . ?
C45 C46 C47 C48 -0.8(18) . . . . ?
F39 C47 C48 F40 3.4(17) . . . . ?
C46 C47 C48 F40 -178.2(13) . . . . ?
F39 C47 C48 C43 179.0(10) . . . . ?
C46 C47 C48 C43 -2.6(19) . . . . ?
C44 C43 C48 F40 179.4(11) . . . . ?
B2 C43 C48 F40 1.9(18) . . . . ?
C44 C43 C48 C47 4.0(15) . . . . ?
B2 C43 C48 C47 -173.5(11) . . . . ?
C43' B2 C31' C36' 23(2) . . . . ?
C37 B2 C31' C36' -107.1(16) . . . . ?
C25 B2 C31' C36' 136.7(15) . . . . ?
C43' B2 C31' C32' -165.5(18) . . . . ?
C37 B2 C31' C32' 63.9(18) . . . . ?
C25 B2 C31' C32' -52.2(18) . . . . ?
C36' C31' C32' C33' -5(3) . . . . ?
B2 C31' C32' C33' -177.7(17) . . . . ?
C36' C31' C32' F26' 177.5(14) . . . . ?
B2 C31' C32' F26' 5(3) . . . . ?
F26' C32' C33' F27' 2(2) . . . . ?
C31' C32' C33' F27' -175.3(18) . . . . ?
F26' C32' C33' C34' 178.3(15) . . . . ?
C31' C32' C33' C34' 1(3) . . . . ?
F27' C33' C34' C35' -173(2) . . . . ?
C32' C33' C34' C35' 10(3) . . . . ?
F27' C33' C34' F28' -9(3) . . . . ?
C32' C33' C34' F28' 174.6(16) . . . . ?
F28' C34' C35' F29' 21(4) . . . . ?
C33' C34' C35' F29' -176(2) . . . . ?
F28' C34' C35' C36' -179.1(18) . . . . ?
C33' C34' C35' C36' -16(4) . . . . ?
C32' C31' C36' F30' -178.3(15) . . . . ?
B2 C31' C36' F30' -5(2) . . . . ?
C32' C31' C36' C35' 0(2) . . . . ?
B2 C31' C36' C35' 172.9(15) . . . . ?
C34' C35' C36' C31' 11(3) . . . . ?
F29' C35' C36' C31' 174.6(15) . . . . ?
C34' C35' C36' F30' -171(2) . . . . ?
F29' C35' C36' F30' -7(2) . . . . ?
C37 B2 C43' C48' -27(2) . . . . ?
C25 B2 C43' C48' 102.5(18) . . . . ?
C31' B2 C43' C48' -144.2(16) . . . . ?
C37 B2 C43' C44' 174.4(14) . . . . ?
C25 B2 C43' C44' -56.2(18) . . . . ?
C31' B2 C43' C44' 57(2) . . . . ?
C48' C43' C44' F36' -172(2) . . . . ?
B2 C43' C44' F36' -18(3) . . . . ?
C48' C43' C44' C45' 13(3) . . . . ?
B2 C43' C44' C45' 166.6(14) . . . . ?
C43' C44' C45' F37' 175.2(16) . . . . ?
F36' C44' C45' F37' -1(2) . . . . ?
C43' C44' C45' C46' -8(3) . . . . ?
F36' C44' C45' C46' 176.3(16) . . . . ?
F37' C45' C46' F38' -5(3) . . . . ?
C44' C45' C46' F38' 177.6(17) . . . . ?
F37' C45' C46' C47' -177.8(15) . . . . ?
C44' C45' C46' C47' 5(3) . . . . ?
F38' C46' C47' F39' 2(3) . . . . ?
C45' C46' C47' F39' 174.7(16) . . . . ?
F38' C46' C47' C48' -177.6(17) . . . . ?
C45' C46' C47' C48' -5(2) . . . . ?
C44' C43' C48' C47' -14(4) . . . . ?
B2 C43' C48' C47' -168.9(14) . . . . ?
C44' C43' C48' F40' 174(2) . . . . ?
B2 C43' C48' F40' 20(3) . . . . ?
F39' C47' C48' C43' -170(2) . . . . ?
C46' C47' C48' C43' 9(3) . . . . ?
F39' C47' C48' F40' 3(2) . . . . ?
C46' C47' C48' F40' -177.2(17) . . . . ?
N1 C49 C50 N2 54.2(11) . . . . ?
N1 C53 C54 N3 56.8(8) . . . . ?
N1 C57 C58 N4 51.8(10) . . . . ?
C58 C57 N1 C53 85.9(9) . . . . ?
C58 C57 N1 C49 -153.6(8) . . . . ?
C58 C57 N1 Mg1 -32.9(9) . . . . ?
C54 C53 N1 C57 -161.1(7) . . . . ?
C54 C53 N1 C49 78.4(8) . . . . ?
C54 C53 N1 Mg1 -40.2(7) . . . . ?
C50 C49 N1 C57 82.5(10) . . . . ?
C50 C49 N1 C53 -156.2(7) . . . . ?
C50 C49 N1 Mg1 -38.9(8) . . . . ?
C49 C50 N2 C51 74.6(10) . . . . ?
C49 C50 N2 C52 -169.4(9) . . . . ?
C49 C50 N2 Mg1 -39.8(10) . . . . ?
C53 C54 N3 C56 -165.1(6) . . . . ?
C53 C54 N3 C55 78.2(6) . . . . ?
C53 C54 N3 Mg1 -41.9(6) . . . . ?
C57 C58 N4 C59 -172.8(8) . . . . ?
C57 C58 N4 C60 69.8(9) . . . . ?
C57 C58 N4 Mg1 -42.2(9) . . . . ?
Si2 N5 Si1 C61 34.3(5) . . . . ?
Mg1 N5 Si1 C61 -150.1(5) . . . . ?
Si2 N5 Si1 C62 -91.1(5) . . . . ?
Mg1 N5 Si1 C62 84.5(5) . . . . ?
Si1 N5 Si2 C64 -76.1(4) . . . . ?
Mg1 N5 Si2 C64 108.1(4) . . . . ?
Si1 N5 Si2 C63 48.6(6) . . . . ?
Mg1 N5 Si2 C63 -127.3(6) . . . . ?
N1' C49' C50' N2' -53(3) . . . . ?
N1' C53' C54' N3' -58(3) . . . . ?
N1' C57' C58' N4' -54(4) . . . . ?
C58' C57' N1' C53' 155(2) . . . . ?
C58' C57' N1' C49' -86(3) . . . . ?
C58' C57' N1' Mg1 30(2) . . . . ?
C54' C53' N1' C57' -82(3) . . . . ?
C54' C53' N1' C49' 159(2) . . . . ?
C54' C53' N1' Mg1 39(2) . . . . ?
C50' C49' N1' C57' 161(2) . . . . ?
C50' C49' N1' C53' -80(3) . . . . ?
C50' C49' N1' Mg1 43(2) . . . . ?
C49' C50' N2' C52' -80(3) . . . . ?
C49' C50' N2' C51' 165(2) . . . . ?
C49' C50' N2' Mg1 36(3) . . . . ?
C53' C54' N3' C56' -73(3) . . . . ?
C53' C54' N3' C55' 174(2) . . . . ?
C53' C54' N3' Mg1 48(2) . . . . ?
C57' C58' N4' C59' -65(3) . . . . ?
C57' C58' N4' C60' -177(3) . . . . ?
C57' C58' N4' Mg1 49(3) . . . . ?
Si2' N5 Si1' C62' 60.1(18) . . . . ?
Mg1 N5 Si1' C62' -113.5(17) . . . . ?
Si2' N5 Si1' C61' -58(2) . . . . ?
Mg1 N5 Si1' C61' 128(2) . . . . ?
Si2' N5 Si1' Mg1 173.6(7) . . . . ?
Si1' N5 Si2' C63' -29.1(13) . . . . ?
Mg1 N5 Si2' C63' 144.3(12) . . . . ?
Si1' N5 Si2' C64' 90.4(12) . . . . ?
Mg1 N5 Si2' C64' -96.1(12) . . . . ?
Si1' N5 Si2' Mg1 -173.5(7) . . . . ?
N6 C65 C66 N7 61.5(14) . . . . ?
N6 C69 C70 N8 -61.1(13) . . . . ?
N6 C73 C74 N9 -60.1(12) . . . . ?
C66 C65 N6 C69 -143.2(11) . . . . ?
C66 C65 N6 C73 92.0(12) . . . . ?
C66 C65 N6 Mg2 -23.2(12) . . . . ?
C70 C69 N6 C65 159.7(10) . . . . ?
C70 C69 N6 C73 -73.3(11) . . . . ?
C70 C69 N6 Mg2 38.3(10) . . . . ?
C74 C73 N6 C65 -71.9(12) . . . . ?
C74 C73 N6 C69 160.1(9) . . . . ?
C74 C73 N6 Mg2 46.5(10) . . . . ?
C65 C66 N7 C68 -177.3(11) . . . . ?
C65 C66 N7 C67 56.0(14) . . . . ?
C65 C66 N7 Mg2 -61.8(11) . . . . ?
C69 C70 N8 C72 167.8(10) . . . . ?
C69 C70 N8 C71 -76.8(12) . . . . ?
C69 C70 N8 Mg2 50.1(11) . . . . ?
C73 C74 N9 C75 -78.7(12) . . . . ?
C73 C74 N9 C76 169.5(9) . . . . ?
C73 C74 N9 Mg2 42.7(12) . . . . ?
Si4 N10 Si3 C78 171.6(8) . . . . ?
Mg2 N10 Si3 C78 -6.3(13) . . . . ?
Si4 N10 Si3 C77 -34.1(14) . . . . ?
Mg2 N10 Si3 C77 147.9(10) . . . . ?
Mg2 N10 Si3 Si4 -177.9(11) . . . . ?
Si3 N10 Si4 C79 -53.4(9) . . . . ?
Mg2 N10 Si4 C79 124.9(7) . . . . ?
Si3 N10 Si4 C80 71.5(8) . . . . ?
Mg2 N10 Si4 C80 -110.1(6) . . . . ?
Mg2 N10 Si4 Si3 178.3(9) . . . . ?
Si3 N10 Si4 Mg2 -178.3(9) . . . . ?
N6' C65' C66' N7' -50(3) . . . . ?
N6' C69' C70' N8' -62(3) . . . . ?
N6' C73' C74' N9' 46(4) . . . . ?
C74' C73' N6' C69' 98(3) . . . . ?
C74' C73' N6' C65' -128(3) . . . . ?
C74' C73' N6' Mg2 -22(3) . . . . ?
C70' C69' N6' C73' -73(4) . . . . ?
C70' C69' N6' C65' 151(2) . . . . ?
C70' C69' N6' Mg2 50(3) . . . . ?
C66' C65' N6' C73' 142(3) . . . . ?
C66' C65' N6' C69' -79(3) . . . . ?
C66' C65' N6' Mg2 29(2) . . . . ?
C65' C66' N7' C68' -116(3) . . . . ?
C65' C66' N7' C67' 151(2) . . . . ?
C65' C66' N7' Mg2 40(3) . . . . ?
C69' C70' N8' C71' -76(2) . . . . ?
C69' C70' N8' C72' 168(2) . . . . ?
C69' C70' N8' Mg2 38(2) . . . . ?
C73' C74' N9' C76' 76(3) . . . . ?
C73' C74' N9' C75' -152(2) . . . . ?
C73' C74' N9' Mg2 -39(2) . . . . ?
Si4' N10' Si3' C78' -31.5(11) . . . . ?
Mg2 N10' Si3' C78' 152.7(12) . . . . ?
Si4' N10' Si3' C77' 79.2(16) . . . . ?
Mg2 N10' Si3' C77' -96.6(16) . . . . ?
Mg2 N10' Si3' Si4' -175.8(19) . . . . ?
Si3' N10' Si4' C79' 80.6(16) . . . . ?
Mg2 N10' Si4' C79' -102.7(15) . . . . ?
Si3' N10' Si4' C80' -38.7(14) . . . . ?
Mg2 N10' Si4' C80' 138.0(12) . . . . ?
Mg2 N10' Si4' Si3' 176.7(15) . . . . ?
Si3' N10' Si4' Mg2 -176.7(15) . . . . ?

_refine_diff_density_max         1.411
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.088

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1886058'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H39 B F20 Mg N4 O Si '
_chemical_formula_sum            'C39 H39 B F20 Mg N4 O Si'
_chemical_formula_weight         1022.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5343(11)
_cell_length_b                   14.0892(17)
_cell_length_c                   15.5860(18)
_cell_angle_alpha                93.660(6)
_cell_angle_beta                 97.234(6)
_cell_angle_gamma                96.484(6)
_cell_volume                     2273.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3843
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      20.23

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.494
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            36197
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8888
_reflns_number_gt                3868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2010-2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 1993-2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+0.4815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8888
_refine_ls_number_parameters     604
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9971(6) 0.6819(6) 0.8481(4) 0.148(3) Uani 1 1 d . U . . .
H1A H 1.046157 0.697389 0.906706 0.178 Uiso 1 1 calc R U . . .
H1B H 0.927258 0.629933 0.852602 0.178 Uiso 1 1 calc R U . . .
C2 C 1.0806(8) 0.6466(6) 0.7928(5) 0.160(3) Uani 1 1 d . U . . .
H2A H 1.095310 0.580964 0.807413 0.193 Uiso 1 1 calc R U . . .
H2B H 1.164825 0.687277 0.804211 0.193 Uiso 1 1 calc R U . . .
C3 C 0.9533(7) 0.5530(4) 0.6663(5) 0.132(2) Uani 1 1 d . . . . .
H3A H 0.924314 0.555593 0.604359 0.197 Uiso 1 1 calc R U . . .
H3B H 1.004662 0.499608 0.674485 0.197 Uiso 1 1 calc R U . . .
H3C H 0.878194 0.543395 0.697446 0.197 Uiso 1 1 calc R U . . .
C4 C 1.1452(6) 0.6507(5) 0.6504(5) 0.160(3) Uani 1 1 d . . . . .
H4A H 1.113976 0.648935 0.588338 0.241 Uiso 1 1 calc R U . . .
H4B H 1.200668 0.711061 0.668720 0.241 Uiso 1 1 calc R U . . .
H4C H 1.194431 0.596769 0.661440 0.241 Uiso 1 1 calc R U . . .
C5 C 1.0246(7) 0.8569(6) 0.8498(4) 0.138(3) Uani 1 1 d . U . . .
H5A H 1.003874 0.882508 0.906340 0.165 Uiso 1 1 calc R U . . .
H5B H 1.114432 0.841371 0.858974 0.165 Uiso 1 1 calc R U . . .
C6 C 1.0175(7) 0.9287(5) 0.7915(5) 0.134(2) Uani 1 1 d . U . . .
H6A H 1.094158 0.976892 0.807950 0.160 Uiso 1 1 calc R U . . .
H6B H 0.940825 0.961034 0.799896 0.160 Uiso 1 1 calc R U . . .
C7 C 0.9420(7) 0.9689(4) 0.6522(4) 0.141(3) Uani 1 1 d . . . . .
H7A H 0.935849 0.951361 0.589839 0.212 Uiso 1 1 calc R U . . .
H7B H 0.855219 0.968196 0.668734 0.212 Uiso 1 1 calc R U . . .
H7C H 0.989060 1.033309 0.665798 0.212 Uiso 1 1 calc R U . . .
C8 C 1.1406(6) 0.9032(4) 0.6758(5) 0.147(3) Uani 1 1 d . . . . .
H8A H 1.134981 0.883912 0.613771 0.220 Uiso 1 1 calc R U . . .
H8B H 1.185431 0.968367 0.687927 0.220 Uiso 1 1 calc R U . . .
H8C H 1.188360 0.859004 0.709399 0.220 Uiso 1 1 calc R U . . .
C9 C 0.8120(5) 0.7657(5) 0.8532(3) 0.111(2) Uani 1 1 d . U . . .
H9A H 0.815716 0.732834 0.907530 0.133 Uiso 1 1 calc R U . . .
H9B H 0.796553 0.832577 0.867432 0.133 Uiso 1 1 calc R U . . .
C10 C 0.7076(5) 0.7206(6) 0.7952(4) 0.141(3) Uani 1 1 d . U . . .
H10A H 0.628457 0.742703 0.813544 0.169 Uiso 1 1 calc R U . . .
H10B H 0.702180 0.651056 0.802493 0.169 Uiso 1 1 calc R U . . .
C11 C 0.6316(6) 0.6491(5) 0.6550(5) 0.162(3) Uani 1 1 d . . . . .
H11A H 0.628908 0.657058 0.592827 0.243 Uiso 1 1 calc R U . . .
H11B H 0.673318 0.592284 0.669134 0.243 Uiso 1 1 calc R U . . .
H11C H 0.543601 0.641322 0.669911 0.243 Uiso 1 1 calc R U . . .
C12 C 0.6430(6) 0.8156(5) 0.6804(5) 0.166(4) Uani 1 1 d . . . . .
H12A H 0.691152 0.872939 0.713215 0.249 Uiso 1 1 calc R U . . .
H12B H 0.642172 0.822188 0.618167 0.249 Uiso 1 1 calc R U . . .
H12C H 0.554240 0.808192 0.694072 0.249 Uiso 1 1 calc R U . . .
C13 C 0.7551(6) 0.6152(4) 0.4145(4) 0.139(3) Uani 1 1 d . . . . .
H13A H 0.738727 0.610896 0.351008 0.208 Uiso 1 1 calc R U . . .
H13B H 0.805519 0.564085 0.433312 0.208 Uiso 1 1 calc R U . . .
H13C H 0.672885 0.608235 0.438062 0.208 Uiso 1 1 calc R U . . .
C14 C 1.0016(6) 0.7487(6) 0.4080(4) 0.166(3) Uani 1 1 d . . . . .
H14A H 0.983464 0.742135 0.344499 0.250 Uiso 1 1 calc R U . . .
H14B H 1.048004 0.812332 0.427046 0.250 Uiso 1 1 calc R U . . .
H14C H 1.054658 0.699458 0.427674 0.250 Uiso 1 1 calc R U . . .
C15 C 0.7474(6) 0.8264(5) 0.4138(4) 0.145(3) Uani 1 1 d . . . . .
H15A H 0.730991 0.818009 0.350300 0.217 Uiso 1 1 calc R U . . .
H15B H 0.665223 0.819441 0.437427 0.217 Uiso 1 1 calc R U . . .
H15C H 0.793347 0.890293 0.431950 0.217 Uiso 1 1 calc R U . . .
C16 C 0.6513(3) 0.3711(3) -0.1317(2) 0.0402(9) Uani 1 1 d . . . . .
C17 C 0.7291(4) 0.4402(3) -0.0757(2) 0.0467(10) Uani 1 1 d . . . . .
C18 C 0.6928(4) 0.5269(3) -0.0491(3) 0.0567(11) Uani 1 1 d . . . . .
C19 C 0.5726(5) 0.5490(3) -0.0778(3) 0.0613(12) Uani 1 1 d . . . . .
C20 C 0.4904(4) 0.4840(3) -0.1324(3) 0.0589(12) Uani 1 1 d . . . . .
C21 C 0.5295(4) 0.3978(3) -0.1572(3) 0.0481(10) Uani 1 1 d . . . . .
C22 C 0.6539(3) 0.2376(3) -0.2679(2) 0.0428(9) Uani 1 1 d . . . . .
C23 C 0.6407(3) 0.3016(3) -0.3313(3) 0.0532(11) Uani 1 1 d . . . . .
C24 C 0.6314(4) 0.2769(4) -0.4193(3) 0.0714(13) Uani 1 1 d . . . . .
C25 C 0.6334(4) 0.1842(5) -0.4484(3) 0.0789(15) Uani 1 1 d . . . . .
C26 C 0.6466(4) 0.1173(4) -0.3903(3) 0.0713(13) Uani 1 1 d . . . . .
C27 C 0.6585(4) 0.1452(3) -0.3032(3) 0.0546(11) Uani 1 1 d . . . . .
C28 C 0.8374(3) 0.2500(3) -0.1426(2) 0.0367(9) Uani 1 1 d . . . . .
C29 C 0.9269(3) 0.3138(3) -0.1742(2) 0.0422(9) Uani 1 1 d . . . . .
C30 C 1.0566(3) 0.3083(3) -0.1672(2) 0.0466(10) Uani 1 1 d . . . . .
C31 C 1.1055(3) 0.2357(3) -0.1251(2) 0.0485(10) Uani 1 1 d . . . . .
C32 C 1.0227(3) 0.1695(3) -0.0936(2) 0.0438(9) Uani 1 1 d . . . . .
C33 C 0.8927(3) 0.1767(3) -0.1032(2) 0.0398(9) Uani 1 1 d . . . . .
C34 C 0.5928(3) 0.1953(2) -0.1052(2) 0.0399(9) Uani 1 1 d . . . . .
C35 C 0.6197(3) 0.2047(3) -0.0155(3) 0.0449(10) Uani 1 1 d . . . . .
C36 C 0.5466(4) 0.1606(3) 0.0408(3) 0.0537(11) Uani 1 1 d . . . . .
C37 C 0.4390(4) 0.1006(3) 0.0079(4) 0.0611(12) Uani 1 1 d . . . . .
C38 C 0.4072(3) 0.0860(3) -0.0791(4) 0.0559(11) Uani 1 1 d . . . . .
C39 C 0.4810(3) 0.1334(3) -0.1339(3) 0.0477(10) Uani 1 1 d . . . . .
N1 N 0.9377(4) 0.7673(3) 0.8215(2) 0.0811(12) Uani 1 1 d . . . . .
N2 N 1.0328(5) 0.6438(3) 0.7005(3) 0.0929(13) Uani 1 1 d . . . . .
N3 N 1.0104(4) 0.9004(3) 0.7002(3) 0.0716(10) Uani 1 1 d . . . . .
N4 N 0.7038(3) 0.7325(3) 0.7038(2) 0.0716(11) Uani 1 1 d . . . . .
O1 O 0.8761(3) 0.7447(2) 0.55717(17) 0.0740(9) Uani 1 1 d . . . . .
B1 B 0.6830(4) 0.2629(3) -0.1623(3) 0.0422(11) Uani 1 1 d . . . . .
F1 F 0.8493(2) 0.42567(16) -0.04211(14) 0.0633(6) Uani 1 1 d . . . . .
F2 F 0.7753(3) 0.59028(18) 0.00506(17) 0.0856(8) Uani 1 1 d . . . . .
F3 F 0.5361(3) 0.63397(17) -0.05310(18) 0.0913(9) Uani 1 1 d . . . . .
F4 F 0.3723(2) 0.50534(19) -0.16286(19) 0.0889(9) Uani 1 1 d . . . . .
F5 F 0.44242(19) 0.33530(16) -0.21017(15) 0.0634(6) Uani 1 1 d . . . . .
F6 F 0.6391(2) 0.39599(18) -0.30970(14) 0.0664(7) Uani 1 1 d . . . . .
F7 F 0.6205(3) 0.3453(2) -0.47562(17) 0.1047(10) Uani 1 1 d . . . . .
F8 F 0.6250(3) 0.1608(3) -0.53422(18) 0.1231(12) Uani 1 1 d . . . . .
F9 F 0.6498(3) 0.0252(2) -0.41849(18) 0.1057(10) Uani 1 1 d . . . . .
F10 F 0.6777(2) 0.07476(16) -0.24895(15) 0.0672(7) Uani 1 1 d . . . . .
F11 F 0.88552(18) 0.38834(15) -0.21629(14) 0.0585(6) Uani 1 1 d . . . . .
F12 F 1.13611(19) 0.37507(17) -0.19879(15) 0.0719(7) Uani 1 1 d . . . . .
F13 F 1.23280(19) 0.22998(17) -0.11583(16) 0.0749(7) Uani 1 1 d . . . . .
F14 F 1.06953(19) 0.09656(16) -0.05232(14) 0.0611(6) Uani 1 1 d . . . . .
F15 F 0.81998(18) 0.10611(15) -0.07057(14) 0.0552(6) Uani 1 1 d . . . . .
F16 F 0.72531(19) 0.26440(16) 0.02252(13) 0.0570(6) Uani 1 1 d . . . . .
F17 F 0.5808(2) 0.17534(18) 0.12698(17) 0.0794(8) Uani 1 1 d . . . . .
F18 F 0.3641(2) 0.05611(18) 0.06124(19) 0.0910(9) Uani 1 1 d . . . . .
F19 F 0.3015(2) 0.02552(17) -0.11297(19) 0.0857(8) Uani 1 1 d . . . . .
F20 F 0.43807(19) 0.11764(16) -0.21877(17) 0.0671(7) Uani 1 1 d . . . . .
Mg1 Mg 0.90732(12) 0.75540(10) 0.67596(8) 0.0530(4) Uani 1 1 d . . . . .
Si1 Si 0.84711(14) 0.73412(13) 0.45489(9) 0.0869(5) Uani 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
C1 C2 1.413(9) . ?
C1 N1 1.477(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.459(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.477(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.495(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.404(8) . ?
C5 N1 1.480(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.444(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.457(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.465(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.396(7) . ?
C9 N1 1.468(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.441(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.440(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.441(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.867(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.863(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.857(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(5) . ?
C16 C21 1.394(5) . ?
C16 B1 1.651(6) . ?
C17 F1 1.352(4) . ?
C17 C18 1.374(5) . ?
C18 F2 1.345(5) . ?
C18 C19 1.365(6) . ?
C19 F3 1.346(4) . ?
C19 C20 1.360(6) . ?
C20 F4 1.348(4) . ?
C20 C21 1.375(5) . ?
C21 F5 1.353(4) . ?
C22 C23 1.385(5) . ?
C22 C27 1.389(5) . ?
C22 B1 1.644(5) . ?
C23 F6 1.354(4) . ?
C23 C24 1.382(6) . ?
C24 F7 1.349(5) . ?
C24 C25 1.358(7) . ?
C25 F8 1.347(5) . ?
C25 C26 1.355(6) . ?
C26 F9 1.349(5) . ?
C26 C27 1.374(6) . ?
C27 F10 1.361(4) . ?
C28 C33 1.381(4) . ?
C28 C29 1.387(5) . ?
C28 B1 1.650(5) . ?
C29 F11 1.357(4) . ?
C29 C30 1.368(5) . ?
C30 F12 1.347(4) . ?
C30 C31 1.365(5) . ?
C31 F13 1.343(4) . ?
C31 C32 1.361(5) . ?
C32 F14 1.354(4) . ?
C32 C33 1.375(5) . ?
C33 F15 1.351(4) . ?
C34 C35 1.385(5) . ?
C34 C39 1.390(5) . ?
C34 B1 1.650(5) . ?
C35 F16 1.362(4) . ?
C35 C36 1.372(5) . ?
C36 F17 1.343(5) . ?
C36 C37 1.358(6) . ?
C37 F18 1.351(4) . ?
C37 C38 1.353(6) . ?
C38 F19 1.350(4) . ?
C38 C39 1.380(5) . ?
C39 F20 1.338(4) . ?
N1 Mg1 2.244(4) . ?
N2 Mg1 2.188(4) . ?
N3 Mg1 2.190(4) . ?
N4 Mg1 2.233(4) . ?
O1 Si1 1.579(3) . ?
O1 Mg1 1.833(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
C2 C1 N1 116.1(5) . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 N2 114.3(6) . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 114.7(5) . . ?
C6 C5 H5A 108.6 . . ?
N1 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 N3 117.9(6) . . ?
C5 C6 H6A 107.8 . . ?
N3 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
N3 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 114.9(5) . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 N4 119.6(5) . . ?
C9 C10 H10A 107.4 . . ?
N4 C10 H10A 107.4 . . ?
C9 C10 H10B 107.4 . . ?
N4 C10 H10B 107.4 . . ?
H10A C10 H10B 107.0 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 112.6(3) . . ?
C17 C16 B1 127.7(3) . . ?
C21 C16 B1 119.5(3) . . ?
F1 C17 C18 114.7(4) . . ?
F1 C17 C16 120.9(3) . . ?
C18 C17 C16 124.4(4) . . ?
F2 C18 C19 119.7(4) . . ?
F2 C18 C17 120.3(4) . . ?
C19 C18 C17 119.9(4) . . ?
F3 C19 C20 120.4(4) . . ?
F3 C19 C18 120.7(5) . . ?
C20 C19 C18 118.9(4) . . ?
F4 C20 C19 119.8(4) . . ?
F4 C20 C21 120.7(4) . . ?
C19 C20 C21 119.5(4) . . ?
F5 C21 C20 116.8(3) . . ?
F5 C21 C16 118.7(3) . . ?
C20 C21 C16 124.6(4) . . ?
C23 C22 C27 111.8(4) . . ?
C23 C22 B1 127.3(4) . . ?
C27 C22 B1 120.3(3) . . ?
F6 C23 C24 114.8(4) . . ?
F6 C23 C22 120.8(4) . . ?
C24 C23 C22 124.4(4) . . ?
F7 C24 C25 120.6(5) . . ?
F7 C24 C23 119.6(5) . . ?
C25 C24 C23 119.8(5) . . ?
F8 C25 C26 121.2(5) . . ?
F8 C25 C24 119.5(5) . . ?
C26 C25 C24 119.3(5) . . ?
F9 C26 C25 119.7(5) . . ?
F9 C26 C27 121.2(5) . . ?
C25 C26 C27 119.1(5) . . ?
F10 C27 C26 115.5(4) . . ?
F10 C27 C22 119.0(4) . . ?
C26 C27 C22 125.5(4) . . ?
C33 C28 C29 112.6(3) . . ?
C33 C28 B1 128.0(3) . . ?
C29 C28 B1 119.1(3) . . ?
F11 C29 C30 115.7(3) . . ?
F11 C29 C28 118.9(3) . . ?
C30 C29 C28 125.3(3) . . ?
F12 C30 C31 120.1(3) . . ?
F12 C30 C29 120.8(4) . . ?
C31 C30 C29 119.1(3) . . ?
F13 C31 C32 121.1(4) . . ?
F13 C31 C30 120.1(4) . . ?
C32 C31 C30 118.7(3) . . ?
F14 C32 C31 119.4(3) . . ?
F14 C32 C33 120.1(3) . . ?
C31 C32 C33 120.4(3) . . ?
F15 C33 C32 115.1(3) . . ?
F15 C33 C28 121.1(3) . . ?
C32 C33 C28 123.8(3) . . ?
C35 C34 C39 112.2(3) . . ?
C35 C34 B1 118.9(3) . . ?
C39 C34 B1 128.6(3) . . ?
F16 C35 C36 115.3(4) . . ?
F16 C35 C34 119.0(3) . . ?
C36 C35 C34 125.7(4) . . ?
F17 C36 C37 120.2(4) . . ?
F17 C36 C35 121.0(4) . . ?
C37 C36 C35 118.9(4) . . ?
F18 C37 C38 120.2(4) . . ?
F18 C37 C36 120.7(5) . . ?
C38 C37 C36 119.2(4) . . ?
F19 C38 C37 120.0(4) . . ?
F19 C38 C39 119.5(4) . . ?
C37 C38 C39 120.5(4) . . ?
F20 C39 C38 115.9(4) . . ?
F20 C39 C34 120.5(4) . . ?
C38 C39 C34 123.6(4) . . ?
C9 N1 C1 109.0(5) . . ?
C9 N1 C5 113.2(5) . . ?
C1 N1 C5 111.7(5) . . ?
C9 N1 Mg1 109.0(3) . . ?
C1 N1 Mg1 106.5(4) . . ?
C5 N1 Mg1 107.1(3) . . ?
C2 N2 C3 113.4(5) . . ?
C2 N2 C4 108.9(6) . . ?
C3 N2 C4 105.3(5) . . ?
C2 N2 Mg1 110.5(4) . . ?
C3 N2 Mg1 105.2(3) . . ?
C4 N2 Mg1 113.4(3) . . ?
C6 N3 C7 107.8(5) . . ?
C6 N3 C8 109.9(5) . . ?
C7 N3 C8 108.9(5) . . ?
C6 N3 Mg1 107.9(4) . . ?
C7 N3 Mg1 111.4(3) . . ?
C8 N3 Mg1 110.8(3) . . ?
C11 N4 C10 109.3(5) . . ?
C11 N4 C12 108.6(5) . . ?
C10 N4 C12 111.2(5) . . ?
C11 N4 Mg1 112.3(3) . . ?
C10 N4 Mg1 107.4(3) . . ?
C12 N4 Mg1 108.0(3) . . ?
Si1 O1 Mg1 179.0(2) . . ?
C22 B1 C34 115.0(3) . . ?
C22 B1 C28 101.5(3) . . ?
C34 B1 C28 112.9(3) . . ?
C22 B1 C16 113.1(3) . . ?
C34 B1 C16 101.6(3) . . ?
C28 B1 C16 113.2(3) . . ?
O1 Mg1 N2 101.54(17) . . ?
O1 Mg1 N3 100.85(15) . . ?
N2 Mg1 N3 113.00(18) . . ?
O1 Mg1 N4 98.63(14) . . ?
N2 Mg1 N4 119.59(18) . . ?
N3 Mg1 N4 118.00(16) . . ?
O1 Mg1 N1 177.89(15) . . ?
N2 Mg1 N1 79.56(17) . . ?
N3 Mg1 N1 80.29(16) . . ?
N4 Mg1 N1 79.26(14) . . ?
O1 Si1 C15 111.3(3) . . ?
O1 Si1 C14 109.6(2) . . ?
C15 Si1 C14 108.3(3) . . ?
O1 Si1 C13 111.5(2) . . ?
C15 Si1 C13 106.6(3) . . ?
C14 Si1 C13 109.5(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A F16 0.99 2.50 3.318(7) 139.5 2_766 yes
C5 H5A F14 0.99 2.50 3.471(7) 165.3 2_766 yes
C6 H6A F19 0.99 2.37 3.275(7) 150.9 1_666 yes
C7 H7B F9 0.98 2.64 3.336(7) 128.2 1_566 yes
C9 H9A F2 0.99 2.62 3.553(6) 156.4 1_556 yes

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.046

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2a
_database_code_depnum_ccdc_archive 'CCDC 1886061'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C18 H48 Mg N5 Si2'
_chemical_formula_sum            'C50 H60 B F24 Mg N5 Si2'
_chemical_formula_weight         1278.33

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9893(19)
_cell_length_b                   13.535(2)
_cell_length_c                   20.255(3)
_cell_angle_alpha                71.580(5)
_cell_angle_beta                 72.955(5)
_cell_angle_gamma                81.082(5)
_cell_volume                     2974.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3256
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.427
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            29826
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10471
_reflns_number_gt                5861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 1993-2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+3.5399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10471
_refine_ls_number_parameters     748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7424(4) 0.3811(3) 0.9360(3) 0.0447(13) Uani 1 1 d . . . . .
H1A H 0.708687 0.421895 0.970321 0.067 Uiso 1 1 calc R U . . .
H1B H 0.826023 0.391791 0.915783 0.067 Uiso 1 1 calc R U . . .
H1C H 0.702991 0.403867 0.897037 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5618(4) 0.2294(4) 1.0248(3) 0.0523(14) Uani 1 1 d . . . . .
H2A H 0.535367 0.271162 1.058962 0.078 Uiso 1 1 calc R U . . .
H2B H 0.520401 0.255993 0.986871 0.078 Uiso 1 1 calc R U . . .
H2C H 0.545239 0.156404 1.050282 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7913(4) 0.2017(4) 1.0605(2) 0.0460(13) Uani 1 1 d . . . . .
H3A H 0.753149 0.244110 1.093289 0.069 Uiso 1 1 calc R U . . .
H3B H 0.782230 0.127694 1.086540 0.069 Uiso 1 1 calc R U . . .
H3C H 0.874604 0.214215 1.041947 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6618(6) -0.0192(4) 1.0330(3) 0.0737(19) Uani 1 1 d . . . . .
H4A H 0.656172 -0.093242 1.039248 0.111 Uiso 1 1 calc R U . . .
H4B H 0.693026 -0.012449 1.070899 0.111 Uiso 1 1 calc R U . . .
H4C H 0.584007 0.017255 1.036200 0.111 Uiso 1 1 calc R U . . .
C5 C 0.9034(5) -0.0415(4) 0.9429(3) 0.0579(15) Uani 1 1 d . . . . .
H5A H 0.889355 -0.115233 0.954362 0.087 Uiso 1 1 calc R U . . .
H5B H 0.958778 -0.019872 0.895411 0.087 Uiso 1 1 calc R U . . .
H5C H 0.936121 -0.032102 0.979410 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6944(4) 0.0153(4) 0.8766(3) 0.0498(14) Uani 1 1 d . . . . .
H6A H 0.684176 -0.059390 0.889169 0.075 Uiso 1 1 calc R U . . .
H6B H 0.618113 0.054480 0.878550 0.075 Uiso 1 1 calc R U . . .
H6C H 0.745595 0.038187 0.827723 0.075 Uiso 1 1 calc R U . . .
C7 C 1.0900(4) 0.2455(4) 0.7150(2) 0.0417(12) Uani 1 1 d . . . . .
H7A H 1.082226 0.317413 0.683327 0.050 Uiso 1 1 calc R U . . .
H7B H 1.151928 0.205440 0.687402 0.050 Uiso 1 1 calc R U . . .
C8 C 1.1238(4) 0.2483(4) 0.7804(3) 0.0402(12) Uani 1 1 d . . . . .
H8A H 1.130993 0.176282 0.811993 0.048 Uiso 1 1 calc R U . . .
H8B H 1.200961 0.277925 0.764990 0.048 Uiso 1 1 calc R U . . .
C9 C 1.0520(5) 0.4241(3) 0.7849(3) 0.0475(13) Uani 1 1 d . . . . .
H9A H 0.993973 0.465826 0.812303 0.071 Uiso 1 1 calc R U . . .
H9B H 1.130819 0.439593 0.782035 0.071 Uiso 1 1 calc R U . . .
H9C H 1.041799 0.441323 0.736198 0.071 Uiso 1 1 calc R U . . .
C10 C 1.0574(4) 0.2869(4) 0.8940(2) 0.0430(12) Uani 1 1 d . . . . .
H10A H 1.047307 0.212703 0.919031 0.064 Uiso 1 1 calc R U . . .
H10B H 1.137306 0.302370 0.888728 0.064 Uiso 1 1 calc R U . . .
H10C H 1.001619 0.329148 0.922016 0.064 Uiso 1 1 calc R U . . .
C11 C 0.9104(4) 0.2352(3) 0.6813(2) 0.0443(13) Uani 1 1 d . . . . .
H11A H 0.848385 0.187824 0.691685 0.053 Uiso 1 1 calc R U . . .
H11B H 0.963992 0.235627 0.633562 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8559(5) 0.3440(4) 0.6790(2) 0.0522(15) Uani 1 1 d . . . . .
H12A H 0.918671 0.392873 0.661201 0.063 Uiso 1 1 calc R U . . .
H12B H 0.806925 0.365005 0.644402 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6697(5) 0.3071(4) 0.7693(3) 0.0616(16) Uani 1 1 d . . . . .
H13A H 0.683454 0.232203 0.774043 0.092 Uiso 1 1 calc R U . . .
H13B H 0.621116 0.317576 0.815110 0.092 Uiso 1 1 calc R U . . .
H13C H 0.629600 0.340965 0.731307 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7580(5) 0.4663(4) 0.7439(3) 0.0639(18) Uani 1 1 d . . . . .
H14A H 0.831924 0.498728 0.731425 0.096 Uiso 1 1 calc R U . . .
H14B H 0.717337 0.499108 0.706066 0.096 Uiso 1 1 calc R U . . .
H14C H 0.708853 0.475719 0.789869 0.096 Uiso 1 1 calc R U . . .
C15 C 0.9999(4) 0.0800(3) 0.7542(2) 0.0316(11) Uani 1 1 d . . . . .
H15A H 0.924508 0.047788 0.779681 0.038 Uiso 1 1 calc R U . . .
H15B H 1.050155 0.057675 0.788031 0.038 Uiso 1 1 calc R U . . .
C16 C 1.0577(4) 0.0358(3) 0.6906(3) 0.0391(12) Uani 1 1 d . . . . .
H16A H 1.116621 0.083448 0.655246 0.047 Uiso 1 1 calc R U . . .
H16B H 1.099199 -0.032431 0.708016 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9089(5) -0.0695(4) 0.6966(3) 0.0587(15) Uani 1 1 d . . . . .
H17A H 0.865877 -0.061023 0.743956 0.088 Uiso 1 1 calc R U . . .
H17B H 0.853507 -0.076857 0.671452 0.088 Uiso 1 1 calc R U . . .
H17C H 0.962849 -0.131920 0.702734 0.088 Uiso 1 1 calc R U . . .
C18 C 1.0379(5) 0.0082(4) 0.5844(3) 0.0658(17) Uani 1 1 d . . . . .
H18A H 1.082604 0.069301 0.555552 0.099 Uiso 1 1 calc R U . . .
H18B H 1.091543 -0.054449 0.590882 0.099 Uiso 1 1 calc R U . . .
H18C H 0.982201 0.000613 0.559601 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4761(3) 0.6024(3) 0.6388(2) 0.0209(9) Uani 1 1 d . . . . .
C20 C 0.5832(3) 0.6338(3) 0.5910(2) 0.0245(9) Uani 1 1 d . . . . .
H20 H 0.606529 0.700466 0.585719 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6569(3) 0.5719(3) 0.5510(2) 0.0251(9) Uani 1 1 d . . . . .
C22 C 0.6259(3) 0.4739(3) 0.5577(2) 0.0270(10) Uani 1 1 d . . . . .
H22 H 0.675861 0.431069 0.530319 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5208(3) 0.4400(3) 0.6050(2) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.4472(3) 0.5036(3) 0.6442(2) 0.0232(9) Uani 1 1 d . . . . .
H24 H 0.374789 0.478938 0.675772 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4893(4) 0.3329(4) 0.6154(3) 0.0402(12) Uani 1 1 d . . . . .
C26 C 0.7724(4) 0.6063(3) 0.5022(3) 0.0386(12) Uani 1 1 d . . . . .
C27 C 0.2987(3) 0.6209(3) 0.7550(2) 0.0204(9) Uani 1 1 d . . . . .
C28 C 0.3444(3) 0.5363(3) 0.8024(2) 0.0241(9) Uani 1 1 d . . . . .
H28 H 0.420383 0.506389 0.785230 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2839(3) 0.4942(3) 0.8732(2) 0.0248(9) Uani 1 1 d . . . . .
C30 C 0.1718(3) 0.5339(3) 0.9004(2) 0.0255(10) Uani 1 1 d . . . . .
H30 H 0.129740 0.504908 0.948928 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1235(3) 0.6164(3) 0.8549(2) 0.0219(9) Uani 1 1 d . . . . .
C32 C 0.1851(3) 0.6593(3) 0.7841(2) 0.0219(9) Uani 1 1 d . . . . .
H32 H 0.149383 0.716587 0.754262 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3417(4) 0.4072(4) 0.9208(3) 0.0391(12) Uani 1 1 d . . . . .
C34 C 0.0020(4) 0.6594(3) 0.8823(2) 0.0307(10) Uani 1 1 d . . . . .
C35 C 0.4441(3) 0.7595(3) 0.7017(2) 0.0213(9) Uani 1 1 d . . . . .
C36 C 0.3942(3) 0.8581(3) 0.7071(2) 0.0239(9) Uani 1 1 d . . . . .
H36 H 0.328768 0.886898 0.688143 0.029 Uiso 1 1 calc R U . . .
C37 C 0.4368(3) 0.9151(3) 0.7391(2) 0.0223(9) Uani 1 1 d . . . . .
C38 C 0.5320(4) 0.8762(3) 0.7678(2) 0.0271(10) Uani 1 1 d . . . . .
H38 H 0.561282 0.915346 0.789879 0.033 Uiso 1 1 calc R U . . .
C39 C 0.5831(3) 0.7787(3) 0.7633(2) 0.0253(10) Uani 1 1 d . . . . .
C40 C 0.5401(3) 0.7235(3) 0.7300(2) 0.0243(9) Uani 1 1 d . . . . .
H40 H 0.578242 0.657730 0.726413 0.029 Uiso 1 1 calc R U . . .
C41 C 0.3778(4) 1.0195(3) 0.7436(2) 0.0330(11) Uani 1 1 d . . . . .
C42 C 0.6829(4) 0.7293(3) 0.7952(3) 0.0349(11) Uani 1 1 d . . . . .
C43 C 0.3101(3) 0.7419(3) 0.6171(2) 0.0217(9) Uani 1 1 d . . . . .
C44 C 0.3498(3) 0.8292(3) 0.5606(2) 0.0249(9) Uani 1 1 d . . . . .
H44 H 0.412931 0.862732 0.561639 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3006(3) 0.8689(3) 0.5029(2) 0.0257(10) Uani 1 1 d . . . . .
C46 C 0.2078(4) 0.8233(3) 0.4996(2) 0.0271(10) Uani 1 1 d . . . . .
H46 H 0.174565 0.850156 0.459640 0.033 Uiso 1 1 calc R U . . .
C47 C 0.1645(3) 0.7381(3) 0.5554(2) 0.0237(9) Uani 1 1 d . . . . .
C48 C 0.2149(3) 0.6983(3) 0.6126(2) 0.0230(9) Uani 1 1 d . . . . .
H48 H 0.183772 0.639208 0.650333 0.028 Uiso 1 1 calc R U . . .
C49 C 0.3458(4) 0.9633(4) 0.4442(3) 0.0416(12) Uani 1 1 d . . . . .
C50 C 0.0620(4) 0.6914(3) 0.5533(2) 0.0337(11) Uani 1 1 d . . . . .
N5 N 0.7818(3) 0.1691(2) 0.92258(17) 0.0265(8) Uani 1 1 d . . . . .
N1 N 0.9767(3) 0.1956(2) 0.73745(18) 0.0285(8) Uani 1 1 d . . . . .
N2 N 1.0363(3) 0.3119(3) 0.82149(18) 0.0316(9) Uani 1 1 d . . . . .
N3 N 0.7824(4) 0.3530(3) 0.75059(19) 0.0405(10) Uani 1 1 d . . . . .
N4 N 0.9748(3) 0.0219(3) 0.6544(2) 0.0387(10) Uani 1 1 d . . . . .
B1 B 0.3816(4) 0.6823(3) 0.6776(2) 0.0212(10) Uani 1 1 d . . . . .
F1 F 0.7760(2) 0.7094(2) 0.47848(16) 0.0618(9) Uani 1 1 d . . . . .
F2 F 0.8587(2) 0.5707(3) 0.53430(18) 0.0712(10) Uani 1 1 d . . . . .
F3 F 0.8025(3) 0.5729(2) 0.44368(16) 0.0681(9) Uani 1 1 d . . . . .
F4 F 0.5092(3) 0.3094(2) 0.55392(17) 0.0711(10) Uani 1 1 d . . . . .
F5 F 0.3804(3) 0.3178(3) 0.6466(3) 0.1228(19) Uani 1 1 d . . . . .
F6 F 0.5530(4) 0.2602(2) 0.6506(2) 0.1025(15) Uani 1 1 d . . . . .
F7 F 0.4528(3) 0.9793(3) 0.43816(17) 0.0793(11) Uani 1 1 d . . . . .
F8 F 0.2824(4) 1.0484(2) 0.4501(2) 0.141(2) Uani 1 1 d . . . . .
F9 F 0.3463(3) 0.9583(3) 0.37929(16) 0.0842(11) Uani 1 1 d . . . . .
F10 F -0.0339(2) 0.7544(2) 0.5570(2) 0.0788(11) Uani 1 1 d . . . . .
F11 F 0.0801(3) 0.6644(3) 0.49268(15) 0.0646(9) Uani 1 1 d . . . . .
F12 F 0.0334(2) 0.6039(2) 0.60608(15) 0.0567(8) Uani 1 1 d . . . . .
F13 F 0.2833(3) 0.3749(3) 0.98593(17) 0.1066(16) Uani 1 1 d . . . . .
F14 F 0.4436(3) 0.4307(3) 0.9210(2) 0.1059(15) Uani 1 1 d . . . . .
F15 F 0.3709(4) 0.3251(2) 0.89581(19) 0.0964(14) Uani 1 1 d . . . . .
F16 F -0.0241(2) 0.6542(2) 0.95212(13) 0.0442(7) Uani 1 1 d . . . . .
F17 F -0.0190(2) 0.7584(2) 0.84830(15) 0.0582(8) Uani 1 1 d . . . . .
F18 F -0.0786(2) 0.6065(3) 0.87729(19) 0.0718(11) Uani 1 1 d . . . . .
F19 F 0.2704(2) 1.0110(2) 0.78915(16) 0.0583(8) Uani 1 1 d . . . . .
F20 F 0.4350(3) 1.07287(19) 0.76636(17) 0.0563(8) Uani 1 1 d . . . . .
F21 F 0.3611(3) 1.08049(18) 0.68070(15) 0.0532(8) Uani 1 1 d . . . . .
F22 F 0.7156(2) 0.7886(2) 0.82730(16) 0.0502(8) Uani 1 1 d . . . . .
F23 F 0.6581(2) 0.6379(2) 0.84475(15) 0.0502(8) Uani 1 1 d . . . . .
F24 F 0.7787(2) 0.7090(2) 0.74544(16) 0.0519(8) Uani 1 1 d . . . . .
Mg1 Mg 0.87225(12) 0.25318(10) 0.82895(7) 0.0242(3) Uani 1 1 d . . . . .
Si1 Si 0.76216(12) 0.03984(10) 0.94224(7) 0.0377(3) Uani 1 1 d . . . . .
Si2 Si 0.72223(11) 0.23830(9) 0.98374(6) 0.0302(3) Uani 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
C1 Si2 1.886(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si2 1.865(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si2 1.868(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.881(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.873(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.880(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N1 1.495(5) . ?
C7 C8 1.508(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.482(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.479(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.488(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.492(5) . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.491(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.471(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N3 1.486(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.492(5) . ?
C15 C16 1.527(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.461(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N4 1.458(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.452(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.395(5) . ?
C19 C24 1.396(5) . ?
C19 B1 1.646(5) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 C26 1.490(6) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C25 1.489(6) . ?
C24 H24 0.9500 . ?
C25 F5 1.289(5) . ?
C25 F6 1.306(5) . ?
C25 F4 1.327(5) . ?
C26 F1 1.328(5) . ?
C26 F2 1.330(5) . ?
C26 F3 1.333(5) . ?
C27 C28 1.398(5) . ?
C27 C32 1.405(5) . ?
C27 B1 1.630(6) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 C33 1.489(6) . ?
C30 C31 1.376(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C34 1.495(5) . ?
C32 H32 0.9500 . ?
C33 F13 1.270(5) . ?
C33 F14 1.310(5) . ?
C33 F15 1.319(5) . ?
C34 F17 1.322(5) . ?
C34 F18 1.333(5) . ?
C34 F16 1.337(5) . ?
C35 C40 1.389(5) . ?
C35 C36 1.400(5) . ?
C35 B1 1.634(6) . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(5) . ?
C37 C41 1.496(5) . ?
C38 C39 1.385(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(5) . ?
C39 C42 1.493(6) . ?
C40 H40 0.9500 . ?
C41 F20 1.325(5) . ?
C41 F21 1.334(5) . ?
C41 F19 1.343(5) . ?
C42 F23 1.334(5) . ?
C42 F22 1.341(5) . ?
C42 F24 1.345(5) . ?
C43 C44 1.390(5) . ?
C43 C48 1.400(5) . ?
C43 B1 1.632(6) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(6) . ?
C45 C49 1.489(6) . ?
C46 C47 1.377(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(5) . ?
C47 C50 1.483(6) . ?
C48 H48 0.9500 . ?
C49 F8 1.297(5) . ?
C49 F7 1.298(5) . ?
C49 F9 1.335(5) . ?
C50 F10 1.319(5) . ?
C50 F12 1.332(5) . ?
C50 F11 1.338(5) . ?
N5 Si1 1.706(3) . ?
N5 Si2 1.711(3) . ?
N5 Mg1 1.970(4) . ?
N1 Mg1 2.205(3) . ?
N2 Mg1 2.181(4) . ?
N3 Mg1 2.169(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 110.1(4) . . ?
N1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C7 111.6(4) . . ?
N2 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 111.3(4) . . ?
N1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C11 113.1(4) . . ?
N3 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 117.0(4) . . ?
N1 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
N1 C15 H15B 108.0 . . ?
C16 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
N4 C16 C15 113.3(4) . . ?
N4 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 115.8(3) . . ?
C20 C19 B1 122.2(3) . . ?
C24 C19 B1 121.5(3) . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 C26 121.4(4) . . ?
C22 C21 C26 118.3(4) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 C25 119.0(4) . . ?
C24 C23 C25 120.4(4) . . ?
C23 C24 C19 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
F5 C25 F6 108.8(5) . . ?
F5 C25 F4 104.9(4) . . ?
F6 C25 F4 102.6(4) . . ?
F5 C25 C23 113.8(4) . . ?
F6 C25 C23 112.7(4) . . ?
F4 C25 C23 113.1(4) . . ?
F1 C26 F2 106.4(4) . . ?
F1 C26 F3 106.1(4) . . ?
F2 C26 F3 105.7(4) . . ?
F1 C26 C21 113.0(4) . . ?
F2 C26 C21 112.2(4) . . ?
F3 C26 C21 112.9(4) . . ?
C28 C27 C32 115.2(4) . . ?
C28 C27 B1 120.9(3) . . ?
C32 C27 B1 122.9(3) . . ?
C29 C28 C27 122.8(4) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 C33 119.1(4) . . ?
C30 C29 C33 120.2(4) . . ?
C31 C30 C29 118.1(4) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 C34 119.3(4) . . ?
C32 C31 C34 119.7(4) . . ?
C31 C32 C27 122.2(3) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
F13 C33 F14 107.6(5) . . ?
F13 C33 F15 106.8(4) . . ?
F14 C33 F15 101.8(4) . . ?
F13 C33 C29 115.9(4) . . ?
F14 C33 C29 111.9(4) . . ?
F15 C33 C29 111.7(4) . . ?
F17 C34 F18 106.7(4) . . ?
F17 C34 F16 105.7(3) . . ?
F18 C34 F16 104.8(4) . . ?
F17 C34 C31 113.9(4) . . ?
F18 C34 C31 112.2(3) . . ?
F16 C34 C31 112.9(3) . . ?
C40 C35 C36 115.3(4) . . ?
C40 C35 B1 121.0(3) . . ?
C36 C35 B1 122.8(3) . . ?
C37 C36 C35 122.3(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 C41 119.1(4) . . ?
C38 C37 C41 119.9(4) . . ?
C39 C38 C37 118.1(4) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 C42 121.6(4) . . ?
C40 C39 C42 118.3(3) . . ?
C39 C40 C35 123.3(4) . . ?
C39 C40 H40 118.3 . . ?
C35 C40 H40 118.3 . . ?
F20 C41 F21 107.0(4) . . ?
F20 C41 F19 106.1(4) . . ?
F21 C41 F19 104.9(4) . . ?
F20 C41 C37 113.7(4) . . ?
F21 C41 C37 112.7(4) . . ?
F19 C41 C37 111.8(4) . . ?
F23 C42 F22 106.6(4) . . ?
F23 C42 F24 105.8(3) . . ?
F22 C42 F24 106.4(3) . . ?
F23 C42 C39 112.2(4) . . ?
F22 C42 C39 113.2(3) . . ?
F24 C42 C39 112.2(4) . . ?
C44 C43 C48 115.5(4) . . ?
C44 C43 B1 122.5(4) . . ?
C48 C43 B1 121.3(3) . . ?
C45 C44 C43 122.3(4) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 C49 119.1(4) . . ?
C44 C45 C49 120.1(4) . . ?
C47 C46 C45 118.5(4) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 C50 118.6(4) . . ?
C48 C47 C50 121.1(4) . . ?
C47 C48 C43 122.5(4) . . ?
C47 C48 H48 118.7 . . ?
C43 C48 H48 118.7 . . ?
F8 C49 F7 107.3(5) . . ?
F8 C49 F9 104.0(4) . . ?
F7 C49 F9 104.8(4) . . ?
F8 C49 C45 113.3(4) . . ?
F7 C49 C45 114.2(4) . . ?
F9 C49 C45 112.5(4) . . ?
F10 C50 F12 105.8(4) . . ?
F10 C50 F11 105.9(4) . . ?
F12 C50 F11 104.6(4) . . ?
F10 C50 C47 113.5(4) . . ?
F12 C50 C47 114.0(4) . . ?
F11 C50 C47 112.3(4) . . ?
Si1 N5 Si2 122.2(2) . . ?
Si1 N5 Mg1 124.20(18) . . ?
Si2 N5 Mg1 113.64(18) . . ?
C15 N1 C11 110.5(3) . . ?
C15 N1 C7 109.3(3) . . ?
C11 N1 C7 112.0(4) . . ?
C15 N1 Mg1 115.4(2) . . ?
C11 N1 Mg1 105.4(2) . . ?
C7 N1 Mg1 104.0(2) . . ?
C9 N2 C8 109.8(3) . . ?
C9 N2 C10 108.4(3) . . ?
C8 N2 C10 107.8(3) . . ?
C9 N2 Mg1 117.4(3) . . ?
C8 N2 Mg1 102.1(2) . . ?
C10 N2 Mg1 110.9(3) . . ?
C13 N3 C14 107.9(4) . . ?
C13 N3 C12 110.9(4) . . ?
C14 N3 C12 106.8(4) . . ?
C13 N3 Mg1 104.8(3) . . ?
C14 N3 Mg1 120.5(3) . . ?
C12 N3 Mg1 105.8(3) . . ?
C18 N4 C17 108.8(4) . . ?
C18 N4 C16 109.4(4) . . ?
C17 N4 C16 111.0(4) . . ?
C27 B1 C43 113.7(3) . . ?
C27 B1 C35 101.1(3) . . ?
C43 B1 C35 114.7(3) . . ?
C27 B1 C19 112.3(3) . . ?
C43 B1 C19 102.5(3) . . ?
C35 B1 C19 112.9(3) . . ?
N5 Mg1 N3 119.92(16) . . ?
N5 Mg1 N2 119.75(15) . . ?
N3 Mg1 N2 113.11(16) . . ?
N5 Mg1 N1 126.64(14) . . ?
N3 Mg1 N1 83.59(13) . . ?
N2 Mg1 N1 84.17(13) . . ?
N5 Si1 C5 111.4(2) . . ?
N5 Si1 C6 111.3(2) . . ?
C5 Si1 C6 109.6(2) . . ?
N5 Si1 C4 115.6(2) . . ?
C5 Si1 C4 104.3(3) . . ?
C6 Si1 C4 104.2(3) . . ?
N5 Si2 C2 115.1(2) . . ?
N5 Si2 C3 113.75(19) . . ?
C2 Si2 C3 106.2(2) . . ?
N5 Si2 C1 108.44(19) . . ?
C2 Si2 C1 105.4(2) . . ?
C3 Si2 C1 107.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 N2 -62.1(5) . . . . ?
N1 C11 C12 N3 -53.6(6) . . . . ?
N1 C15 C16 N4 -83.4(5) . . . . ?
C24 C19 C20 C21 0.2(6) . . . . ?
B1 C19 C20 C21 -171.6(4) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C19 C20 C21 C26 -178.1(4) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C26 C21 C22 C23 177.6(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C21 C22 C23 C25 -176.9(4) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C25 C23 C24 C19 176.8(4) . . . . ?
C20 C19 C24 C23 0.5(6) . . . . ?
B1 C19 C24 C23 172.4(4) . . . . ?
C22 C23 C25 F5 -164.6(4) . . . . ?
C24 C23 C25 F5 17.5(7) . . . . ?
C22 C23 C25 F6 70.8(6) . . . . ?
C24 C23 C25 F6 -107.1(5) . . . . ?
C22 C23 C25 F4 -45.1(6) . . . . ?
C24 C23 C25 F4 137.1(4) . . . . ?
C20 C21 C26 F1 -26.2(6) . . . . ?
C22 C21 C26 F1 156.1(4) . . . . ?
C20 C21 C26 F2 94.1(5) . . . . ?
C22 C21 C26 F2 -83.7(5) . . . . ?
C20 C21 C26 F3 -146.6(4) . . . . ?
C22 C21 C26 F3 35.6(6) . . . . ?
C32 C27 C28 C29 -1.2(6) . . . . ?
B1 C27 C28 C29 167.8(4) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C27 C28 C29 C33 -177.2(4) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C33 C29 C30 C31 178.0(4) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C29 C30 C31 C34 178.8(4) . . . . ?
C30 C31 C32 C27 0.4(6) . . . . ?
C34 C31 C32 C27 -178.7(4) . . . . ?
C28 C27 C32 C31 0.3(5) . . . . ?
B1 C27 C32 C31 -168.4(4) . . . . ?
C28 C29 C33 F13 177.2(4) . . . . ?
C30 C29 C33 F13 -1.3(7) . . . . ?
C28 C29 C33 F14 53.4(6) . . . . ?
C30 C29 C33 F14 -125.1(5) . . . . ?
C28 C29 C33 F15 -60.1(6) . . . . ?
C30 C29 C33 F15 121.4(5) . . . . ?
C30 C31 C34 F17 154.0(4) . . . . ?
C32 C31 C34 F17 -26.8(5) . . . . ?
C30 C31 C34 F18 -84.7(5) . . . . ?
C32 C31 C34 F18 94.5(5) . . . . ?
C30 C31 C34 F16 33.5(5) . . . . ?
C32 C31 C34 F16 -147.4(4) . . . . ?
C40 C35 C36 C37 -0.7(6) . . . . ?
B1 C35 C36 C37 168.6(4) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C35 C36 C37 C41 -179.3(4) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C41 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C37 C38 C39 C42 -177.7(4) . . . . ?
C38 C39 C40 C35 -1.9(6) . . . . ?
C42 C39 C40 C35 176.7(4) . . . . ?
C36 C35 C40 C39 1.7(6) . . . . ?
B1 C35 C40 C39 -167.8(4) . . . . ?
C36 C37 C41 F20 -171.4(4) . . . . ?
C38 C37 C41 F20 9.5(6) . . . . ?
C36 C37 C41 F21 -49.4(5) . . . . ?
C38 C37 C41 F21 131.5(4) . . . . ?
C36 C37 C41 F19 68.5(5) . . . . ?
C38 C37 C41 F19 -110.6(4) . . . . ?
C38 C39 C42 F23 120.6(4) . . . . ?
C40 C39 C42 F23 -58.0(5) . . . . ?
C38 C39 C42 F22 -0.1(6) . . . . ?
C40 C39 C42 F22 -178.7(4) . . . . ?
C38 C39 C42 F24 -120.5(4) . . . . ?
C40 C39 C42 F24 61.0(5) . . . . ?
C48 C43 C44 C45 -1.6(5) . . . . ?
B1 C43 C44 C45 168.8(3) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C43 C44 C45 C49 179.4(4) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C49 C45 C46 C47 -177.9(4) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C45 C46 C47 C50 177.7(4) . . . . ?
C46 C47 C48 C43 0.4(6) . . . . ?
C50 C47 C48 C43 -178.6(4) . . . . ?
C44 C43 C48 C47 1.0(5) . . . . ?
B1 C43 C48 C47 -169.5(3) . . . . ?
C46 C45 C49 F8 79.0(6) . . . . ?
C44 C45 C49 F8 -99.6(6) . . . . ?
C46 C45 C49 F7 -157.8(4) . . . . ?
C44 C45 C49 F7 23.6(6) . . . . ?
C46 C45 C49 F9 -38.5(6) . . . . ?
C44 C45 C49 F9 142.8(4) . . . . ?
C46 C47 C50 F10 -64.6(5) . . . . ?
C48 C47 C50 F10 114.4(4) . . . . ?
C46 C47 C50 F12 174.2(4) . . . . ?
C48 C47 C50 F12 -6.8(6) . . . . ?
C46 C47 C50 F11 55.5(5) . . . . ?
C48 C47 C50 F11 -125.5(4) . . . . ?
C16 C15 N1 C11 52.6(5) . . . . ?
C16 C15 N1 C7 -71.1(5) . . . . ?
C16 C15 N1 Mg1 172.1(3) . . . . ?
C12 C11 N1 C15 163.3(4) . . . . ?
C12 C11 N1 C7 -74.5(5) . . . . ?
C12 C11 N1 Mg1 38.1(5) . . . . ?
C8 C7 N1 C15 -85.5(4) . . . . ?
C8 C7 N1 C11 151.6(3) . . . . ?
C8 C7 N1 Mg1 38.2(4) . . . . ?
C7 C8 N2 C9 -77.7(5) . . . . ?
C7 C8 N2 C10 164.4(4) . . . . ?
C7 C8 N2 Mg1 47.5(4) . . . . ?
C11 C12 N3 C13 -75.6(5) . . . . ?
C11 C12 N3 C14 167.0(4) . . . . ?
C11 C12 N3 Mg1 37.5(5) . . . . ?
C15 C16 N4 C18 164.2(4) . . . . ?
C15 C16 N4 C17 -75.7(5) . . . . ?
C28 C27 B1 C43 155.4(3) . . . . ?
C32 C27 B1 C43 -36.6(5) . . . . ?
C28 C27 B1 C35 -81.2(4) . . . . ?
C32 C27 B1 C35 86.9(4) . . . . ?
C28 C27 B1 C19 39.4(5) . . . . ?
C32 C27 B1 C19 -152.5(3) . . . . ?
C44 C43 B1 C27 153.5(3) . . . . ?
C48 C43 B1 C27 -36.7(5) . . . . ?
C44 C43 B1 C35 37.7(5) . . . . ?
C48 C43 B1 C35 -152.5(3) . . . . ?
C44 C43 B1 C19 -85.0(4) . . . . ?
C48 C43 B1 C19 84.8(4) . . . . ?
C40 C35 B1 C27 81.5(4) . . . . ?
C36 C35 B1 C27 -87.2(4) . . . . ?
C40 C35 B1 C43 -155.7(4) . . . . ?
C36 C35 B1 C43 35.6(5) . . . . ?
C40 C35 B1 C19 -38.8(5) . . . . ?
C36 C35 B1 C19 152.6(4) . . . . ?
C20 C19 B1 C27 -152.6(4) . . . . ?
C24 C19 B1 C27 36.1(5) . . . . ?
C20 C19 B1 C43 84.9(4) . . . . ?
C24 C19 B1 C43 -86.4(4) . . . . ?
C20 C19 B1 C35 -39.0(5) . . . . ?
C24 C19 B1 C35 149.6(4) . . . . ?
Si2 N5 Si1 C5 -114.5(3) . . . . ?
Mg1 N5 Si1 C5 66.0(3) . . . . ?
Si2 N5 Si1 C6 122.8(2) . . . . ?
Mg1 N5 Si1 C6 -56.6(3) . . . . ?
Si2 N5 Si1 C4 4.3(4) . . . . ?
Mg1 N5 Si1 C4 -175.2(3) . . . . ?
Si1 N5 Si2 C2 -52.6(3) . . . . ?
Mg1 N5 Si2 C2 126.9(2) . . . . ?
Si1 N5 Si2 C3 70.3(3) . . . . ?
Mg1 N5 Si2 C3 -110.3(2) . . . . ?
Si1 N5 Si2 C1 -170.3(2) . . . . ?
Mg1 N5 Si2 C1 9.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7A F3 0.99 2.62 3.405(6) 136.2 2_766 yes
C9 H9A F18 0.98 2.55 3.471(5) 156.1 1_655 yes
C15 H15B F19 0.99 2.62 3.447(5) 140.8 1_645 yes

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2b
_database_code_depnum_ccdc_archive 'CCDC 1886062'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 B Cl8, C18 H48 Mg N5 Si2'
_chemical_formula_sum            'C42 H60 B Cl8 Mg N5 Si2'
_chemical_formula_weight         1009.85

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9642(6)
_cell_length_b                   18.7235(8)
_cell_length_c                   17.2584(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.5740(10)
_cell_angle_gamma                90
_cell_volume                     5086.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.318
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            56495
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8954
_reflns_number_gt                6779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+5.7503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8954
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3875(2) 0.30328(16) 0.70609(17) 0.0384(8) Uani 1 1 d . . . . .
H1A H 0.436427 0.285409 0.743970 0.046 Uiso 1 1 calc R U . . .
H1B H 0.334808 0.289229 0.725372 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3919(2) 0.38310(16) 0.70160(18) 0.0367(7) Uani 1 1 d . . . . .
H2A H 0.396640 0.403434 0.755101 0.044 Uiso 1 1 calc R U . . .
H2B H 0.443244 0.397080 0.680041 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2435(2) 0.4139(2) 0.6942(2) 0.0501(9) Uani 1 1 d . . . . .
H3A H 0.193470 0.433513 0.660187 0.075 Uiso 1 1 calc R U . . .
H3B H 0.231178 0.365217 0.709870 0.075 Uiso 1 1 calc R U . . .
H3C H 0.257651 0.443854 0.741093 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3359(2) 0.48740(16) 0.6321(2) 0.0440(8) Uani 1 1 d . . . . .
H4A H 0.384015 0.487604 0.603447 0.066 Uiso 1 1 calc R U . . .
H4B H 0.286376 0.509106 0.599503 0.066 Uiso 1 1 calc R U . . .
H4C H 0.350816 0.514791 0.680871 0.066 Uiso 1 1 calc R U . . .
C5 C 0.34172(19) 0.20067(15) 0.62317(19) 0.0336(7) Uani 1 1 d . . . . .
H5A H 0.356219 0.175582 0.674136 0.040 Uiso 1 1 calc R U . . .
H5B H 0.360339 0.170258 0.582286 0.040 Uiso 1 1 calc R U . . .
C6 C 0.24723(19) 0.21059(16) 0.60446(19) 0.0355(7) Uani 1 1 d . . . . .
H6A H 0.219474 0.163294 0.596053 0.043 Uiso 1 1 calc R U . . .
H6B H 0.227126 0.233553 0.649671 0.043 Uiso 1 1 calc R U . . .
C7 C 0.12978(19) 0.26737(18) 0.5241(2) 0.0476(9) Uani 1 1 d . . . . .
H7A H 0.116943 0.292962 0.570245 0.071 Uiso 1 1 calc R U . . .
H7B H 0.110503 0.295734 0.476762 0.071 Uiso 1 1 calc R U . . .
H7C H 0.100476 0.221189 0.519652 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2407(2) 0.21709(19) 0.4627(2) 0.0456(9) Uani 1 1 d . . . . .
H8A H 0.302093 0.209138 0.467973 0.068 Uiso 1 1 calc R U . . .
H8B H 0.211245 0.170991 0.458369 0.068 Uiso 1 1 calc R U . . .
H8C H 0.221273 0.245535 0.415479 0.068 Uiso 1 1 calc R U . . .
C9 C 0.47951(19) 0.25578(16) 0.6211(2) 0.0416(8) Uani 1 1 d . . . . .
H9A H 0.502485 0.221152 0.662607 0.050 Uiso 1 1 calc R U . . .
H9B H 0.511696 0.300824 0.632410 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4966(2) 0.22718(17) 0.5431(2) 0.0465(9) Uani 1 1 d . . . . .
H10A H 0.461168 0.254457 0.500590 0.056 Uiso 1 1 calc R U . . .
H10B H 0.556734 0.236980 0.539410 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5333(2) 0.10629(19) 0.5866(3) 0.0787(16) Uani 1 1 d . . . . .
H11A H 0.520882 0.055836 0.574701 0.118 Uiso 1 1 calc R U . . .
H11B H 0.593439 0.115702 0.585307 0.118 Uiso 1 1 calc R U . . .
H11C H 0.520842 0.117395 0.639024 0.118 Uiso 1 1 calc R U . . .
C12 C 0.4982(3) 0.1352(2) 0.4492(3) 0.0787(16) Uani 1 1 d . . . . .
H12A H 0.462594 0.165451 0.410722 0.118 Uiso 1 1 calc R U . . .
H12B H 0.558239 0.144658 0.447316 0.118 Uiso 1 1 calc R U . . .
H12C H 0.485636 0.084833 0.436784 0.118 Uiso 1 1 calc R U . . .
C13 C 0.1458(2) 0.4511(2) 0.4906(2) 0.0594(11) Uani 1 1 d . . . . .
H13A H 0.096378 0.480729 0.470297 0.089 Uiso 1 1 calc R U . . .
H13B H 0.127759 0.401298 0.493919 0.089 Uiso 1 1 calc R U . . .
H13C H 0.171244 0.467950 0.542995 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2502(3) 0.5553(3) 0.4194(4) 0.137(3) Uani 1 1 d . . . . .
H14A H 0.197720 0.581605 0.400533 0.206 Uiso 1 1 calc R U . . .
H14B H 0.274442 0.571898 0.472256 0.206 Uiso 1 1 calc R U . . .
H14C H 0.291077 0.563666 0.383775 0.206 Uiso 1 1 calc R U . . .
C15 C 0.1690(3) 0.4273(4) 0.3241(3) 0.128(3) Uani 1 1 d . . . . .
H15A H 0.119179 0.457682 0.307879 0.191 Uiso 1 1 calc R U . . .
H15B H 0.207132 0.430763 0.285223 0.191 Uiso 1 1 calc R U . . .
H15C H 0.150648 0.377586 0.327678 0.191 Uiso 1 1 calc R U . . .
C16 C 0.4072(3) 0.4780(3) 0.3348(2) 0.0794(16) Uani 1 1 d . . . . .
H16A H 0.456002 0.469822 0.308167 0.119 Uiso 1 1 calc R U . . .
H16B H 0.355386 0.481746 0.295609 0.119 Uiso 1 1 calc R U . . .
H16C H 0.415673 0.522472 0.365071 0.119 Uiso 1 1 calc R U . . .
C17 C 0.3862(3) 0.3201(3) 0.3392(2) 0.0822(16) Uani 1 1 d . . . . .
H17A H 0.433936 0.317931 0.310173 0.123 Uiso 1 1 calc R U . . .
H17B H 0.386362 0.277342 0.371966 0.123 Uiso 1 1 calc R U . . .
H17C H 0.332740 0.322455 0.301983 0.123 Uiso 1 1 calc R U . . .
C18 C 0.5014(2) 0.39885(19) 0.4709(2) 0.0473(9) Uani 1 1 d . . . . .
H18A H 0.547501 0.395701 0.440026 0.071 Uiso 1 1 calc R U . . .
H18B H 0.508071 0.442450 0.502754 0.071 Uiso 1 1 calc R U . . .
H18C H 0.503225 0.357134 0.505441 0.071 Uiso 1 1 calc R U . . .
C19 C 0.43720(15) 0.35959(13) 0.00775(14) 0.0169(5) Uani 1 1 d . . . . .
C20 C 0.48667(16) 0.38764(13) 0.07564(15) 0.0191(5) Uani 1 1 d . . . . .
H20 H 0.469905 0.380132 0.125313 0.023 Uiso 1 1 calc R U . . .
C21 C 0.55971(16) 0.42615(13) 0.07109(15) 0.0192(5) Uani 1 1 d . . . . .
C22 C 0.58795(16) 0.43941(13) 0.00107(15) 0.0197(6) Uani 1 1 d . . . . .
H22 H 0.638114 0.466103 -0.001130 0.024 Uiso 1 1 calc R U . . .
C23 C 0.53893(16) 0.41155(14) -0.06563(15) 0.0203(6) Uani 1 1 d . . . . .
C24 C 0.46590(15) 0.37300(13) -0.06315(15) 0.0187(5) Uani 1 1 d . . . . .
H24 H 0.434311 0.355100 -0.110708 0.022 Uiso 1 1 calc R U . . .
C25 C 0.27980(15) 0.38857(13) 0.00532(15) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.26756(16) 0.42690(14) 0.07240(15) 0.0206(6) Uani 1 1 d . . . . .
H26 H 0.293291 0.410486 0.122862 0.025 Uiso 1 1 calc R U . . .
C27 C 0.21859(16) 0.48824(14) 0.06615(16) 0.0226(6) Uani 1 1 d . . . . .
C28 C 0.17858(16) 0.51483(14) -0.00518(16) 0.0231(6) Uani 1 1 d . . . . .
H28 H 0.144268 0.556534 -0.008580 0.028 Uiso 1 1 calc R U . . .
C29 C 0.19120(16) 0.47746(14) -0.07120(16) 0.0228(6) Uani 1 1 d . . . . .
C30 C 0.24046(16) 0.41636(13) -0.06698(15) 0.0203(6) Uani 1 1 d . . . . .
H30 H 0.247767 0.392745 -0.114124 0.024 Uiso 1 1 calc R U . . .
C31 C 0.32046(16) 0.26286(13) -0.06165(15) 0.0189(5) Uani 1 1 d . . . . .
C32 C 0.23740(17) 0.25130(14) -0.09892(16) 0.0239(6) Uani 1 1 d . . . . .
H32 H 0.192947 0.279677 -0.084831 0.029 Uiso 1 1 calc R U . . .
C33 C 0.21818(17) 0.19919(15) -0.15623(17) 0.0274(6) Uani 1 1 d . . . . .
C34 C 0.27916(18) 0.15572(14) -0.17884(16) 0.0269(6) Uani 1 1 d . . . . .
H34 H 0.265475 0.120454 -0.218502 0.032 Uiso 1 1 calc R U . . .
C35 C 0.36126(18) 0.16609(15) -0.14084(16) 0.0270(6) Uani 1 1 d . . . . .
C36 C 0.38204(17) 0.21810(14) -0.08439(15) 0.0237(6) Uani 1 1 d . . . . .
H36 H 0.439669 0.223637 -0.060343 0.028 Uiso 1 1 calc R U . . .
C37 C 0.34814(16) 0.27228(13) 0.09024(15) 0.0187(5) Uani 1 1 d . . . . .
C38 C 0.27626(17) 0.26158(14) 0.12553(15) 0.0216(6) Uani 1 1 d . . . . .
H38 H 0.225331 0.286775 0.106537 0.026 Uiso 1 1 calc R U . . .
C39 C 0.27869(17) 0.21469(14) 0.18778(16) 0.0251(6) Uani 1 1 d . . . . .
C40 C 0.35002(18) 0.17607(15) 0.21778(16) 0.0277(6) Uani 1 1 d . . . . .
H40 H 0.350806 0.144352 0.260864 0.033 Uiso 1 1 calc R U . . .
C41 C 0.42031(18) 0.18575(15) 0.18211(17) 0.0277(6) Uani 1 1 d . . . . .
C42 C 0.42080(17) 0.23272(14) 0.12083(15) 0.0234(6) Uani 1 1 d . . . . .
H42 H 0.471162 0.238439 0.098889 0.028 Uiso 1 1 calc R U . . .
N1 N 0.38847(14) 0.27005(12) 0.62739(14) 0.0287(5) Uani 1 1 d . . . . .
N2 N 0.31567(15) 0.41257(12) 0.65124(13) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.22201(15) 0.25568(12) 0.53253(14) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.48065(17) 0.15100(14) 0.5281(2) 0.0512(8) Uani 1 1 d . . . . .
N5 N 0.31415(17) 0.40680(14) 0.45475(14) 0.0376(6) Uani 1 1 d . . . . .
Mg1 Mg 0.30638(6) 0.34686(5) 0.54701(5) 0.0227(2) Uani 1 1 d . . . . .
Si1 Si 0.22635(7) 0.45741(7) 0.42251(7) 0.0646(4) Uani 1 1 d . . . . .
Si2 Si 0.39678(7) 0.40128(6) 0.40300(5) 0.0479(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62052(4) 0.45930(4) 0.15722(4) 0.02815(16) Uani 1 1 d . . . . .
Cl2 Cl 0.57320(4) 0.42511(4) -0.15572(4) 0.03267(18) Uani 1 1 d . . . . .
Cl3 Cl 0.20453(5) 0.53388(4) 0.15121(4) 0.03567(18) Uani 1 1 d . . . . .
Cl4 Cl 0.14147(5) 0.50849(4) -0.16326(4) 0.03226(17) Uani 1 1 d . . . . .
Cl5 Cl 0.11297(5) 0.18885(5) -0.20272(6) 0.0524(3) Uani 1 1 d . . . . .
Cl6 Cl 0.44187(5) 0.11234(5) -0.16708(5) 0.0503(2) Uani 1 1 d . . . . .
Cl7 Cl 0.18816(5) 0.20316(5) 0.23140(5) 0.0406(2) Uani 1 1 d . . . . .
Cl8 Cl 0.51176(5) 0.13555(5) 0.21670(5) 0.0481(2) Uani 1 1 d . . . . .
B1 B 0.34561(18) 0.32059(15) 0.01064(17) 0.0181(6) Uani 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
C1 N1 1.496(4) . ?
C1 C2 1.499(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.480(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.470(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.487(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.494(4) . ?
C5 C6 1.501(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.500(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.472(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.478(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.499(4) . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.464(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.464(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.466(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.885(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.875(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.878(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.882(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.868(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si2 1.874(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.399(3) . ?
C19 C20 1.402(3) . ?
C19 B1 1.643(4) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 Cl1 1.749(3) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 Cl2 1.750(3) . ?
C24 H24 0.9500 . ?
C25 C30 1.401(4) . ?
C25 C26 1.403(4) . ?
C25 B1 1.643(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 Cl3 1.745(3) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 Cl4 1.753(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 C36 1.397(4) . ?
C31 B1 1.649(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 Cl5 1.748(3) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 Cl6 1.752(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(4) . ?
C37 C42 1.403(4) . ?
C37 B1 1.640(4) . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(4) . ?
C39 Cl7 1.750(3) . ?
C40 C41 1.379(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(4) . ?
C41 Cl8 1.755(3) . ?
C42 H42 0.9500 . ?
N1 Mg1 2.259(2) . ?
N2 Mg1 2.164(2) . ?
N3 Mg1 2.163(2) . ?
N5 Si1 1.707(3) . ?
N5 Si2 1.715(3) . ?
N5 Mg1 1.969(2) . ?

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 C1 C2 111.1(2) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.2(2) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 112.3(2) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 C5 111.7(2) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 116.5(3) . . ?
N1 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
N1 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
N4 C10 C9 116.7(3) . . ?
N4 C10 H10A 108.1 . . ?
C9 C10 H10A 108.1 . . ?
N4 C10 H10B 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 116.3(2) . . ?
C24 C19 B1 121.9(2) . . ?
C20 C19 B1 121.5(2) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 123.0(2) . . ?
C22 C21 Cl1 117.7(2) . . ?
C20 C21 Cl1 119.4(2) . . ?
C21 C22 C23 116.0(2) . . ?
C21 C22 H22 122.0 . . ?
C23 C22 H22 122.0 . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 Cl2 119.6(2) . . ?
C22 C23 Cl2 117.89(19) . . ?
C23 C24 C19 121.5(2) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C30 C25 C26 116.2(2) . . ?
C30 C25 B1 121.7(2) . . ?
C26 C25 B1 121.7(2) . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 122.7(2) . . ?
C28 C27 Cl3 117.9(2) . . ?
C26 C27 Cl3 119.4(2) . . ?
C29 C28 C27 116.3(2) . . ?
C29 C28 H28 121.8 . . ?
C27 C28 H28 121.8 . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 Cl4 118.3(2) . . ?
C30 C29 Cl4 119.3(2) . . ?
C29 C30 C25 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C32 C31 C36 116.0(2) . . ?
C32 C31 B1 123.0(2) . . ?
C36 C31 B1 120.8(2) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 Cl5 118.4(2) . . ?
C32 C33 Cl5 119.2(2) . . ?
C33 C34 C35 116.3(2) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 Cl6 118.5(2) . . ?
C36 C35 Cl6 119.2(2) . . ?
C35 C36 C31 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C38 C37 C42 116.5(2) . . ?
C38 C37 B1 122.4(2) . . ?
C42 C37 B1 120.7(2) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 122.7(3) . . ?
C40 C39 Cl7 117.7(2) . . ?
C38 C39 Cl7 119.6(2) . . ?
C39 C40 C41 116.6(2) . . ?
C39 C40 H40 121.7 . . ?
C41 C40 H40 121.7 . . ?
C42 C41 C40 122.4(3) . . ?
C42 C41 Cl8 119.5(2) . . ?
C40 C41 Cl8 118.1(2) . . ?
C41 C42 C37 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C5 N1 C1 109.0(2) . . ?
C5 N1 C9 108.9(2) . . ?
C1 N1 C9 107.2(2) . . ?
C5 N1 Mg1 106.82(17) . . ?
C1 N1 Mg1 101.54(17) . . ?
C9 N1 Mg1 122.64(19) . . ?
C3 N2 C2 110.3(2) . . ?
C3 N2 C4 108.3(3) . . ?
C2 N2 C4 107.1(2) . . ?
C3 N2 Mg1 118.52(19) . . ?
C2 N2 Mg1 102.25(17) . . ?
C4 N2 Mg1 109.80(18) . . ?
C7 N3 C8 109.1(3) . . ?
C7 N3 C6 107.0(2) . . ?
C8 N3 C6 109.7(2) . . ?
C7 N3 Mg1 119.19(19) . . ?
C8 N3 Mg1 105.88(18) . . ?
C6 N3 Mg1 105.80(17) . . ?
C11 N4 C10 111.9(3) . . ?
C11 N4 C12 110.4(3) . . ?
C10 N4 C12 107.8(3) . . ?
Si1 N5 Si2 121.66(15) . . ?
Si1 N5 Mg1 114.93(15) . . ?
Si2 N5 Mg1 122.97(16) . . ?
N5 Mg1 N3 118.57(10) . . ?
N5 Mg1 N2 110.08(11) . . ?
N3 Mg1 N2 120.00(10) . . ?
N5 Mg1 N1 138.71(11) . . ?
N3 Mg1 N1 81.67(9) . . ?
N2 Mg1 N1 84.20(9) . . ?
N5 Si1 C14 113.09(18) . . ?
N5 Si1 C15 112.2(2) . . ?
C14 Si1 C15 109.8(3) . . ?
N5 Si1 C13 111.75(15) . . ?
C14 Si1 C13 104.0(3) . . ?
C15 Si1 C13 105.3(2) . . ?
N5 Si2 C17 110.74(15) . . ?
N5 Si2 C18 110.99(14) . . ?
C17 Si2 C18 109.4(2) . . ?
N5 Si2 C16 115.81(19) . . ?
C17 Si2 C16 105.1(2) . . ?
C18 Si2 C16 104.32(17) . . ?
C37 B1 C19 111.9(2) . . ?
C37 B1 C25 113.6(2) . . ?
C19 B1 C25 102.59(19) . . ?
C37 B1 C31 104.0(2) . . ?
C19 B1 C31 112.0(2) . . ?
C25 B1 C31 113.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 64.4(3) . . . . ?
N1 C5 C6 N3 52.3(3) . . . . ?
N1 C9 C10 N4 -78.7(4) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
B1 C19 C20 C21 -173.9(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C19 C20 C21 Cl1 -179.17(18) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
Cl1 C21 C22 C23 179.13(19) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C21 C22 C23 Cl2 -178.60(19) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
Cl2 C23 C24 C19 178.62(19) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
B1 C19 C24 C23 173.9(2) . . . . ?
C30 C25 C26 C27 0.5(4) . . . . ?
B1 C25 C26 C27 173.5(2) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C25 C26 C27 Cl3 179.59(19) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
Cl3 C27 C28 C29 179.90(19) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C27 C28 C29 Cl4 179.65(19) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
Cl4 C29 C30 C25 -178.47(19) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
B1 C25 C30 C29 -174.1(2) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
B1 C31 C32 C33 -176.0(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C31 C32 C33 Cl5 -178.3(2) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
Cl5 C33 C34 C35 179.7(2) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C33 C34 C35 Cl6 -180.0(2) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
Cl6 C35 C36 C31 179.5(2) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
B1 C31 C36 C35 175.4(2) . . . . ?
C42 C37 C38 C39 0.6(4) . . . . ?
B1 C37 C38 C39 173.3(2) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C37 C38 C39 Cl7 179.31(19) . . . . ?
C38 C39 C40 C41 -0.5(4) . . . . ?
Cl7 C39 C40 C41 179.6(2) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C39 C40 C41 Cl8 -178.2(2) . . . . ?
C40 C41 C42 C37 -1.5(4) . . . . ?
Cl8 C41 C42 C37 178.2(2) . . . . ?
C38 C37 C42 C41 0.3(4) . . . . ?
B1 C37 C42 C41 -172.5(2) . . . . ?
C6 C5 N1 C1 80.7(3) . . . . ?
C6 C5 N1 C9 -162.6(3) . . . . ?
C6 C5 N1 Mg1 -28.3(3) . . . . ?
C2 C1 N1 C5 -151.4(3) . . . . ?
C2 C1 N1 C9 90.8(3) . . . . ?
C2 C1 N1 Mg1 -39.0(3) . . . . ?
C10 C9 N1 C5 66.8(3) . . . . ?
C10 C9 N1 C1 -175.4(3) . . . . ?
C10 C9 N1 Mg1 -58.8(3) . . . . ?
C1 C2 N2 C3 78.0(3) . . . . ?
C1 C2 N2 C4 -164.4(3) . . . . ?
C1 C2 N2 Mg1 -49.0(3) . . . . ?
C5 C6 N3 C7 -174.8(3) . . . . ?
C5 C6 N3 C8 67.0(3) . . . . ?
C5 C6 N3 Mg1 -46.8(3) . . . . ?
C9 C10 N4 C11 -60.3(4) . . . . ?
C9 C10 N4 C12 178.1(3) . . . . ?
Si2 N5 Si1 C14 -64.3(3) . . . . ?
Mg1 N5 Si1 C14 123.1(3) . . . . ?
Si2 N5 Si1 C15 60.6(2) . . . . ?
Mg1 N5 Si1 C15 -112.0(2) . . . . ?
Si2 N5 Si1 C13 178.71(18) . . . . ?
Mg1 N5 Si1 C13 6.1(2) . . . . ?
Si1 N5 Si2 C17 -96.1(2) . . . . ?
Mg1 N5 Si2 C17 75.9(2) . . . . ?
Si1 N5 Si2 C18 142.12(18) . . . . ?
Mg1 N5 Si2 C18 -45.9(2) . . . . ?
Si1 N5 Si2 C16 23.4(2) . . . . ?
Mg1 N5 Si2 C16 -164.56(18) . . . . ?
C38 C37 B1 C19 149.5(2) . . . . ?
C42 C37 B1 C19 -38.1(3) . . . . ?
C38 C37 B1 C25 33.9(3) . . . . ?
C42 C37 B1 C25 -153.7(2) . . . . ?
C38 C37 B1 C31 -89.4(3) . . . . ?
C42 C37 B1 C31 82.9(3) . . . . ?
C24 C19 B1 C37 148.1(2) . . . . ?
C20 C19 B1 C37 -38.4(3) . . . . ?
C24 C19 B1 C25 -89.7(3) . . . . ?
C20 C19 B1 C25 83.7(3) . . . . ?
C24 C19 B1 C31 31.9(3) . . . . ?
C20 C19 B1 C31 -154.7(2) . . . . ?
C30 C25 B1 C37 -151.6(2) . . . . ?
C26 C25 B1 C37 35.8(3) . . . . ?
C30 C25 B1 C19 87.4(3) . . . . ?
C26 C25 B1 C19 -85.2(3) . . . . ?
C30 C25 B1 C31 -33.4(3) . . . . ?
C26 C25 B1 C31 154.0(2) . . . . ?
C32 C31 B1 C37 94.2(3) . . . . ?
C36 C31 B1 C37 -80.4(3) . . . . ?
C32 C31 B1 C19 -144.9(2) . . . . ?
C36 C31 B1 C19 40.6(3) . . . . ?
C32 C31 B1 C25 -29.5(3) . . . . ?
C36 C31 B1 C25 155.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3C Cl4 0.98 2.94 3.630(3) 128.2 1_556 yes
C4 H4C Cl1 0.98 2.80 3.722(3) 157.5 3_666 yes
C5 H5B N4 0.99 2.30 3.112(4) 138.6 . yes
C28 H28 N4 0.95 2.64 3.575(4) 166.5 2 yes
C40 H40 Cl3 0.95 2.79 3.690(3) 157.4 2_545 yes
C3 H3C Cl4 0.98 2.94 3.630(3) 128.2 1_556 yes
C4 H4C Cl1 0.98 2.80 3.722(3) 157.5 3_666 yes
C5 H5B N4 0.99 2.30 3.112(4) 138.6 . yes
C28 H28 N4 0.95 2.64 3.575(4) 166.5 2 yes
C40 H40 Cl3 0.95 2.79 3.690(3) 157.4 2_545 yes

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.059

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1886060'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H62 Mg2 N8 O2, 2(C24 H12 B Cl8), C4 H8 O1'
_chemical_formula_sum            'C76 H94 B2 Cl16 Mg2 N8 O3'
_chemical_formula_weight         1805.03

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9003(4)
_cell_length_b                   13.2308(4)
_cell_length_c                   13.5186(4)
_cell_angle_alpha                86.834(2)
_cell_angle_beta                 70.3360(10)
_cell_angle_gamma                88.059(2)
_cell_volume                     2169.21(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35126
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_av_R_equivalents  0.1627
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8498
_reflns_number_gt                5871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8498
_refine_ls_number_parameters     512
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7027(2) 0.8012(2) 0.7577(2) 0.0527(7) Uani 1 1 d . . . . .
H1A H 0.768449 0.761246 0.718189 0.063 Uiso 1 1 calc R U . . .
H1B H 0.679157 0.843718 0.706228 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6119(2) 0.73053(19) 0.8172(2) 0.0545(7) Uani 1 1 d . . . . .
H2A H 0.590524 0.691836 0.766711 0.065 Uiso 1 1 calc R U . . .
H2B H 0.639221 0.681609 0.861265 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4393(3) 0.7125(2) 0.9615(3) 0.0767(10) Uani 1 1 d . . . . .
H3A H 0.373948 0.748767 1.005415 0.115 Uiso 1 1 calc R U . . .
H3B H 0.477738 0.679331 1.006119 0.115 Uiso 1 1 calc R U . . .
H3C H 0.416896 0.661406 0.923247 0.115 Uiso 1 1 calc R U . . .
C4 C 0.4536(3) 0.8337(2) 0.8212(3) 0.0765(10) Uani 1 1 d . . . . .
H4A H 0.432359 0.782425 0.782316 0.115 Uiso 1 1 calc R U . . .
H4B H 0.500590 0.883657 0.771394 0.115 Uiso 1 1 calc R U . . .
H4C H 0.387399 0.867655 0.866671 0.115 Uiso 1 1 calc R U . . .
C5 C 0.7966(2) 0.80706(19) 0.8856(2) 0.0469(6) Uani 1 1 d . . . . .
H5A H 0.875533 0.807523 0.842119 0.056 Uiso 1 1 calc R U . . .
H5B H 0.771943 0.736011 0.895920 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7824(2) 0.84879(19) 0.9906(2) 0.0459(6) Uani 1 1 d . . . . .
H6A H 0.827128 0.807851 1.025374 0.055 Uiso 1 1 calc R U . . .
H6B H 0.809132 0.919158 0.980272 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6509(2) 0.9128(2) 1.1485(2) 0.0570(7) Uani 1 1 d . . . . .
H7A H 0.693989 0.884512 1.191166 0.085 Uiso 1 1 calc R U . . .
H7B H 0.572874 0.915979 1.191859 0.085 Uiso 1 1 calc R U . . .
H7C H 0.676363 0.981092 1.121577 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6327(2) 0.74397(19) 1.1034(2) 0.0541(7) Uani 1 1 d . . . . .
H8A H 0.643113 0.698287 1.046051 0.081 Uiso 1 1 calc R U . . .
H8B H 0.555120 0.744575 1.148170 0.081 Uiso 1 1 calc R U . . .
H8C H 0.678462 0.720481 1.145358 0.081 Uiso 1 1 calc R U . . .
C9 C 0.8054(2) 0.9507(2) 0.7669(2) 0.0531(7) Uani 1 1 d . . . . .
H9A H 0.869815 0.919302 0.714316 0.064 Uiso 1 1 calc R U . . .
H9B H 0.833083 0.986564 0.815089 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7546(2) 1.0287(2) 0.7096(2) 0.0547(7) Uani 1 1 d . . . . .
H10A H 0.801653 1.034097 0.634661 0.066 Uiso 1 1 calc R U . . .
H10B H 0.681646 1.004771 0.712590 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6835(3) 1.1959(2) 0.6974(2) 0.0686(9) Uani 1 1 d . . . . .
H11A H 0.667304 1.261115 0.730841 0.103 Uiso 1 1 calc R U . . .
H11B H 0.614500 1.164667 0.700725 0.103 Uiso 1 1 calc R U . . .
H11C H 0.730097 1.206504 0.623742 0.103 Uiso 1 1 calc R U . . .
C12 C 0.8461(3) 1.1751(2) 0.7418(3) 0.0731(9) Uani 1 1 d . . . . .
H12A H 0.891638 1.180514 0.667339 0.110 Uiso 1 1 calc R U . . .
H12B H 0.884421 1.132765 0.780795 0.110 Uiso 1 1 calc R U . . .
H12C H 0.832613 1.242758 0.770138 0.110 Uiso 1 1 calc R U . . .
C13 C 0.85646(16) 0.24972(15) 0.28151(16) 0.0279(5) Uani 1 1 d . . . . .
C14 C 0.86110(18) 0.23392(16) 0.17818(17) 0.0345(5) Uani 1 1 d . . . . .
H14 H 0.853522 0.289879 0.133843 0.041 Uiso 1 1 calc R U . . .
C15 C 0.87673(19) 0.13685(18) 0.14029(18) 0.0401(6) Uani 1 1 d . . . . .
C16 C 0.88675(19) 0.05283(17) 0.20009(19) 0.0419(6) Uani 1 1 d . . . . .
H16 H 0.898238 -0.012765 0.172666 0.050 Uiso 1 1 calc R U . . .
C17 C 0.87931(19) 0.06824(16) 0.30236(19) 0.0395(6) Uani 1 1 d . . . . .
C18 C 0.86471(18) 0.16407(15) 0.34252(17) 0.0331(5) Uani 1 1 d . . . . .
H18 H 0.860285 0.171118 0.413388 0.040 Uiso 1 1 calc R U . . .
C19 C 0.90230(16) 0.45113(15) 0.24433(16) 0.0256(4) Uani 1 1 d . . . . .
C20 C 1.00213(17) 0.43302(16) 0.16567(17) 0.0314(5) Uani 1 1 d . . . . .
H20 H 1.028702 0.365336 0.154103 0.038 Uiso 1 1 calc R U . . .
C21 C 1.06364(18) 0.51114(17) 0.10391(17) 0.0341(5) Uani 1 1 d . . . . .
C22 C 1.02981(19) 0.61045(16) 0.11608(17) 0.0347(5) Uani 1 1 d . . . . .
H22 H 1.072563 0.663573 0.072981 0.042 Uiso 1 1 calc R U . . .
C23 C 0.93119(18) 0.62960(15) 0.19351(17) 0.0313(5) Uani 1 1 d . . . . .
C24 C 0.86849(17) 0.55346(15) 0.25730(16) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.801529 0.570204 0.310783 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69884(17) 0.38165(15) 0.35635(17) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.65650(18) 0.43679(16) 0.28704(19) 0.0346(5) Uani 1 1 d . . . . .
H26 H 0.705451 0.466173 0.223503 0.042 Uiso 1 1 calc R U . . .
C27 C 0.54458(19) 0.44904(17) 0.3098(2) 0.0411(6) Uani 1 1 d . . . . .
C28 C 0.46893(19) 0.40697(18) 0.3987(2) 0.0444(6) Uani 1 1 d . . . . .
H28 H 0.392018 0.416241 0.412944 0.053 Uiso 1 1 calc R U . . .
C29 C 0.50971(19) 0.35096(18) 0.46599(19) 0.0420(6) Uani 1 1 d . . . . .
C30 C 0.62218(18) 0.33818(17) 0.44666(18) 0.0357(5) Uani 1 1 d . . . . .
H30 H 0.647178 0.299292 0.495666 0.043 Uiso 1 1 calc R U . . .
C31 C 0.87356(16) 0.37137(15) 0.43008(16) 0.0265(5) Uani 1 1 d . . . . .
C32 C 0.97659(17) 0.33229(16) 0.42656(16) 0.0292(5) Uani 1 1 d . . . . .
H32 H 1.019538 0.296186 0.367312 0.035 Uiso 1 1 calc R U . . .
C33 C 1.01747(17) 0.34485(16) 0.50700(17) 0.0310(5) Uani 1 1 d . . . . .
C34 C 0.95966(17) 0.39829(16) 0.59453(16) 0.0317(5) Uani 1 1 d . . . . .
H34 H 0.988506 0.407647 0.649375 0.038 Uiso 1 1 calc R U . . .
C35 C 0.85894(17) 0.43684(16) 0.59789(16) 0.0321(5) Uani 1 1 d . . . . .
C36 C 0.81519(17) 0.42451(16) 0.51901(16) 0.0300(5) Uani 1 1 d . . . . .
H36 H 0.744578 0.452495 0.525338 0.036 Uiso 1 1 calc R U . . .
N1 N 0.73213(15) 0.86766(14) 0.82930(15) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.51382(17) 0.78520(16) 0.88537(18) 0.0501(6) Uani 1 1 d . . . . .
N3 N 0.66500(16) 0.84742(14) 1.05902(15) 0.0394(5) Uani 1 1 d . . . . .
N4 N 0.74094(17) 1.12928(16) 0.75244(16) 0.0495(5) Uani 1 1 d . . . . .
B1 B 0.83234(19) 0.36301(18) 0.32825(19) 0.0275(5) Uani 1 1 d . . . . .
Mg1 Mg 0.56930(6) 0.90962(5) 0.96099(6) 0.03186(18) Uani 1 1 d . . . . .
Cl1 Cl 0.88291(8) 0.12218(5) 0.01034(5) 0.0712(3) Uani 1 1 d . . . . .
Cl2 Cl 0.88866(7) -0.03637(5) 0.38355(6) 0.0664(2) Uani 1 1 d . . . . .
Cl3 Cl 1.19058(5) 0.48319(5) 0.00826(5) 0.0577(2) Uani 1 1 d . . . . .
Cl4 Cl 0.88684(5) 0.75497(4) 0.21649(5) 0.04706(17) Uani 1 1 d . . . . .
Cl5 Cl 0.49898(6) 0.52256(5) 0.21977(7) 0.0713(3) Uani 1 1 d . . . . .
Cl6 Cl 0.41695(6) 0.29618(7) 0.58099(6) 0.0734(2) Uani 1 1 d . . . . .
Cl7 Cl 1.14563(5) 0.29255(5) 0.50094(5) 0.04855(18) Uani 1 1 d . . . . .
Cl8 Cl 0.78396(5) 0.50338(6) 0.70880(5) 0.0537(2) Uani 1 1 d . . . . .
O1 O 0.57348(12) 1.05574(11) 0.93730(12) 0.0379(4) Uani 1 1 d . . . . .
H1 H 0.627063 1.071232 0.883348 0.067(9) Uiso 1 1 calc R . . . .
O2 O 0.5201(4) 0.9927(5) 0.6113(4) 0.1099(18) Uani 0.5 1 d D U P A -1
C37 C 0.4225(11) 0.9929(14) 0.5855(10) 0.123(4) Uani 0.5 1 d D U P A -1
H37A H 0.373009 1.047811 0.622633 0.147 Uiso 0.5 1 calc R U P A -1
H37B H 0.384740 0.927971 0.611536 0.147 Uiso 0.5 1 calc R U P A -1
C38 C 0.4405(10) 1.0069(13) 0.4736(9) 0.137(4) Uani 0.5 1 d D U P A -1
H38A H 0.388582 1.058246 0.460104 0.164 Uiso 0.5 1 calc R U P A -1
H38B H 0.431418 0.942490 0.443650 0.164 Uiso 0.5 1 calc R U P A -1
C39 C 0.5583(11) 1.0427(13) 0.4274(10) 0.127(4) Uani 0.5 1 d D U P A -1
H39A H 0.599366 1.006291 0.363526 0.153 Uiso 0.5 1 calc R U P A -1
H39B H 0.560694 1.116386 0.409565 0.153 Uiso 0.5 1 calc R U P A -1
C40 C 0.6044(9) 1.0179(13) 0.5141(10) 0.140(4) Uani 0.5 1 d D U P A -1
H40A H 0.657008 0.960228 0.494360 0.168 Uiso 0.5 1 calc R U P A -1
H40B H 0.645197 1.076823 0.523022 0.168 Uiso 0.5 1 calc R U P A -1


_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
C1 N1 1.490(3) . ?
C1 C2 1.500(4) . ?
C2 N2 1.483(3) . ?
C3 N2 1.482(4) . ?
C4 N2 1.458(4) . ?
C5 N1 1.492(3) . ?
C5 C6 1.503(3) . ?
C6 N3 1.486(3) . ?
C7 N3 1.484(3) . ?
C8 N3 1.479(3) . ?
C9 N1 1.498(3) . ?
C9 C10 1.518(4) . ?
C10 N4 1.462(3) . ?
C11 N4 1.461(3) . ?
C12 N4 1.464(4) . ?
C13 C18 1.387(3) . ?
C13 C14 1.405(3) . ?
C13 B1 1.638(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.366(3) . ?
C15 Cl1 1.753(2) . ?
C16 C17 1.379(3) . ?
C17 C18 1.389(3) . ?
C17 Cl2 1.745(2) . ?
C19 C20 1.390(3) . ?
C19 C24 1.410(3) . ?
C19 B1 1.642(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.371(3) . ?
C21 Cl3 1.754(2) . ?
C22 C23 1.375(3) . ?
C23 C24 1.379(3) . ?
C23 Cl4 1.746(2) . ?
C25 C26 1.397(3) . ?
C25 C30 1.396(3) . ?
C25 B1 1.647(3) . ?
C26 C27 1.377(3) . ?
C27 C28 1.372(3) . ?
C27 Cl5 1.756(3) . ?
C28 C29 1.369(4) . ?
C29 C30 1.391(3) . ?
C29 Cl6 1.748(2) . ?
C31 C32 1.396(3) . ?
C31 C36 1.398(3) . ?
C31 B1 1.644(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.385(3) . ?
C33 Cl7 1.748(2) . ?
C34 C35 1.367(3) . ?
C35 C36 1.383(3) . ?
C35 Cl8 1.752(2) . ?
N1 Mg1 2.3245(19) . ?
N2 Mg1 2.242(2) . ?
N3 Mg1 2.207(2) . ?
Mg1 O1 1.9416(16) . ?
Mg1 O1 1.9496(16) 2_677 ?
Mg1 Mg1 2.9577(13) 2_677 ?
O2 C37 1.414(14) . ?
O2 C40 1.427(11) . ?
C37 C38 1.454(13) . ?
C38 C39 1.518(14) . ?
C39 C40 1.499(14) . ?

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 C1 C2 111.6(2) . . ?
N2 C2 C1 112.1(2) . . ?
N1 C5 C6 111.37(18) . . ?
N3 C6 C5 110.9(2) . . ?
N1 C9 C10 116.7(2) . . ?
N4 C10 C9 113.9(2) . . ?
C18 C13 C14 116.43(19) . . ?
C18 C13 B1 122.72(19) . . ?
C14 C13 B1 120.66(19) . . ?
C15 C14 C13 120.5(2) . . ?
C16 C15 C14 122.9(2) . . ?
C16 C15 Cl1 118.79(17) . . ?
C14 C15 Cl1 118.3(2) . . ?
C15 C16 C17 116.5(2) . . ?
C16 C17 C18 122.2(2) . . ?
C16 C17 Cl2 118.71(17) . . ?
C18 C17 Cl2 119.14(19) . . ?
C13 C18 C17 121.5(2) . . ?
C20 C19 C24 116.01(19) . . ?
C20 C19 B1 123.64(18) . . ?
C24 C19 B1 119.96(17) . . ?
C21 C20 C19 121.56(19) . . ?
C22 C21 C20 122.2(2) . . ?
C22 C21 Cl3 118.60(17) . . ?
C20 C21 Cl3 119.19(17) . . ?
C21 C22 C23 116.9(2) . . ?
C22 C23 C24 122.3(2) . . ?
C22 C23 Cl4 118.97(17) . . ?
C24 C23 Cl4 118.67(16) . . ?
C23 C24 C19 121.00(19) . . ?
C26 C25 C30 116.5(2) . . ?
C26 C25 B1 121.26(19) . . ?
C30 C25 B1 122.1(2) . . ?
C27 C26 C25 120.7(2) . . ?
C28 C27 C26 122.9(2) . . ?
C28 C27 Cl5 119.55(18) . . ?
C26 C27 Cl5 117.5(2) . . ?
C29 C28 C27 116.7(2) . . ?
C28 C29 C30 122.1(2) . . ?
C28 C29 Cl6 118.65(19) . . ?
C30 C29 Cl6 119.3(2) . . ?
C29 C30 C25 121.0(2) . . ?
C32 C31 C36 116.23(19) . . ?
C32 C31 B1 119.98(18) . . ?
C36 C31 B1 123.52(18) . . ?
C33 C32 C31 121.58(19) . . ?
C32 C33 C34 121.9(2) . . ?
C32 C33 Cl7 120.22(16) . . ?
C34 C33 Cl7 117.86(17) . . ?
C35 C34 C33 116.5(2) . . ?
C34 C35 C36 122.88(19) . . ?
C34 C35 Cl8 117.14(17) . . ?
C36 C35 Cl8 119.98(17) . . ?
C35 C36 C31 120.8(2) . . ?
C1 N1 C5 109.01(18) . . ?
C1 N1 C9 110.14(19) . . ?
C5 N1 C9 106.71(19) . . ?
C1 N1 Mg1 107.10(14) . . ?
C5 N1 Mg1 104.34(13) . . ?
C9 N1 Mg1 119.10(14) . . ?
C4 N2 C3 107.9(3) . . ?
C4 N2 C2 109.7(2) . . ?
C3 N2 C2 109.7(2) . . ?
C4 N2 Mg1 106.59(16) . . ?
C3 N2 Mg1 113.79(18) . . ?
C2 N2 Mg1 109.04(15) . . ?
C8 N3 C7 107.4(2) . . ?
C8 N3 C6 110.66(19) . . ?
C7 N3 C6 108.7(2) . . ?
C8 N3 Mg1 113.42(16) . . ?
C7 N3 Mg1 110.31(15) . . ?
C6 N3 Mg1 106.34(15) . . ?
C10 N4 C11 109.3(2) . . ?
C10 N4 C12 112.7(2) . . ?
C11 N4 C12 108.4(2) . . ?
C13 B1 C19 112.76(17) . . ?
C13 B1 C31 111.40(18) . . ?
C19 B1 C31 103.53(16) . . ?
C13 B1 C25 104.81(16) . . ?
C19 B1 C25 111.15(17) . . ?
C31 B1 C25 113.42(17) . . ?
O1 Mg1 O1 81.05(7) . 2_677 ?
O1 Mg1 N3 115.17(8) . . ?
O1 Mg1 N3 103.96(8) 2_677 . ?
O1 Mg1 N2 132.94(9) . . ?
O1 Mg1 N2 97.87(7) 2_677 . ?
N3 Mg1 N2 110.72(8) . . ?
O1 Mg1 N1 98.82(7) . . ?
O1 Mg1 N1 175.17(8) 2_677 . ?
N3 Mg1 N1 80.50(7) . . ?
N2 Mg1 N1 78.64(7) . . ?
O1 Mg1 Mg1 40.63(5) . 2_677 ?
O1 Mg1 Mg1 40.43(5) 2_677 2_677 ?
N3 Mg1 Mg1 115.99(6) . 2_677 ?
N2 Mg1 Mg1 122.51(7) . 2_677 ?
N1 Mg1 Mg1 139.24(6) . 2_677 ?
Mg1 O1 Mg1 98.95(7) . 2_677 ?
C37 O2 C40 104.4(8) . . ?
O2 C37 C38 114.1(9) . . ?
C37 C38 C39 103.8(9) . . ?
C40 C39 C38 103.4(9) . . ?
O2 C40 C39 111.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 54.2(3) . . . . ?
N1 C5 C6 N3 60.1(3) . . . . ?
N1 C9 C10 N4 111.3(3) . . . . ?
C18 C13 C14 C15 -2.0(3) . . . . ?
B1 C13 C14 C15 -177.1(2) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 Cl1 -179.49(17) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
Cl1 C15 C16 C17 -178.85(18) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C15 C16 C17 Cl2 178.72(18) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
B1 C13 C18 C17 176.5(2) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
Cl2 C17 C18 C13 -179.81(17) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
B1 C19 C20 C21 -173.2(2) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C19 C20 C21 Cl3 178.40(17) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
Cl3 C21 C22 C23 -178.46(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C21 C22 C23 Cl4 177.22(17) . . . . ?
C22 C23 C24 C19 -1.2(3) . . . . ?
Cl4 C23 C24 C19 -177.97(16) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
B1 C19 C24 C23 174.21(19) . . . . ?
C30 C25 C26 C27 1.8(3) . . . . ?
B1 C25 C26 C27 177.83(19) . . . . ?
C25 C26 C27 C28 -1.5(3) . . . . ?
C25 C26 C27 Cl5 178.24(16) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
Cl5 C27 C28 C29 -179.67(17) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C27 C28 C29 Cl6 179.63(17) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
Cl6 C29 C30 C25 -179.28(16) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
B1 C25 C30 C29 -176.8(2) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
B1 C31 C32 C33 174.87(19) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C31 C32 C33 Cl7 178.68(16) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
Cl7 C33 C34 C35 -178.94(16) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C33 C34 C35 Cl8 179.27(16) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
Cl8 C35 C36 C31 -179.78(16) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
B1 C31 C36 C35 -173.9(2) . . . . ?
C2 C1 N1 C5 74.9(3) . . . . ?
C2 C1 N1 C9 -168.4(2) . . . . ?
C2 C1 N1 Mg1 -37.5(2) . . . . ?
C6 C5 N1 C1 -152.4(2) . . . . ?
C6 C5 N1 C9 88.7(2) . . . . ?
C6 C5 N1 Mg1 -38.3(2) . . . . ?
C10 C9 N1 C1 67.0(3) . . . . ?
C10 C9 N1 C5 -174.9(2) . . . . ?
C10 C9 N1 Mg1 -57.3(3) . . . . ?
C1 C2 N2 C4 76.0(3) . . . . ?
C1 C2 N2 C3 -165.6(3) . . . . ?
C1 C2 N2 Mg1 -40.4(3) . . . . ?
C5 C6 N3 C8 77.1(3) . . . . ?
C5 C6 N3 C7 -165.2(2) . . . . ?
C5 C6 N3 Mg1 -46.5(2) . . . . ?
C9 C10 N4 C11 -175.4(2) . . . . ?
C9 C10 N4 C12 64.1(3) . . . . ?
C18 C13 B1 C19 141.4(2) . . . . ?
C14 C13 B1 C19 -43.7(3) . . . . ?
C18 C13 B1 C31 25.5(3) . . . . ?
C14 C13 B1 C31 -159.65(18) . . . . ?
C18 C13 B1 C25 -97.5(2) . . . . ?
C14 C13 B1 C25 77.3(2) . . . . ?
C20 C19 B1 C13 -26.6(3) . . . . ?
C24 C19 B1 C13 160.88(18) . . . . ?
C20 C19 B1 C31 93.9(2) . . . . ?
C24 C19 B1 C31 -78.6(2) . . . . ?
C20 C19 B1 C25 -143.95(19) . . . . ?
C24 C19 B1 C25 43.5(2) . . . . ?
C32 C31 B1 C13 45.3(3) . . . . ?
C36 C31 B1 C13 -140.85(19) . . . . ?
C32 C31 B1 C19 -76.1(2) . . . . ?
C36 C31 B1 C19 97.7(2) . . . . ?
C32 C31 B1 C25 163.28(18) . . . . ?
C36 C31 B1 C25 -22.9(3) . . . . ?
C26 C25 B1 C13 -98.0(2) . . . . ?
C30 C25 B1 C13 77.8(2) . . . . ?
C26 C25 B1 C19 24.1(3) . . . . ?
C30 C25 B1 C19 -160.06(18) . . . . ?
C26 C25 B1 C31 140.29(19) . . . . ?
C30 C25 B1 C31 -43.9(3) . . . . ?
C40 O2 C37 C38 6.1(15) . . . . ?
O2 C37 C38 C39 -14(2) . . . . ?
C37 C38 C39 C40 15(2) . . . . ?
C37 O2 C40 C39 4.7(15) . . . . ?
C38 C39 C40 O2 -13(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A Cl7 0.99 2.91 3.647(2) 131.8 2_766 yes
C4 H4B O2^a 0.98 2.48 3.322(7) 144.1 . yes
C6 H6A Cl4 0.99 2.98 3.862(3) 149.4 1_556 yes
C6 H6B Cl1 0.99 2.97 3.936(3) 164.5 1_566 yes
O1 H1 N4 0.84 2.01 2.846(3) 170.5 . yes
C40^a H40A^a Cl2 0.99 2.86 3.561(12) 128.7 1_565 yes

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mg_Dication
_database_code_depnum_ccdc_archive 'CCDC 1886412'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H12 B Cl8), C24 H48 Mg O6'
_chemical_formula_sum            'C72 H72 B2 Cl16 Mg O6'
_chemical_formula_weight         1646.42

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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.507(2)
_cell_length_b                   12.918(2)
_cell_length_c                   13.134(2)
_cell_angle_alpha                102.231(7)
_cell_angle_beta                 105.328(7)
_cell_angle_gamma                103.876(7)
_cell_volume                     1898.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7487
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.441
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_T_max  0.8821
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            29607
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7323
_reflns_number_gt                4288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 1993-2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7323
_refine_ls_number_parameters     439
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7341(3) -0.1181(3) 0.9729(4) 0.0606(10) Uani 1 1 d . U . . .
H1A H 0.761001 -0.123458 1.047409 0.073 Uiso 1 1 calc R U . . .
H1B H 0.721457 -0.189277 0.921259 0.073 Uiso 1 1 calc R U . . .
C2 C 0.6257(4) -0.0890(5) 0.9535(5) 0.0939(15) Uani 1 1 d . U . . .
H2A H 0.559065 -0.154866 0.911391 0.113 Uiso 1 1 calc R U . . .
H2B H 0.616109 -0.057637 1.023283 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6336(4) -0.0110(5) 0.8949(6) 0.1210(19) Uani 1 1 d . U . . .
H3A H 0.603663 0.047295 0.923704 0.145 Uiso 1 1 calc R U . . .
H3B H 0.587360 -0.046816 0.817670 0.145 Uiso 1 1 calc R U . . .
C4 C 0.7571(3) 0.0376(4) 0.9060(4) 0.0634(11) Uani 1 1 d . U . . .
H4A H 0.765091 0.034992 0.834071 0.076 Uiso 1 1 calc R U . . .
H4B H 0.787493 0.114590 0.951789 0.076 Uiso 1 1 calc R U . . .
C5 C 0.9291(3) 0.0990(4) 1.2085(3) 0.0667(12) Uani 1 1 d . U . . .
H5A H 0.896044 0.034366 1.229825 0.080 Uiso 1 1 calc R U . . .
H5B H 0.867479 0.109822 1.153160 0.080 Uiso 1 1 calc R U . . .
C6 C 0.9833(4) 0.1991(5) 1.3056(4) 0.1081(18) Uani 1 1 d . U . . .
H6A H 0.967617 0.263645 1.286187 0.130 Uiso 1 1 calc R U . . .
H6B H 0.952802 0.188099 1.364505 0.130 Uiso 1 1 calc R U . . .
C7 C 1.1080(4) 0.2151(5) 1.3403(3) 0.0908(15) Uani 1 1 d . U . . .
H7A H 1.132955 0.199986 1.410598 0.109 Uiso 1 1 calc R U . . .
H7B H 1.150909 0.291477 1.348970 0.109 Uiso 1 1 calc R U . . .
C8 C 1.1308(3) 0.1383(4) 1.2557(3) 0.0659(12) Uani 1 1 d . U . . .
H8A H 1.189211 0.178971 1.230170 0.079 Uiso 1 1 calc R U . . .
H8B H 1.159367 0.083757 1.285420 0.079 Uiso 1 1 calc R U . . .
C9 C 0.9546(4) -0.2640(3) 0.9575(3) 0.0597(10) Uani 1 1 d . U . . .
H9A H 1.009687 -0.259446 0.917449 0.072 Uiso 1 1 calc R U . . .
H9B H 0.876345 -0.287218 0.904625 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9655(5) -0.3460(4) 1.0212(4) 0.0852(13) Uani 1 1 d . U . . .
H10A H 0.892187 -0.405687 0.997878 0.102 Uiso 1 1 calc R U . . .
H10B H 1.025648 -0.378193 1.010346 0.102 Uiso 1 1 calc R U . . .
C11 C 0.9954(7) -0.2858(4) 1.1323(4) 0.124(2) Uani 1 1 d . U . . .
H11A H 1.074690 -0.280738 1.172045 0.149 Uiso 1 1 calc R U . . .
H11B H 0.943803 -0.324828 1.165162 0.149 Uiso 1 1 calc R U . . .
C12 C 0.9863(4) -0.1737(4) 1.1423(3) 0.0694(12) Uani 1 1 d . U . . .
H12A H 0.917253 -0.168181 1.160581 0.083 Uiso 1 1 calc R U . . .
H12B H 1.054414 -0.118729 1.199671 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3828(3) 0.1109(3) 0.6432(2) 0.0325(7) Uani 1 1 d . . . . .
C14 C 0.3687(3) 0.0371(3) 0.7061(3) 0.0378(8) Uani 1 1 d . . . . .
H14 H 0.374348 0.064854 0.779303 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3464(3) -0.0768(3) 0.6620(3) 0.0427(8) Uani 1 1 d . . . . .
C16 C 0.3359(3) -0.1235(3) 0.5543(3) 0.0451(9) Uani 1 1 d . . . . .
H16 H 0.322003 -0.199530 0.525447 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3472(3) -0.0505(3) 0.4909(3) 0.0396(8) Uani 1 1 d . . . . .
C18 C 0.3709(3) 0.0620(3) 0.5330(3) 0.0366(8) Uani 1 1 d . . . . .
H18 H 0.379281 0.107247 0.487387 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2783(3) 0.2689(3) 0.6573(2) 0.0325(7) Uani 1 1 d . . . . .
C20 C 0.1723(3) 0.1861(3) 0.6300(2) 0.0372(8) Uani 1 1 d . . . . .
H20 H 0.172082 0.113628 0.628187 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0674(3) 0.2087(3) 0.6056(3) 0.0449(9) Uani 1 1 d . . . . .
C22 C 0.0623(3) 0.3151(3) 0.6079(3) 0.0467(9) Uani 1 1 d . . . . .
H22 H -0.008577 0.329836 0.591626 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1664(3) 0.3979(3) 0.6354(3) 0.0436(9) Uani 1 1 d . . . . .
C24 C 0.2727(3) 0.3772(3) 0.6596(2) 0.0374(8) Uani 1 1 d . . . . .
H24 H 0.341179 0.435519 0.677640 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4921(3) 0.3152(2) 0.6386(2) 0.0326(7) Uani 1 1 d . . . . .
C26 C 0.4489(3) 0.3178(3) 0.5293(2) 0.0361(8) Uani 1 1 d . . . . .
H26 H 0.369215 0.286397 0.491244 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5199(3) 0.3650(3) 0.4768(3) 0.0395(8) Uani 1 1 d . . . . .
C28 C 0.6379(3) 0.4161(3) 0.5281(3) 0.0467(9) Uani 1 1 d . . . . .
H28 H 0.685476 0.448114 0.492020 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6816(3) 0.4171(3) 0.6367(3) 0.0440(8) Uani 1 1 d . . . . .
C30 C 0.6124(3) 0.3691(3) 0.6911(3) 0.0371(8) Uani 1 1 d . . . . .
H30 H 0.646253 0.372488 0.764362 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4593(3) 0.2832(2) 0.8289(2) 0.0333(7) Uani 1 1 d . . . . .
C32 C 0.5654(3) 0.2722(3) 0.8827(2) 0.0363(8) Uani 1 1 d . . . . .
H32 H 0.603268 0.236262 0.841697 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6160(3) 0.3135(3) 0.9960(3) 0.0407(8) Uani 1 1 d . . . . .
C34 C 0.5608(3) 0.3617(3) 1.0620(3) 0.0422(8) Uani 1 1 d . . . . .
H34 H 0.595277 0.389259 1.138328 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4537(3) 0.3669(3) 1.0096(3) 0.0369(8) Uani 1 1 d . . . . .
C36 C 0.4030(3) 0.3312(2) 0.8964(2) 0.0335(7) Uani 1 1 d . . . . .
H36 H 0.330721 0.338884 0.864287 0.040 Uiso 1 1 calc R U . . .
O1 O 0.81948(18) -0.03025(18) 0.95741(17) 0.0409(5) Uani 1 1 d . . . . .
O2 O 1.02191(19) 0.08359(19) 1.16562(17) 0.0448(6) Uani 1 1 d . . . . .
O3 O 0.9789(2) -0.15543(18) 1.03606(18) 0.0450(6) Uani 1 1 d . . . . .
B1 B 0.4047(3) 0.2458(3) 0.6931(3) 0.0325(8) Uani 1 1 d . . . . .
Mg1 Mg 1.000000 0.000000 1.000000 0.0352(4) Uani 1 2 d S . P . .
Cl1 Cl 0.32815(9) -0.16459(8) 0.74500(8) 0.0620(3) Uani 1 1 d . . . . .
Cl2 Cl 0.32758(9) -0.10642(8) 0.35125(7) 0.0605(3) Uani 1 1 d . . . . .
Cl3 Cl -0.06296(8) 0.10096(9) 0.56981(9) 0.0674(3) Uani 1 1 d . . . . .
Cl4 Cl 0.16373(10) 0.53363(9) 0.64041(9) 0.0682(3) Uani 1 1 d . . . . .
Cl5 Cl 0.45971(9) 0.36081(9) 0.33890(7) 0.0611(3) Uani 1 1 d . . . . .
Cl6 Cl 0.83226(9) 0.47936(10) 0.70659(10) 0.0779(4) Uani 1 1 d . . . . .
Cl7 Cl 0.37822(8) 0.42379(7) 1.09009(7) 0.0512(3) Uani 1 1 d . . . . .
Cl8 Cl 0.75624(9) 0.30944(10) 1.05961(8) 0.0729(3) Uani 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
C1 O1 1.450(4) . ?
C1 C2 1.465(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.392(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.476(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O1 1.460(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O2 1.454(4) . ?
C5 C6 1.477(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.454(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.461(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.444(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O3 1.464(4) . ?
C9 C10 1.492(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.401(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.461(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.446(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.397(4) . ?
C13 C18 1.403(4) . ?
C13 B1 1.653(5) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 Cl1 1.749(3) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 Cl2 1.750(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(4) . ?
C19 C24 1.413(4) . ?
C19 B1 1.644(5) . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(5) . ?
C21 Cl3 1.745(4) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(4) . ?
C23 Cl4 1.749(3) . ?
C24 H24 0.9300 . ?
C25 C30 1.403(4) . ?
C25 C26 1.404(4) . ?
C25 B1 1.651(5) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(5) . ?
C27 Cl5 1.751(3) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(5) . ?
C29 Cl6 1.756(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(4) . ?
C31 C36 1.404(4) . ?
C31 B1 1.647(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(4) . ?
C33 Cl8 1.751(3) . ?
C34 C35 1.360(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(4) . ?
C35 Cl7 1.754(3) . ?
C36 H36 0.9300 . ?
O1 Mg1 2.093(2) . ?
O2 Mg1 2.126(2) . ?
O3 Mg1 2.131(2) . ?

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
O1 C1 C2 107.0(3) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 109.0(4) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O1 C4 C3 105.9(3) . . ?
O1 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 C6 106.2(3) . . ?
O2 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
O2 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C5 106.2(4) . . ?
C7 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O2 C8 C7 107.3(3) . . ?
O2 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
O3 C9 C10 107.9(3) . . ?
O3 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 C9 105.9(4) . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 C12 110.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O3 C12 C11 106.2(3) . . ?
O3 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
O3 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 C18 115.5(3) . . ?
C14 C13 B1 122.3(3) . . ?
C18 C13 B1 122.1(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 Cl1 118.5(3) . . ?
C14 C15 Cl1 119.3(3) . . ?
C15 C16 C17 116.2(3) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C18 C17 C16 122.6(3) . . ?
C18 C17 Cl2 119.3(3) . . ?
C16 C17 Cl2 118.1(3) . . ?
C17 C18 C13 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 C24 116.3(3) . . ?
C20 C19 B1 122.7(3) . . ?
C24 C19 B1 120.9(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 Cl3 119.6(3) . . ?
C22 C21 Cl3 118.5(3) . . ?
C23 C22 C21 117.1(3) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 Cl4 118.5(3) . . ?
C24 C23 Cl4 119.3(3) . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 114.8(3) . . ?
C30 C25 B1 125.0(3) . . ?
C26 C25 B1 120.1(3) . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 122.5(3) . . ?
C26 C27 Cl5 119.6(3) . . ?
C28 C27 Cl5 118.0(3) . . ?
C27 C28 C29 116.0(3) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 H28 122.0 . . ?
C30 C29 C28 122.7(3) . . ?
C30 C29 Cl6 119.0(3) . . ?
C28 C29 Cl6 118.3(3) . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 116.3(3) . . ?
C32 C31 B1 121.6(3) . . ?
C36 C31 B1 122.1(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 Cl8 119.9(2) . . ?
C34 C33 Cl8 118.1(3) . . ?
C35 C34 C33 116.6(3) . . ?
C35 C34 H34 121.7 . . ?
C33 C34 H34 121.7 . . ?
C34 C35 C36 122.8(3) . . ?
C34 C35 Cl7 118.4(2) . . ?
C36 C35 Cl7 118.8(3) . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C1 O1 C4 107.4(2) . . ?
C1 O1 Mg1 128.1(2) . . ?
C4 O1 Mg1 124.4(2) . . ?
C8 O2 C5 107.1(3) . . ?
C8 O2 Mg1 126.9(2) . . ?
C5 O2 Mg1 126.0(2) . . ?
C12 O3 C9 107.1(3) . . ?
C12 O3 Mg1 126.7(2) . . ?
C9 O3 Mg1 126.19(19) . . ?
C19 B1 C31 108.8(2) . . ?
C19 B1 C25 109.2(2) . . ?
C31 B1 C25 112.1(3) . . ?
C19 B1 C13 108.5(3) . . ?
C31 B1 C13 109.4(2) . . ?
C25 B1 C13 108.8(2) . . ?
O1 Mg1 O1 180.0 . 2_757 ?
O1 Mg1 O2 90.00(8) . . ?
O1 Mg1 O2 90.00(8) 2_757 . ?
O1 Mg1 O2 90.00(8) . 2_757 ?
O1 Mg1 O2 90.00(8) 2_757 2_757 ?
O2 Mg1 O2 180.0 . 2_757 ?
O1 Mg1 O3 89.36(9) . . ?
O1 Mg1 O3 90.63(9) 2_757 . ?
O2 Mg1 O3 90.95(9) . . ?
O2 Mg1 O3 89.05(9) 2_757 . ?
O1 Mg1 O3 90.63(9) . 2_757 ?
O1 Mg1 O3 89.37(9) 2_757 2_757 ?
O2 Mg1 O3 89.05(9) . 2_757 ?
O2 Mg1 O3 90.95(9) 2_757 2_757 ?
O3 Mg1 O3 180.00(13) . 2_757 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B Cl7 0.97 2.94 3.687(4) 134.5 2_657 yes
C4 H4A Cl2 0.97 2.84 3.627(4) 138.4 2_656 yes
C4 H4B Cl8 0.97 2.78 3.665(4) 151.5 . yes
C5 H5B O1 0.97 2.63 3.118(4) 111.2 . yes
C12 H12B Cl3 0.97 2.96 3.499(4) 116.4 2_657 yes
C28 H28 Cl4 0.93 2.89 3.771(3) 159.3 2_666 yes

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1886059'
loop_
_audit_author_name
_audit_author_address
'Babu Varghese'
;SAIF IITM
India
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H66 B Cl8 K N4 O3'
_chemical_formula_sum            'C48 H66 B Cl8 K N4 O3'
_chemical_formula_weight         1080.55

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.9339(14)
_cell_length_b                   12.3687(9)
_cell_length_c                   24.6000(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.480(2)
_cell_angle_gamma                90
_cell_volume                     5446.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8673
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      19.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS (Bruker,2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker kappa Apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70135
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9584
_reflns_number_gt                4985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9584
_refine_ls_number_parameters     852
_refine_ls_number_restraints     1849
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.1354
_refine_ls_wR_factor_ref         0.4385
_refine_ls_wR_factor_gt          0.3875
_refine_ls_goodness_of_fit_ref   1.495
_refine_ls_restrained_S_all      1.426
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8088(4) 0.2851(6) 0.5949(3) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.8337(5) 0.3907(6) 0.6088(3) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.817939 0.424772 0.640785 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8808(5) 0.4436(7) 0.5758(4) 0.071(3) Uani 1 1 d . . . . .
C4 C 0.9039(5) 0.4020(7) 0.5280(4) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.936303 0.440852 0.505880 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8772(6) 0.2999(7) 0.5135(3) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.8306(5) 0.2427(6) 0.5462(3) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.813309 0.173120 0.534963 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6671(5) 0.2855(7) 0.6082(4) 0.065(2) Uani 1 1 d . . . . .
C8 C 0.6376(5) 0.3753(7) 0.6362(4) 0.068(2) Uani 1 1 d . . . . .
H8 H 0.660633 0.394884 0.670605 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5783(5) 0.4344(7) 0.6163(5) 0.079(3) Uani 1 1 d . . . . .
C10 C 0.5425(7) 0.4055(12) 0.5665(6) 0.119(5) Uani 1 1 d . . . . .
H10 H 0.500372 0.445280 0.552282 0.142 Uiso 1 1 calc R U . . .
C11 C 0.5690(7) 0.3176(10) 0.5377(6) 0.109(5) Uani 1 1 d . . . . .
C12 C 0.6295(6) 0.2593(7) 0.5591(4) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.645946 0.198617 0.539364 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7472(5) 0.0946(6) 0.6204(3) 0.0511(19) Uani 1 1 d . . . . .
C14 C 0.6860(5) 0.0283(7) 0.6101(3) 0.070(3) Uani 1 1 d . . . . .
H14 H 0.637770 0.060233 0.606243 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6921(6) -0.0824(7) 0.6050(4) 0.071(3) Uani 1 1 d . . . . .
C16 C 0.7588(6) -0.1334(7) 0.6097(3) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.762247 -0.209557 0.605631 0.087 Uiso 1 1 calc R U . . .
C17 C 0.8223(5) -0.0705(7) 0.6207(4) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.8180(5) 0.0392(6) 0.6251(3) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.862607 0.079964 0.631350 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7594(5) 0.2382(5) 0.6961(3) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.7016(5) 0.2215(6) 0.7307(4) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.653076 0.206142 0.715015 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7119(6) 0.2264(6) 0.7870(3) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.7799(6) 0.2463(7) 0.8119(4) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.785977 0.250438 0.850460 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8379(6) 0.2599(7) 0.7815(4) 0.070(3) Uani 1 1 d . . . . .
C24 C 0.8283(5) 0.2578(6) 0.7222(3) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.870260 0.270133 0.701260 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90980(17) 0.57533(19) 0.59358(12) 0.0990(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9022(2) 0.2453(2) 0.45257(11) 0.1047(10) Uani 1 1 d . . . . .
Cl3 Cl 0.54797(18) 0.5490(3) 0.65042(16) 0.1206(12) Uani 1 1 d . . . . .
Cl4 Cl 0.5240(3) 0.2863(3) 0.4770(2) 0.191(3) Uani 1 1 d . . . . .
Cl5 Cl 0.61397(18) -0.1623(2) 0.59235(15) 0.1184(12) Uani 1 1 d . . . . .
Cl6 Cl 0.90983(16) -0.13357(19) 0.62775(14) 0.1003(10) Uani 1 1 d . . . . .
Cl7 Cl 0.63621(17) 0.2043(2) 0.82836(12) 0.0980(10) Uani 1 1 d . . . . .
Cl8 Cl 0.92598(18) 0.2836(3) 0.80998(11) 0.1046(11) Uani 1 1 d . . . . .
B1 B 0.7446(5) 0.2264(6) 0.6299(4) 0.051(2) Uani 1 1 d . . . . .
C25 C 0.8781(9) 0.4988(11) 0.3697(6) 0.153(5) Uani 0.545(10) 1 d D U P A 1
H25A H 0.827338 0.474812 0.376316 0.230 Uiso 0.545(10) 1 calc R U P A 1
H25B H 0.906039 0.438731 0.354835 0.230 Uiso 0.545(10) 1 calc R U P A 1
H25C H 0.903261 0.522806 0.404118 0.230 Uiso 0.545(10) 1 calc R U P A 1
C26 C 0.8407(14) 0.5459(16) 0.2767(6) 0.098(6) Uani 0.545(10) 1 d D U P A 1
H26A H 0.837187 0.603531 0.249317 0.147 Uiso 0.545(10) 1 calc R U P A 1
H26B H 0.872310 0.487531 0.264182 0.147 Uiso 0.545(10) 1 calc R U P A 1
H26C H 0.790625 0.517710 0.282216 0.147 Uiso 0.545(10) 1 calc R U P A 1
C27 C 0.9532(10) 0.6251(15) 0.3210(10) 0.142(5) Uani 0.545(10) 1 d D U P A 1
H27A H 0.970669 0.582245 0.290229 0.171 Uiso 0.545(10) 1 calc R U P A 1
H27B H 0.984740 0.604579 0.353782 0.171 Uiso 0.545(10) 1 calc R U P A 1
C28 C 0.9680(16) 0.7436(15) 0.3092(10) 0.134(4) Uani 0.545(10) 1 d D U P A 1
H28A H 1.021560 0.757354 0.319016 0.160 Uiso 0.545(10) 1 calc R U P A 1
H28B H 0.960474 0.753963 0.269387 0.160 Uiso 0.545(10) 1 calc R U P A 1
C29 C 0.9642(14) 0.8598(18) 0.3899(9) 0.133(4) Uani 0.545(10) 1 d D U P A 1
H29A H 1.014612 0.888634 0.384198 0.160 Uiso 0.545(10) 1 calc R U P A 1
H29B H 0.969565 0.795713 0.413952 0.160 Uiso 0.545(10) 1 calc R U P A 1
C30 C 0.9168(14) 0.9459(17) 0.4160(11) 0.131(4) Uani 0.545(10) 1 d D U P A 1
H30A H 0.946463 0.988205 0.443771 0.158 Uiso 0.545(10) 1 calc R U P A 1
H30B H 0.893443 0.995650 0.388372 0.158 Uiso 0.545(10) 1 calc R U P A 1
C31 C 0.9046(18) 0.800(2) 0.4769(15) 0.142(7) Uani 0.545(10) 1 d D U P A 1
H31A H 0.942333 0.839965 0.499123 0.213 Uiso 0.545(10) 1 calc R U P A 1
H31B H 0.929403 0.747016 0.454285 0.213 Uiso 0.545(10) 1 calc R U P A 1
H31C H 0.871439 0.761699 0.500693 0.213 Uiso 0.545(10) 1 calc R U P A 1
C32 C 0.8206(17) 0.948(2) 0.4782(13) 0.140(8) Uani 0.545(10) 1 d D U P A 1
H32A H 0.790159 1.000322 0.456698 0.211 Uiso 0.545(10) 1 calc R U P A 1
H32B H 0.788191 0.904393 0.500242 0.211 Uiso 0.545(10) 1 calc R U P A 1
H32C H 0.857239 0.986543 0.502109 0.211 Uiso 0.545(10) 1 calc R U P A 1
C33 C 0.9168(13) 0.9283(17) 0.3009(9) 0.133(4) Uani 0.545(10) 1 d D U P A 1
H33A H 0.897795 0.988193 0.322897 0.159 Uiso 0.545(10) 1 calc R U P A 1
H33B H 0.966513 0.949584 0.289097 0.159 Uiso 0.545(10) 1 calc R U P A 1
C34 C 0.8650(11) 0.911(2) 0.2520(9) 0.125(4) Uani 0.545(10) 1 d D U P A 1
H34A H 0.866048 0.977106 0.229247 0.150 Uiso 0.545(10) 1 calc R U P A 1
H34B H 0.885131 0.851276 0.230546 0.150 Uiso 0.545(10) 1 calc R U P A 1
C35 C 0.7585(13) 0.845(2) 0.2094(8) 0.102(6) Uani 0.545(10) 1 d D U P A 1
H35A H 0.745678 0.904552 0.184464 0.152 Uiso 0.545(10) 1 calc R U P A 1
H35B H 0.713505 0.802225 0.215240 0.152 Uiso 0.545(10) 1 calc R U P A 1
H35C H 0.795798 0.798284 0.193541 0.152 Uiso 0.545(10) 1 calc R U P A 1
C36 C 0.7519(16) 0.9854(16) 0.2684(10) 0.136(5) Uani 0.545(10) 1 d D U P A 1
C37 C 0.6969(19) 0.6536(14) 0.4874(7) 0.119(5) Uani 0.545(10) 1 d D U P A 1
H37A H 0.650877 0.692976 0.495639 0.143 Uiso 0.545(10) 1 calc R U P A 1
H37B H 0.740395 0.698798 0.499276 0.143 Uiso 0.545(10) 1 calc R U P A 1
C38 C 0.7003(19) 0.5490(15) 0.5171(6) 0.114(4) Uani 0.545(10) 1 d D U P A 1
H38A H 0.653868 0.537041 0.536022 0.137 Uiso 0.545(10) 1 calc R U P A 1
H38B H 0.743217 0.548167 0.544400 0.137 Uiso 0.545(10) 1 calc R U P A 1
C39 C 0.7096(18) 0.4623(12) 0.4741(8) 0.118(4) Uani 0.545(10) 1 d D U P A 1
H39A H 0.762334 0.439195 0.473276 0.142 Uiso 0.545(10) 1 calc R U P A 1
H39B H 0.678155 0.398341 0.480720 0.142 Uiso 0.545(10) 1 calc R U P A 1
C40 C 0.6836(19) 0.5188(15) 0.4216(7) 0.109(4) Uani 0.545(10) 1 d D U P A 1
H40A H 0.711555 0.491279 0.391001 0.130 Uiso 0.545(10) 1 calc R U P A 1
H40B H 0.629700 0.505327 0.413222 0.130 Uiso 0.545(10) 1 calc R U P A 1
C41 C 0.6509(12) 0.5807(19) 0.2513(11) 0.123(5) Uani 0.545(10) 1 d D U P A 1
H41A H 0.686400 0.524969 0.265794 0.148 Uiso 0.545(10) 1 calc R U P A 1
H41B H 0.668548 0.608618 0.216653 0.148 Uiso 0.545(10) 1 calc R U P A 1
C42 C 0.5722(13) 0.5328(15) 0.2423(13) 0.124(4) Uani 0.545(10) 1 d D U P A 1
H42A H 0.560209 0.483022 0.272051 0.149 Uiso 0.545(10) 1 calc R U P A 1
H42B H 0.565542 0.494672 0.206925 0.149 Uiso 0.545(10) 1 calc R U P A 1
C43 C 0.5251(11) 0.638(2) 0.2429(13) 0.123(4) Uani 0.545(10) 1 d D U P A 1
H43A H 0.521586 0.672382 0.206556 0.148 Uiso 0.545(10) 1 calc R U P A 1
H43B H 0.474034 0.622631 0.254165 0.148 Uiso 0.545(10) 1 calc R U P A 1
C44 C 0.5673(11) 0.707(2) 0.2838(12) 0.126(4) Uani 0.545(10) 1 d D U P A 1
H44A H 0.566473 0.783431 0.271134 0.151 Uiso 0.545(10) 1 calc R U P A 1
H44B H 0.543489 0.704314 0.319024 0.151 Uiso 0.545(10) 1 calc R U P A 1
C45 C 0.589(2) 0.864(2) 0.4160(17) 0.171(6) Uani 0.545(10) 1 d D U P A 1
H45A H 0.603023 0.799782 0.438594 0.205 Uiso 0.545(10) 1 calc R U P A 1
H45B H 0.546245 0.842695 0.390417 0.205 Uiso 0.545(10) 1 calc R U P A 1
C46 C 0.5655(18) 0.954(2) 0.4517(13) 0.170(6) Uani 0.545(10) 1 d D U P A 1
H46A H 0.574494 0.934754 0.490565 0.204 Uiso 0.545(10) 1 calc R U P A 1
H46B H 0.511806 0.970637 0.444562 0.204 Uiso 0.545(10) 1 calc R U P A 1
C47 C 0.6122(19) 1.0496(18) 0.4379(12) 0.176(6) Uani 0.545(10) 1 d D U P A 1
H47A H 0.653762 1.060644 0.465742 0.211 Uiso 0.545(10) 1 calc R U P A 1
H47B H 0.581707 1.116322 0.434899 0.211 Uiso 0.545(10) 1 calc R U P A 1
C48 C 0.642(2) 1.018(2) 0.3823(12) 0.170(6) Uani 0.545(10) 1 d D U P A 1
H48A H 0.605385 1.037745 0.352115 0.204 Uiso 0.545(10) 1 calc R U P A 1
H48B H 0.689834 1.054945 0.376758 0.204 Uiso 0.545(10) 1 calc R U P A 1
N1 N 0.9248(9) 0.8287(14) 0.3356(8) 0.130(4) Uani 0.545(10) 1 d D U P A 1
N2 N 0.8745(6) 0.5908(8) 0.3299(4) 0.129(3) Uani 0.545(10) 1 d D U P A 1
N3 N 0.8599(12) 0.8764(19) 0.4411(9) 0.138(5) Uani 0.545(10) 1 d D U P A 1
N4 N 0.7885(10) 0.8870(15) 0.2606(7) 0.123(4) Uani 0.545(10) 1 d D U P A 1
O1 O 0.6971(11) 0.6336(11) 0.4291(6) 0.110(4) Uani 0.545(10) 1 d D U P A 1
O2 O 0.6450(5) 0.6690(7) 0.2909(3) 0.123(2) Uani 0.545(10) 1 d D U P A 1
O3 O 0.6521(15) 0.900(2) 0.3855(11) 0.162(6) Uani 0.545(10) 1 d D U P A 1
K1 K 0.7694(4) 0.7613(7) 0.3572(4) 0.056(2) Uani 0.545(10) 1 d D U P A 1
C25' C 0.8781(9) 0.4988(11) 0.3697(6) 0.153(5) Uani 0.455(10) 1 d D U P A 2
H25D H 0.876977 0.527300 0.406864 0.230 Uiso 0.455(10) 1 calc R U P A 2
H25E H 0.835204 0.450842 0.362234 0.230 Uiso 0.455(10) 1 calc R U P A 2
H25F H 0.924459 0.458207 0.366170 0.230 Uiso 0.455(10) 1 calc R U P A 2
C26' C 0.876(2) 0.541(2) 0.2734(6) 0.145(15) Uani 0.455(10) 1 d D U P A 2
H26D H 0.874125 0.598483 0.245960 0.218 Uiso 0.455(10) 1 calc R U P A 2
H26E H 0.922787 0.499911 0.270956 0.218 Uiso 0.455(10) 1 calc R U P A 2
H26F H 0.833532 0.492546 0.267020 0.218 Uiso 0.455(10) 1 calc R U P A 2
C27' C 0.9535(11) 0.6419(17) 0.3399(10) 0.132(5) Uani 0.455(10) 1 d D U P A 2
H27C H 0.962443 0.666226 0.378041 0.158 Uiso 0.455(10) 1 calc R U P A 2
H27D H 0.993279 0.590565 0.330849 0.158 Uiso 0.455(10) 1 calc R U P A 2
C28' C 0.949(2) 0.7372(18) 0.3007(11) 0.135(4) Uani 0.455(10) 1 d D U P A 2
H28C H 1.000700 0.758536 0.293040 0.162 Uiso 0.455(10) 1 calc R U P A 2
H28D H 0.923995 0.712758 0.265906 0.162 Uiso 0.455(10) 1 calc R U P A 2
C29' C 0.9581(17) 0.892(2) 0.3639(9) 0.132(4) Uani 0.455(10) 1 d D U P A 2
H29C H 0.962096 0.967390 0.351424 0.158 Uiso 0.455(10) 1 calc R U P A 2
H29D H 1.008252 0.859573 0.360901 0.158 Uiso 0.455(10) 1 calc R U P A 2
C30' C 0.9484(16) 0.900(3) 0.4257(11) 0.140(5) Uani 0.455(10) 1 d D U P A 2
H30C H 0.984470 0.852140 0.446095 0.168 Uiso 0.455(10) 1 calc R U P A 2
H30D H 0.956629 0.975148 0.438428 0.168 Uiso 0.455(10) 1 calc R U P A 2
C31' C 0.877(2) 0.784(3) 0.4791(18) 0.138(8) Uani 0.455(10) 1 d D U P A 2
H31D H 0.827182 0.757278 0.486949 0.207 Uiso 0.455(10) 1 calc R U P A 2
H31E H 0.907877 0.723548 0.468238 0.207 Uiso 0.455(10) 1 calc R U P A 2
H31F H 0.900172 0.818375 0.511800 0.207 Uiso 0.455(10) 1 calc R U P A 2
C32' C 0.835(2) 0.962(3) 0.4594(18) 0.142(8) Uani 0.455(10) 1 d D U P A 2
H32D H 0.828639 1.019832 0.432188 0.213 Uiso 0.455(10) 1 calc R U P A 2
H32E H 0.786771 0.942537 0.472684 0.213 Uiso 0.455(10) 1 calc R U P A 2
H32F H 0.868415 0.987741 0.489930 0.213 Uiso 0.455(10) 1 calc R U P A 2
C33' C 0.8967(15) 0.914(2) 0.2729(11) 0.131(4) Uani 0.455(10) 1 d D U P A 2
H33C H 0.889803 0.987621 0.287483 0.158 Uiso 0.455(10) 1 calc R U P A 2
H33D H 0.941785 0.914641 0.251655 0.158 Uiso 0.455(10) 1 calc R U P A 2
C34' C 0.8311(14) 0.885(3) 0.2365(10) 0.139(5) Uani 0.455(10) 1 d D U P A 2
H34C H 0.827572 0.939830 0.206922 0.167 Uiso 0.455(10) 1 calc R U P A 2
H34D H 0.842012 0.815165 0.219369 0.167 Uiso 0.455(10) 1 calc R U P A 2
C35' C 0.7093(15) 0.847(3) 0.2142(12) 0.125(8) Uani 0.455(10) 1 d D U P A 2
H35D H 0.659901 0.835538 0.228127 0.188 Uiso 0.455(10) 1 calc R U P A 2
H35E H 0.726339 0.779992 0.197678 0.188 Uiso 0.455(10) 1 calc R U P A 2
H35F H 0.706336 0.904500 0.186730 0.188 Uiso 0.455(10) 1 calc R U P A 2
C36' C 0.7381(18) 0.969(2) 0.2825(12) 0.131(7) Uani 0.455(10) 1 d D U P A 2
H36A H 0.738068 1.029647 0.256909 0.196 Uiso 0.455(10) 1 calc R U P A 2
H36B H 0.772954 0.984137 0.313806 0.196 Uiso 0.455(10) 1 calc R U P A 2
H36C H 0.687741 0.958898 0.294999 0.196 Uiso 0.455(10) 1 calc R U P A 2
C37' C 0.7331(17) 0.6102(18) 0.4946(7) 0.105(4) Uani 0.455(10) 1 d D U P A 2
H37C H 0.710007 0.674561 0.510653 0.126 Uiso 0.455(10) 1 calc R U P A 2
H37D H 0.785188 0.602081 0.509894 0.126 Uiso 0.455(10) 1 calc R U P A 2
C38' C 0.6871(19) 0.508(2) 0.5016(7) 0.110(4) Uani 0.455(10) 1 d D U P A 2
H38C H 0.709195 0.463783 0.531911 0.132 Uiso 0.455(10) 1 calc R U P A 2
H38D H 0.635232 0.527073 0.509590 0.132 Uiso 0.455(10) 1 calc R U P A 2
C39' C 0.6877(19) 0.4461(14) 0.4481(8) 0.109(4) Uani 0.455(10) 1 d D U P A 2
H39C H 0.645162 0.395135 0.444242 0.130 Uiso 0.455(10) 1 calc R U P A 2
H39D H 0.734852 0.405057 0.445897 0.130 Uiso 0.455(10) 1 calc R U P A 2
C40' C 0.681(2) 0.5351(19) 0.4036(8) 0.106(5) Uani 0.455(10) 1 d D U P A 2
H40C H 0.702523 0.513178 0.369199 0.127 Uiso 0.455(10) 1 calc R U P A 2
H40D H 0.628979 0.560987 0.396338 0.127 Uiso 0.455(10) 1 calc R U P A 2
C41' C 0.6442(16) 0.565(2) 0.2632(15) 0.125(4) Uani 0.455(10) 1 d D U P A 2
H41C H 0.649677 0.504578 0.289235 0.151 Uiso 0.455(10) 1 calc R U P A 2
H41D H 0.683643 0.560921 0.236835 0.151 Uiso 0.455(10) 1 calc R U P A 2
C42' C 0.5683(17) 0.568(2) 0.2353(14) 0.124(4) Uani 0.455(10) 1 d D U P A 2
H42C H 0.537749 0.507726 0.247913 0.149 Uiso 0.455(10) 1 calc R U P A 2
H42D H 0.571741 0.561726 0.195401 0.149 Uiso 0.455(10) 1 calc R U P A 2
C43' C 0.5324(14) 0.677(2) 0.2493(15) 0.124(4) Uani 0.455(10) 1 d D U P A 2
H43C H 0.541107 0.732144 0.220994 0.148 Uiso 0.455(10) 1 calc R U P A 2
H43D H 0.477913 0.669201 0.252407 0.148 Uiso 0.455(10) 1 calc R U P A 2
C44' C 0.5712(13) 0.710(3) 0.3042(12) 0.130(5) Uani 0.455(10) 1 d D U P A 2
H44C H 0.570904 0.789365 0.310284 0.156 Uiso 0.455(10) 1 calc R U P A 2
H44D H 0.550755 0.672234 0.335444 0.156 Uiso 0.455(10) 1 calc R U P A 2
C45' C 0.600(2) 0.825(2) 0.424(2) 0.168(6) Uani 0.455(10) 1 d D U P A 2
H45C H 0.607045 0.810401 0.463749 0.202 Uiso 0.455(10) 1 calc R U P A 2
H45D H 0.594892 0.755894 0.403945 0.202 Uiso 0.455(10) 1 calc R U P A 2
C46' C 0.5362(14) 0.901(2) 0.4106(17) 0.167(6) Uani 0.455(10) 1 d D U P A 2
H46C H 0.507115 0.875557 0.377560 0.201 Uiso 0.455(10) 1 calc R U P A 2
H46D H 0.502479 0.902981 0.441003 0.201 Uiso 0.455(10) 1 calc R U P A 2
C47' C 0.5660(17) 1.012(2) 0.4010(18) 0.172(6) Uani 0.455(10) 1 d D U P A 2
H47C H 0.545089 1.063854 0.426710 0.207 Uiso 0.455(10) 1 calc R U P A 2
H47D H 0.550979 1.035772 0.363448 0.207 Uiso 0.455(10) 1 calc R U P A 2
C48' C 0.6501(18) 1.011(3) 0.4090(18) 0.171(6) Uani 0.455(10) 1 d D U P A 2
H48C H 0.674311 1.050922 0.380030 0.205 Uiso 0.455(10) 1 calc R U P A 2
H48D H 0.667926 1.038601 0.445181 0.205 Uiso 0.455(10) 1 calc R U P A 2
N1' N 0.9088(11) 0.8360(16) 0.3199(9) 0.131(4) Uani 0.455(10) 1 d D U P A 2
N2' N 0.8745(6) 0.5908(8) 0.3299(4) 0.129(3) Uani 0.455(10) 1 d D U P A 2
N3' N 0.8696(14) 0.865(2) 0.4340(11) 0.140(5) Uani 0.455(10) 1 d D U P A 2
N4' N 0.7599(12) 0.8770(19) 0.2571(8) 0.129(5) Uani 0.455(10) 1 d D U P A 2
O1' O 0.7285(12) 0.6133(14) 0.4356(6) 0.109(4) Uani 0.455(10) 1 d D U P A 2
O2' O 0.6450(5) 0.6690(7) 0.2909(3) 0.123(2) Uani 0.455(10) 1 d D U P A 2
O3' O 0.6600(16) 0.894(3) 0.4043(14) 0.164(6) Uani 0.455(10) 1 d D U P A 2
K1' K 0.7606(7) 0.7566(9) 0.3577(5) 0.096(5) Uani 0.455(10) 1 d D U P A 2


_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
C1 C6 1.386(11) . ?
C1 C2 1.416(10) . ?
C1 B1 1.647(12) . ?
C2 C3 1.373(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(13) . ?
C3 Cl1 1.757(9) . ?
C4 C5 1.389(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(12) . ?
C5 Cl2 1.728(9) . ?
C6 H6 0.9500 . ?
C7 C12 1.387(12) . ?
C7 C8 1.426(13) . ?
C7 B1 1.630(13) . ?
C8 C9 1.357(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(17) . ?
C9 Cl3 1.752(11) . ?
C10 C11 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(16) . ?
C11 Cl4 1.697(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(11) . ?
C13 C18 1.440(12) . ?
C13 B1 1.648(11) . ?
C14 C15 1.380(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.351(13) . ?
C15 Cl5 1.727(8) . ?
C16 C17 1.392(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(11) . ?
C17 Cl6 1.752(10) . ?
C18 H18 0.9500 . ?
C19 C24 1.379(11) . ?
C19 C20 1.396(12) . ?
C19 B1 1.641(12) . ?
C20 C21 1.386(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(13) . ?
C21 Cl7 1.766(9) . ?
C22 C23 1.328(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.458(13) . ?
C23 Cl8 1.715(10) . ?
C24 H24 0.9500 . ?
C25 N2 1.501(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.513(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.503(14) . ?
C27 C28 1.520(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N1 1.479(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N1 1.523(16) . ?
C29 C30 1.527(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N3 1.496(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N3 1.494(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.481(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.491(16) . ?
C33 N1 1.500(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.433(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N4 1.439(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N4 1.401(15) . ?
C36 K1 3.531(18) . ?
C37 O1 1.455(15) . ?
C37 C38 1.485(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.516(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O1 1.450(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O2 1.471(17) . ?
C41 C42 1.535(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.549(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.496(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O2 1.472(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O3 1.472(17) . ?
C45 C46 1.497(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.497(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.547(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O3 1.481(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1 K1 2.988(16) . ?
N2 K1 2.932(13) . ?
N3 K1 2.919(17) . ?
N4 K1 2.877(15) . ?
O1 K1 2.753(13) . ?
O2 K1 2.915(11) . ?
O3 K1 2.830(15) . ?
C25' N2' 1.501(12) . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' N2' 1.522(16) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C28' 1.521(18) . ?
C27' N2' 1.558(16) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' N1' 1.511(16) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' N1' 1.521(16) . ?
C29' C30' 1.543(19) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' N3' 1.504(16) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' N3' 1.495(17) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' N3' 1.504(17) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' C34' 1.478(17) . ?
C33' N1' 1.510(16) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' N4' 1.406(15) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' N4' 1.399(16) . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' N4' 1.365(16) . ?
C36' H36A 0.9800 . ?
C36' H36B 0.9800 . ?
C36' H36C 0.9800 . ?
C37' O1' 1.449(13) . ?
C37' C38' 1.524(17) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' C39' 1.524(17) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.552(17) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' O1' 1.484(14) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' O2' 1.451(18) . ?
C41' C42' 1.486(17) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' C43' 1.543(17) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' C44' 1.536(18) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' O2' 1.474(18) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' O3' 1.475(18) . ?
C45' C46' 1.507(18) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.498(18) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.508(18) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' O3' 1.464(18) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
N1' K1' 3.032(18) . ?
N2' K1' 3.002(15) . ?
N3' K1' 2.948(18) . ?
N4' K1' 2.889(18) . ?
O1' K1' 2.698(15) . ?
O2' K1' 2.786(14) . ?
O3' K1' 2.775(17) . ?

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
C6 C1 C2 117.1(7) . . ?
C6 C1 B1 121.9(7) . . ?
C2 C1 B1 120.1(7) . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 123.8(8) . . ?
C4 C3 Cl1 117.5(7) . . ?
C2 C3 Cl1 118.6(8) . . ?
C3 C4 C5 116.4(8) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 Cl2 120.0(7) . . ?
C4 C5 Cl2 118.3(7) . . ?
C1 C6 C5 121.3(7) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C12 C7 C8 115.3(8) . . ?
C12 C7 B1 122.7(9) . . ?
C8 C7 B1 121.7(7) . . ?
C9 C8 C7 123.4(9) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 119.3(11) . . ?
C8 C9 Cl3 121.4(9) . . ?
C10 C9 Cl3 119.3(9) . . ?
C9 C10 C11 119.5(10) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.8(11) . . ?
C12 C11 Cl4 122.5(12) . . ?
C10 C11 Cl4 117.8(10) . . ?
C11 C12 C7 122.7(11) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C14 C13 C18 114.8(7) . . ?
C14 C13 B1 125.7(8) . . ?
C18 C13 B1 119.5(7) . . ?
C15 C14 C13 122.6(9) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C16 C15 C14 122.0(8) . . ?
C16 C15 Cl5 116.9(7) . . ?
C14 C15 Cl5 121.1(8) . . ?
C15 C16 C17 117.8(8) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 121.4(9) . . ?
C18 C17 Cl6 119.4(7) . . ?
C16 C17 Cl6 119.2(7) . . ?
C17 C18 C13 121.4(8) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C24 C19 C20 114.8(8) . . ?
C24 C19 B1 124.4(8) . . ?
C20 C19 B1 120.7(7) . . ?
C21 C20 C19 122.9(8) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C21 C20 121.4(9) . . ?
C22 C21 Cl7 118.0(7) . . ?
C20 C21 Cl7 120.6(8) . . ?
C23 C22 C21 118.9(9) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 120.8(9) . . ?
C22 C23 Cl8 121.7(8) . . ?
C24 C23 Cl8 117.4(8) . . ?
C19 C24 C23 121.1(9) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C7 B1 C19 111.7(7) . . ?
C7 B1 C1 103.9(6) . . ?
C19 B1 C1 113.8(6) . . ?
C7 B1 C13 115.4(6) . . ?
C19 B1 C13 102.9(6) . . ?
C1 B1 C13 109.6(7) . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 118.4(17) . . ?
N2 C27 H27A 107.7 . . ?
C28 C27 H27A 107.7 . . ?
N2 C27 H27B 107.7 . . ?
C28 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
N1 C28 C27 120.0(17) . . ?
N1 C28 H28A 107.3 . . ?
C27 C28 H28A 107.3 . . ?
N1 C28 H28B 107.3 . . ?
C27 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?
N1 C29 C30 107.7(19) . . ?
N1 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
N1 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N3 C30 C29 100.5(18) . . ?
N3 C30 H30A 111.7 . . ?
C29 C30 H30A 111.7 . . ?
N3 C30 H30B 111.7 . . ?
C29 C30 H30B 111.7 . . ?
H30A C30 H30B 109.4 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N1 112.1(16) . . ?
C34 C33 H33A 109.2 . . ?
N1 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N1 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N4 C34 C33 117.8(17) . . ?
N4 C34 H34A 107.9 . . ?
C33 C34 H34A 107.9 . . ?
N4 C34 H34B 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 K1 51.5(9) . . ?
O1 C37 C38 109.6(11) . . ?
O1 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
O1 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 C39 105.9(9) . . ?
C37 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 103.0(10) . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
O1 C40 C39 107.7(12) . . ?
O1 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O1 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O2 C41 C42 106.3(14) . . ?
O2 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 C43 99.9(11) . . ?
C41 C42 H42A 111.8 . . ?
C43 C42 H42A 111.8 . . ?
C41 C42 H42B 111.8 . . ?
C43 C42 H42B 111.8 . . ?
H42A C42 H42B 109.5 . . ?
C44 C43 C42 103.6(11) . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O2 C44 C43 109.3(12) . . ?
O2 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O2 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O3 C45 C46 108.8(13) . . ?
O3 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O3 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 106.3(10) . . ?
C45 C46 H46A 110.5 . . ?
C47 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
C47 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C46 C47 C48 103.2(12) . . ?
C46 C47 H47A 111.1 . . ?
C48 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
C48 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
O3 C48 C47 104.5(14) . . ?
O3 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
O3 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C28 N1 C33 111.7(12) . . ?
C28 N1 C29 109.7(12) . . ?
C33 N1 C29 108.3(11) . . ?
C28 N1 K1 113.5(13) . . ?
C33 N1 K1 105.8(12) . . ?
C29 N1 K1 107.6(13) . . ?
C25 N2 C27 107.8(10) . . ?
C25 N2 C26 106.6(9) . . ?
C27 N2 C26 107.9(11) . . ?
C25 N2 K1 113.5(8) . . ?
C27 N2 K1 116.9(10) . . ?
C26 N2 K1 103.4(11) . . ?
C32 N3 C31 106.0(13) . . ?
C32 N3 C30 105.9(12) . . ?
C31 N3 C30 104.7(13) . . ?
C32 N3 K1 117.5(18) . . ?
C31 N3 K1 111.2(19) . . ?
C30 N3 K1 110.6(15) . . ?
C36 N4 C34 107.5(13) . . ?
C36 N4 C35 106.4(13) . . ?
C34 N4 C35 104.9(11) . . ?
C36 N4 K1 106.0(11) . . ?
C34 N4 K1 113.4(13) . . ?
C35 N4 K1 118.0(13) . . ?
C40 O1 C37 106.3(12) . . ?
C40 O1 K1 124.1(13) . . ?
C37 O1 K1 124.4(13) . . ?
C41 O2 C44 105.5(12) . . ?
C41 O2 K1 125.3(9) . . ?
C44 O2 K1 128.8(9) . . ?
C45 O3 C48 103.2(16) . . ?
C45 O3 K1 123.6(17) . . ?
C48 O3 K1 132.7(17) . . ?
O1 K1 O3 78.6(7) . . ?
O1 K1 N4 157.6(6) . . ?
O3 K1 N4 90.2(7) . . ?
O1 K1 O2 76.2(4) . . ?
O3 K1 O2 79.6(7) . . ?
N4 K1 O2 82.8(4) . . ?
O1 K1 N3 95.1(6) . . ?
O3 K1 N3 85.4(9) . . ?
N4 K1 N3 103.4(6) . . ?
O2 K1 N3 163.9(6) . . ?
O1 K1 N2 94.0(5) . . ?
O3 K1 N2 171.2(7) . . ?
N4 K1 N2 95.1(5) . . ?
O2 K1 N2 94.1(4) . . ?
N3 K1 N2 100.1(6) . . ?
O1 K1 N1 139.0(6) . . ?
O3 K1 N1 126.2(8) . . ?
N4 K1 N1 62.8(5) . . ?
O2 K1 N1 134.5(5) . . ?
N3 K1 N1 60.3(6) . . ?
N2 K1 N1 62.6(4) . . ?
O1 K1 C36 145.1(6) . . ?
O3 K1 C36 68.8(7) . . ?
N4 K1 C36 22.4(3) . . ?
O2 K1 C36 85.7(5) . . ?
N3 K1 C36 94.5(7) . . ?
N2 K1 C36 117.2(5) . . ?
N1 K1 C36 73.7(6) . . ?
N2' C25' H25D 109.5 . . ?
N2' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
N2' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N2' C26' H26D 109.5 . . ?
N2' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
N2' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28' C27' N2' 101.7(19) . . ?
C28' C27' H27C 111.4 . . ?
N2' C27' H27C 111.4 . . ?
C28' C27' H27D 111.4 . . ?
N2' C27' H27D 111.4 . . ?
H27C C27' H27D 109.3 . . ?
N1' C28' C27' 115.8(17) . . ?
N1' C28' H28C 108.3 . . ?
C27' C28' H28C 108.3 . . ?
N1' C28' H28D 108.3 . . ?
C27' C28' H28D 108.3 . . ?
H28C C28' H28D 107.4 . . ?
N1' C29' C30' 129(2) . . ?
N1' C29' H29C 104.9 . . ?
C30' C29' H29C 104.9 . . ?
N1' C29' H29D 104.9 . . ?
C30' C29' H29D 104.9 . . ?
H29C C29' H29D 105.8 . . ?
N3' C30' C29' 106(3) . . ?
N3' C30' H30C 110.5 . . ?
C29' C30' H30C 110.5 . . ?
N3' C30' H30D 110.5 . . ?
C29' C30' H30D 110.5 . . ?
H30C C30' H30D 108.7 . . ?
N3' C31' H31D 109.5 . . ?
N3' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
N3' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N3' C32' H32D 109.5 . . ?
N3' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
N3' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C34' C33' N1' 112.6(18) . . ?
C34' C33' H33C 109.1 . . ?
N1' C33' H33C 109.1 . . ?
C34' C33' H33D 109.1 . . ?
N1' C33' H33D 109.1 . . ?
H33C C33' H33D 107.8 . . ?
N4' C34' C33' 120.3(19) . . ?
N4' C34' H34C 107.2 . . ?
C33' C34' H34C 107.2 . . ?
N4' C34' H34D 107.2 . . ?
C33' C34' H34D 107.2 . . ?
H34C C34' H34D 106.9 . . ?
N4' C35' H35D 109.5 . . ?
N4' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
N4' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
N4' C36' H36A 109.5 . . ?
N4' C36' H36B 109.5 . . ?
H36A C36' H36B 109.5 . . ?
N4' C36' H36C 109.5 . . ?
H36A C36' H36C 109.5 . . ?
H36B C36' H36C 109.5 . . ?
O1' C37' C38' 97.7(12) . . ?
O1' C37' H37C 112.2 . . ?
C38' C37' H37C 112.2 . . ?
O1' C37' H37D 112.2 . . ?
C38' C37' H37D 112.2 . . ?
H37C C37' H37D 109.8 . . ?
C39' C38' C37' 106.7(11) . . ?
C39' C38' H38C 110.4 . . ?
C37' C38' H38C 110.4 . . ?
C39' C38' H38D 110.4 . . ?
C37' C38' H38D 110.4 . . ?
H38C C38' H38D 108.6 . . ?
C38' C39' C40' 104.3(12) . . ?
C38' C39' H39C 110.9 . . ?
C40' C39' H39C 110.9 . . ?
C38' C39' H39D 110.9 . . ?
C40' C39' H39D 110.9 . . ?
H39C C39' H39D 108.9 . . ?
O1' C40' C39' 94.0(12) . . ?
O1' C40' H40C 112.9 . . ?
C39' C40' H40C 112.9 . . ?
O1' C40' H40D 112.9 . . ?
C39' C40' H40D 112.9 . . ?
H40C C40' H40D 110.3 . . ?
O2' C41' C42' 100.3(13) . . ?
O2' C41' H41C 111.7 . . ?
C42' C41' H41C 111.7 . . ?
O2' C41' H41D 111.7 . . ?
C42' C41' H41D 111.7 . . ?
H41C C41' H41D 109.5 . . ?
C41' C42' C43' 107.5(10) . . ?
C41' C42' H42C 110.2 . . ?
C43' C42' H42C 110.2 . . ?
C41' C42' H42D 110.2 . . ?
C43' C42' H42D 110.2 . . ?
H42C C42' H42D 108.5 . . ?
C44' C43' C42' 104.8(12) . . ?
C44' C43' H43C 110.8 . . ?
C42' C43' H43C 110.8 . . ?
C44' C43' H43D 110.8 . . ?
C42' C43' H43D 110.8 . . ?
H43C C43' H43D 108.9 . . ?
O2' C44' C43' 94.4(13) . . ?
O2' C44' H44C 112.8 . . ?
C43' C44' H44C 112.8 . . ?
O2' C44' H44D 112.8 . . ?
C43' C44' H44D 112.8 . . ?
H44C C44' H44D 110.3 . . ?
O3' C45' C46' 97.2(13) . . ?
O3' C45' H45C 112.3 . . ?
C46' C45' H45C 112.3 . . ?
O3' C45' H45D 112.3 . . ?
C46' C45' H45D 112.3 . . ?
H45C C45' H45D 109.9 . . ?
C47' C46' C45' 109.5(11) . . ?
C47' C46' H46C 109.8 . . ?
C45' C46' H46C 109.8 . . ?
C47' C46' H46D 109.8 . . ?
C45' C46' H46D 109.8 . . ?
H46C C46' H46D 108.2 . . ?
C46' C47' C48' 109.5(11) . . ?
C46' C47' H47C 109.8 . . ?
C48' C47' H47C 109.8 . . ?
C46' C47' H47D 109.8 . . ?
C48' C47' H47D 109.8 . . ?
H47C C47' H47D 108.2 . . ?
O3' C48' C47' 97.2(14) . . ?
O3' C48' H48C 112.3 . . ?
C47' C48' H48C 112.3 . . ?
O3' C48' H48D 112.3 . . ?
C47' C48' H48D 112.3 . . ?
H48C C48' H48D 109.9 . . ?
C33' N1' C28' 109.0(12) . . ?
C33' N1' C29' 107.8(12) . . ?
C28' N1' C29' 108.6(13) . . ?
C33' N1' K1' 110.7(14) . . ?
C28' N1' K1' 106.3(15) . . ?
C29' N1' K1' 114.3(15) . . ?
C25' N2' C26' 106.7(11) . . ?
C25' N2' C27' 101.6(10) . . ?
C26' N2' C27' 103.7(12) . . ?
C25' N2' K1' 111.8(8) . . ?
C26' N2' K1' 122.6(15) . . ?
C27' N2' K1' 108.2(11) . . ?
C31' N3' C30' 104.6(13) . . ?
C31' N3' C32' 104.2(13) . . ?
C30' N3' C32' 103.7(13) . . ?
C31' N3' K1' 101(2) . . ?
C30' N3' K1' 129.6(19) . . ?
C32' N3' K1' 111(2) . . ?
C36' N4' C35' 112.1(14) . . ?
C36' N4' C34' 113.3(14) . . ?
C35' N4' C34' 108.0(13) . . ?
C36' N4' K1' 91.3(16) . . ?
C35' N4' K1' 118.6(17) . . ?
C34' N4' K1' 113.0(15) . . ?
C37' O1' C40' 120.8(14) . . ?
C37' O1' K1' 136.6(13) . . ?
C40' O1' K1' 101.0(11) . . ?
C41' O2' C44' 115.2(18) . . ?
C41' O2' K1' 127.3(11) . . ?
C44' O2' K1' 112.3(12) . . ?
C48' O3' C45' 116.8(17) . . ?
C48' O3' K1' 136(2) . . ?
C45' O3' K1' 106.8(19) . . ?
O1' K1' O3' 86.3(10) . . ?
O1' K1' O2' 88.9(6) . . ?
O3' K1' O2' 90.1(9) . . ?
O1' K1' N4' 163.3(8) . . ?
O3' K1' N4' 94.0(10) . . ?
O2' K1' N4' 74.3(6) . . ?
O1' K1' N3' 90.5(8) . . ?
O3' K1' N3' 83.2(10) . . ?
O2' K1' N3' 173.4(8) . . ?
N4' K1' N3' 106.2(8) . . ?
O1' K1' N2' 83.7(6) . . ?
O3' K1' N2' 168.6(9) . . ?
O2' K1' N2' 95.3(4) . . ?
N4' K1' N2' 97.1(6) . . ?
N3' K1' N2' 91.2(7) . . ?
O1' K1' N1' 131.3(7) . . ?
O3' K1' N1' 122.2(9) . . ?
O2' K1' N1' 125.4(6) . . ?
N4' K1' N1' 61.8(6) . . ?
N3' K1' N1' 59.2(7) . . ?
N2' K1' N1' 62.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.5(11) . . . . ?
B1 C1 C2 C3 -172.7(7) . . . . ?
C1 C2 C3 C4 2.6(13) . . . . ?
C1 C2 C3 Cl1 179.1(6) . . . . ?
C2 C3 C4 C5 -0.4(13) . . . . ?
Cl1 C3 C4 C5 -176.9(7) . . . . ?
C3 C4 C5 C6 -0.8(13) . . . . ?
C3 C4 C5 Cl2 178.1(7) . . . . ?
C2 C1 C6 C5 2.4(11) . . . . ?
B1 C1 C6 C5 171.3(7) . . . . ?
C4 C5 C6 C1 -0.2(13) . . . . ?
Cl2 C5 C6 C1 -179.1(6) . . . . ?
C12 C7 C8 C9 -2.0(13) . . . . ?
B1 C7 C8 C9 172.2(8) . . . . ?
C7 C8 C9 C10 1.6(14) . . . . ?
C7 C8 C9 Cl3 -176.0(7) . . . . ?
C8 C9 C10 C11 -1.1(16) . . . . ?
Cl3 C9 C10 C11 176.5(9) . . . . ?
C9 C10 C11 C12 1.1(17) . . . . ?
C9 C10 C11 Cl4 -179.5(8) . . . . ?
C10 C11 C12 C7 -1.6(17) . . . . ?
Cl4 C11 C12 C7 179.0(8) . . . . ?
C8 C7 C12 C11 2.0(14) . . . . ?
B1 C7 C12 C11 -172.1(9) . . . . ?
C18 C13 C14 C15 0.6(12) . . . . ?
B1 C13 C14 C15 -176.9(8) . . . . ?
C13 C14 C15 C16 -0.3(15) . . . . ?
C13 C14 C15 Cl5 179.7(7) . . . . ?
C14 C15 C16 C17 0.9(14) . . . . ?
Cl5 C15 C16 C17 -179.1(7) . . . . ?
C15 C16 C17 C18 -1.8(14) . . . . ?
C15 C16 C17 Cl6 179.3(7) . . . . ?
C16 C17 C18 C13 2.2(14) . . . . ?
Cl6 C17 C18 C13 -179.0(6) . . . . ?
C14 C13 C18 C17 -1.5(12) . . . . ?
B1 C13 C18 C17 176.2(8) . . . . ?
C24 C19 C20 C21 1.3(10) . . . . ?
B1 C19 C20 C21 177.5(7) . . . . ?
C19 C20 C21 C22 -1.1(12) . . . . ?
C19 C20 C21 Cl7 -179.9(6) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?
Cl7 C21 C22 C23 178.0(7) . . . . ?
C21 C22 C23 C24 2.4(13) . . . . ?
C21 C22 C23 Cl8 -179.2(6) . . . . ?
C20 C19 C24 C23 0.3(11) . . . . ?
B1 C19 C24 C23 -175.8(7) . . . . ?
C22 C23 C24 C19 -2.2(13) . . . . ?
Cl8 C23 C24 C19 179.4(6) . . . . ?
C12 C7 B1 C19 -158.5(8) . . . . ?
C8 C7 B1 C19 27.8(10) . . . . ?
C12 C7 B1 C1 78.5(9) . . . . ?
C8 C7 B1 C1 -95.2(9) . . . . ?
C12 C7 B1 C13 -41.4(11) . . . . ?
C8 C7 B1 C13 144.8(8) . . . . ?
C24 C19 B1 C7 -139.9(7) . . . . ?
C20 C19 B1 C7 44.3(9) . . . . ?
C24 C19 B1 C1 -22.7(10) . . . . ?
C20 C19 B1 C1 161.5(7) . . . . ?
C24 C19 B1 C13 95.8(8) . . . . ?
C20 C19 B1 C13 -80.1(8) . . . . ?
C6 C1 B1 C7 -92.7(8) . . . . ?
C2 C1 B1 C7 75.9(8) . . . . ?
C6 C1 B1 C19 145.6(7) . . . . ?
C2 C1 B1 C19 -45.7(9) . . . . ?
C6 C1 B1 C13 31.1(9) . . . . ?
C2 C1 B1 C13 -160.3(6) . . . . ?
C14 C13 B1 C7 -18.4(12) . . . . ?
C18 C13 B1 C7 164.3(7) . . . . ?
C14 C13 B1 C19 103.5(9) . . . . ?
C18 C13 B1 C19 -73.9(9) . . . . ?
C14 C13 B1 C1 -135.1(8) . . . . ?
C18 C13 B1 C1 47.5(9) . . . . ?
N2 C27 C28 N1 35(3) . . . . ?
N1 C29 C30 N3 82(2) . . . . ?
N1 C33 C34 N4 63(2) . . . . ?
O1 C37 C38 C39 5(3) . . . . ?
C37 C38 C39 C40 -19(3) . . . . ?
C38 C39 C40 O1 28(3) . . . . ?
O2 C41 C42 C43 39(3) . . . . ?
C41 C42 C43 C44 -35(3) . . . . ?
C42 C43 C44 O2 20(3) . . . . ?
O3 C45 C46 C47 5(4) . . . . ?
C45 C46 C47 C48 17(4) . . . . ?
C46 C47 C48 O3 -34(3) . . . . ?
C27 C28 N1 C33 -151(2) . . . . ?
C27 C28 N1 C29 89(3) . . . . ?
C27 C28 N1 K1 -31(2) . . . . ?
C34 C33 N1 C28 71(2) . . . . ?
C34 C33 N1 C29 -167.8(18) . . . . ?
C34 C33 N1 K1 -52.7(17) . . . . ?
C30 C29 N1 C28 -178.9(17) . . . . ?
C30 C29 N1 C33 59(2) . . . . ?
C30 C29 N1 K1 -55.0(18) . . . . ?
C28 C27 N2 C25 -147.8(19) . . . . ?
C28 C27 N2 C26 97(2) . . . . ?
C28 C27 N2 K1 -19(2) . . . . ?
C29 C30 N3 C32 168(2) . . . . ?
C29 C30 N3 C31 56(3) . . . . ?
C29 C30 N3 K1 -64(2) . . . . ?
K1 C36 N4 C34 -121.6(15) . . . . ?
K1 C36 N4 C35 126.4(15) . . . . ?
C33 C34 N4 C36 83(2) . . . . ?
C33 C34 N4 C35 -164(2) . . . . ?
C33 C34 N4 K1 -34(2) . . . . ?
C39 C40 O1 C37 -25(3) . . . . ?
C39 C40 O1 K1 130.2(19) . . . . ?
C38 C37 O1 C40 13(3) . . . . ?
C38 C37 O1 K1 -143(2) . . . . ?
C42 C41 O2 C44 -27(3) . . . . ?
C42 C41 O2 K1 160.0(15) . . . . ?
C43 C44 O2 C41 4(3) . . . . ?
C43 C44 O2 K1 176.3(18) . . . . ?
C46 C45 O3 C48 -27(4) . . . . ?
C46 C45 O3 K1 146(3) . . . . ?
C47 C48 O3 C45 37(3) . . . . ?
C47 C48 O3 K1 -135(3) . . . . ?
N2' C27' C28' N1' 80(3) . . . . ?
N1' C29' C30' N3' -14(4) . . . . ?
N1' C33' C34' N4' 58(3) . . . . ?
O1' C37' C38' C39' 21(3) . . . . ?
C37' C38' C39' C40' -39(3) . . . . ?
C38' C39' C40' O1' 37(3) . . . . ?
O2' C41' C42' C43' 1(4) . . . . ?
C41' C42' C43' C44' -26(4) . . . . ?
C42' C43' C44' O2' 38(3) . . . . ?
O3' C45' C46' C47' -16(4) . . . . ?
C45' C46' C47' C48' -1(5) . . . . ?
C46' C47' C48' O3' 18(4) . . . . ?
C34' C33' N1' C28' 82(3) . . . . ?
C34' C33' N1' C29' -161(2) . . . . ?
C34' C33' N1' K1' -35(2) . . . . ?
C27' C28' N1' C33' -169(2) . . . . ?
C27' C28' N1' C29' 73(3) . . . . ?
C27' C28' N1' K1' -50(3) . . . . ?
C30' C29' N1' C33' 133(3) . . . . ?
C30' C29' N1' C28' -109(3) . . . . ?
C30' C29' N1' K1' 9(3) . . . . ?
C28' C27' N2' C25' -178.4(15) . . . . ?
C28' C27' N2' C26' 71(2) . . . . ?
C28' C27' N2' K1' -60.5(17) . . . . ?
C29' C30' N3' C31' 131(3) . . . . ?
C29' C30' N3' C32' -120(3) . . . . ?
C29' C30' N3' K1' 12(3) . . . . ?
C33' C34' N4' C36' 57(3) . . . . ?
C33' C34' N4' C35' -179(3) . . . . ?
C33' C34' N4' K1' -46(3) . . . . ?
C38' C37' O1' C40' 6(3) . . . . ?
C38' C37' O1' K1' 168(2) . . . . ?
C39' C40' O1' C37' -28(3) . . . . ?
C39' C40' O1' K1' 164.3(17) . . . . ?
C42' C41' O2' C44' 27(4) . . . . ?
C42' C41' O2' K1' 180.0(19) . . . . ?
C43' C44' O2' C41' -42(3) . . . . ?
C43' C44' O2' K1' 161.3(17) . . . . ?
C47' C48' O3' C45' -32(4) . . . . ?
C47' C48' O3' K1' 141(3) . . . . ?
C46' C45' O3' C48' 32(4) . . . . ?
C46' C45' O3' K1' -143(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C28^a H28B^a Cl8 0.99 2.94 3.61(2) 125.3 3_766 yes
C33^a H33A^a Cl8 0.99 2.89 3.57(2) 127.1 4_575 yes
C42^a H42A^a Cl3 0.99 2.83 3.65(3) 140.7 3_666 yes
C46^a H46A^a Cl5 0.99 2.83 3.80(4) 167.4 1_565 yes
C47^a H47B^a Cl4 0.99 2.59 3.49(2) 151.6 1_565 yes
C35'^b H35F^b Cl3 0.98 2.98 3.46(3) 111.0 4_575 yes
C35'^b H35D^b O2'^b 0.98 2.60 3.16(3) 116.8 . yes
C37'^b H37D^b Cl1 0.99 2.96 3.90(3) 158.2 . yes
C39'^b H39C^b Cl4 0.99 2.72 3.65(3) 155.8 . yes
C41'^b H41C^b Cl7 0.99 2.77 3.71(4) 157.8 4_565 yes
C42'^b H42D^b Cl5 0.99 2.96 3.84(4) 147.9 4_565 yes
C28^a H28B^a Cl8 0.99 2.94 3.61(2) 125.3 3_766 yes
C33^a H33A^a Cl8 0.99 2.89 3.57(2) 127.1 4_575 yes
C42^a H42A^a Cl3 0.99 2.83 3.65(3) 140.7 3_666 yes
C46^a H46A^a Cl5 0.99 2.83 3.80(4) 167.4 1_565 yes
C47^a H47B^a Cl4 0.99 2.59 3.49(2) 151.6 1_565 yes
C35'^b H35F^b Cl3 0.98 2.98 3.46(3) 111.0 4_575 yes
C35'^b H35D^b O2'^b 0.98 2.60 3.16(3) 116.8 . yes
C37'^b H37D^b Cl1 0.99 2.96 3.90(3) 158.2 . yes
C39'^b H39C^b Cl4 0.99 2.72 3.65(3) 155.8 . yes
C41'^b H41C^b Cl7 0.99 2.77 3.71(4) 157.8 4_565 yes
C42'^b H42D^b Cl5 0.99 2.96 3.84(4) 147.9 4_565 yes

_refine_diff_density_max         1.379
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.115

