# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_hdsb1021
_database_code_depnum_ccdc_archive 'CCDC 1027498'
_audit_update_record             
;
2014-10-03 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_audit_creation_date             2014-10-03
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '1.5(C6 H6), C58 H82 N4 O4 Zn2, C3.5 H4'
_chemical_formula_sum            'C70.50 H95 N4 O4 Zn2'
_chemical_formula_weight         1193.24
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   29.0531(7)
_cell_length_b                   21.5787(10)
_cell_length_c                   20.9114(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13109.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7840
_cell_measurement_theta_min      3.5100
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_preparation       'toluene solvent'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36924
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.8969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   19.60   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262   77.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   43.00   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -57.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00   47.00   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -19.0000   90.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0039167000
_diffrn_orient_matrix_UB_12      0.0316903000
_diffrn_orient_matrix_UB_13      0.0072571000
_diffrn_orient_matrix_UB_21      -0.0240559000
_diffrn_orient_matrix_UB_22      0.0047903000
_diffrn_orient_matrix_UB_23      0.0030285000
_diffrn_orient_matrix_UB_31      0.0013511000
_diffrn_orient_matrix_UB_32      -0.0074143000
_diffrn_orient_matrix_UB_33      0.0329722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7521
_reflns_number_total             11495
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0819P)²+28.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C67 C 0.2441(2) 0.8051(5) 0.4871(6) 0.4900(5) Uani 1 1 d GU . .
H H 0.2226 0.7737 0.4935 0.588 Uiso 1 1 calc R . .
C68 C 0.2569(4) 0.8216(6) 0.4254(6) 0.4893(4) Uani 1 1 d GU . .
HA H 0.2440 0.8013 0.3905 0.587 Uiso 1 1 calc R . .
C69 C 0.2889(4) 0.8685(6) 0.4158(7) 0.4892(5) Uani 1 1 d GU . .
HB H 0.2975 0.8796 0.3745 0.587 Uiso 1 1 calc R . .
C70 C 0.3082(3) 0.8989(5) 0.4680(9) 0.4895(5) Uani 1 1 d GU . .
HC H 0.3296 0.9303 0.4616 0.587 Uiso 1 1 calc R . .
C71 C 0.2953(4) 0.8824(5) 0.5297(8) 0.4897(5) Uani 1 1 d GU . .
HD H 0.3082 0.9027 0.5646 0.588 Uiso 1 1 calc R . .
C72 C 0.2633(4) 0.8355(6) 0.5393(6) 0.4901(5) Uani 1 1 d GU . .
HE H 0.2547 0.8244 0.5806 0.588 Uiso 1 1 calc R . .
Zn2 Zn 0.510628(13) 0.696708(19) 0.730203(18) 0.02752(10) Uani 1 1 d . . .
Zn1 Zn 0.440868(13) 0.791229(19) 0.763587(18) 0.02873(10) Uani 1 1 d . . .
N1 N 0.39315(10) 0.84087(14) 0.81378(13) 0.0342(8) Uani 1 1 d . . .
N2 N 0.42904(9) 0.72926(13) 0.85188(12) 0.0292(7) Uani 1 1 d . . .
N3 N 0.48435(9) 0.65692(14) 0.83377(12) 0.0271(7) Uani 1 1 d . . .
N4 N 0.52692(9) 0.60527(14) 0.72661(12) 0.0291(7) Uani 1 1 d . . .
O1 O 0.43720(8) 0.85419(11) 0.69485(10) 0.0345(6) Uani 1 1 d . . .
O2 O 0.55559(7) 0.71468(11) 0.66210(11) 0.0316(6) Uani 1 1 d . . .
O3 O 0.44196(7) 0.71070(10) 0.71184(10) 0.0255(6) Uani 1 1 d . . .
O4 O 0.50800(8) 0.77802(12) 0.77290(11) 0.0322(6) Uani 1 1 d . . .
C1 C 0.41410(11) 0.90516(17) 0.68968(15) 0.0295(9) Uani 1 1 d . . .
C2 C 0.41721(12) 0.94341(17) 0.63336(15) 0.0310(9) Uani 1 1 d . . .
C3 C 0.39308(12) 0.99757(18) 0.63075(16) 0.0335(9) Uani 1 1 d . . .
H3 H 0.3960 1.0214 0.5939 0.040 Uiso 1 1 calc R . .
C4 C 0.36380(11) 1.02054(17) 0.67964(17) 0.0329(9) Uani 1 1 d . . .
C5 C 0.35903(11) 0.98277(17) 0.73231(15) 0.0300(9) Uani 1 1 d . . .
H5 H 0.3389 0.9945 0.7647 0.036 Uiso 1 1 calc R . .
C6 C 0.38363(11) 0.92728(17) 0.73846(15) 0.0298(9) Uani 1 1 d . . .
C7 C 0.37507(12) 0.89228(17) 0.79677(16) 0.0314(9) Uani 1 1 d . . .
H7 H 0.3539 0.9094 0.8251 0.038 Uiso 1 1 calc R . .
C8 C 0.37880(14) 0.81561(18) 0.87631(16) 0.0392(10) Uani 1 1 d . . .
H8A H 0.3473 0.8276 0.8854 0.047 Uiso 1 1 calc R . .
H8B H 0.3984 0.8319 0.9099 0.047 Uiso 1 1 calc R . .
C9 C 0.38259(12) 0.74581(18) 0.87389(16) 0.0349(9) Uani 1 1 d . . .
H9A H 0.3771 0.7285 0.9160 0.042 Uiso 1 1 calc R . .
H9B H 0.3597 0.7291 0.8448 0.042 Uiso 1 1 calc R . .
C10 C 0.46544(12) 0.74288(18) 0.90033(15) 0.0350(9) Uani 1 1 d . . .
H10A H 0.4532 0.7397 0.9434 0.042 Uiso 1 1 calc R . .
H10B H 0.4780 0.7841 0.8942 0.042 Uiso 1 1 calc R . .
C11 C 0.50208(12) 0.69348(18) 0.88839(17) 0.0356(10) Uani 1 1 d . . .
H11A H 0.5314 0.7124 0.8779 0.043 Uiso 1 1 calc R . .
H11B H 0.5060 0.6675 0.9258 0.043 Uiso 1 1 calc R . .
C12 C 0.50037(11) 0.59264(17) 0.83546(16) 0.0318(9) Uani 1 1 d . . .
H12A H 0.4799 0.5686 0.8625 0.038 Uiso 1 1 calc R . .
H12B H 0.5308 0.5914 0.8544 0.038 Uiso 1 1 calc R . .
C13 C 0.50224(11) 0.56333(17) 0.76988(15) 0.0308(9) Uani 1 1 d . . .
H13A H 0.5180 0.5238 0.7721 0.037 Uiso 1 1 calc R . .
H13B H 0.4713 0.5562 0.7541 0.037 Uiso 1 1 calc R . .
C14 C 0.55896(11) 0.58245(18) 0.69148(15) 0.0303(9) Uani 1 1 d . . .
H14 H 0.5640 0.5401 0.6956 0.036 Uiso 1 1 calc R . .
C15 C 0.58809(11) 0.61420(17) 0.64652(15) 0.0293(9) Uani 1 1 d . . .
C16 C 0.58495(11) 0.67835(17) 0.63312(15) 0.0274(8) Uani 1 1 d . . .
C17 C 0.61583(11) 0.70293(17) 0.58591(15) 0.0269(8) Uani 1 1 d . . .
C18 C 0.64904(11) 0.66425(17) 0.56023(15) 0.0306(9) Uani 1 1 d . . .
H18 H 0.6696 0.6811 0.5309 0.037 Uiso 1 1 calc R . .
C19 C 0.65383(11) 0.60124(17) 0.57552(15) 0.0296(9) Uani 1 1 d . . .
C20 C 0.62220(11) 0.57712(17) 0.61704(15) 0.0288(9) Uani 1 1 d . . .
H20 H 0.6231 0.5350 0.6262 0.035 Uiso 1 1 calc R . .
C21 C 0.43363(11) 0.66292(16) 0.84008(15) 0.0262(8) Uani 1 1 d . . .
H21 H 0.4238 0.6405 0.8785 0.031 Uiso 1 1 calc R . .
C22 C 0.40806(10) 0.63676(16) 0.78305(14) 0.0252(8) Uani 1 1 d . . .
C23 C 0.41588(11) 0.66044(16) 0.72100(15) 0.0255(8) Uani 1 1 d . . .
C24 C 0.39665(11) 0.62711(17) 0.66881(15) 0.0280(8) Uani 1 1 d . . .
C25 C 0.37172(11) 0.57338(16) 0.68149(15) 0.0275(8) Uani 1 1 d . . .
H25 H 0.3598 0.5515 0.6469 0.033 Uiso 1 1 calc R . .
C26 C 0.36350(11) 0.55049(17) 0.74247(16) 0.0297(9) Uani 1 1 d . . .
C27 C 0.38245(11) 0.58382(16) 0.79284(16) 0.0275(8) Uani 1 1 d . . .
H27 H 0.3777 0.5700 0.8344 0.033 Uiso 1 1 calc R . .
C28 C 0.44783(14) 0.92255(18) 0.57706(17) 0.0395(10) Uani 1 1 d . . .
C29 C 0.43372(17) 0.8574(2) 0.55402(18) 0.0568(13) Uani 1 1 d . . .
H29A H 0.4367 0.8285 0.5886 0.085 Uiso 1 1 calc R . .
H29B H 0.4533 0.8450 0.5194 0.085 Uiso 1 1 calc R . .
H29C H 0.4023 0.8583 0.5397 0.085 Uiso 1 1 calc R . .
C30 C 0.49842(13) 0.9205(2) 0.59893(19) 0.0461(11) Uani 1 1 d . . .
H30A H 0.5074 0.9607 0.6144 0.069 Uiso 1 1 calc R . .
H30B H 0.5176 0.9091 0.5635 0.069 Uiso 1 1 calc R . .
H30C H 0.5018 0.8906 0.6325 0.069 Uiso 1 1 calc R . .
C31 C 0.44368(16) 0.9667(2) 0.51994(18) 0.0516(12) Uani 1 1 d . . .
H31A H 0.4122 0.9683 0.5061 0.077 Uiso 1 1 calc R . .
H31B H 0.4627 0.9520 0.4856 0.077 Uiso 1 1 calc R . .
H31C H 0.4536 1.0074 0.5324 0.077 Uiso 1 1 calc R . .
C32 C 0.33768(12) 1.08156(19) 0.66995(16) 0.0360(10) Uani 1 1 d . . .
C33 C 0.37126(13) 1.13462(19) 0.6576(2) 0.0471(11) Uani 1 1 d . . .
H33A H 0.3882 1.1266 0.6191 0.071 Uiso 1 1 calc R . .
H33B H 0.3922 1.1380 0.6929 0.071 Uiso 1 1 calc R . .
H33C H 0.3545 1.1727 0.6531 0.071 Uiso 1 1 calc R . .
C34 C 0.30531(14) 1.0758(2) 0.61265(19) 0.0509(12) Uani 1 1 d . . .
H34A H 0.3230 1.0674 0.5748 0.076 Uiso 1 1 calc R . .
H34B H 0.2886 1.1138 0.6073 0.076 Uiso 1 1 calc R . .
H34C H 0.2841 1.0424 0.6199 0.076 Uiso 1 1 calc R . .
C35 C 0.30852(14) 1.0982(2) 0.72894(19) 0.0488(12) Uani 1 1 d . . .
H35A H 0.2909 1.1348 0.7202 0.073 Uiso 1 1 calc R . .
H35B H 0.3284 1.1056 0.7648 0.073 Uiso 1 1 calc R . .
H35C H 0.2881 1.0645 0.7386 0.073 Uiso 1 1 calc R . .
C36 C 0.61091(12) 0.77005(17) 0.56267(16) 0.0331(9) Uani 1 1 d . . .
C37 C 0.56286(14) 0.77916(19) 0.53411(19) 0.0457(11) Uani 1 1 d . . .
H37A H 0.5401 0.7747 0.5671 0.069 Uiso 1 1 calc R . .
H37B H 0.5576 0.7486 0.5015 0.069 Uiso 1 1 calc R . .
H37C H 0.5607 0.8198 0.5158 0.069 Uiso 1 1 calc R . .
C38 C 0.61797(13) 0.81588(19) 0.61738(18) 0.0413(10) Uani 1 1 d . . .
H38A H 0.5946 0.8097 0.6491 0.062 Uiso 1 1 calc R . .
H38B H 0.6161 0.8574 0.6012 0.062 Uiso 1 1 calc R . .
H38C H 0.6477 0.8093 0.6362 0.062 Uiso 1 1 calc R . .
C39 C 0.64649(16) 0.7864(2) 0.5104(2) 0.0547(13) Uani 1 1 d . . .
H39A H 0.6424 0.8288 0.4975 0.082 Uiso 1 1 calc R . .
H39B H 0.6422 0.7597 0.4742 0.082 Uiso 1 1 calc R . .
H39C H 0.6770 0.7809 0.5271 0.082 Uiso 1 1 calc R . .
C40 C 0.69232(12) 0.56271(18) 0.54409(17) 0.0365(10) Uani 1 1 d . . .
C41 C 0.69439(14) 0.49722(19) 0.57079(19) 0.0490(12) Uani 1 1 d . . .
H41A H 0.6662 0.4760 0.5613 0.073 Uiso 1 1 calc R . .
H41B H 0.6986 0.4989 0.6163 0.073 Uiso 1 1 calc R . .
H41C H 0.7197 0.4754 0.5517 0.073 Uiso 1 1 calc R . .
C42 C 0.68456(14) 0.5592(2) 0.47237(18) 0.0472(11) Uani 1 1 d . . .
H42A H 0.6569 0.5363 0.4639 0.071 Uiso 1 1 calc R . .
H42B H 0.7102 0.5386 0.4526 0.071 Uiso 1 1 calc R . .
H42C H 0.6817 0.6003 0.4553 0.071 Uiso 1 1 calc R . .
C43 C 0.73894(13) 0.5947(2) 0.5575(2) 0.0513(12) Uani 1 1 d . . .
H43A H 0.7635 0.5699 0.5404 0.077 Uiso 1 1 calc R . .
H43B H 0.7430 0.5992 0.6029 0.077 Uiso 1 1 calc R . .
H43C H 0.7393 0.6348 0.5378 0.077 Uiso 1 1 calc R . .
C44 C 0.40368(13) 0.64963(19) 0.59940(16) 0.0400(10) Uani 1 1 d . . .
C45 C 0.45484(14) 0.6556(2) 0.58262(18) 0.0501(12) Uani 1 1 d . . .
H45A H 0.4678 0.6901 0.6053 0.075 Uiso 1 1 calc R . .
H45B H 0.4581 0.6622 0.5374 0.075 Uiso 1 1 calc R . .
H45C H 0.4706 0.6183 0.5946 0.075 Uiso 1 1 calc R . .
C46 C 0.37927(15) 0.7114(2) 0.5903(2) 0.0535(12) Uani 1 1 d . . .
H46A H 0.3470 0.7064 0.5987 0.080 Uiso 1 1 calc R . .
H46B H 0.3835 0.7254 0.5471 0.080 Uiso 1 1 calc R . .
H46C H 0.3919 0.7414 0.6193 0.080 Uiso 1 1 calc R . .
C47 C 0.38233(17) 0.6030(2) 0.55110(18) 0.0637(14) Uani 1 1 d . . .
H47A H 0.3970 0.5634 0.5558 0.095 Uiso 1 1 calc R . .
H47B H 0.3868 0.6180 0.5083 0.095 Uiso 1 1 calc R . .
H47C H 0.3500 0.5989 0.5594 0.095 Uiso 1 1 calc R . .
C48 C 0.33929(12) 0.48907(18) 0.75414(16) 0.0360(10) Uani 1 1 d . . .
C49 C 0.31782(19) 0.4616(3) 0.6957(2) 0.0807(17) Uani 1 1 d . . .
H49A H 0.3030 0.4232 0.7066 0.121 Uiso 1 1 calc R . .
H49B H 0.3412 0.4539 0.6642 0.121 Uiso 1 1 calc R . .
H49C H 0.2955 0.4899 0.6786 0.121 Uiso 1 1 calc R . .
C50 C 0.3035(2) 0.4944(3) 0.8047(3) 0.146(2) Uani 1 1 d . . .
H50A H 0.3178 0.5051 0.8446 0.220 Uiso 1 1 calc R . .
H50B H 0.2878 0.4555 0.8091 0.220 Uiso 1 1 calc R . .
H50C H 0.2818 0.5260 0.7931 0.220 Uiso 1 1 calc R . .
C51 C 0.3748(2) 0.4423(3) 0.7780(4) 0.124(3) Uani 1 1 d . . .
H51A H 0.3862 0.4552 0.8190 0.185 Uiso 1 1 calc R . .
H51B H 0.3998 0.4400 0.7482 0.185 Uiso 1 1 calc R . .
H51C H 0.3606 0.4023 0.7819 0.185 Uiso 1 1 calc R . .
C52 C 0.54050(12) 0.82580(18) 0.77109(16) 0.0335(9) Uani 1 1 d . . .
H52A H 0.5352 0.8514 0.7337 0.040 Uiso 1 1 calc R . .
H52B H 0.5711 0.8083 0.7677 0.040 Uiso 1 1 calc R . .
C53 C 0.53739(12) 0.86538(18) 0.83088(17) 0.0362(10) Uani 1 1 d . . .
C54 C 0.56461(13) 0.8523(2) 0.88425(19) 0.0448(11) Uani 1 1 d . . .
H54 H 0.5867 0.8212 0.8820 0.054 Uiso 1 1 calc R . .
C55 C 0.55889(15) 0.8854(2) 0.94097(19) 0.0514(12) Uani 1 1 d . . .
H55 H 0.5774 0.8769 0.9761 0.062 Uiso 1 1 calc R . .
C56 C 0.52614(18) 0.9302(2) 0.9447(2) 0.0662(15) Uani 1 1 d . . .
H56 H 0.5223 0.9520 0.9827 0.079 Uiso 1 1 calc R . .
C57 C 0.49841(18) 0.9440(2) 0.8930(2) 0.0657(15) Uani 1 1 d . . .
H57 H 0.4759 0.9745 0.8961 0.079 Uiso 1 1 calc R . .
C58 C 0.50470(15) 0.91150(19) 0.83656(19) 0.0472(11) Uani 1 1 d . . .
H58 H 0.4864 0.9210 0.8015 0.057 Uiso 1 1 calc R . .
C59 C 0.7500 0.7500 0.6764(4) 0.096(3) Uani 1 2 d S . .
HF H 0.7207 0.7356 0.6611 0.144 Uiso 0.50 1 calc PR . .
HG H 0.7739 0.7231 0.6611 0.144 Uiso 0.50 1 calc PR . .
HH H 0.7554 0.7913 0.6611 0.144 Uiso 0.50 1 calc PR . .
C60 C 0.7500 0.7500 0.7488(3) 0.0590(19) Uani 1 2 d S . .
C61 C 0.71398(17) 0.7766(2) 0.7818(3) 0.0643(15) Uani 1 1 d . . .
HI H 0.6895 0.7945 0.7599 0.077 Uiso 1 1 calc R . .
C62 C 0.7146(2) 0.7763(3) 0.8476(3) 0.0833(18) Uani 1 1 d . . .
HJ H 0.6904 0.7944 0.8699 0.100 Uiso 1 1 calc R . .
C63 C 0.7500 0.7500 0.8810(4) 0.087(3) Uani 1 2 d S . .
HK H 0.7500 0.7500 0.9255 0.105 Uiso 1 2 calc SR . .
C64 C 0.2582(2) 0.8184(5) 0.7248(5) 0.211(5) Uani 1 1 d D . .
HL H 0.2635 0.8609 0.7241 0.253 Uiso 1 1 calc R . .
C65 C 0.2942(2) 0.7707(5) 0.7250(4) 0.143(4) Uani 1 1 d . . .
HM H 0.3247 0.7837 0.7245 0.172 Uiso 1 1 calc R . .
C66 C 0.2858(2) 0.7095(4) 0.7259(4) 0.144(3) Uani 1 1 d D . .
HN H 0.3112 0.6832 0.7273 0.172 Uiso 1 1 calc R . .


_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
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
Zn2 N3 2.452(3) . ?
Zn2 N4 2.030(3) . ?
Zn2 O2 1.971(2) . ?
Zn2 O3 2.054(2) . ?
Zn2 O4 1.970(2) . ?
Zn1 N1 2.042(3) . ?
Zn1 N2 2.305(3) . ?
Zn1 O1 1.981(2) . ?
Zn1 O3 2.047(2) . ?
Zn1 O4 1.981(2) . ?
N1 C7 1.278(5) . ?
N1 C8 1.477(4) . ?
N2 C9 1.470(4) . ?
N2 C10 1.494(4) . ?
N2 C21 1.459(4) . ?
N3 C11 1.481(4) . ?
N3 C12 1.464(5) . ?
N3 C21 1.485(4) . ?
N4 C13 1.467(4) . ?
N4 C14 1.284(4) . ?
O1 C1 1.293(4) . ?
O2 C16 1.307(4) . ?
O3 C23 1.337(4) . ?
O4 C52 1.399(4) . ?
C1 C2 1.441(5) . ?
C1 C6 1.433(5) . ?
C2 C3 1.364(5) . ?
C2 C28 1.543(5) . ?
C3 C4 1.419(5) . ?
C4 C5 1.377(5) . ?
C4 C32 1.533(5) . ?
C5 C6 1.400(5) . ?
C6 C7 1.456(5) . ?
C8 C9 1.511(5) . ?
C10 C11 1.527(5) . ?
C12 C13 1.511(5) . ?
C14 C15 1.439(5) . ?
C15 C16 1.415(5) . ?
C15 C20 1.415(5) . ?
C16 C17 1.436(5) . ?
C17 C18 1.384(5) . ?
C17 C36 1.534(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.367(5) . ?
C19 C40 1.541(5) . ?
C21 C22 1.514(4) . ?
C22 C23 1.413(4) . ?
C22 C27 1.379(5) . ?
C23 C24 1.421(5) . ?
C24 C25 1.393(5) . ?
C24 C44 1.544(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.389(5) . ?
C26 C48 1.520(5) . ?
C28 C29 1.541(6) . ?
C28 C30 1.540(5) . ?
C28 C31 1.532(5) . ?
C32 C33 1.526(5) . ?
C32 C34 1.528(5) . ?
C32 C35 1.539(5) . ?
C36 C37 1.531(5) . ?
C36 C38 1.526(5) . ?
C36 C39 1.545(5) . ?
C40 C41 1.521(6) . ?
C40 C42 1.519(5) . ?
C40 C43 1.546(5) . ?
C44 C45 1.533(5) . ?
C44 C46 1.522(6) . ?
C44 C47 1.555(6) . ?
C48 C49 1.495(6) . ?
C48 C50 1.488(6) . ?
C48 C51 1.526(7) . ?
C52 C53 1.517(5) . ?
C53 C54 1.397(5) . ?
C53 C58 1.381(6) . ?
C54 C55 1.395(6) . ?
C55 C56 1.359(7) . ?
C56 C57 1.380(6) . ?
C57 C58 1.385(6) . ?
C59 C60 1.515(10) . ?
C60 C61 1.379(6) 2_665 ?
C60 C61 1.379(6) . ?
C61 C62 1.376(8) . ?
C62 C63 1.366(7) . ?
C63 C62 1.366(7) 2_665 ?
C64 C65 1.468(12) . ?
C64 C66 1.412(9) 2_565 ?
C65 C66 1.344(12) . ?
C66 C64 1.412(9) 2_565 ?

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
C68 C67 C72 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C67 120.0 . . ?
N4 Zn2 N3 76.41(10) . . ?
N4 Zn2 O3 111.24(10) . . ?
O2 Zn2 N3 156.01(9) . . ?
O2 Zn2 N4 90.57(10) . . ?
O2 Zn2 O3 118.67(9) . . ?
O3 Zn2 N3 85.07(9) . . ?
O4 Zn2 N3 84.23(10) . . ?
O4 Zn2 N4 153.03(10) . . ?
O4 Zn2 O2 100.25(10) . . ?
O4 Zn2 O3 85.19(9) . . ?
N1 Zn1 N2 77.96(11) . . ?
N1 Zn1 O3 136.66(10) . . ?
O1 Zn1 N1 88.66(11) . . ?
O1 Zn1 N2 166.16(10) . . ?
O1 Zn1 O3 101.51(9) . . ?
O3 Zn1 N2 86.17(9) . . ?
O4 Zn1 N1 133.90(11) . . ?
O4 Zn1 N2 89.12(10) . . ?
O4 Zn1 O1 102.89(10) . . ?
O4 Zn1 O3 85.10(9) . . ?
C7 N1 Zn1 126.3(2) . . ?
C7 N1 C8 116.8(3) . . ?
C8 N1 Zn1 116.9(2) . . ?
C9 N2 Zn1 104.3(2) . . ?
C9 N2 C10 112.9(3) . . ?
C10 N2 Zn1 108.9(2) . . ?
C21 N2 Zn1 114.84(19) . . ?
C21 N2 C9 112.0(3) . . ?
C21 N2 C10 104.1(3) . . ?
C11 N3 Zn2 112.7(2) . . ?
C11 N3 C21 103.3(2) . . ?
C12 N3 Zn2 104.72(19) . . ?
C12 N3 C11 112.1(3) . . ?
C12 N3 C21 113.3(3) . . ?
C21 N3 Zn2 110.92(18) . . ?
C13 N4 Zn2 117.6(2) . . ?
C14 N4 Zn2 124.3(2) . . ?
C14 N4 C13 118.1(3) . . ?
C1 O1 Zn1 132.2(2) . . ?
C16 O2 Zn2 130.5(2) . . ?
Zn1 O3 Zn2 92.35(9) . . ?
C23 O3 Zn2 113.86(19) . . ?
C23 O3 Zn1 127.17(19) . . ?
Zn2 O4 Zn1 96.99(10) . . ?
C52 O4 Zn2 128.2(2) . . ?
C52 O4 Zn1 123.8(2) . . ?
O1 C1 C2 121.5(3) . . ?
O1 C1 C6 123.0(3) . . ?
C6 C1 C2 115.5(3) . . ?
C1 C2 C28 119.5(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C28 121.1(3) . . ?
C2 C3 C4 125.3(3) . . ?
C3 C4 C32 120.1(3) . . ?
C5 C4 C3 115.5(3) . . ?
C5 C4 C32 124.3(3) . . ?
C4 C5 C6 121.9(3) . . ?
C1 C6 C7 121.9(3) . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 C7 115.7(3) . . ?
N1 C7 C6 127.8(3) . . ?
N1 C8 C9 108.5(3) . . ?
N2 C9 C8 108.6(3) . . ?
N2 C10 C11 104.2(3) . . ?
N3 C11 C10 104.8(3) . . ?
N3 C12 C13 112.7(3) . . ?
N4 C13 C12 108.6(3) . . ?
N4 C14 C15 128.1(3) . . ?
C16 C15 C14 123.9(3) . . ?
C20 C15 C14 115.3(3) . . ?
C20 C15 C16 120.8(3) . . ?
O2 C16 C15 122.5(3) . . ?
O2 C16 C17 120.3(3) . . ?
C15 C16 C17 117.2(3) . . ?
C16 C17 C36 120.5(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C36 120.8(3) . . ?
C17 C18 C19 124.4(3) . . ?
C18 C19 C40 119.8(3) . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 C40 123.6(3) . . ?
C19 C20 C15 122.1(3) . . ?
N2 C21 N3 101.0(3) . . ?
N2 C21 C22 117.0(3) . . ?
N3 C21 C22 112.6(3) . . ?
C23 C22 C21 120.6(3) . . ?
C27 C22 C21 117.2(3) . . ?
C27 C22 C23 121.5(3) . . ?
O3 C23 C22 121.1(3) . . ?
O3 C23 C24 121.6(3) . . ?
C22 C23 C24 117.3(3) . . ?
C23 C24 C44 120.7(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C44 120.6(3) . . ?
C26 C25 C24 124.1(3) . . ?
C25 C26 C27 116.4(3) . . ?
C25 C26 C48 122.5(3) . . ?
C27 C26 C48 120.9(3) . . ?
C22 C27 C26 122.0(3) . . ?
C29 C28 C2 110.6(3) . . ?
C30 C28 C2 109.4(3) . . ?
C30 C28 C29 108.7(3) . . ?
C31 C28 C2 111.6(3) . . ?
C31 C28 C29 107.6(3) . . ?
C31 C28 C30 108.9(3) . . ?
C4 C32 C35 111.5(3) . . ?
C33 C32 C4 110.5(3) . . ?
C33 C32 C34 108.8(3) . . ?
C33 C32 C35 108.2(3) . . ?
C34 C32 C4 109.7(3) . . ?
C34 C32 C35 108.0(3) . . ?
C17 C36 C39 112.2(3) . . ?
C37 C36 C17 109.2(3) . . ?
C37 C36 C39 107.7(3) . . ?
C38 C36 C17 111.2(3) . . ?
C38 C36 C37 109.4(3) . . ?
C38 C36 C39 107.0(3) . . ?
C19 C40 C43 108.5(3) . . ?
C41 C40 C19 111.9(3) . . ?
C41 C40 C43 108.3(3) . . ?
C42 C40 C19 109.9(3) . . ?
C42 C40 C41 108.8(3) . . ?
C42 C40 C43 109.4(3) . . ?
C24 C44 C47 110.8(3) . . ?
C45 C44 C24 111.7(3) . . ?
C45 C44 C47 107.0(3) . . ?
C46 C44 C24 109.4(3) . . ?
C46 C44 C45 110.4(3) . . ?
C46 C44 C47 107.4(3) . . ?
C26 C48 C51 108.5(3) . . ?
C49 C48 C26 114.1(3) . . ?
C49 C48 C51 106.7(4) . . ?
C50 C48 C26 111.7(4) . . ?
C50 C48 C49 108.7(4) . . ?
C50 C48 C51 106.9(5) . . ?
O4 C52 C53 110.6(3) . . ?
C54 C53 C52 120.7(3) . . ?
C58 C53 C52 121.2(3) . . ?
C58 C53 C54 117.8(3) . . ?
C55 C54 C53 120.5(4) . . ?
C56 C55 C54 119.8(4) . . ?
C55 C56 C57 121.1(4) . . ?
C56 C57 C58 118.8(4) . . ?
C53 C58 C57 121.9(4) . . ?
C61 C60 C59 120.1(3) 2_665 . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 C61 119.8(7) 2_665 . ?
C62 C61 C60 119.3(5) . . ?
C63 C62 C61 121.5(6) . . ?
C62 C63 C62 118.6(8) 2_665 . ?
C66 C64 C65 110.3(9) 2_565 . ?
C66 C65 C64 124.0(7) . . ?
C65 C66 C64 125.6(8) . 2_565 ?

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64-C66_$1 = C66-C64_$1
 1.38 with sigma of 0.02
3. Rigid bond restraints
 C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 1.7A with sigma
of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Fixed Sof: HF(0.5) HG(0.5) HH(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C52(H52A,H52B)
6.c Aromatic/amide H refined with riding coordinates:
 C67(H), C68(HA), C69(HB), C70(HC), C71(HD), C72(HE), C3(H3), C5(H5), C7(H7),
 C14(H14), C18(H18), C20(H20), C25(H25), C27(H27), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C61(HI), C62(HJ), C63(HK), C64(HL), C65(HM), C66(HN)
6.d Fitted hexagon refined as free rotating group:
 C67(C68,C69,C70,C71,C72)
6.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C59(HF,
 HG,HH)
;
####################################################################### 
# 
# 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_hdsb_mg

_database_code_depnum_ccdc_archive 'CCDC 1045550'
_audit_update_record             
;
2015-01-26 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H82 Mg2 N4 O5, C7 H8'
_chemical_formula_sum            'C61 H90 Mg2 N4 O5'
_chemical_formula_weight         1007.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7376(4)
_cell_length_b                   20.2012(6)
_cell_length_c                   17.7913(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.569(2)
_cell_angle_gamma                90.00
_cell_volume                     5976.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.7840
_cell_measurement_theta_min      4.3620
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36966
_diffrn_reflns_theta_full        70.89
_diffrn_reflns_theta_max         70.89
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9320
_diffrn_measured_fraction_theta_max 0.9878
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00    2.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 17

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   70.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 20

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00  -35.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -76.00  -34.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -69.00  -42.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -150.0000 18

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   31.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   90.0000 17

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00  105.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega  -14.00   59.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00   82.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -64.0000 -102.9337 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00  126.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   85.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00  114.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00  100.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00   87.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   52.00   77.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   30.0000 17

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00   72.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 18

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00   93.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   68.00   93.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 17

#__ type_ start__ end____ width___ exp.time_
 19 omega  121.00  151.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 20

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  108.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -180.0000 18

#__ type_ start__ end____ width___ exp.time_
 21 omega   80.00  123.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 22 omega  107.00  135.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -180.0000 19

#__ type_ start__ end____ width___ exp.time_
 23 omega   93.00  141.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -70.0000  152.2408 32

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   82.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   87.00  123.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -120.0000 24

#__ type_ start__ end____ width___ exp.time_
 26 omega   47.00   92.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 27 omega   59.00   87.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   90.0000 19

#__ type_ start__ end____ width___ exp.time_
 28 omega   42.00   84.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 29 omega   50.00   80.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  120.0000 20

#__ type_ start__ end____ width___ exp.time_
 30 omega   60.00   85.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 17

#__ type_ start__ end____ width___ exp.time_
 31 omega  134.00  161.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 18

#__ type_ start__ end____ width___ exp.time_
 32 omega  123.00  150.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 18

#__ type_ start__ end____ width___ exp.time_
 33 omega   98.00  123.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 17

#__ type_ start__ end____ width___ exp.time_
 34 omega  112.00  173.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   86.0000 -138.0000 41

#__ type_ start__ end____ width___ exp.time_
 35 omega   44.00   98.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 36 omega   94.00  119.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 17

#__ type_ start__ end____ width___ exp.time_
 37 omega  134.00  174.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega  112.00  139.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 18

#__ type_ start__ end____ width___ exp.time_
 39 omega   78.00  138.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 40 omega   47.00   87.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -60.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0091548000
_diffrn_orient_matrix_UB_12      -0.0652546000
_diffrn_orient_matrix_UB_13      0.0449461000
_diffrn_orient_matrix_UB_21      -0.0710548000
_diffrn_orient_matrix_UB_22      0.0198026000
_diffrn_orient_matrix_UB_23      0.0431447000
_diffrn_orient_matrix_UB_31      -0.0587928000
_diffrn_orient_matrix_UB_32      -0.0341127000
_diffrn_orient_matrix_UB_33      -0.0609484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9808
_reflns_number_total             11381
_reflns_odcompleteness_completeness 93.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11381
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1008P)²+3.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.76154(4) 0.20436(3) 0.81338(3) 0.01963(15) Uani 1 d . . . .
Mg2 Mg 0.79039(4) 0.09592(3) 0.70643(3) 0.01949(15) Uani 1 d . . . .
O3 O 0.73238(7) 0.10589(6) 0.79841(7) 0.0188(3) Uani 1 d . . . .
O4 O 0.80525(8) 0.19122(6) 0.71402(7) 0.0215(3) Uani 1 d . . . .
O2 O 0.71434(8) 0.07992(7) 0.61716(7) 0.0243(3) Uani 1 d . . . .
O1 O 0.65765(8) 0.24962(7) 0.78988(7) 0.0223(3) Uani 1 d . . . .
N2 N 0.88339(9) 0.16609(8) 0.87946(9) 0.0223(3) Uani 1 d . . . .
N4 N 0.85807(9) 0.01526(8) 0.66766(9) 0.0225(3) Uani 1 d . . . .
N3 N 0.90454(9) 0.07973(8) 0.80158(9) 0.0222(3) Uani 1 d . . . .
C23 C 0.73945(11) 0.06341(9) 0.85712(10) 0.0200(4) Uani 1 d . . . .
C22 C 0.81519(11) 0.05549(10) 0.89979(10) 0.0231(4) Uani 1 d . . . .
C3 C 0.47825(11) 0.33099(10) 0.83848(11) 0.0254(4) Uani 1 d . . . .
H3 H 0.4304 0.3481 0.8145 0.031 Uiso 1 calc . . R .
N1 N 0.74587(10) 0.21883(8) 0.92974(8) 0.0238(3) Uani 1 d . . . .
C17 C 0.65400(11) 0.05360(9) 0.49225(10) 0.0209(4) Uani 1 d . . . .
C24 C 0.67346(11) 0.02647(10) 0.87755(10) 0.0233(4) Uani 1 d . . . .
C2 C 0.53151(11) 0.30404(9) 0.79337(10) 0.0217(4) Uani 1 d . . . .
C18 C 0.65682(11) 0.01287(10) 0.42955(10) 0.0229(4) Uani 1 d . . . .
H18 H 0.6197 0.0208 0.3875 0.027 Uiso 1 calc . . R .
C1 C 0.60558(11) 0.27611(9) 0.82915(10) 0.0199(4) Uani 1 d . . . .
C16 C 0.71199(11) 0.04300(9) 0.55717(10) 0.0196(4) Uani 1 d . . . .
C20 C 0.76582(11) -0.05005(9) 0.48791(10) 0.0225(4) Uani 1 d . . . .
H20 H 0.8019 -0.0850 0.4877 0.027 Uiso 1 calc . . R .
C6 C 0.61795(11) 0.27827(9) 0.91005(10) 0.0216(4) Uani 1 d . . . .
C15 C 0.76835(11) -0.00954(9) 0.55277(10) 0.0205(4) Uani 1 d . . . .
C27 C 0.82566(12) 0.00959(10) 0.95902(10) 0.0264(4) Uani 1 d . . . .
H27 H 0.8763 0.0048 0.9860 0.032 Uiso 1 calc . . R .
C5 C 0.56073(12) 0.30765(10) 0.95205(10) 0.0236(4) Uani 1 d . . . .
H5 H 0.5710 0.3088 1.0045 0.028 Uiso 1 calc . . R .
C26 C 0.76291(13) -0.02869(11) 0.97846(11) 0.0286(4) Uani 1 d . . . .
C44 C 0.58796(11) 0.03542(10) 0.83664(11) 0.0247(4) Uani 1 d . . . .
C25 C 0.68761(12) -0.01858(10) 0.93715(11) 0.0270(4) Uani 1 d . . . .
H25 H 0.6444 -0.0433 0.9502 0.032 Uiso 1 calc . . R .
C19 C 0.71148(11) -0.03921(10) 0.42502(10) 0.0235(4) Uani 1 d . . . .
C7 C 0.68621(12) 0.24894(10) 0.95429(10) 0.0238(4) Uani 1 d . . . .
H7 H 0.6874 0.2521 1.0066 0.029 Uiso 1 calc . . R .
C39 C 0.53596(14) 0.11237(12) 0.41667(13) 0.0373(5) Uani 1 d . . . .
H39A H 0.5683 0.1215 0.3767 0.056 Uiso 1 calc . . GR .
H39B H 0.4973 0.1472 0.4191 0.056 Uiso 1 calc . . GR .
H39C H 0.5085 0.0710 0.4069 0.056 Uiso 1 calc . . GR .
C21 C 0.88750(11) 0.09291(10) 0.87975(10) 0.0223(4) Uani 1 d . . . .
H21 H 0.9343 0.0793 0.9145 0.027 Uiso 1 calc . . R .
C45 C 0.56107(13) 0.10727(11) 0.84327(14) 0.0343(5) Uani 1 d . . . .
H45A H 0.5631 0.1191 0.8957 0.051 Uiso 1 calc . . GR .
H45B H 0.5070 0.1121 0.8193 0.051 Uiso 1 calc . . GR .
H45C H 0.5962 0.1357 0.8189 0.051 Uiso 1 calc . . GR .
C14 C 0.83576(12) -0.02090(9) 0.60918(10) 0.0220(4) Uani 1 d . . . .
H14 H 0.8666 -0.0584 0.6028 0.026 Uiso 1 calc . . R .
C37 C 0.53581(12) 0.09304(11) 0.55423(13) 0.0323(5) Uani 1 d . . . .
H37A H 0.5120 0.0501 0.5455 0.048 Uiso 1 calc . . GR .
H37B H 0.4941 0.1258 0.5529 0.048 Uiso 1 calc . . GR .
H37C H 0.5673 0.0937 0.6029 0.048 Uiso 1 calc . . GR .
C32 C 0.51089(12) 0.30059(11) 0.70701(11) 0.0279(4) Uani 1 d . . . .
C36 C 0.59019(12) 0.10823(10) 0.49244(11) 0.0261(4) Uani 1 d . . . .
C4 C 0.49064(12) 0.33458(10) 0.91813(11) 0.0265(4) Uani 1 d . . . .
C29 C 0.45219(19) 0.36858(16) 1.04612(14) 0.0547(8) Uani 1 d . . . .
H29A H 0.4620 0.3242 1.0643 0.082 Uiso 1 calc . . GR .
H29B H 0.4097 0.3880 1.0707 0.082 Uiso 1 calc . . GR .
H29C H 0.5003 0.3944 1.0570 0.082 Uiso 1 calc . . GR .
C38 C 0.63015(14) 0.17628(11) 0.50712(13) 0.0339(5) Uani 1 d . . . .
H38A H 0.6632 0.1756 0.5549 0.051 Uiso 1 calc . . GR .
H38B H 0.5894 0.2096 0.5080 0.051 Uiso 1 calc . . GR .
H38C H 0.6628 0.1861 0.4676 0.051 Uiso 1 calc . . GR .
C40 C 0.71466(13) -0.08099(11) 0.35322(11) 0.0302(4) Uani 1 d . . . .
C33 C 0.43391(15) 0.33954(15) 0.68052(13) 0.0442(6) Uani 1 d . . . .
H33A H 0.3891 0.3199 0.7014 0.066 Uiso 1 calc . . GR .
H33B H 0.4244 0.3385 0.6263 0.066 Uiso 1 calc . . GR .
H33C H 0.4401 0.3846 0.6973 0.066 Uiso 1 calc . . GR .
C48 C 0.77379(15) -0.08338(13) 1.03885(13) 0.0381(5) Uani 1 d . . . .
C34 C 0.49741(16) 0.22820(13) 0.68344(13) 0.0424(6) Uani 1 d . . . .
H34A H 0.5463 0.2038 0.6958 0.064 Uiso 1 calc . . GR .
H34B H 0.4816 0.2259 0.6299 0.064 Uiso 1 calc . . GR .
H34C H 0.4558 0.2095 0.7098 0.064 Uiso 1 calc . . GR .
C46 C 0.58674(13) 0.01561(12) 0.75308(12) 0.0340(5) Uani 1 d . . . .
H46A H 0.6205 0.0452 0.7286 0.051 Uiso 1 calc . . GR .
H46B H 0.5327 0.0182 0.7285 0.051 Uiso 1 calc . . GR .
H46C H 0.6063 -0.0289 0.7499 0.051 Uiso 1 calc . . GR .
C47 C 0.52583(13) -0.00813(13) 0.87020(14) 0.0404(6) Uani 1 d . . . .
H47A H 0.5395 -0.0539 0.8648 0.061 Uiso 1 calc . . GR .
H47B H 0.4734 0.0001 0.8440 0.061 Uiso 1 calc . . GR .
H47C H 0.5257 0.0021 0.9229 0.061 Uiso 1 calc . . GR .
C41 C 0.64195(16) -0.06925(13) 0.29454(13) 0.0419(6) Uani 1 d . . . .
H41A H 0.5934 -0.0770 0.3172 0.063 Uiso 1 calc . . GR .
H41B H 0.6442 -0.0990 0.2528 0.063 Uiso 1 calc . . GR .
H41C H 0.6426 -0.0244 0.2768 0.063 Uiso 1 calc . . GR .
C28 C 0.42806(15) 0.36715(16) 0.96184(13) 0.0471(7) Uani 1 d . . . .
C43 C 0.79138(17) -0.0649(2) 0.31848(16) 0.0643(10) Uani 1 d . . . .
H43A H 0.7911 -0.0191 0.3043 0.096 Uiso 1 calc . . GR .
H43B H 0.7943 -0.0919 0.2745 0.096 Uiso 1 calc . . GR .
H43C H 0.8372 -0.0736 0.3548 0.096 Uiso 1 calc . . GR .
C30 C 0.4129(4) 0.4361(3) 0.9336(3) 0.162(3) Uani 1 d . . . U
H30A H 0.4570 0.4640 0.9529 0.242 Uiso 1 calc . . GR .
H30B H 0.3641 0.4524 0.9504 0.242 Uiso 1 calc . . GR .
H30C H 0.4079 0.4362 0.8793 0.242 Uiso 1 calc . . GR .
C51 C 0.8468(3) -0.0733(3) 1.0925(3) 0.161(4) Uani 1 d . . . .
H51A H 0.8933 -0.0744 1.0656 0.242 Uiso 1 calc . . GR .
H51B H 0.8507 -0.1077 1.1299 0.242 Uiso 1 calc . . GR .
H51C H 0.8438 -0.0311 1.1169 0.242 Uiso 1 calc . . GR .
C49 C 0.7042(2) -0.0867(2) 1.08497(19) 0.0736(11) Uani 1 d . . . .
H49A H 0.6976 -0.0447 1.1086 0.110 Uiso 1 calc . . GR .
H49B H 0.7143 -0.1202 1.1232 0.110 Uiso 1 calc . . GR .
H49C H 0.6560 -0.0975 1.0526 0.110 Uiso 1 calc . . GR .
C31 C 0.3506(2) 0.3277(4) 0.9495(3) 0.148(3) Uani 1 d . . . U
H31A H 0.3268 0.3331 0.8982 0.222 Uiso 1 calc . . GR .
H31B H 0.3140 0.3433 0.9833 0.222 Uiso 1 calc . . GR .
H31C H 0.3621 0.2817 0.9593 0.222 Uiso 1 calc . . GR .
C50 C 0.7779(5) -0.1487(2) 0.9997(2) 0.157(3) Uani 1 d . . . .
H50A H 0.7367 -0.1507 0.9575 0.236 Uiso 1 calc . . GR .
H50B H 0.7698 -0.1838 1.0345 0.236 Uiso 1 calc . . GR .
H50C H 0.8296 -0.1536 0.9821 0.236 Uiso 1 calc . . GR .
O5 O 0.82409(9) 0.29948(7) 0.79746(8) 0.0289(3) Uani 1 d . . . .
C52 C 0.83866(13) 0.24537(10) 0.68056(12) 0.0282(4) Uani 1 d . . . .
C11 C 0.96593(11) 0.12919(11) 0.78679(11) 0.0264(4) Uani 1 d . . . .
H11A H 0.9566 0.1454 0.7352 0.032 Uiso 1 calc . . R .
H11B H 1.0195 0.1103 0.7952 0.032 Uiso 1 calc . . R .
C53 C 0.81431(14) 0.30919(11) 0.71627(12) 0.0314(4) Uani 1 d . . . .
H53A H 0.8480 0.3454 0.7028 0.038 Uiso 1 calc . . R .
H53B H 0.7588 0.3197 0.6987 0.038 Uiso 1 calc . . R .
C10 C 0.95587(11) 0.18472(11) 0.84329(11) 0.0267(4) Uani 1 d . . . .
H10A H 1.0027 0.1877 0.8807 0.032 Uiso 1 calc . . R .
H10B H 0.9481 0.2270 0.8176 0.032 Uiso 1 calc . . R .
C12 C 0.93079(12) 0.01132(10) 0.79334(11) 0.0259(4) Uani 1 d . . . .
H12A H 0.8931 -0.0187 0.8131 0.031 Uiso 1 calc . . R .
H12B H 0.9832 0.0048 0.8218 0.031 Uiso 1 calc . . R .
C9 C 0.88789(12) 0.19558(11) 0.95583(11) 0.0293(4) Uani 1 d . . . .
H9A H 0.9045 0.2415 0.9536 0.035 Uiso 1 calc . . R .
H9B H 0.9280 0.1722 0.9896 0.035 Uiso 1 calc . . R .
C35 C 0.57831(14) 0.32888(12) 0.66532(12) 0.0351(5) Uani 1 d . . . .
H35A H 0.5945 0.3712 0.6865 0.053 Uiso 1 calc . . GR .
H35B H 0.5593 0.3340 0.6127 0.053 Uiso 1 calc . . GR .
H35C H 0.6234 0.2992 0.6707 0.053 Uiso 1 calc . . GR .
C8 C 0.80721(12) 0.19204(11) 0.98708(10) 0.0281(4) Uani 1 d . . . .
H8A H 0.7946 0.1465 0.9984 0.034 Uiso 1 calc . . R .
H8B H 0.8089 0.2177 1.0333 0.034 Uiso 1 calc . . R .
C13 C 0.93533(12) -0.00320(11) 0.71048(11) 0.0265(4) Uani 1 d . . . .
H13A H 0.9787 0.0220 0.6925 0.032 Uiso 1 calc . . R .
H13B H 0.9459 -0.0499 0.7036 0.032 Uiso 1 calc . . R .
C54 C 0.80038(15) 0.35704(11) 0.83672(14) 0.0387(5) Uani 1 d . . . .
H54A H 0.7452 0.3674 0.8199 0.058 Uiso 1 calc . . GR .
H54B H 0.8338 0.3938 0.8264 0.058 Uiso 1 calc . . GR .
H54C H 0.8062 0.3485 0.8901 0.058 Uiso 1 calc . . GR .
C42 C 0.7147(2) -0.15484(13) 0.37331(16) 0.0544(8) Uani 1 d . . . .
H42A H 0.7630 -0.1654 0.4055 0.082 Uiso 1 calc . . GR .
H42B H 0.7123 -0.1807 0.3278 0.082 Uiso 1 calc . . GR .
H42C H 0.6688 -0.1646 0.3991 0.082 Uiso 1 calc . . GR .
C60 C 0.5873(3) 0.2057(2) 1.1548(3) 0.0829(12) Uani 1 d . . . .
H60 H 0.5483 0.2383 1.1568 0.100 Uiso 1 calc . . R .
C58 C 0.6440(3) 0.1154(2) 1.0880(3) 0.0925(14) Uani 1 d . . . .
H58 H 0.6460 0.0874 1.0467 0.111 Uiso 1 calc . . R .
C59 C 0.5833(4) 0.1615(3) 1.0902(3) 0.118(2) Uani 1 d . . . .
H59 H 0.5412 0.1642 1.0514 0.142 Uiso 1 calc . . R .
C57 C 0.7004(4) 0.1129(3) 1.1490(4) 0.1123(18) Uani 1 d . . . .
H57 H 0.7410 0.0816 1.1484 0.135 Uiso 1 calc . . R .
C55 C 0.6474(2) 0.1998(2) 1.2124(2) 0.0727(10) Uani 1 d . . . .
C56 C 0.7025(3) 0.1521(2) 1.2107(4) 0.0985(15) Uani 1 d . . . .
H56 H 0.7419 0.1460 1.2514 0.118 Uiso 1 calc . . R .
C61 C 0.6507(4) 0.2449(3) 1.2786(3) 0.132(2) Uani 1 d . . . .
H61A H 0.6386 0.2892 1.2615 0.198 Uiso 1 calc . . GR .
H61B H 0.7035 0.2436 1.3060 0.198 Uiso 1 calc . . GR .
H61C H 0.6119 0.2310 1.3112 0.198 Uiso 1 calc . . GR .
H52A H 0.8212(16) 0.2484(13) 0.6269(16) 0.035(7) Uiso 1 d . . . .
H52B H 0.8990(16) 0.2445(13) 0.6868(14) 0.032(6) Uiso 1 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 2.9770(8) . ?
Mg1 O3 2.0583(14) . ?
Mg1 O4 2.0066(13) . ?
Mg1 O1 1.9667(14) . ?
Mg1 N2 2.3645(16) . ?
Mg1 N1 2.1362(16) . ?
Mg1 O5 2.2218(16) . ?
Mg2 O3 2.0062(13) . ?
Mg2 O4 1.9439(15) . ?
Mg2 O2 1.9455(14) . ?
Mg2 N4 2.1431(17) . ?
Mg2 N3 2.4255(16) . ?
O3 C23 1.347(2) . ?
O4 C52 1.393(2) . ?
O2 C16 1.299(2) . ?
O1 C1 1.294(2) . ?
N2 C21 1.480(2) . ?
N2 C10 1.485(2) . ?
N2 C9 1.478(2) . ?
N4 C14 1.291(2) . ?
N4 C13 1.472(2) . ?
N3 C21 1.476(2) . ?
N3 C11 1.478(3) . ?
N3 C12 1.463(2) . ?
C23 C22 1.410(3) . ?
C23 C24 1.415(3) . ?
C22 C27 1.399(3) . ?
C22 C21 1.504(3) . ?
C3 C2 1.378(3) . ?
C3 C4 1.410(3) . ?
N1 C7 1.288(3) . ?
N1 C8 1.466(2) . ?
C17 C18 1.391(3) . ?
C17 C16 1.437(3) . ?
C17 C36 1.536(3) . ?
C24 C44 1.540(3) . ?
C24 C25 1.397(3) . ?
C2 C1 1.442(3) . ?
C2 C32 1.537(3) . ?
C18 C19 1.403(3) . ?
C1 C6 1.431(2) . ?
C16 C15 1.428(3) . ?
C20 C15 1.411(3) . ?
C20 C19 1.376(3) . ?
C6 C5 1.411(3) . ?
C6 C7 1.439(3) . ?
C15 C14 1.440(3) . ?
C27 C26 1.380(3) . ?
C5 C4 1.369(3) . ?
C26 C25 1.400(3) . ?
C26 C48 1.537(3) . ?
C44 C45 1.528(3) . ?
C44 C46 1.537(3) . ?
C44 C47 1.534(3) . ?
C19 C40 1.537(3) . ?
C39 C36 1.539(3) . ?
C37 C36 1.536(3) . ?
C32 C33 1.537(3) . ?
C32 C34 1.531(3) . ?
C32 C35 1.530(3) . ?
C36 C38 1.538(3) . ?
C4 C28 1.524(3) . ?
C29 C28 1.508(3) . ?
C40 C41 1.529(3) . ?
C40 C43 1.522(3) . ?
C40 C42 1.534(3) . ?
C48 C51 1.476(5) . ?
C48 C49 1.502(4) . ?
C48 C50 1.498(5) . ?
C28 C30 1.492(5) . ?
C28 C31 1.516(6) . ?
O5 C53 1.448(3) . ?
O5 C54 1.436(3) . ?
C52 C53 1.514(3) . ?
C11 C10 1.528(3) . ?
C12 C13 1.514(3) . ?
C9 C8 1.520(3) . ?
C60 C59 1.450(8) . ?
C60 C55 1.357(6) . ?
C58 C59 1.383(8) . ?
C58 C57 1.356(8) . ?
C57 C56 1.349(7) . ?
C55 C56 1.337(6) . ?
C55 C61 1.485(6) . ?

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
O3 Mg1 Mg2 42.23(4) . . ?
O3 Mg1 N2 85.79(6) . . ?
O3 Mg1 N1 101.77(6) . . ?
O3 Mg1 O5 158.06(6) . . ?
O4 Mg1 Mg2 40.31(4) . . ?
O4 Mg1 O3 82.13(5) . . ?
O4 Mg1 N2 90.81(6) . . ?
O4 Mg1 N1 165.77(7) . . ?
O4 Mg1 O5 77.14(6) . . ?
O1 Mg1 Mg2 114.22(5) . . ?
O1 Mg1 O3 103.35(6) . . ?
O1 Mg1 O4 106.07(6) . . ?
O1 Mg1 N2 161.63(6) . . ?
O1 Mg1 N1 86.50(6) . . ?
O1 Mg1 O5 89.36(6) . . ?
N2 Mg1 Mg2 83.31(4) . . ?
N1 Mg1 Mg2 140.07(5) . . ?
N1 Mg1 N2 75.96(6) . . ?
N1 Mg1 O5 96.73(6) . . ?
O5 Mg1 Mg2 116.21(4) . . ?
O5 Mg1 N2 87.36(6) . . ?
O3 Mg2 Mg1 43.60(4) . . ?
O3 Mg2 N4 131.44(6) . . ?
O3 Mg2 N3 81.97(5) . . ?
O4 Mg2 Mg1 41.90(4) . . ?
O4 Mg2 O3 85.06(6) . . ?
O4 Mg2 O2 106.73(6) . . ?
O4 Mg2 N4 135.01(7) . . ?
O4 Mg2 N3 90.05(6) . . ?
O2 Mg2 Mg1 120.34(5) . . ?
O2 Mg2 O3 110.49(6) . . ?
O2 Mg2 N4 86.07(6) . . ?
O2 Mg2 N3 159.55(6) . . ?
N4 Mg2 Mg1 153.58(5) . . ?
N4 Mg2 N3 73.68(6) . . ?
N3 Mg2 Mg1 79.96(4) . . ?
Mg2 O3 Mg1 94.17(6) . . ?
C23 O3 Mg1 121.13(11) . . ?
C23 O3 Mg2 124.13(11) . . ?
Mg2 O4 Mg1 97.79(6) . . ?
C52 O4 Mg1 118.52(12) . . ?
C52 O4 Mg2 143.37(12) . . ?
C16 O2 Mg2 136.19(12) . . ?
C1 O1 Mg1 135.35(12) . . ?
C21 N2 Mg1 111.44(11) . . ?
C21 N2 C10 102.40(15) . . ?
C10 N2 Mg1 113.73(12) . . ?
C9 N2 Mg1 106.00(11) . . ?
C9 N2 C21 113.71(16) . . ?
C9 N2 C10 109.76(15) . . ?
C14 N4 Mg2 125.09(13) . . ?
C14 N4 C13 115.45(16) . . ?
C13 N4 Mg2 119.44(12) . . ?
C21 N3 Mg2 114.31(11) . . ?
C21 N3 C11 105.01(15) . . ?
C11 N3 Mg2 107.01(11) . . ?
C12 N3 Mg2 106.21(11) . . ?
C12 N3 C21 110.96(15) . . ?
C12 N3 C11 113.45(15) . . ?
O3 C23 C22 118.93(16) . . ?
O3 C23 C24 122.24(16) . . ?
C22 C23 C24 118.83(17) . . ?
C23 C22 C21 120.91(17) . . ?
C27 C22 C23 120.52(18) . . ?
C27 C22 C21 118.47(17) . . ?
C2 C3 C4 125.10(18) . . ?
C7 N1 Mg1 125.40(13) . . ?
C7 N1 C8 116.54(16) . . ?
C8 N1 Mg1 118.05(12) . . ?
C18 C17 C16 118.33(17) . . ?
C18 C17 C36 120.94(16) . . ?
C16 C17 C36 120.73(16) . . ?
C23 C24 C44 121.83(16) . . ?
C25 C24 C23 117.98(17) . . ?
C25 C24 C44 120.19(17) . . ?
C3 C2 C1 118.57(17) . . ?
C3 C2 C32 120.92(17) . . ?
C1 C2 C32 120.44(16) . . ?
C17 C18 C19 124.88(17) . . ?
O1 C1 C2 121.45(16) . . ?
O1 C1 C6 121.79(17) . . ?
C6 C1 C2 116.75(16) . . ?
O2 C16 C17 121.94(17) . . ?
O2 C16 C15 120.91(16) . . ?
C15 C16 C17 117.15(16) . . ?
C19 C20 C15 121.85(18) . . ?
C1 C6 C7 123.52(17) . . ?
C5 C6 C1 121.09(17) . . ?
C5 C6 C7 115.34(17) . . ?
C16 C15 C14 123.37(16) . . ?
C20 C15 C16 121.17(17) . . ?
C20 C15 C14 115.17(17) . . ?
C26 C27 C22 121.80(18) . . ?
C4 C5 C6 122.20(18) . . ?
C27 C26 C25 116.88(18) . . ?
C27 C26 C48 123.05(19) . . ?
C25 C26 C48 119.97(19) . . ?
C45 C44 C24 109.93(16) . . ?
C45 C44 C46 110.51(18) . . ?
C45 C44 C47 107.21(18) . . ?
C46 C44 C24 109.59(16) . . ?
C47 C44 C24 112.54(16) . . ?
C47 C44 C46 107.01(18) . . ?
C24 C25 C26 123.92(19) . . ?
C18 C19 C40 122.98(17) . . ?
C20 C19 C18 116.57(17) . . ?
C20 C19 C40 120.40(18) . . ?
N1 C7 C6 127.37(17) . . ?
N2 C21 C22 117.68(16) . . ?
N3 C21 N2 101.01(15) . . ?
N3 C21 C22 112.35(15) . . ?
N4 C14 C15 127.07(18) . . ?
C33 C32 C2 111.58(17) . . ?
C34 C32 C2 109.05(17) . . ?
C34 C32 C33 108.2(2) . . ?
C35 C32 C2 111.95(17) . . ?
C35 C32 C33 107.39(19) . . ?
C35 C32 C34 108.52(19) . . ?
C17 C36 C39 112.19(16) . . ?
C17 C36 C37 109.10(16) . . ?
C17 C36 C38 110.70(16) . . ?
C37 C36 C39 107.42(17) . . ?
C37 C36 C38 109.81(17) . . ?
C38 C36 C39 107.55(18) . . ?
C3 C4 C28 120.30(19) . . ?
C5 C4 C3 116.26(18) . . ?
C5 C4 C28 123.43(19) . . ?
C41 C40 C19 112.45(17) . . ?
C41 C40 C42 106.8(2) . . ?
C43 C40 C19 109.35(18) . . ?
C43 C40 C41 109.4(2) . . ?
C43 C40 C42 108.9(2) . . ?
C42 C40 C19 109.83(19) . . ?
C51 C48 C26 112.1(2) . . ?
C51 C48 C49 106.8(3) . . ?
C51 C48 C50 110.2(5) . . ?
C49 C48 C26 112.1(2) . . ?
C50 C48 C26 108.5(2) . . ?
C50 C48 C49 107.1(4) . . ?
C29 C28 C4 113.2(2) . . ?
C29 C28 C31 106.3(3) . . ?
C30 C28 C4 109.4(2) . . ?
C30 C28 C29 109.4(3) . . ?
C30 C28 C31 109.4(5) . . ?
C31 C28 C4 109.0(3) . . ?
C53 O5 Mg1 104.07(11) . . ?
C54 O5 Mg1 118.55(13) . . ?
C54 O5 C53 111.69(17) . . ?
O4 C52 C53 110.42(16) . . ?
N3 C11 C10 104.35(15) . . ?
O5 C53 C52 107.35(17) . . ?
N2 C10 C11 104.83(15) . . ?
N3 C12 C13 109.26(16) . . ?
N2 C9 C8 111.32(16) . . ?
N1 C8 C9 107.99(16) . . ?
N4 C13 C12 108.42(15) . . ?
C55 C60 C59 120.5(4) . . ?
C57 C58 C59 116.6(5) . . ?
C58 C59 C60 118.1(5) . . ?
C56 C57 C58 125.5(6) . . ?
C60 C55 C61 120.1(5) . . ?
C56 C55 C60 120.0(5) . . ?
C56 C55 C61 119.9(5) . . ?
C55 C56 C57 119.2(6) . . ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C53(H53A,H53B), C10(H10A,H10B), C12(H12A,H12B), C9(H9A,H9B),
 C8(H8A,H8B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C20(H20), C27(H27), C5(H5), C25(H25), C7(H7), C14(H14),
 C60(H60), C58(H58), C59(H59), C57(H57), C56(H56)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C37(H37A,H37B,H37C), C29(H29A,H29B,
 H29C), C38(H38A,H38B,H38C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C30(H30A,H30B,H30C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C31(H31A,H31B,
 H31C), C50(H50A,H50B,H50C), C35(H35A,H35B,H35C), C54(H54A,H54B,H54C), C42(H42A,
 H42B,H42C), C61(H61A,H61B,H61C)
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sunyy1022
_database_code_depnum_ccdc_archive 'CCDC 1045608'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_audit_creation_date             2015-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C58 H82 Mg2 N4 O4, C3.5 H4, 2(C3 H3)'
_chemical_formula_sum            'C67.50 H92 Mg2 N4 O4'
_chemical_formula_weight         1072.07
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   29.2813(9)
_cell_length_b                   21.6214(8)
_cell_length_c                   20.7411(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13131.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7710
_cell_measurement_theta_min      3.4330
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -71.40   1.2000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  178.0000  120.0000 23

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00    0.00   1.2000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -57.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   17.00   1.2000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -99.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00  -56.00   1.2000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  178.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   78.40   1.2000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075   19.0000  120.0000 102
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0090729000
_diffrn_orient_matrix_UB_12      -0.0048901000
_diffrn_orient_matrix_UB_13      -0.0313042000
_diffrn_orient_matrix_UB_21      -0.0107588000
_diffrn_orient_matrix_UB_22      -0.0293629000
_diffrn_orient_matrix_UB_23      -0.0012132000
_diffrn_orient_matrix_UB_31      -0.0197179000
_diffrn_orient_matrix_UB_32      0.0137715000
_diffrn_orient_matrix_UB_33      -0.0137272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7821
_reflns_number_total             11485
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11485
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1256P)²+2.5916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2374
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C66, C67, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H72A(0.5) H72B(0.5) H72C(0.5) C66(0.5) H66(0.5) C67(0.5) H67(0.5)
 C68(0.5) H68(0.5) C69(0.5) H69(0.5) C70(0.5) H70(0.5) C71(0.5) H71(0.5)
5.a Ternary CH refined with riding coordinates:
 C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C8(H8A,H8B), C52(H52A,H52B)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C3(H3), C25(H25), C20(H20), C18(H18), C14(H14), C7(H7), C5(H5),
 C58(H58), C55(H55), C54(H54), C56(H56), C60(H60), C57(H57), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
 C70(H70), C71(H71)
5.d Fitted hexagon refined as free rotating group:
 C66(C67,C68,C69,C70,C71)
5.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C31(H31A,H31B,H31C), C41(H41A,H41B,H41C), C29(H29A,
 H29B,H29C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C30(H30A,H30B,H30C),
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C33(H33A,H33B,H33C), C49(H49A,H49B,H49C), C72(H72A,H72B,H72C), C51(H51A,
 H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg2 Mg 0.51070(3) 0.30156(5) 0.26967(4) 0.0261(3) Uani 1 d . . 1 . . .
Mg1 Mg 0.44131(3) 0.20925(5) 0.24120(5) 0.0276(3) Uani 1 d . . 1 . . .
O3 O 0.44372(6) 0.29031(9) 0.28857(9) 0.0239(5) Uani 1 d . . 1 . . .
O1 O 0.43276(8) 0.14560(11) 0.30619(9) 0.0360(5) Uani 1 d . . 1 . . .
O2 O 0.55632(6) 0.28975(10) 0.33624(9) 0.0297(5) Uani 1 d . . 1 . . .
O4 O 0.50769(7) 0.21823(10) 0.23218(9) 0.0314(5) Uani 1 d . . 1 . . .
N2 N 0.43000(8) 0.26943(12) 0.15017(11) 0.0272(6) Uani 1 d . . 1 . . .
N4 N 0.52794(8) 0.39677(12) 0.27363(11) 0.0270(6) Uani 1 d . . 1 . . .
N3 N 0.48641(8) 0.34101(12) 0.16819(10) 0.0269(6) Uani 1 d . . 1 . . .
N1 N 0.39155(9) 0.15926(13) 0.18696(11) 0.0322(6) Uani 1 d . . 1 . . .
C27 C 0.38404(9) 0.41545(15) 0.20607(13) 0.0262(7) Uani 1 d . . 1 . . .
H27 H 0.3790 0.4287 0.1630 0.031 Uiso 1 calc . . 1 R . .
C23 C 0.41731(9) 0.34110(14) 0.28009(13) 0.0237(6) Uani 1 d . . 1 . . .
C22 C 0.41040(9) 0.36311(14) 0.21702(13) 0.0241(6) Uani 1 d . . 1 . . .
C21 C 0.43595(9) 0.33588(15) 0.16119(13) 0.0259(7) Uani 1 d . . 1 . . .
H21 H 0.4267 0.3584 0.1211 0.031 Uiso 1 calc . . 1 R . .
C16 C 0.58553(9) 0.32467(15) 0.36658(13) 0.0270(7) Uani 1 d . . 1 . . .
C17 C 0.61580(10) 0.29951(15) 0.41434(13) 0.0281(7) Uani 1 d . . 1 . . .
C15 C 0.58893(9) 0.38892(15) 0.35377(13) 0.0270(7) Uani 1 d . . 1 . . .
C19 C 0.65424(9) 0.40087(15) 0.42578(13) 0.0288(7) Uani 1 d . . 1 . . .
C24 C 0.39821(9) 0.37400(15) 0.33226(13) 0.0264(7) Uani 1 d . . 1 . . .
C3 C 0.39089(10) 0.00111(16) 0.36930(14) 0.0318(7) Uani 1 d . . 1 . . .
H3 H 0.3943 -0.0239 0.4066 0.038 Uiso 1 calc . . 1 R . .
C25 C 0.37277(9) 0.42666(15) 0.31793(14) 0.0284(7) Uani 1 d . . 1 . . .
H25 H 0.3599 0.4489 0.3530 0.034 Uiso 1 calc . . 1 R . .
C26 C 0.36486(9) 0.44899(15) 0.25614(13) 0.0263(7) Uani 1 d . . 1 . . .
C2 C 0.41467(10) 0.05555(15) 0.36756(14) 0.0298(7) Uani 1 d . . 1 . . .
C4 C 0.36153(10) -0.02103(16) 0.32012(14) 0.0313(7) Uani 1 d . . 1 . . .
C20 C 0.62270(9) 0.42557(16) 0.38351(13) 0.0285(7) Uani 1 d . . 1 . . .
H20 H 0.6238 0.4686 0.3742 0.034 Uiso 1 calc . . 1 R . .
C50 C 0.3038(3) 0.5025(4) 0.1941(3) 0.187(5) Uani 1 d . . 1 . . .
H50A H 0.3180 0.4927 0.1526 0.281 Uiso 1 calc . . 1 GR . .
H50B H 0.2864 0.5411 0.1902 0.281 Uiso 1 calc . . 1 GR . .
H50C H 0.2832 0.4689 0.2067 0.281 Uiso 1 calc . . 1 GR . .
C18 C 0.64890(9) 0.33771(16) 0.44060(13) 0.0288(7) Uani 1 d . . 1 . . .
H18 H 0.6695 0.3200 0.4708 0.035 Uiso 1 calc . . 1 R . .
C14 C 0.55998(9) 0.42043(15) 0.30819(13) 0.0281(7) Uani 1 d . . 1 . . .
H14 H 0.5651 0.4635 0.3031 0.034 Uiso 1 calc . . 1 R . .
C6 C 0.38076(9) 0.07317(15) 0.26171(13) 0.0272(7) Uani 1 d . . 1 . . .
C7 C 0.37308(10) 0.10802(15) 0.20342(14) 0.0300(7) Uani 1 d . . 1 . . .
H7 H 0.3518 0.0909 0.1738 0.036 Uiso 1 calc . . 1 R . .
C40 C 0.69278(10) 0.43812(17) 0.45699(15) 0.0351(8) Uani 1 d . . 1 . . .
C1 C 0.41053(10) 0.09411(15) 0.31112(14) 0.0292(7) Uani 1 d . . 1 . . .
C13 C 0.50369(10) 0.43770(15) 0.22877(14) 0.0299(7) Uani 1 d . . 1 . . .
H13A H 0.5197 0.4779 0.2254 0.036 Uiso 1 calc . . 1 R . .
H13B H 0.4722 0.4454 0.2443 0.036 Uiso 1 calc . . 1 R . .
C36 C 0.61085(10) 0.23249(16) 0.43678(14) 0.0324(7) Uani 1 d . . 1 . . .
C12 C 0.50258(10) 0.40566(15) 0.16333(13) 0.0303(7) Uani 1 d . . 1 . . .
H12A H 0.4822 0.4289 0.1340 0.036 Uiso 1 calc . . 1 R . .
H12B H 0.5336 0.4061 0.1444 0.036 Uiso 1 calc . . 1 R . .
C44 C 0.40473(11) 0.35302(17) 0.40253(14) 0.0371(8) Uani 1 d . . 1 . . .
C9 C 0.38389(10) 0.25426(16) 0.12724(14) 0.0328(7) Uani 1 d . . 1 . . .
H9A H 0.3790 0.2723 0.0839 0.039 Uiso 1 calc . . 1 R . .
H9B H 0.3609 0.2720 0.1569 0.039 Uiso 1 calc . . 1 R . .
C5 C 0.35676(10) 0.01658(15) 0.26746(14) 0.0309(7) Uani 1 d . . 1 . . .
H5 H 0.3367 0.0043 0.2337 0.037 Uiso 1 calc . . 1 R . .
C10 C 0.46614(11) 0.25466(16) 0.10149(13) 0.0343(8) Uani 1 d . . 1 . . .
H10A H 0.4539 0.2579 0.0571 0.041 Uiso 1 calc . . 1 R . .
H10B H 0.4783 0.2124 0.1081 0.041 Uiso 1 calc . . 1 R . .
C32 C 0.33643(11) -0.08247(18) 0.32885(15) 0.0392(8) Uani 1 d . . 1 . . .
C53 C 0.53690(11) 0.13370(16) 0.16874(15) 0.0362(8) Uani 1 d . . 1 . . .
C28 C 0.44508(12) 0.07601(16) 0.42390(15) 0.0402(8) Uani 1 d . . 1 . . .
C39 C 0.64520(14) 0.21525(19) 0.48965(19) 0.0563(11) Uani 1 d . . 1 . . .
H39A H 0.6763 0.2219 0.4737 0.084 Uiso 1 calc . . 1 GR . .
H39B H 0.6413 0.1716 0.5013 0.084 Uiso 1 calc . . 1 GR . .
H39C H 0.6399 0.2412 0.5277 0.084 Uiso 1 calc . . 1 GR . .
C48 C 0.33943(11) 0.50995(17) 0.24328(15) 0.0380(8) Uani 1 d . . 1 . . .
C11 C 0.50304(10) 0.30299(16) 0.11317(14) 0.0334(7) Uani 1 d . . 1 . . .
H11A H 0.5324 0.2829 0.1240 0.040 Uiso 1 calc . . 1 R . .
H11B H 0.5074 0.3290 0.0744 0.040 Uiso 1 calc . . 1 R . .
C47 C 0.38462(16) 0.4002(2) 0.45029(16) 0.0591(12) Uani 1 d . . 1 . . .
H47A H 0.3979 0.4410 0.4420 0.089 Uiso 1 calc . . 1 GR . .
H47B H 0.3918 0.3874 0.4945 0.089 Uiso 1 calc . . 1 GR . .
H47C H 0.3514 0.4021 0.4448 0.089 Uiso 1 calc . . 1 GR . .
C8 C 0.37849(12) 0.18521(16) 0.12417(14) 0.0369(8) Uani 1 d . . 1 . . .
H8A H 0.3464 0.1744 0.1142 0.044 Uiso 1 calc . . 1 R . .
H8B H 0.3982 0.1680 0.0898 0.044 Uiso 1 calc . . 1 R . .
C37 C 0.56274(12) 0.22301(18) 0.46433(17) 0.0438(9) Uani 1 d . . 1 . . .
H37A H 0.5580 0.2512 0.5007 0.066 Uiso 1 calc . . 1 GR . .
H37B H 0.5594 0.1802 0.4791 0.066 Uiso 1 calc . . 1 GR . .
H37C H 0.5400 0.2316 0.4308 0.066 Uiso 1 calc . . 1 GR . .
C52 C 0.54130(11) 0.17132(17) 0.22995(15) 0.0385(8) Uani 1 d . . 1 . . .
H52A H 0.5378 0.1438 0.2678 0.046 Uiso 1 calc . . 1 R . .
H52B H 0.5720 0.1903 0.2319 0.046 Uiso 1 calc . . 1 R . .
C38 C 0.61862(12) 0.18751(18) 0.38064(16) 0.0426(8) Uani 1 d . . 1 . . .
H38A H 0.5963 0.1958 0.3465 0.064 Uiso 1 calc . . 1 GR . .
H38B H 0.6150 0.1449 0.3960 0.064 Uiso 1 calc . . 1 GR . .
H38C H 0.6495 0.1931 0.3635 0.064 Uiso 1 calc . . 1 GR . .
C58 C 0.50301(13) 0.08864(17) 0.16280(16) 0.0449(9) Uani 1 d . . 1 . . .
H58 H 0.4838 0.0796 0.1985 0.054 Uiso 1 calc . . 1 R . .
C31 C 0.44257(14) 0.03037(19) 0.48027(16) 0.0519(10) Uani 1 d . . 1 . . .
H31A H 0.4110 0.0275 0.4956 0.078 Uiso 1 calc . . 1 GR . .
H31B H 0.4622 0.0449 0.5154 0.078 Uiso 1 calc . . 1 GR . .
H31C H 0.4529 -0.0105 0.4659 0.078 Uiso 1 calc . . 1 GR . .
C41 C 0.69518(12) 0.50368(18) 0.43027(17) 0.0471(9) Uani 1 d . . 1 . . .
H41A H 0.6997 0.5021 0.3835 0.071 Uiso 1 calc . . 1 GR . .
H41B H 0.7208 0.5257 0.4503 0.071 Uiso 1 calc . . 1 GR . .
H41C H 0.6666 0.5254 0.4399 0.071 Uiso 1 calc . . 1 GR . .
C55 C 0.55836(14) 0.11279(19) 0.05850(17) 0.0512(10) Uani 1 d . . 1 . . .
H55 H 0.5776 0.1208 0.0226 0.061 Uiso 1 calc . . 1 R . .
C54 C 0.56457(12) 0.14545(17) 0.11547(16) 0.0415(8) Uani 1 d . . 1 . . .
H54 H 0.5878 0.1760 0.1182 0.050 Uiso 1 calc . . 1 R . .
C29 C 0.49528(12) 0.07934(18) 0.40122(17) 0.0472(9) Uani 1 d . . 1 . . .
H29A H 0.5049 0.0387 0.3853 0.071 Uiso 1 calc . . 1 GR . .
H29B H 0.5148 0.0916 0.4374 0.071 Uiso 1 calc . . 1 GR . .
H29C H 0.4980 0.1099 0.3665 0.071 Uiso 1 calc . . 1 GR . .
C46 C 0.45631(13) 0.3480(2) 0.41884(16) 0.0536(11) Uani 1 d . . 1 . . .
H46A H 0.4699 0.3139 0.3942 0.080 Uiso 1 calc . . 1 GR . .
H46B H 0.4600 0.3401 0.4651 0.080 Uiso 1 calc . . 1 GR . .
H46C H 0.4716 0.3868 0.4075 0.080 Uiso 1 calc . . 1 GR . .
C45 C 0.38143(14) 0.29091(19) 0.41247(17) 0.0513(10) Uani 1 d . . 1 . . .
H45A H 0.3484 0.2956 0.4063 0.077 Uiso 1 calc . . 1 GR . .
H45B H 0.3875 0.2761 0.4563 0.077 Uiso 1 calc . . 1 GR . .
H45C H 0.3934 0.2610 0.3812 0.077 Uiso 1 calc . . 1 GR . .
C30 C 0.43056(17) 0.13936(19) 0.44907(18) 0.0618(12) Uani 1 d . . 1 . . .
H30A H 0.4337 0.1701 0.4146 0.093 Uiso 1 calc . . 1 GR . .
H30B H 0.4500 0.1510 0.4856 0.093 Uiso 1 calc . . 1 GR . .
H30C H 0.3986 0.1376 0.4632 0.093 Uiso 1 calc . . 1 GR . .
C35 C 0.30402(13) -0.0777(2) 0.38701(18) 0.0558(11) Uani 1 d . . 1 . . .
H35A H 0.3218 -0.0692 0.4261 0.084 Uiso 1 calc . . 1 GR . .
H35B H 0.2874 -0.1167 0.3922 0.084 Uiso 1 calc . . 1 GR . .
H35C H 0.2822 -0.0440 0.3798 0.084 Uiso 1 calc . . 1 GR . .
C34 C 0.37003(12) -0.13507(18) 0.34013(19) 0.0470(9) Uani 1 d . . 1 . . .
H34A H 0.3893 -0.1403 0.3018 0.070 Uiso 1 calc . . 1 GR . .
H34B H 0.3532 -0.1734 0.3484 0.070 Uiso 1 calc . . 1 GR . .
H34C H 0.3893 -0.1254 0.3774 0.070 Uiso 1 calc . . 1 GR . .
C42 C 0.68529(11) 0.44170(19) 0.52976(16) 0.0440(9) Uani 1 d . . 1 . . .
H42A H 0.6566 0.4634 0.5387 0.066 Uiso 1 calc . . 1 GR . .
H42B H 0.7107 0.4642 0.5497 0.066 Uiso 1 calc . . 1 GR . .
H42C H 0.6838 0.3998 0.5476 0.066 Uiso 1 calc . . 1 GR . .
C56 C 0.52471(16) 0.0693(2) 0.05385(18) 0.0610(12) Uani 1 d . . 1 . . .
H56 H 0.5205 0.0474 0.0146 0.073 Uiso 1 calc . . 1 R . .
C43 C 0.73875(11) 0.4059(2) 0.44346(18) 0.0482(10) Uani 1 d . . 1 . . .
H43A H 0.7384 0.3643 0.4621 0.072 Uiso 1 calc . . 1 GR . .
H43B H 0.7636 0.4300 0.4629 0.072 Uiso 1 calc . . 1 GR . .
H43C H 0.7435 0.4031 0.3968 0.072 Uiso 1 calc . . 1 GR . .
C59 C 0.2500 0.7500 0.2483(3) 0.0574(15) Uani 1 d . . 2 S T P
C33 C 0.30755(13) -0.0989(2) 0.26907(18) 0.0536(10) Uani 1 d . . 1 . . .
H33A H 0.2865 -0.0648 0.2595 0.080 Uiso 1 calc . . 1 GR . .
H33B H 0.2900 -0.1366 0.2776 0.080 Uiso 1 calc . . 1 GR . .
H33C H 0.3277 -0.1058 0.2321 0.080 Uiso 1 calc . . 1 GR . .
C60 C 0.28539(16) 0.7232(2) 0.2816(2) 0.0661(12) Uani 1 d . . 1 . . .
H60 H 0.3099 0.7046 0.2587 0.079 Uiso 1 calc . . 1 R . .
C49 C 0.31982(19) 0.5387(3) 0.3030(2) 0.0915(19) Uani 1 d . . 1 . . .
H49A H 0.2951 0.5125 0.3195 0.137 Uiso 1 calc . . 1 GR . .
H49B H 0.3077 0.5798 0.2927 0.137 Uiso 1 calc . . 1 GR . .
H49C H 0.3438 0.5425 0.3357 0.137 Uiso 1 calc . . 1 GR . .
C57 C 0.49701(15) 0.0570(2) 0.10544(18) 0.0588(11) Uani 1 d . . 1 . . .
H57 H 0.4736 0.0267 0.1019 0.071 Uiso 1 calc . . 1 R . .
C61 C 0.28547(19) 0.7232(3) 0.3476(3) 0.0856(17) Uani 1 d . . 1 . . .
H61 H 0.3101 0.7046 0.3701 0.103 Uiso 1 calc . . 1 R . .
C62 C 0.2500 0.7500 0.3820(4) 0.101(3) Uani 1 d . . 2 S T P
H62 H 0.2500 0.7500 0.4278 0.121 Uiso 1 calc . . 2 RS T P
C72 C 0.2500 0.7500 0.1762(3) 0.094(2) Uani 1 d . . 2 S T P
H72A H 0.2713 0.7184 0.1605 0.140 Uiso 0.50 calc . . 1 GR . .
H72B H 0.2596 0.7907 0.1605 0.140 Uiso 0.50 calc . . 1 GR . .
H72C H 0.2192 0.7409 0.1605 0.140 Uiso 0.50 calc . . 1 GR . .
C63 C 0.2937(3) 0.2271(6) 0.2789(5) 0.167(5) Uani 1 d . . 1 . . .
H63 H 0.3240 0.2116 0.2797 0.201 Uiso 1 calc . . 1 R . .
C64 C 0.2870(3) 0.2877(5) 0.2786(4) 0.145(4) Uani 1 d . . 1 . . .
H64 H 0.3128 0.3143 0.2789 0.174 Uiso 1 calc . . 1 R . .
C51 C 0.3748(2) 0.5562(3) 0.2189(5) 0.153(4) Uani 1 d . . 1 . . .
H51A H 0.4005 0.5579 0.2490 0.229 Uiso 1 calc . . 1 GR . .
H51B H 0.3608 0.5973 0.2156 0.229 Uiso 1 calc . . 1 GR . .
H51C H 0.3857 0.5433 0.1763 0.229 Uiso 1 calc . . 1 GR . .
C65 C 0.2426(3) 0.3142(6) 0.2779(6) 0.227(6) Uani 1 d . . 1 . . .
H65 H 0.2380 0.3577 0.2769 0.272 Uiso 1 calc . . 1 R . .
C66 C 0.1916(4) 0.4045(7) 0.5137(11) 0.268(4) Uani 0.50 d A -1 1 . U .
H66 H 0.1695 0.4366 0.5112 0.322 Uiso 0.50 calc A -1 1 R . .
C67 C 0.2030(5) 0.3792(8) 0.5732(8) 0.268(4) Uani 0.50 d A -1 1 G U .
H67 H 0.1887 0.3940 0.6113 0.322 Uiso 0.50 calc A -1 1 R . .
C68 C 0.2353(5) 0.3323(9) 0.5769(8) 0.268(4) Uani 0.50 d A -1 1 G U .
H68 H 0.2432 0.3150 0.6175 0.322 Uiso 0.50 calc A -1 1 R . .
C69 C 0.2563(4) 0.3107(7) 0.5211(10) 0.269(4) Uani 0.50 d A -1 1 G U .
H69 H 0.2784 0.2786 0.5236 0.322 Uiso 0.50 calc A -1 1 R . .
C70 C 0.2448(5) 0.3360(8) 0.4616(8) 0.269(4) Uani 0.50 d A -1 1 G U .
H70 H 0.2591 0.3212 0.4235 0.322 Uiso 0.50 calc A -1 1 R . .
C71 C 0.2125(5) 0.3829(8) 0.4579(8) 0.268(4) Uani 0.50 d A -1 1 G U .
H71 H 0.2047 0.4002 0.4173 0.322 Uiso 0.50 calc A -1 1 R . .


_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
Mg2 Mg1 2.9086(14) . ?
Mg2 O3 2.015(2) . ?
Mg2 O2 1.938(2) . ?
Mg2 O4 1.964(2) . ?
Mg2 N4 2.121(3) . ?
Mg2 N3 2.380(2) . ?
Mg1 O3 2.011(2) . ?
Mg1 O1 1.943(2) . ?
Mg1 O4 1.962(2) . ?
Mg1 N2 2.317(3) . ?
Mg1 N1 2.135(3) . ?
O3 C23 1.355(3) . ?
O1 C1 1.294(4) . ?
O2 C16 1.303(4) . ?
O4 C52 1.414(4) . ?
N2 C21 1.465(4) . ?
N2 C9 1.469(4) . ?
N2 C10 1.497(4) . ?
N4 C14 1.287(4) . ?
N4 C13 1.467(4) . ?
N3 C21 1.489(4) . ?
N3 C12 1.479(4) . ?
N3 C11 1.488(4) . ?
N1 C7 1.279(4) . ?
N1 C8 1.469(4) . ?
C27 H27 0.9500 . ?
C27 C22 1.388(4) . ?
C27 C26 1.386(4) . ?
C23 C22 1.407(4) . ?
C23 C24 1.410(4) . ?
C22 C21 1.499(4) . ?
C21 H21 1.0000 . ?
C16 C17 1.436(4) . ?
C16 C15 1.418(4) . ?
C17 C18 1.385(4) . ?
C17 C36 1.529(5) . ?
C15 C20 1.409(4) . ?
C15 C14 1.441(4) . ?
C19 C20 1.381(4) . ?
C19 C18 1.408(4) . ?
C19 C40 1.530(4) . ?
C24 C25 1.393(4) . ?
C24 C44 1.538(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.368(5) . ?
C3 C4 1.417(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 C48 1.537(4) . ?
C2 C1 1.442(4) . ?
C2 C28 1.534(4) . ?
C4 C5 1.369(4) . ?
C4 C32 1.529(5) . ?
C20 H20 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.468(6) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C6 C7 1.442(4) . ?
C6 C1 1.420(4) . ?
C6 C5 1.416(4) . ?
C7 H7 0.9500 . ?
C40 C41 1.524(5) . ?
C40 C42 1.527(4) . ?
C40 C43 1.541(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.524(4) . ?
C36 C39 1.534(4) . ?
C36 C37 1.534(5) . ?
C36 C38 1.534(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C44 C47 1.539(5) . ?
C44 C46 1.552(5) . ?
C44 C45 1.520(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.503(5) . ?
C5 H5 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(5) . ?
C32 C35 1.538(5) . ?
C32 C34 1.522(5) . ?
C32 C33 1.542(5) . ?
C53 C52 1.513(4) . ?
C53 C58 1.396(5) . ?
C53 C54 1.393(4) . ?
C28 C31 1.532(5) . ?
C28 C29 1.545(5) . ?
C28 C30 1.526(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C48 C49 1.499(5) . ?
C48 C51 1.526(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.383(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.389(5) . ?
C55 C56 1.366(6) . ?
C54 H54 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.369(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C59 C60 1.374(5) . ?
C59 C60 1.374(5) 2_565 ?
C59 C72 1.496(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.368(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C57 H57 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.387(7) . ?
C62 C61 1.387(7) 2_565 ?
C62 H62 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.324(12) . ?
C63 C65 1.388(11) 2 ?
C64 H64 0.9500 . ?
C64 C65 1.420(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C65 C63 1.388(11) 2 ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg2 Mg1 43.67(6) . . ?
O3 Mg2 N4 109.96(9) . . ?
O3 Mg2 N3 85.67(8) . . ?
O2 Mg2 Mg1 122.39(8) . . ?
O2 Mg2 O3 121.09(9) . . ?
O2 Mg2 O4 101.08(10) . . ?
O2 Mg2 N4 86.34(9) . . ?
O2 Mg2 N3 152.04(10) . . ?
O4 Mg2 Mg1 42.18(6) . . ?
O4 Mg2 O3 85.57(9) . . ?
O4 Mg2 N4 156.37(10) . . ?
O4 Mg2 N3 88.01(9) . . ?
N4 Mg2 Mg1 147.15(8) . . ?
N4 Mg2 N3 75.96(9) . . ?
N3 Mg2 Mg1 81.82(7) . . ?
O3 Mg1 Mg2 43.78(6) . . ?
O3 Mg1 N2 85.04(9) . . ?
O3 Mg1 N1 136.30(10) . . ?
O1 Mg1 Mg2 115.80(7) . . ?
O1 Mg1 O3 106.44(9) . . ?
O1 Mg1 O4 105.31(10) . . ?
O1 Mg1 N2 160.90(10) . . ?
O1 Mg1 N1 85.36(10) . . ?
O4 Mg1 Mg2 42.23(7) . . ?
O4 Mg1 O3 85.73(9) . . ?
O4 Mg1 N2 90.47(9) . . ?
O4 Mg1 N1 132.53(10) . . ?
N2 Mg1 Mg2 83.10(7) . . ?
N1 Mg1 Mg2 158.62(8) . . ?
N1 Mg1 N2 75.95(10) . . ?
Mg1 O3 Mg2 92.54(8) . . ?
C23 O3 Mg2 115.63(17) . . ?
C23 O3 Mg1 128.56(16) . . ?
C1 O1 Mg1 136.83(18) . . ?
C16 O2 Mg2 136.1(2) . . ?
Mg1 O4 Mg2 95.59(9) . . ?
C52 O4 Mg2 129.78(19) . . ?
C52 O4 Mg1 128.4(2) . . ?
C21 N2 Mg1 114.00(16) . . ?
C21 N2 C9 112.3(2) . . ?
C21 N2 C10 103.3(2) . . ?
C9 N2 Mg1 105.66(17) . . ?
C9 N2 C10 112.6(2) . . ?
C10 N2 Mg1 109.20(18) . . ?
C14 N4 Mg2 125.5(2) . . ?
C14 N4 C13 117.8(3) . . ?
C13 N4 Mg2 116.46(18) . . ?
C21 N3 Mg2 110.86(16) . . ?
C12 N3 Mg2 107.66(16) . . ?
C12 N3 C21 112.4(2) . . ?
C12 N3 C11 111.4(2) . . ?
C11 N3 Mg2 112.48(18) . . ?
C11 N3 C21 102.1(2) . . ?
C7 N1 Mg1 125.9(2) . . ?
C7 N1 C8 117.2(3) . . ?
C8 N1 Mg1 116.9(2) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C22 122.0(3) . . ?
O3 C23 C22 118.5(2) . . ?
O3 C23 C24 122.4(2) . . ?
C22 C23 C24 119.1(3) . . ?
C27 C22 C23 120.5(3) . . ?
C27 C22 C21 118.1(2) . . ?
C23 C22 C21 120.9(3) . . ?
N2 C21 N3 101.9(2) . . ?
N2 C21 C22 116.5(2) . . ?
N2 C21 H21 108.3 . . ?
N3 C21 C22 113.0(2) . . ?
N3 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
O2 C16 C17 121.3(3) . . ?
O2 C16 C15 121.5(3) . . ?
C15 C16 C17 117.2(3) . . ?
C16 C17 C36 120.7(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C36 120.8(3) . . ?
C16 C15 C14 123.0(3) . . ?
C20 C15 C16 121.2(3) . . ?
C20 C15 C14 115.7(3) . . ?
C20 C19 C18 116.1(3) . . ?
C20 C19 C40 123.9(3) . . ?
C18 C19 C40 120.0(3) . . ?
C23 C24 C44 121.9(3) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C44 120.6(3) . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.5(3) . . ?
C4 C3 H3 117.3 . . ?
C24 C25 H25 117.6 . . ?
C26 C25 C24 124.8(3) . . ?
C26 C25 H25 117.6 . . ?
C27 C26 C25 116.2(3) . . ?
C27 C26 C48 121.0(3) . . ?
C25 C26 C48 122.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C28 121.6(3) . . ?
C1 C2 C28 120.0(3) . . ?
C3 C4 C32 120.0(3) . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 C32 124.2(3) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C17 C18 C19 124.7(3) . . ?
C17 C18 H18 117.6 . . ?
C19 C18 H18 117.6 . . ?
N4 C14 C15 127.3(3) . . ?
N4 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
C1 C6 C7 122.3(3) . . ?
C5 C6 C7 116.4(3) . . ?
C5 C6 C1 121.3(3) . . ?
N1 C7 C6 127.6(3) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
C19 C40 C41 111.7(3) . . ?
C19 C40 C43 109.2(3) . . ?
C41 C40 C43 108.3(3) . . ?
C42 C40 C19 109.8(2) . . ?
C42 C40 C41 108.6(3) . . ?
C42 C40 C43 109.2(3) . . ?
O1 C1 C2 121.3(3) . . ?
O1 C1 C6 121.8(3) . . ?
C6 C1 C2 116.9(3) . . ?
N4 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
N4 C13 C12 107.5(3) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C17 C36 C39 112.7(3) . . ?
C17 C36 C37 109.1(3) . . ?
C37 C36 C39 107.7(3) . . ?
C38 C36 C17 110.8(3) . . ?
C38 C36 C39 106.9(3) . . ?
C38 C36 C37 109.5(3) . . ?
N3 C12 C13 112.1(2) . . ?
N3 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C24 C44 C47 111.5(3) . . ?
C24 C44 C46 110.4(3) . . ?
C47 C44 C46 106.2(3) . . ?
C45 C44 C24 109.5(3) . . ?
C45 C44 C47 109.0(3) . . ?
C45 C44 C46 110.2(3) . . ?
N2 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
N2 C9 C8 109.4(3) . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
N2 C10 H10A 110.9 . . ?
N2 C10 H10B 110.9 . . ?
N2 C10 C11 104.4(2) . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
C4 C32 C35 109.3(3) . . ?
C4 C32 C33 111.6(3) . . ?
C35 C32 C33 107.9(3) . . ?
C34 C32 C4 110.9(3) . . ?
C34 C32 C35 109.2(3) . . ?
C34 C32 C33 107.8(3) . . ?
C58 C53 C52 120.6(3) . . ?
C58 C53 C54 118.1(3) . . ?
C54 C53 C52 121.2(3) . . ?
C2 C28 C29 109.5(3) . . ?
C31 C28 C2 111.6(3) . . ?
C31 C28 C29 107.9(3) . . ?
C30 C28 C2 111.0(3) . . ?
C30 C28 C31 107.7(3) . . ?
C30 C28 C29 109.1(3) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C50 C48 C26 111.8(4) . . ?
C50 C48 C49 110.3(4) . . ?
C50 C48 C51 108.9(6) . . ?
C49 C48 C26 113.4(3) . . ?
C49 C48 C51 105.2(5) . . ?
C51 C48 C26 106.9(3) . . ?
N3 C11 C10 105.6(2) . . ?
N3 C11 H11A 110.6 . . ?
N3 C11 H11B 110.6 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C8 C9 108.3(2) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C52 C53 110.7(2) . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.7(3) . . ?
C57 C58 H58 119.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C56 C55 C54 120.3(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C60 C59 C60 119.7(6) . 2_565 ?
C60 C59 C72 120.2(3) . . ?
C60 C59 C72 120.2(3) 2_565 . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.1(4) . . ?
C56 C57 H57 120.0 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.9(6) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C61 118.1(8) . 2_565 ?
C61 C62 H62 121.0 2_565 . ?
C61 C62 H62 121.0 . . ?
C59 C72 H72A 109.5 . . ?
C59 C72 H72B 109.5 . . ?
C59 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C63 H63 119.2 . . ?
C64 C63 C65 121.6(10) . 2 ?
C65 C63 H63 119.2 2 . ?
C63 C64 H64 118.9 . . ?
C63 C64 C65 122.3(8) . . ?
C65 C64 H64 118.9 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C63 C65 C64 116.1(11) 2 . ?
C63 C65 H65 121.9 2 . ?
C64 C65 H65 121.9 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C71 120.0 . . ?
C71 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
