# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_hasj200604b
_database_code_depnum_ccdc_archive 'CCDC 2020201'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C21 H35 N O)'
_chemical_formula_sum            'C21 H35 N O'
_chemical_formula_weight         317.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H70N2O2
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9088(3)
_cell_length_b                   20.8368(11)
_cell_length_c                   19.7657(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.387(4)
_cell_angle_gamma                90
_cell_volume                     4037.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5824
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.0650
_cell_measurement_theta_min      4.7120
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0236
2 1 1 0.1860
0 2 -1 0.0074
1 1 1 0.1581
0 -1 -2 0.0460
0 -2 -1 0.0612
1 -2 0 0.1625
0 -1 0 0.0687
0 1 -2 0.0192
0 -1 2 0.0506
-2 1 1 0.1835
0 1 0 0.0010

_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 1.0011 1.9983 0.0115 0.1376 0.1063
1.9983 1.0047 0.9993 -0.0297 0.3040 -0.1546
-0.0019 1.9979 -0.9972 -0.1666 -0.0061 0.0131
0.9988 1.0025 0.9994 -0.0281 0.1926 -0.0441
0.0005 -1.0011 -1.9983 -0.0115 -0.1376 -0.1063
0.0015 -1.9996 -1.0004 0.0907 -0.1064 -0.0929
1.0012 -1.9965 -0.0017 0.1270 0.0612 -0.1635
0.0009 -0.9994 -0.0008 0.0643 -0.0251 -0.0265
-0.0013 0.9977 -1.9967 -0.1402 -0.0874 -0.0533
0.0013 -0.9977 1.9967 0.1402 0.0874 0.0533
-1.9996 0.9957 0.9998 -0.0231 -0.1414 0.2875
-0.0009 0.9994 0.0008 -0.0643 0.0251 0.0265

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14248
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.816
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    4.00    --  -41.48 -38.00 -90.00   99
  2  ω    -87.00 -10.00   1.00    4.00    --  -41.48 125.00  60.00   77
  3  ω    103.00 167.00   1.00   16.00    --  104.33  77.00  30.00   64
  4  ω     31.00 114.00   1.00   16.00    --  104.33 -45.00 -60.00   83
  5  ω     23.00  49.00   1.00   16.00    --  104.33 -94.00 -30.00   26
  6  ω     36.00 131.00   1.00   16.00    --  104.33 -77.00 -90.00   95
  7  ω     32.00 163.00   1.00   16.00    --  104.33   0.00-150.00  131
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015040000
_diffrn_orient_matrix_UB_12      -0.0643975000
_diffrn_orient_matrix_UB_13      0.0380249000
_diffrn_orient_matrix_UB_21      0.1113390000
_diffrn_orient_matrix_UB_22      0.0251217000
_diffrn_orient_matrix_UB_23      0.0562757000
_diffrn_orient_matrix_UB_31      -0.1106339000
_diffrn_orient_matrix_UB_32      0.0263963000
_diffrn_orient_matrix_UB_33      0.0399608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6687
_reflns_number_total             7787
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     1943
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+5.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          ?
_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
 N2-C27A \\sim N2-C27
 with sigma of 0.02
 C37A-C36A \\sim C37-C36 \\sim C35A-C34A \\sim C35-C34 \\sim C39A-C40A \\sim
C40-C39 \\sim C42-C41 ~
 C42A-C41A
 with sigma of 0.02
 C32-C38 \\sim C32A-C38A \\sim C33-C28 \\sim C28A-C33A
 with sigma of 0.02
 C38A-C41A \\sim C41-C38 \\sim C39-C38 \\sim C39A-C38A \\sim C36A-C33A \\sim
C36-C33 \\sim C34A-C33A ~
 C34-C33
 with sigma of 0.02
 C26A-C24A \\sim C24A-C25A \\sim C25A-C26A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A \\sim C23-C25 \\sim C23A-C25A \\sim C23A-C26A \\sim
C23-C26
 with sigma of 0.02
 C22-C23 \\sim C22-C23A
 with sigma of 0.02
 C4A-C5A \\sim C5A-C3A \\sim C4A-C3A \\sim C3-C4 \\sim C4-C5 \\sim C3-C5
 with sigma of 0.02
 C3A-C2A \\sim C3-C2 \\sim C4A-C2A \\sim C4-C2 \\sim C5-C2 \\sim C5A-C2A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A \\sim C32-C27 \\sim C32A-C27A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A \\sim C31A-C30A \\sim C31-C30
 with sigma of 0.02
 C32A-C31A \\sim C32-C31 \\sim C29A-C28A \\sim C29-C28
 with sigma of 0.02
 C31A-C27A \\sim C27A-C29A
 with sigma of 0.02
 C32A-C30A \\sim C30A-C28A
 with sigma of 0.02
 C29A-C31A \\sim C28A-C32A
 with sigma of 0.02
 C27A-C30A \\sim C27-C30
 with sigma of 0.02
3. Restrained planarity
 C28A, C29A, C30A, C27A, C32A, C31A
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim
C42A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
4A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.03 within 4A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within
4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C32 \\sim C38 \\sim C32A \\sim C38A: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 3A
5. Rigid body (RIGU) restrains
 C32A, C38A, C39A, C41A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C22, C23A, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(C27A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34c)=Sof(H34d)=
 Sof(C35A)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C36A)=Sof(H36c)=Sof(H36d)=
 Sof(C37A)=Sof(H37d)=Sof(H37e)=Sof(H37f)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39c)=Sof(H39d)=Sof(C40A)=Sof(H40d)=Sof(H40e)=Sof(H40f)=Sof(C41A)=
 Sof(H41c)=Sof(H41d)=Sof(C42A)=Sof(H42d)=Sof(H42e)=Sof(H42f)=1-FVAR(1)
 Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=FVAR(1)
 Sof(C23A)=Sof(C24A)=Sof(H24d)=Sof(H24e)=Sof(H24f)=Sof(C25A)=Sof(H25d)=
 Sof(H25e)=Sof(H25f)=Sof(C26A)=Sof(H26d)=Sof(H26e)=Sof(H26f)=1-FVAR(2)
 Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(3)
 Sof(C2A)=Sof(C3A)=Sof(H3Aa)=Sof(H3Ab)=Sof(H3Ac)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=
 Sof(H4Ac)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(H5Ac)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C33(H33), C38(H38), C33A(H33A), C38A(H38A)
7.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C15(H15a,H15b), C18(H18a,H18b), C20(H20a,H20b), C34(H34A,
 H34B), C36(H36A,H36B), C39(H39A,H39B), C41(H41A,H41B), C34A(H34c,H34d),
 C36A(H36c,H36d), C39A(H39c,H39d), C41A(H41c,H41d)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C29(H29), C30(H30), C31(H31), C31A(H31A),
 C30A(H30A), C29A(H29A)
7.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C19(H19a,H19b,H19c), C21(H21a,H21b,
 H21c), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3A(H3Aa,H3Ab,H3Ac),
 C4A(H4Aa,H4Ab,H4Ac), C5A(H5Aa,H5Ab,H5Ac), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C24A(H24d,H24e,H24f), C25A(H25d,H25e,H25f),
 C26A(H26d,H26e,H26f), C35A(H35d,H35e,H35f), C37A(H37d,H37e,H37f), C40A(H40d,
 H40e,H40f), C42A(H42d,H42e,H42f)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.98892(17) 0.36867(10) 0.74377(10) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.7675(2) 0.39588(10) 0.72096(11) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.683(4) 0.3869(16) 0.7232(16) 0.042(9) Uiso 1 1 d . . . . .
C1 C 0.8691(2) 0.35575(13) 0.74557(13) 0.0271(5) Uani 1 1 d . . . . .
C6 C 0.7883(2) 0.45708(12) 0.69003(12) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.8319(2) 0.50954(12) 0.73222(13) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.8458(3) 0.56874(13) 0.70040(14) 0.0299(6) Uani 1 1 d . . . . .
H8 H 0.876935 0.604989 0.727389 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8146(3) 0.57513(13) 0.63005(14) 0.0324(6) Uani 1 1 d . . . . .
H9 H 0.823236 0.615785 0.609360 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7709(3) 0.52263(12) 0.58970(13) 0.0286(5) Uani 1 1 d . . . . .
H10 H 0.750234 0.527729 0.541536 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7567(2) 0.46228(12) 0.61873(12) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.8590(3) 0.50167(14) 0.80940(13) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.903485 0.458848 0.818546 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7238(3) 0.49924(17) 0.83920(15) 0.0422(7) Uani 1 1 d . . . . .
H13A H 0.661791 0.468410 0.812158 0.051 Uiso 1 1 calc R U . . .
H13B H 0.742485 0.482804 0.886643 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6517(3) 0.56342(19) 0.83983(18) 0.0526(9) Uani 1 1 d . . . . .
H14A H 0.642187 0.582559 0.794085 0.079 Uiso 1 1 calc R U . . .
H14B H 0.705231 0.592119 0.872695 0.079 Uiso 1 1 calc R U . . .
H14C H 0.561144 0.557051 0.853096 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9585(3) 0.55171(15) 0.84500(13) 0.0337(6) Uani 1 1 d . . . . .
H15A H 1.041147 0.552821 0.822298 0.040 Uiso 1 1 calc R U . . .
H15B H 0.915253 0.594604 0.839844 0.040 Uiso 1 1 calc R U . . .
C16 C 1.0001(3) 0.53752(17) 0.92090(14) 0.0432(7) Uani 1 1 d . . . . .
H16A H 1.031702 0.493013 0.926650 0.065 Uiso 1 1 calc R U . . .
H16B H 0.921589 0.543844 0.945088 0.065 Uiso 1 1 calc R U . . .
H16C H 1.073919 0.566597 0.939719 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7110(2) 0.40375(12) 0.57524(12) 0.0245(5) Uani 1 1 d . . . . .
H17 H 0.659985 0.375520 0.603668 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8355(3) 0.36503(12) 0.55989(13) 0.0278(5) Uani 1 1 d . . . . .
H18A H 0.897044 0.357713 0.603349 0.033 Uiso 1 1 calc R U . . .
H18B H 0.803787 0.322553 0.541576 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9166(3) 0.39689(14) 0.50934(14) 0.0341(6) Uani 1 1 d . . . . .
H19A H 0.860971 0.398451 0.464095 0.051 Uiso 1 1 calc R U . . .
H19B H 0.999666 0.372100 0.506673 0.051 Uiso 1 1 calc R U . . .
H19C H 0.941193 0.440615 0.524704 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6118(3) 0.42052(13) 0.51062(13) 0.0309(6) Uani 1 1 d . . . . .
H20A H 0.533656 0.444534 0.524020 0.037 Uiso 1 1 calc R U . . .
H20B H 0.658731 0.449063 0.481461 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5580(3) 0.36198(14) 0.46898(15) 0.0399(7) Uani 1 1 d . . . . .
H21A H 0.487238 0.375358 0.431763 0.060 Uiso 1 1 calc R U . . .
H21B H 0.519269 0.331461 0.498616 0.060 Uiso 1 1 calc R U . . .
H21C H 0.632965 0.341452 0.449790 0.060 Uiso 1 1 calc R U . . .
C2 C 0.8223(10) 0.2920(6) 0.7712(7) 0.031(2) Uani 0.64(5) 1 d D U P A 1
C3 C 0.7397(12) 0.3035(8) 0.8307(7) 0.045(2) Uani 0.64(5) 1 d D U P A 1
H3A H 0.795334 0.327873 0.866985 0.068 Uiso 0.64(5) 1 calc R U P A 1
H3B H 0.714692 0.262096 0.848940 0.068 Uiso 0.64(5) 1 calc R U P A 1
H3C H 0.656831 0.327739 0.813998 0.068 Uiso 0.64(5) 1 calc R U P A 1
C4 C 0.7309(14) 0.2556(6) 0.7143(8) 0.041(2) Uani 0.64(5) 1 d D U P A 1
H4A H 0.646994 0.280040 0.700437 0.062 Uiso 0.64(5) 1 calc R U P A 1
H4B H 0.708008 0.213360 0.731328 0.062 Uiso 0.64(5) 1 calc R U P A 1
H4C H 0.779521 0.250095 0.674931 0.062 Uiso 0.64(5) 1 calc R U P A 1
C5 C 0.9493(13) 0.2523(10) 0.7969(9) 0.056(4) Uani 0.64(5) 1 d D U P A 1
H5A H 1.006232 0.275787 0.833434 0.083 Uiso 0.64(5) 1 calc R U P A 1
H5B H 1.001174 0.244633 0.759102 0.083 Uiso 0.64(5) 1 calc R U P A 1
H5C H 0.921749 0.211172 0.814609 0.083 Uiso 0.64(5) 1 calc R U P A 1
C2A C 0.828(2) 0.2939(11) 0.7848(14) 0.039(4) Uani 0.36(5) 1 d D U P A 2
C3A C 0.769(3) 0.3172(13) 0.8477(15) 0.058(5) Uani 0.36(5) 1 d D U P A 2
H3AA H 0.837071 0.343715 0.876063 0.087 Uiso 0.36(5) 1 calc R U P A 2
H3AB H 0.745902 0.280170 0.874241 0.087 Uiso 0.36(5) 1 calc R U P A 2
H3AC H 0.687114 0.342725 0.833112 0.087 Uiso 0.36(5) 1 calc R U P A 2
C4A C 0.7190(19) 0.2593(12) 0.7352(16) 0.041(4) Uani 0.36(5) 1 d D U P A 2
H4AA H 0.637827 0.286624 0.725701 0.062 Uiso 0.36(5) 1 calc R U P A 2
H4AB H 0.694622 0.218891 0.755612 0.062 Uiso 0.36(5) 1 calc R U P A 2
H4AC H 0.754468 0.250407 0.692381 0.062 Uiso 0.36(5) 1 calc R U P A 2
C5A C 0.951(2) 0.2501(16) 0.8062(14) 0.042(5) Uani 0.36(5) 1 d D U P A 2
H5AA H 0.920156 0.210842 0.826599 0.064 Uiso 0.36(5) 1 calc R U P A 2
H5AB H 1.017107 0.272374 0.839668 0.064 Uiso 0.36(5) 1 calc R U P A 2
H5AC H 0.993013 0.239141 0.765898 0.064 Uiso 0.36(5) 1 calc R U P A 2
O2 O 0.48286(18) 0.39031(9) 0.71997(11) 0.0370(5) Uani 1 1 d . . . . .
N2 N 0.2760(2) 0.36289(10) 0.74311(10) 0.0233(4) Uani 1 1 d D . . . .
H2 H 0.193(3) 0.3746(13) 0.7435(14) 0.023(7) Uiso 1 1 d . . . . .
C22 C 0.3623(2) 0.40383(12) 0.71878(12) 0.0245(5) Uani 1 1 d D . . . .
C23 C 0.3037(4) 0.46775(18) 0.69083(19) 0.0264(8) Uani 0.862(6) 1 d D U P B 1
C24 C 0.2368(4) 0.50099(17) 0.7463(2) 0.0446(10) Uani 0.862(6) 1 d D U P B 1
H24A H 0.162105 0.474269 0.758008 0.067 Uiso 0.862(6) 1 calc R U P B 1
H24B H 0.200630 0.542713 0.729452 0.067 Uiso 0.862(6) 1 calc R U P B 1
H24C H 0.304620 0.507295 0.787070 0.067 Uiso 0.862(6) 1 calc R U P B 1
C25 C 0.1957(4) 0.45376(19) 0.6288(2) 0.0448(10) Uani 0.862(6) 1 d D U P B 1
H25A H 0.237934 0.430583 0.594138 0.067 Uiso 0.862(6) 1 calc R U P B 1
H25B H 0.157350 0.494272 0.609467 0.067 Uiso 0.862(6) 1 calc R U P B 1
H25C H 0.122827 0.427471 0.643042 0.067 Uiso 0.862(6) 1 calc R U P B 1
C26 C 0.4159(5) 0.5099(3) 0.6702(3) 0.0313(9) Uani 0.862(6) 1 d D U P B 1
H26A H 0.487499 0.515823 0.709489 0.047 Uiso 0.862(6) 1 calc R U P B 1
H26B H 0.377875 0.551792 0.654979 0.047 Uiso 0.862(6) 1 calc R U P B 1
H26C H 0.454812 0.489386 0.632830 0.047 Uiso 0.862(6) 1 calc R U P B 1
C27 C 0.3200(5) 0.30117(18) 0.77190(19) 0.0229(8) Uani 0.847(2) 1 d D U P C 1
C28 C 0.3180(5) 0.2475(2) 0.7292(2) 0.0252(8) Uani 0.847(2) 1 d D U P C 1
C29 C 0.3521(5) 0.1882(2) 0.7590(2) 0.0319(9) Uani 0.847(2) 1 d D U P C 1
H29 H 0.350724 0.151061 0.731060 0.038 Uiso 0.847(2) 1 calc R U P C 1
C30 C 0.3880(5) 0.18277(18) 0.82912(19) 0.0327(9) Uani 0.847(2) 1 d D U P C 1
H30 H 0.408854 0.141774 0.848956 0.039 Uiso 0.847(2) 1 calc R U P C 1
C31 C 0.3937(4) 0.23626(18) 0.87040(18) 0.0302(8) Uani 0.847(2) 1 d D U P C 1
H31 H 0.420496 0.231806 0.918309 0.036 Uiso 0.847(2) 1 calc R U P C 1
C32 C 0.3605(3) 0.29711(16) 0.84279(17) 0.0257(7) Uani 0.847(2) 1 d D U P C 1
C33 C 0.2825(4) 0.25685(19) 0.65226(18) 0.0282(8) Uani 0.847(2) 1 d D U P C 1
H33 H 0.314531 0.300637 0.641333 0.034 Uiso 0.847(2) 1 calc R U P C 1
C34 C 0.1268(3) 0.25560(16) 0.63189(17) 0.0332(7) Uani 0.847(2) 1 d D U P C 1
H34A H 0.085513 0.286442 0.660992 0.040 Uiso 0.847(2) 1 calc R U P C 1
H34B H 0.104517 0.270236 0.583913 0.040 Uiso 0.847(2) 1 calc R U P C 1
C35 C 0.0628(4) 0.18985(19) 0.63849(19) 0.0446(9) Uani 0.847(2) 1 d D U P C 1
H35A H 0.094378 0.160197 0.605642 0.067 Uiso 0.847(2) 1 calc R U P C 1
H35B H -0.036746 0.193550 0.629070 0.067 Uiso 0.847(2) 1 calc R U P C 1
H35C H 0.089650 0.173517 0.685000 0.067 Uiso 0.847(2) 1 calc R U P C 1
C36 C 0.3556(4) 0.20869(18) 0.61202(18) 0.0405(8) Uani 0.847(2) 1 d D U P C 1
H36A H 0.325528 0.164757 0.621725 0.049 Uiso 0.847(2) 1 calc R U P C 1
H36B H 0.455020 0.211407 0.627496 0.049 Uiso 0.847(2) 1 calc R U P C 1
C37 C 0.3273(4) 0.2207(2) 0.53489(18) 0.0474(10) Uani 0.847(2) 1 d D U P C 1
H37A H 0.384852 0.192384 0.511684 0.071 Uiso 0.847(2) 1 calc R U P C 1
H37B H 0.347848 0.265544 0.525424 0.071 Uiso 0.847(2) 1 calc R U P C 1
H37C H 0.231052 0.211897 0.518160 0.071 Uiso 0.847(2) 1 calc R U P C 1
C38 C 0.3724(3) 0.35726(15) 0.88631(16) 0.0284(6) Uani 0.847(2) 1 d D U P C 1
H38 H 0.395355 0.392827 0.855973 0.034 Uiso 0.847(2) 1 calc R U P C 1
C39 C 0.2348(4) 0.37543(16) 0.90872(18) 0.0361(8) Uani 0.847(2) 1 d D U P C 1
H39A H 0.241712 0.419554 0.927480 0.043 Uiso 0.847(2) 1 calc R U P C 1
H39B H 0.163851 0.375694 0.867889 0.043 Uiso 0.847(2) 1 calc R U P C 1
C40 C 0.1887(5) 0.3304(2) 0.9625(2) 0.0482(11) Uani 0.847(2) 1 d D U P C 1
H40A H 0.180246 0.286570 0.944300 0.072 Uiso 0.847(2) 1 calc R U P C 1
H40B H 0.100168 0.344673 0.973464 0.072 Uiso 0.847(2) 1 calc R U P C 1
H40C H 0.256175 0.331135 1.003983 0.072 Uiso 0.847(2) 1 calc R U P C 1
C41 C 0.4893(3) 0.35458(16) 0.94623(16) 0.0329(7) Uani 0.847(2) 1 d D U P C 1
H41A H 0.466359 0.323109 0.980307 0.040 Uiso 0.847(2) 1 calc R U P C 1
H41B H 0.573080 0.339478 0.929327 0.040 Uiso 0.847(2) 1 calc R U P C 1
C42 C 0.5172(4) 0.41921(17) 0.98072(17) 0.0407(8) Uani 0.847(2) 1 d D U P C 1
H42A H 0.530650 0.451562 0.946337 0.061 Uiso 0.847(2) 1 calc R U P C 1
H42B H 0.599531 0.416370 1.014714 0.061 Uiso 0.847(2) 1 calc R U P C 1
H42C H 0.439468 0.431473 1.003402 0.061 Uiso 0.847(2) 1 calc R U P C 1
C23A C 0.289(2) 0.4597(10) 0.6764(10) 0.033(4) Uani 0.138(6) 1 d D . P B 2
C24A C 0.1561(18) 0.4880(9) 0.6947(11) 0.036(4) Uani 0.138(6) 1 d D U P B 2
H24D H 0.081200 0.457661 0.681774 0.054 Uiso 0.138(6) 1 calc R U P B 2
H24E H 0.135950 0.528473 0.670108 0.054 Uiso 0.138(6) 1 calc R U P B 2
H24F H 0.166299 0.495920 0.744098 0.054 Uiso 0.138(6) 1 calc R U P B 2
C25A C 0.262(2) 0.4410(10) 0.6002(9) 0.036(4) Uani 0.138(6) 1 d D U P B 2
H25D H 0.195596 0.405965 0.593705 0.054 Uiso 0.138(6) 1 calc R U P B 2
H25E H 0.347691 0.426980 0.585471 0.054 Uiso 0.138(6) 1 calc R U P B 2
H25F H 0.226262 0.478204 0.573041 0.054 Uiso 0.138(6) 1 calc R U P B 2
C26A C 0.395(3) 0.514(2) 0.683(2) 0.037(5) Uani 0.138(6) 1 d D U P B 2
H26D H 0.410661 0.529234 0.730447 0.055 Uiso 0.138(6) 1 calc R U P B 2
H26E H 0.360959 0.549409 0.652682 0.055 Uiso 0.138(6) 1 calc R U P B 2
H26F H 0.480646 0.497861 0.670320 0.055 Uiso 0.138(6) 1 calc R U P B 2
C32A C 0.325(2) 0.3103(7) 0.8510(9) 0.024(2) Uani 0.153(2) 1 d D U P C 2
C31A C 0.364(2) 0.2525(9) 0.8841(8) 0.027(3) Uani 0.153(2) 1 d D U P C 2
H31A H 0.374989 0.250445 0.932639 0.032 Uiso 0.153(2) 1 calc R U P C 2
C30A C 0.387(2) 0.1976(9) 0.8468(9) 0.028(3) Uani 0.153(2) 1 d D U P C 2
H30A H 0.416974 0.159106 0.869942 0.033 Uiso 0.153(2) 1 calc R U P C 2
C29A C 0.365(3) 0.1993(10) 0.7750(10) 0.029(3) Uani 0.153(2) 1 d D U P C 2
H29A H 0.379552 0.161603 0.750010 0.035 Uiso 0.153(2) 1 calc R U P C 2
C28A C 0.322(3) 0.2559(12) 0.7397(9) 0.029(3) Uani 0.153(2) 1 d D U P C 2
C27A C 0.306(3) 0.3078(9) 0.7807(9) 0.026(3) Uani 0.153(2) 1 d D U P C 2
C33A C 0.259(3) 0.2456(11) 0.6637(10) 0.030(3) Uani 0.153(2) 1 d D U P C 2
H33A H 0.185343 0.278754 0.656051 0.036 Uiso 0.153(2) 1 calc R U P C 2
C34A C 0.1871(17) 0.1836(9) 0.6342(8) 0.040(5) Uani 0.153(2) 1 d D . P C 2
H34C H 0.256812 0.149660 0.633634 0.047 Uiso 0.153(2) 1 calc R U P C 2
H34D H 0.123419 0.169274 0.665366 0.047 Uiso 0.153(2) 1 calc R U P C 2
C35A C 0.107(2) 0.1899(11) 0.5620(9) 0.052(5) Uani 0.153(2) 1 d D U P C 2
H35D H 0.167429 0.207027 0.531165 0.077 Uiso 0.153(2) 1 calc R U P C 2
H35E H 0.030036 0.219002 0.562986 0.077 Uiso 0.153(2) 1 calc R U P C 2
H35F H 0.073638 0.147559 0.545791 0.077 Uiso 0.153(2) 1 calc R U P C 2
C36A C 0.3634(16) 0.2687(8) 0.6185(9) 0.033(3) Uani 0.153(2) 1 d D U P C 2
H36C H 0.314239 0.281512 0.573314 0.039 Uiso 0.153(2) 1 calc R U P C 2
H36D H 0.410787 0.307153 0.639733 0.039 Uiso 0.153(2) 1 calc R U P C 2
C37A C 0.4692(17) 0.2180(9) 0.6083(9) 0.036(4) Uani 0.153(2) 1 d D U P C 2
H37D H 0.433350 0.190299 0.569748 0.054 Uiso 0.153(2) 1 calc R U P C 2
H37E H 0.489509 0.191992 0.649857 0.054 Uiso 0.153(2) 1 calc R U P C 2
H37F H 0.552825 0.239002 0.598689 0.054 Uiso 0.153(2) 1 calc R U P C 2
C38A C 0.3023(19) 0.3704(7) 0.8917(7) 0.0225(19) Uani 0.153(2) 1 d D U P C 2
H38A H 0.223577 0.393118 0.864428 0.027 Uiso 0.153(2) 1 calc R U P C 2
C39A C 0.2604(17) 0.3597(9) 0.9627(8) 0.029(2) Uani 0.153(2) 1 d D U P C 2
H39C H 0.331987 0.334016 0.990689 0.035 Uiso 0.153(2) 1 calc R U P C 2
H39D H 0.255815 0.401822 0.985423 0.035 Uiso 0.153(2) 1 calc R U P C 2
C40A C 0.124(2) 0.3256(12) 0.9614(13) 0.039(4) Uani 0.153(2) 1 d D U P C 2
H40D H 0.051014 0.351680 0.935884 0.059 Uiso 0.153(2) 1 calc R U P C 2
H40E H 0.104818 0.319591 1.008367 0.059 Uiso 0.153(2) 1 calc R U P C 2
H40F H 0.126884 0.283706 0.939238 0.059 Uiso 0.153(2) 1 calc R U P C 2
C41A C 0.4226(15) 0.4169(7) 0.8954(9) 0.029(2) Uani 0.153(2) 1 d D U P C 2
H41C H 0.496589 0.401506 0.930786 0.035 Uiso 0.153(2) 1 calc R U P C 2
H41D H 0.457598 0.416301 0.851000 0.035 Uiso 0.153(2) 1 calc R U P C 2
C42A C 0.388(2) 0.4861(7) 0.9120(10) 0.040(4) Uani 0.153(2) 1 d D U P C 2
H42D H 0.311691 0.501146 0.878549 0.060 Uiso 0.153(2) 1 calc R U P C 2
H42E H 0.467661 0.513449 0.910043 0.060 Uiso 0.153(2) 1 calc R U P C 2
H42F H 0.362186 0.487928 0.957965 0.060 Uiso 0.153(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.223(3) . ?
N1 H1 0.87(3) . ?
N1 C1 1.344(3) . ?
N1 C6 1.442(3) . ?
C1 C2 1.519(13) . ?
C1 C2A 1.59(2) . ?
C6 C7 1.404(3) . ?
C6 C11 1.402(3) . ?
C7 C8 1.400(4) . ?
C7 C12 1.519(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(4) . ?
C11 C17 1.523(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.541(4) . ?
C12 C15 1.534(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.526(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.541(3) . ?
C17 C20 1.534(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 C3 1.547(9) . ?
C2 C4 1.537(9) . ?
C2 C5 1.529(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2A C3A 1.527(13) . ?
C2A C4A 1.531(13) . ?
C2A C5A 1.526(13) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O2 C22 1.224(3) . ?
N2 H2 0.86(3) . ?
N2 C22 1.346(3) . ?
N2 C27 1.448(4) . ?
N2 C27A 1.376(15) . ?
C22 C23 1.524(4) . ?
C22 C23A 1.552(17) . ?
C23 C24 1.528(5) . ?
C23 C25 1.533(5) . ?
C23 C26 1.519(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.398(5) . ?
C27 C32 1.403(4) . ?
C28 C29 1.390(5) . ?
C28 C33 1.523(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(5) . ?
C32 C38 1.515(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.536(5) . ?
C33 C36 1.527(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.530(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.541(4) . ?
C38 C41 1.532(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.537(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.517(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C23A C24A 1.533(15) . ?
C23A C25A 1.539(15) . ?
C23A C26A 1.536(15) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C32A C31A 1.399(14) . ?
C32A C27A 1.377(14) . ?
C32A C38A 1.521(15) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.398(14) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.403(14) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.406(15) . ?
C28A C27A 1.373(14) . ?
C28A C33A 1.554(15) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.549(14) . ?
C33A C36A 1.540(14) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.532(14) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.523(13) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38A 1.0000 . ?
C38A C39A 1.538(13) . ?
C38A C41A 1.529(13) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.528(14) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.528(14) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 122(2) . . ?
C1 N1 C6 124.0(2) . . ?
C6 N1 H1 114(2) . . ?
O1 C1 N1 122.1(2) . . ?
O1 C1 C2 123.2(4) . . ?
O1 C1 C2A 120.7(7) . . ?
N1 C1 C2 114.6(4) . . ?
N1 C1 C2A 116.8(7) . . ?
C7 C6 N1 119.2(2) . . ?
C11 C6 N1 118.0(2) . . ?
C11 C6 C7 122.7(2) . . ?
C6 C7 C12 120.4(2) . . ?
C8 C7 C6 117.4(2) . . ?
C8 C7 C12 122.1(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C17 120.7(2) . . ?
C10 C11 C6 117.5(2) . . ?
C10 C11 C17 121.9(2) . . ?
C7 C12 H12 106.7 . . ?
C7 C12 C13 110.6(2) . . ?
C7 C12 C15 113.3(2) . . ?
C13 C12 H12 106.7 . . ?
C15 C12 H12 106.7 . . ?
C15 C12 C13 112.6(2) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.2(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.1 . . ?
C12 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C12 112.5(2) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 106.7 . . ?
C11 C17 C18 110.44(19) . . ?
C11 C17 C20 112.9(2) . . ?
C18 C17 H17 106.7 . . ?
C20 C17 H17 106.7 . . ?
C20 C17 C18 112.9(2) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.5(2) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.9 . . ?
C17 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C17 113.5(2) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 C3 109.8(8) . . ?
C1 C2 C4 111.3(8) . . ?
C1 C2 C5 107.9(10) . . ?
C4 C2 C3 108.2(7) . . ?
C5 C2 C3 109.4(7) . . ?
C5 C2 C4 110.2(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3A C2A C1 107.1(15) . . ?
C3A C2A C4A 110.7(11) . . ?
C4A C2A C1 106.0(15) . . ?
C5A C2A C1 111.8(17) . . ?
C5A C2A C3A 110.4(11) . . ?
C5A C2A C4A 110.8(12) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C22 N2 H2 118.8(19) . . ?
C22 N2 C27 122.2(3) . . ?
C22 N2 C27A 128.6(15) . . ?
C27 N2 H2 119.0(19) . . ?
C27A N2 H2 111(2) . . ?
O2 C22 N2 121.1(2) . . ?
O2 C22 C23 121.8(2) . . ?
O2 C22 C23A 124.2(8) . . ?
N2 C22 C23 117.0(2) . . ?
N2 C22 C23A 113.3(8) . . ?
C22 C23 C24 108.6(3) . . ?
C22 C23 C25 108.0(3) . . ?
C24 C23 C25 109.6(3) . . ?
C26 C23 C22 110.3(4) . . ?
C26 C23 C24 110.0(3) . . ?
C26 C23 C25 110.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N2 119.7(3) . . ?
C28 C27 C32 122.1(3) . . ?
C32 C27 N2 118.2(3) . . ?
C27 C28 C33 118.8(4) . . ?
C29 C28 C27 118.3(3) . . ?
C29 C28 C33 122.9(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C38 120.3(3) . . ?
C31 C32 C27 117.4(3) . . ?
C31 C32 C38 122.2(3) . . ?
C28 C33 H33 107.3 . . ?
C28 C33 C34 109.7(3) . . ?
C28 C33 C36 112.2(3) . . ?
C34 C33 H33 107.3 . . ?
C36 C33 H33 107.3 . . ?
C36 C33 C34 112.7(3) . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.0(3) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.1 . . ?
C33 C36 H36B 109.1 . . ?
C33 C36 C37 112.3(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
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 . . ?
C32 C38 H38 106.2 . . ?
C32 C38 C39 111.6(3) . . ?
C32 C38 C41 113.3(3) . . ?
C39 C38 H38 106.2 . . ?
C41 C38 H38 106.2 . . ?
C41 C38 C39 112.8(3) . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.4(3) . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.1 . . ?
C38 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C38 112.5(3) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24A C23A C22 120.8(15) . . ?
C24A C23A C25A 107.3(13) . . ?
C24A C23A C26A 107.2(14) . . ?
C25A C23A C22 109.8(14) . . ?
C26A C23A C22 104(3) . . ?
C26A C23A C25A 106.7(14) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C31A C32A C38A 120.9(14) . . ?
C27A C32A C31A 115.2(11) . . ?
C27A C32A C38A 123.8(15) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A C32A 120.9(12) . . ?
C30A C31A H31A 119.6 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0(15) . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 119.5 . . ?
C30A C29A C28A 120.9(12) . . ?
C28A C29A H29A 119.5 . . ?
C29A C28A C33A 114.5(19) . . ?
C27A C28A C29A 114.8(12) . . ?
C27A C28A C33A 128(2) . . ?
N2 C27A C32A 120.0(16) . . ?
C28A C27A N2 111.9(16) . . ?
C28A C27A C32A 128.0(14) . . ?
C28A C33A H33A 103.5 . . ?
C34A C33A C28A 125.3(19) . . ?
C34A C33A H33A 103.5 . . ?
C36A C33A C28A 107.9(18) . . ?
C36A C33A H33A 103.5 . . ?
C36A C33A C34A 110.7(17) . . ?
C33A C34A H34C 108.5 . . ?
C33A C34A H34D 108.5 . . ?
H34C C34A H34D 107.5 . . ?
C35A C34A C33A 115.3(17) . . ?
C35A C34A H34C 108.5 . . ?
C35A C34A H34D 108.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36C 108.9 . . ?
C33A C36A H36D 108.9 . . ?
H36C C36A H36D 107.8 . . ?
C37A C36A C33A 113.2(18) . . ?
C37A C36A H36C 108.9 . . ?
C37A C36A H36D 108.9 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C32A C38A H38A 105.5 . . ?
C32A C38A C39A 116.2(13) . . ?
C32A C38A C41A 112.0(15) . . ?
C39A C38A H38A 105.5 . . ?
C41A C38A H38A 105.5 . . ?
C41A C38A C39A 111.1(13) . . ?
C38A C39A H39C 108.7 . . ?
C38A C39A H39D 108.7 . . ?
H39C C39A H39D 107.6 . . ?
C40A C39A C38A 114.2(16) . . ?
C40A C39A H39C 108.7 . . ?
C40A C39A H39D 108.7 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38A C41A H41C 108.7 . . ?
C38A C41A H41D 108.7 . . ?
H41C C41A H41D 107.6 . . ?
C42A C41A C38A 114.2(13) . . ?
C42A C41A H41C 108.7 . . ?
C42A C41A H41D 108.7 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 122.7(6) . . . . ?
O1 C1 C2 C4 -117.4(8) . . . . ?
O1 C1 C2 C5 3.6(10) . . . . ?
O1 C1 C2A C3A 110.8(13) . . . . ?
O1 C1 C2A C4A -131.1(13) . . . . ?
O1 C1 C2A C5A -10.3(17) . . . . ?
N1 C1 C2 C3 -61.1(7) . . . . ?
N1 C1 C2 C4 58.8(8) . . . . ?
N1 C1 C2 C5 179.8(6) . . . . ?
N1 C1 C2A C3A -62.7(12) . . . . ?
N1 C1 C2A C4A 55.5(13) . . . . ?
N1 C1 C2A C5A 176.3(11) . . . . ?
N1 C6 C7 C8 -177.6(2) . . . . ?
N1 C6 C7 C12 0.9(3) . . . . ?
N1 C6 C11 C10 176.9(2) . . . . ?
N1 C6 C11 C17 -3.9(3) . . . . ?
C1 N1 C6 C7 -77.9(3) . . . . ?
C1 N1 C6 C11 105.4(3) . . . . ?
C6 N1 C1 O1 0.4(4) . . . . ?
C6 N1 C1 C2 -175.8(6) . . . . ?
C6 N1 C1 C2A 173.7(11) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C12 C13 -76.7(3) . . . . ?
C6 C7 C12 C15 155.9(2) . . . . ?
C6 C11 C17 C18 -83.7(3) . . . . ?
C6 C11 C17 C20 148.8(2) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
C7 C6 C11 C17 179.5(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C7 C12 C13 C14 -73.3(3) . . . . ?
C7 C12 C15 C16 -171.9(2) . . . . ?
C8 C7 C12 C13 101.8(3) . . . . ?
C8 C7 C12 C15 -25.6(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C6 0.1(4) . . . . ?
C9 C10 C11 C17 -179.1(2) . . . . ?
C10 C11 C17 C18 95.4(3) . . . . ?
C10 C11 C17 C20 -32.1(3) . . . . ?
C11 C6 C7 C8 -1.1(3) . . . . ?
C11 C6 C7 C12 177.5(2) . . . . ?
C11 C17 C18 C19 -71.8(3) . . . . ?
C11 C17 C20 C21 -176.3(2) . . . . ?
C12 C7 C8 C9 -177.2(2) . . . . ?
C13 C12 C15 C16 61.8(3) . . . . ?
C15 C12 C13 C14 54.5(3) . . . . ?
C18 C17 C20 C21 57.5(3) . . . . ?
C20 C17 C18 C19 55.7(3) . . . . ?
O2 C22 C23 C24 -123.7(3) . . . . ?
O2 C22 C23 C25 117.5(3) . . . . ?
O2 C22 C23 C26 -3.1(5) . . . . ?
O2 C22 C23A C24A -159.4(12) . . . . ?
O2 C22 C23A C25A 75.0(15) . . . . ?
O2 C22 C23A C26A -39.0(14) . . . . ?
N2 C22 C23 C24 55.4(4) . . . . ?
N2 C22 C23 C25 -63.3(4) . . . . ?
N2 C22 C23 C26 176.0(3) . . . . ?
N2 C22 C23A C24A 33.8(17) . . . . ?
N2 C22 C23A C25A -91.8(13) . . . . ?
N2 C22 C23A C26A 154.2(10) . . . . ?
N2 C27 C28 C29 -175.7(4) . . . . ?
N2 C27 C28 C33 5.9(6) . . . . ?
N2 C27 C32 C31 175.6(3) . . . . ?
N2 C27 C32 C38 -6.6(6) . . . . ?
C22 N2 C27 C28 -88.5(4) . . . . ?
C22 N2 C27 C32 93.0(4) . . . . ?
C22 N2 C27A C32A 92(2) . . . . ?
C22 N2 C27A C28A -84(2) . . . . ?
C27 N2 C22 O2 0.1(4) . . . . ?
C27 N2 C22 C23 -179.1(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C27 C28 C33 C34 -85.5(5) . . . . ?
C27 C28 C33 C36 148.4(4) . . . . ?
C27 C32 C38 C39 86.5(4) . . . . ?
C27 C32 C38 C41 -144.9(4) . . . . ?
C28 C27 C32 C31 -2.8(6) . . . . ?
C28 C27 C32 C38 174.9(4) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C28 C33 C34 C35 -69.7(4) . . . . ?
C28 C33 C36 C37 -176.3(3) . . . . ?
C29 C28 C33 C34 96.2(5) . . . . ?
C29 C28 C33 C36 -29.9(5) . . . . ?
C29 C30 C31 C32 1.4(6) . . . . ?
C30 C31 C32 C27 0.7(6) . . . . ?
C30 C31 C32 C38 -177.0(4) . . . . ?
C31 C32 C38 C39 -95.9(4) . . . . ?
C31 C32 C38 C41 32.7(4) . . . . ?
C32 C27 C28 C29 2.7(6) . . . . ?
C32 C27 C28 C33 -175.7(4) . . . . ?
C32 C38 C39 C40 71.3(4) . . . . ?
C32 C38 C41 C42 168.9(3) . . . . ?
C33 C28 C29 C30 177.8(5) . . . . ?
C34 C33 C36 C37 59.3(4) . . . . ?
C36 C33 C34 C35 56.2(4) . . . . ?
C39 C38 C41 C42 -63.1(4) . . . . ?
C41 C38 C39 C40 -57.6(4) . . . . ?
C32A C31A C30A C29A -3(2) . . . . ?
C32A C38A C39A C40A -63(2) . . . . ?
C32A C38A C41A C42A 159.2(15) . . . . ?
C31A C32A C27A N2 -176(2) . . . . ?
C31A C32A C27A C28A 0(3) . . . . ?
C31A C32A C38A C39A -27(3) . . . . ?
C31A C32A C38A C41A 102.3(19) . . . . ?
C31A C30A C29A C28A 0.9(12) . . . . ?
C30A C29A C28A C27A 0.9(13) . . . . ?
C30A C29A C28A C33A -161(2) . . . . ?
C29A C28A C27A N2 174(2) . . . . ?
C29A C28A C27A C32A -1(3) . . . . ?
C29A C28A C33A C34A 27(3) . . . . ?
C29A C28A C33A C36A -106(2) . . . . ?
C28A C33A C34A C35A 168(2) . . . . ?
C28A C33A C36A C37A 84(2) . . . . ?
C27A N2 C22 O2 10.8(12) . . . . ?
C27A N2 C22 C23A 178.0(14) . . . . ?
C27A C32A C31A C30A 2(3) . . . . ?
C27A C32A C38A C39A 152(2) . . . . ?
C27A C32A C38A C41A -79(3) . . . . ?
C27A C28A C33A C34A -133(3) . . . . ?
C27A C28A C33A C36A 94(3) . . . . ?
C33A C28A C27A N2 -26(3) . . . . ?
C33A C28A C27A C32A 158(3) . . . . ?
C34A C33A C36A C37A -56(2) . . . . ?
C36A C33A C34A C35A -60(3) . . . . ?
C38A C32A C31A C30A -178.8(18) . . . . ?
C38A C32A C27A N2 5(4) . . . . ?
C38A C32A C27A C28A -179(2) . . . . ?
C39A C38A C41A C42A -69(2) . . . . ?
C41A C38A C39A C40A 167.6(16) . . . . ?


_olex2_date_sample_data_collection 2020-06-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.530
####################################################################### 
# 
# 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_hasj190517a
_database_code_depnum_ccdc_archive 'CCDC 2020204'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H69 I Mg N2'
_chemical_formula_sum            'C43 H69 I Mg N2'
_chemical_formula_weight         765.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H69IMgN2
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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8072(3)
_cell_length_b                   18.5224(3)
_cell_length_c                   21.5987(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.313(2)
_cell_angle_gamma                90
_cell_volume                     4189.32(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11660
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.7180
_cell_measurement_theta_min      2.3990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 19 20 0.0757
4 -25 -7 0.0731
5 5 -30 0.1604
-4 -12 27 0.1942
-14 -4 -4 0.0396
-13 12 0 0.0536
-13 11 16 0.0645
-9 20 0 0.0693
1 26 0 0.0872
14 7 0 0.0435
11 8 12 0.0701
-4 4 30 0.1575
15 1 0 0.0418
9 -21 -5 0.0660
-10 -19 -3 0.0544
7 18 14 0.0671
-15 7 11 0.0526
9 20 -1 0.0737
7 14 18 0.0732
11 15 8 0.0536
14 -9 -1 0.0563

_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7191 18.5982 20.3528 -0.0495 0.6349 -0.7710
3.8334 -24.8287 -7.2447 0.0729 -0.9248 0.3733
5.2225 4.6629 -29.7868 -0.0244 0.2945 0.9553
-3.9690 -11.9847 27.0053 0.0457 -0.5647 -0.8240
-13.9967 -4.3900 -3.6517 0.9968 0.0791 -0.0142
-13.2032 11.8071 0.2298 0.7449 0.6373 -0.1972
-13.1399 10.5749 15.5155 0.5679 0.4867 -0.6638
-9.3680 20.1328 -0.3080 0.4230 0.8887 -0.1770
0.5015 26.0872 0.2651 -0.2828 0.9520 -0.1176
14.2534 6.6890 0.1585 -0.9931 0.0255 0.1148
11.4384 7.6360 11.8327 -0.9598 0.0242 -0.2798
-4.2125 3.8650 30.1032 -0.1259 0.0021 -0.9920
14.7206 1.2986 0.2308 -0.9733 -0.1808 0.1412
8.7991 -21.3270 -4.6296 -0.3150 -0.8902 0.3290
-9.7561 -18.7824 -3.1098 0.8504 -0.5205 0.0766
6.6370 18.0866 13.6855 -0.7685 0.4708 -0.4333
-14.5272 6.9915 11.3877 0.7420 0.4042 -0.5349
9.4575 20.2276 -1.1808 -0.7928 0.6077 0.0466
6.9860 13.8225 17.6154 -0.7983 0.2815 -0.5324
10.5980 14.7500 7.8622 -0.9244 0.3265 -0.1971
13.8619 -9.3590 -0.6095 -0.8064 -0.5547 0.2050

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.451
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5806
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  58.00   0.75   22.50    --   14.99 -99.00 -90.00  104
  2  ω     35.00 107.00   0.75   22.50    --   14.99 178.00  60.00   96
  3  ω    -16.00  50.00   0.75   22.50    --   14.99  38.00  90.00   88
  4  ω    -12.00  21.00   0.75   22.50    --  -14.37 -99.00 120.00   44
  5  ω     26.00  55.25   0.75   22.50    --  -14.37  57.00 150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0650955000
_diffrn_orient_matrix_UB_12      -0.0094649000
_diffrn_orient_matrix_UB_13      -0.0120756000
_diffrn_orient_matrix_UB_21      -0.0154300000
_diffrn_orient_matrix_UB_22      0.0368571000
_diffrn_orient_matrix_UB_23      -0.0068221000
_diffrn_orient_matrix_UB_31      0.0104642000
_diffrn_orient_matrix_UB_32      -0.0043955000
_diffrn_orient_matrix_UB_33      -0.0309261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7869
_reflns_number_total             10031
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+5.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b), C24(H24a,H24b), C26(H26a,H26b), C35(H35a,
 H35b), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c),
 C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C38(H38a,H38b,
 H38c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.29788(10) 0.73517(5) 0.66750(4) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.2827(2) 0.74243(12) 0.57369(10) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.2930(2) 0.62778(12) 0.67453(10) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.2720(3) 0.68394(15) 0.53691(12) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.2713(3) 0.61362(14) 0.56206(13) 0.0183(6) Uani 1 1 d . . . . .
H2 H 0.259576 0.577272 0.530105 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2840(3) 0.58519(15) 0.62369(13) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.2578(3) 0.68411(15) 0.46284(13) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.2690(3) 0.75691(16) 0.43148(13) 0.0242(6) Uani 1 1 d . . . . .
H5A H 0.355074 0.776391 0.448221 0.036 Uiso 1 1 calc R U . . .
H5B H 0.206080 0.790520 0.440967 0.036 Uiso 1 1 calc R U . . .
H5C H 0.252926 0.750540 0.385130 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1238(3) 0.65390(17) 0.43067(14) 0.0275(7) Uani 1 1 d . . . . .
H6A H 0.058326 0.685390 0.440486 0.041 Uiso 1 1 calc R U . . .
H6B H 0.115221 0.605204 0.446855 0.041 Uiso 1 1 calc R U . . .
H6C H 0.113069 0.651971 0.384296 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3609(3) 0.63496(17) 0.44688(14) 0.0257(7) Uani 1 1 d . . . . .
H7A H 0.355612 0.637481 0.400976 0.039 Uiso 1 1 calc R U . . .
H7B H 0.347036 0.585064 0.458669 0.039 Uiso 1 1 calc R U . . .
H7C H 0.445559 0.651113 0.470852 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2940(3) 0.50049(15) 0.62502(14) 0.0219(6) Uani 1 1 d . . . . .
C9 C 0.1722(3) 0.46724(16) 0.58160(16) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.180768 0.414571 0.581360 0.046 Uiso 1 1 calc R U . . .
H9B H 0.160404 0.485747 0.538015 0.046 Uiso 1 1 calc R U . . .
H9C H 0.098205 0.480278 0.597838 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4085(3) 0.47923(16) 0.59881(15) 0.0284(7) Uani 1 1 d . . . . .
H10A H 0.485592 0.503136 0.623873 0.043 Uiso 1 1 calc R U . . .
H10B H 0.392806 0.494189 0.554023 0.043 Uiso 1 1 calc R U . . .
H10C H 0.420206 0.426765 0.601800 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3159(3) 0.46350(15) 0.69046(15) 0.0284(7) Uani 1 1 d . . . . .
H11A H 0.239510 0.468939 0.706773 0.043 Uiso 1 1 calc R U . . .
H11B H 0.389024 0.485880 0.720352 0.043 Uiso 1 1 calc R U . . .
H11C H 0.333247 0.412075 0.686019 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3036(3) 0.81565(14) 0.55631(12) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.4288(3) 0.83874(15) 0.55973(13) 0.0188(6) Uani 1 1 d . . . . .
C14 C 0.4503(3) 0.91211(16) 0.55108(13) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.534481 0.928550 0.553003 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3506(3) 0.96089(16) 0.53976(14) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.366588 1.010730 0.534860 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2278(3) 0.93733(16) 0.53557(14) 0.0252(6) Uani 1 1 d . . . . .
H16 H 0.159934 0.971332 0.526846 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2007(3) 0.86493(15) 0.54379(13) 0.0207(6) Uani 1 1 d . . . . .
C18 C 0.5388(3) 0.78501(16) 0.57116(13) 0.0218(6) Uani 1 1 d . . . . .
H18 H 0.499631 0.736357 0.559790 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6285(3) 0.79811(18) 0.52704(14) 0.0266(7) Uani 1 1 d . . . . .
H19A H 0.576570 0.809092 0.483503 0.032 Uiso 1 1 calc R U . . .
H19B H 0.682339 0.840834 0.542540 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7148(3) 0.7340(2) 0.52360(18) 0.0369(8) Uani 1 1 d . . . . .
H20A H 0.662300 0.691895 0.506867 0.055 Uiso 1 1 calc R U . . .
H20B H 0.767488 0.723204 0.566442 0.055 Uiso 1 1 calc R U . . .
H20C H 0.770131 0.745766 0.495258 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6119(3) 0.78116(17) 0.64267(14) 0.0264(7) Uani 1 1 d . . . . .
H21A H 0.550141 0.768680 0.668050 0.032 Uiso 1 1 calc R U . . .
H21B H 0.674716 0.741326 0.647941 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6818(3) 0.8493(2) 0.67037(15) 0.0357(8) Uani 1 1 d . . . . .
H22A H 0.740851 0.863708 0.644678 0.053 Uiso 1 1 calc R U . . .
H22B H 0.729954 0.840271 0.714450 0.053 Uiso 1 1 calc R U . . .
H22C H 0.619890 0.888117 0.669870 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0631(3) 0.83942(16) 0.53766(15) 0.0237(6) Uani 1 1 d . . . . .
H23 H 0.059461 0.787632 0.524251 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0268(3) 0.84170(17) 0.60237(16) 0.0282(7) Uani 1 1 d . . . . .
H24A H -0.056661 0.817393 0.597270 0.034 Uiso 1 1 calc R U . . .
H24B H 0.090887 0.813502 0.633790 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0180(4) 0.91676(18) 0.62974(18) 0.0378(8) Uani 1 1 d . . . . .
H25A H -0.053119 0.943144 0.602062 0.057 Uiso 1 1 calc R U . . .
H25B H 0.097892 0.942936 0.632118 0.057 Uiso 1 1 calc R U . . .
H25C H 0.003706 0.912502 0.672655 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0370(3) 0.87955(18) 0.48685(16) 0.0319(7) Uani 1 1 d . . . . .
H26A H -0.122750 0.862718 0.489053 0.038 Uiso 1 1 calc R U . . .
H26B H -0.031416 0.931661 0.497377 0.038 Uiso 1 1 calc R U . . .
C27 C -0.0251(3) 0.8705(2) 0.41962(17) 0.0396(8) Uani 1 1 d . . . . .
H27A H -0.091275 0.898979 0.390680 0.059 Uiso 1 1 calc R U . . .
H27B H -0.035461 0.819400 0.407598 0.059 Uiso 1 1 calc R U . . .
H27C H 0.059344 0.887092 0.416615 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2853(3) 0.60458(14) 0.73694(13) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.3928(3) 0.61212(15) 0.78864(13) 0.0195(6) Uani 1 1 d . . . . .
C30 C 0.3830(3) 0.58839(16) 0.84865(14) 0.0246(6) Uani 1 1 d . . . . .
H30 H 0.455615 0.591143 0.883909 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2706(3) 0.56118(16) 0.85768(14) 0.0252(6) Uani 1 1 d . . . . .
H31 H 0.267126 0.542890 0.898312 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1626(3) 0.56042(15) 0.80768(14) 0.0239(6) Uani 1 1 d . . . . .
H32 H 0.084115 0.544046 0.814960 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1666(3) 0.58315(15) 0.74689(13) 0.0201(6) Uani 1 1 d . . . . .
C34 C 0.5167(3) 0.64680(15) 0.78087(13) 0.0207(6) Uani 1 1 d . . . . .
H34 H 0.490486 0.684207 0.746754 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6024(3) 0.59406(17) 0.75646(15) 0.0270(7) Uani 1 1 d . . . . .
H35A H 0.553543 0.573948 0.715179 0.032 Uiso 1 1 calc R U . . .
H35B H 0.675646 0.621188 0.748197 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6535(3) 0.53216(18) 0.80099(18) 0.0357(8) Uani 1 1 d . . . . .
H36A H 0.707426 0.501318 0.781661 0.054 Uiso 1 1 calc R U . . .
H36B H 0.582068 0.503784 0.808481 0.054 Uiso 1 1 calc R U . . .
H36C H 0.704196 0.551220 0.841727 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5876(3) 0.68781(17) 0.84144(14) 0.0248(6) Uani 1 1 d . . . . .
H37A H 0.524259 0.714104 0.859122 0.030 Uiso 1 1 calc R U . . .
H37B H 0.631059 0.652416 0.873930 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6851(3) 0.74096(18) 0.82936(16) 0.0316(7) Uani 1 1 d . . . . .
H38A H 0.642873 0.776210 0.797200 0.047 Uiso 1 1 calc R U . . .
H38B H 0.750590 0.715043 0.813834 0.047 Uiso 1 1 calc R U . . .
H38C H 0.725219 0.766086 0.869198 0.047 Uiso 1 1 calc R U . . .
C39 C 0.0452(3) 0.58860(16) 0.69346(14) 0.0244(6) Uani 1 1 d . . . . .
H39 H 0.068505 0.575128 0.652948 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0003(3) 0.66754(17) 0.68631(17) 0.0329(7) Uani 1 1 d . . . . .
H40A H 0.068772 0.697154 0.676016 0.039 Uiso 1 1 calc R U . . .
H40B H -0.075133 0.670700 0.649458 0.039 Uiso 1 1 calc R U . . .
C41 C -0.0344(4) 0.7001(2) 0.7435(2) 0.0474(10) Uani 1 1 d . . . . .
H41A H -0.060631 0.750439 0.734295 0.071 Uiso 1 1 calc R U . . .
H41B H 0.039769 0.698395 0.780307 0.071 Uiso 1 1 calc R U . . .
H41C H -0.104957 0.672800 0.753205 0.071 Uiso 1 1 calc R U . . .
C42 C -0.0604(3) 0.53637(18) 0.70111(16) 0.0320(7) Uani 1 1 d . . . . .
H42A H -0.024823 0.486892 0.707371 0.038 Uiso 1 1 calc R U . . .
H42B H -0.088306 0.549712 0.739924 0.038 Uiso 1 1 calc R U . . .
C43 C -0.1769(3) 0.5364(2) 0.64359(18) 0.0415(9) Uani 1 1 d . . . . .
H43A H -0.148938 0.528225 0.604325 0.062 Uiso 1 1 calc R U . . .
H43B H -0.220430 0.583159 0.640969 0.062 Uiso 1 1 calc R U . . .
H43C H -0.235780 0.497939 0.648742 0.062 Uiso 1 1 calc R U . . .
I1 I 0.32409(2) 0.83215(2) 0.75669(2) 0.03134(8) Uani 1 1 d . . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.997(2) . ?
Mg1 N2 1.997(2) . ?
Mg1 I1 2.5978(9) . ?
N1 C1 1.331(3) . ?
N1 C12 1.440(3) . ?
N2 C3 1.336(3) . ?
N2 C28 1.437(3) . ?
C1 C2 1.412(4) . ?
C1 C4 1.569(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(4) . ?
C3 C8 1.572(4) . ?
C4 C5 1.527(4) . ?
C4 C6 1.548(4) . ?
C4 C7 1.542(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.543(4) . ?
C8 C10 1.533(4) . ?
C8 C11 1.536(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.404(4) . ?
C12 C17 1.412(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.523(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 C23 1.535(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(4) . ?
C18 C21 1.553(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.522(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.542(4) . ?
C23 C26 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.499(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.406(4) . ?
C28 C33 1.409(4) . ?
C29 C30 1.397(4) . ?
C29 C34 1.531(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 C39 1.521(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.527(4) . ?
C34 C37 1.542(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.537(4) . ?
C39 C42 1.536(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.503(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.535(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 98.47(10) . . ?
N1 Mg1 I1 132.27(8) . . ?
N2 Mg1 I1 129.24(7) . . ?
C1 N1 Mg1 121.59(18) . . ?
C1 N1 C12 127.4(2) . . ?
C12 N1 Mg1 110.43(17) . . ?
C3 N2 Mg1 121.57(18) . . ?
C3 N2 C28 125.8(2) . . ?
C28 N2 Mg1 112.22(17) . . ?
N1 C1 C2 121.9(2) . . ?
N1 C1 C4 125.4(2) . . ?
C2 C1 C4 112.7(2) . . ?
C1 C2 H2 112.7 . . ?
C3 C2 C1 134.5(3) . . ?
C3 C2 H2 112.7 . . ?
N2 C3 C2 121.8(2) . . ?
N2 C3 C8 125.7(2) . . ?
C2 C3 C8 112.4(2) . . ?
C5 C4 C1 117.1(2) . . ?
C5 C4 C6 106.7(2) . . ?
C5 C4 C7 106.4(2) . . ?
C6 C4 C1 107.6(2) . . ?
C7 C4 C1 109.4(2) . . ?
C7 C4 C6 109.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 110.0(2) . . ?
C10 C8 C3 107.9(2) . . ?
C10 C8 C9 108.5(2) . . ?
C10 C8 C11 105.7(2) . . ?
C11 C8 C3 117.2(2) . . ?
C11 C8 C9 107.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.0(2) . . ?
C13 C12 C17 121.1(3) . . ?
C17 C12 N1 119.5(3) . . ?
C12 C13 C18 120.9(2) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C23 121.2(2) . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C23 121.0(3) . . ?
C13 C18 H18 106.5 . . ?
C13 C18 C19 112.5(2) . . ?
C13 C18 C21 112.1(2) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C21 112.3(2) . . ?
C21 C18 H18 106.5 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.3(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.3 . . ?
C18 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C18 115.8(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23 106.7 . . ?
C17 C23 C24 111.8(2) . . ?
C24 C23 H23 106.7 . . ?
C26 C23 C17 114.2(2) . . ?
C26 C23 H23 106.7 . . ?
C26 C23 C24 110.1(3) . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.5(3) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.5 . . ?
C23 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C23 115.2(3) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 119.1(2) . . ?
C29 C28 C33 120.8(3) . . ?
C33 C28 N2 119.6(2) . . ?
C28 C29 C34 121.9(2) . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 C34 120.2(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C39 120.8(2) . . ?
C32 C33 C28 118.1(3) . . ?
C32 C33 C39 121.0(3) . . ?
C29 C34 H34 105.9 . . ?
C29 C34 C37 112.2(2) . . ?
C35 C34 C29 113.0(2) . . ?
C35 C34 H34 105.9 . . ?
C35 C34 C37 113.1(3) . . ?
C37 C34 H34 105.9 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.0(3) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 108.9 . . ?
C34 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C34 113.3(2) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 106.9 . . ?
C33 C39 C40 109.4(3) . . ?
C33 C39 C42 113.6(3) . . ?
C40 C39 H39 106.9 . . ?
C42 C39 H39 106.9 . . ?
C42 C39 C40 112.6(3) . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 115.9(3) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
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 . . ?
C39 C42 H42A 108.9 . . ?
C39 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C39 113.3(3) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N1 C1 C2 -0.3(4) . . . . ?
Mg1 N1 C1 C4 179.1(2) . . . . ?
Mg1 N1 C12 C13 87.3(3) . . . . ?
Mg1 N1 C12 C17 -85.0(3) . . . . ?
Mg1 N2 C3 C2 -3.2(4) . . . . ?
Mg1 N2 C3 C8 173.1(2) . . . . ?
Mg1 N2 C28 C29 -71.6(3) . . . . ?
Mg1 N2 C28 C33 100.6(2) . . . . ?
N1 C1 C2 C3 -2.4(5) . . . . ?
N1 C1 C4 C5 5.7(4) . . . . ?
N1 C1 C4 C6 -114.4(3) . . . . ?
N1 C1 C4 C7 126.7(3) . . . . ?
N1 C12 C13 C14 -171.6(2) . . . . ?
N1 C12 C13 C18 9.7(4) . . . . ?
N1 C12 C17 C16 171.6(2) . . . . ?
N1 C12 C17 C23 -10.0(4) . . . . ?
N2 C3 C8 C9 122.8(3) . . . . ?
N2 C3 C8 C10 -119.0(3) . . . . ?
N2 C3 C8 C11 0.0(4) . . . . ?
N2 C28 C29 C30 -179.3(2) . . . . ?
N2 C28 C29 C34 2.2(4) . . . . ?
N2 C28 C33 C32 179.5(2) . . . . ?
N2 C28 C33 C39 -3.8(4) . . . . ?
C1 N1 C12 C13 -83.9(3) . . . . ?
C1 N1 C12 C17 103.8(3) . . . . ?
C1 C2 C3 N2 4.4(5) . . . . ?
C1 C2 C3 C8 -172.3(3) . . . . ?
C2 C1 C4 C5 -174.9(3) . . . . ?
C2 C1 C4 C6 65.1(3) . . . . ?
C2 C1 C4 C7 -53.8(3) . . . . ?
C2 C3 C8 C9 -60.7(3) . . . . ?
C2 C3 C8 C10 57.6(3) . . . . ?
C2 C3 C8 C11 176.6(3) . . . . ?
C3 N2 C28 C29 115.4(3) . . . . ?
C3 N2 C28 C33 -72.4(4) . . . . ?
C4 C1 C2 C3 178.1(3) . . . . ?
C12 N1 C1 C2 170.1(3) . . . . ?
C12 N1 C1 C4 -10.5(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C18 C19 135.6(3) . . . . ?
C12 C13 C18 C21 -96.7(3) . . . . ?
C12 C17 C23 C24 91.2(3) . . . . ?
C12 C17 C23 C26 -143.0(3) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C13 C12 C17 C23 177.8(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C13 C18 C19 C20 -163.4(3) . . . . ?
C13 C18 C21 C22 -65.1(3) . . . . ?
C14 C13 C18 C19 -43.0(4) . . . . ?
C14 C13 C18 C21 84.7(3) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C15 C16 C17 C23 -178.8(3) . . . . ?
C16 C17 C23 C24 -90.5(3) . . . . ?
C16 C17 C23 C26 35.4(4) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
C17 C12 C13 C18 -178.1(2) . . . . ?
C17 C23 C24 C25 67.4(3) . . . . ?
C17 C23 C26 C27 63.3(4) . . . . ?
C18 C13 C14 C15 179.0(3) . . . . ?
C19 C18 C21 C22 62.7(4) . . . . ?
C21 C18 C19 C20 69.0(3) . . . . ?
C24 C23 C26 C27 -169.9(3) . . . . ?
C26 C23 C24 C25 -60.7(4) . . . . ?
C28 N2 C3 C2 169.2(3) . . . . ?
C28 N2 C3 C8 -14.5(4) . . . . ?
C28 C29 C30 C31 -2.6(4) . . . . ?
C28 C29 C34 C35 -83.3(3) . . . . ?
C28 C29 C34 C37 147.4(3) . . . . ?
C28 C33 C39 C40 -77.5(3) . . . . ?
C28 C33 C39 C42 155.7(3) . . . . ?
C29 C28 C33 C32 -8.5(4) . . . . ?
C29 C28 C33 C39 168.3(3) . . . . ?
C29 C30 C31 C32 -3.4(5) . . . . ?
C29 C34 C35 C36 -64.3(3) . . . . ?
C29 C34 C37 C38 -162.0(3) . . . . ?
C30 C29 C34 C35 98.2(3) . . . . ?
C30 C29 C34 C37 -31.0(4) . . . . ?
C30 C31 C32 C33 3.6(5) . . . . ?
C31 C32 C33 C28 2.3(4) . . . . ?
C31 C32 C33 C39 -174.4(3) . . . . ?
C32 C33 C39 C40 99.2(3) . . . . ?
C32 C33 C39 C42 -27.6(4) . . . . ?
C33 C28 C29 C30 8.6(4) . . . . ?
C33 C28 C29 C34 -169.9(3) . . . . ?
C33 C39 C40 C41 -62.0(4) . . . . ?
C33 C39 C42 C43 -173.9(3) . . . . ?
C34 C29 C30 C31 176.0(3) . . . . ?
C35 C34 C37 C38 68.7(3) . . . . ?
C37 C34 C35 C36 64.5(3) . . . . ?
C40 C39 C42 C43 61.1(4) . . . . ?
C42 C39 C40 C41 65.4(4) . . . . ?

_olex2_date_sample_data_collection 2019-05-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_hasj181101a
_database_code_depnum_ccdc_archive 'CCDC 2020206'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H57 I Mg N2'
_chemical_formula_sum            'C37 H57 I Mg N2'
_chemical_formula_weight         681.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H57IMgN2
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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.7941(4)
_cell_length_b                   19.6395(4)
_cell_length_c                   21.8990(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7222.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13490
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.2200
_cell_measurement_theta_min      2.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
22 0 -10 0.0902
-6 27 -2 0.1132
7 -27 1 0.0994
1 -25 -13 0.0396
-10 19 -19 0.1590
-24 0 1 0.1335
17 20 -2 0.1105
-7 -26 2 0.0881
-12 -12 23 0.1353
-13 21 12 0.1034
0 13 27 0.1342
-3 -3 -30 0.1721
15 -16 16 0.1445
12 22 10 0.0868
-12 -22 -10 0.0836
-13 0 -26 0.1425
1 26 12 0.0582
-1 -26 -11 0.0383
22 0 11 0.1439
14 -10 -22 0.1214
-1 25 13 0.0532
19 -9 -16 0.0934
1 21 -20 0.1789
-17 17 -10 0.1476
-19 0 19 0.1429
3 25 13 0.0595

_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.094
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
22.3311 0.1962 -10.3146 0.1272 0.9688 -0.2128
-5.6514 26.8235 -1.9463 0.0012 0.0172 0.9999
6.6225 -26.5451 1.4520 0.0047 0.0276 -0.9996
1.2996 -25.0637 -13.0260 -0.4989 0.0664 -0.8641
-9.5316 18.8058 -18.9147 -0.6040 0.0782 0.7931
-23.6710 0.0558 1.0200 -0.4157 -0.8736 0.2532
16.6744 19.5453 -2.1476 0.3710 0.7777 0.5075
-6.9051 -26.3918 2.2245 -0.2267 -0.4737 -0.8510
-11.9029 -12.0224 23.0767 0.3607 -0.8704 -0.3350
-13.0350 20.7113 11.5058 0.2085 -0.4999 0.8406
0.3550 13.4937 26.9732 0.8572 -0.3024 0.4169
-3.0308 -3.0541 -30.4338 -0.9427 0.3332 -0.0176
15.1341 -15.6683 16.0527 0.6468 0.1912 -0.7383
11.6932 22.4307 9.7175 0.6330 0.4365 0.6394
-11.8846 -22.2528 -9.8306 -0.6387 -0.4404 -0.6310
-13.0020 -0.0622 -25.7894 -0.9797 -0.0779 0.1848
1.0343 25.5400 11.8509 0.5122 0.0396 0.8579
-0.7582 -25.7263 -11.3752 -0.4946 -0.0382 -0.8683
22.0533 0.0971 11.2227 0.7350 0.6289 -0.2533
14.1609 -10.2792 -21.9758 -0.4223 0.7755 -0.4693
-1.1861 25.0015 13.1918 0.5054 -0.0652 0.8604
18.7915 -8.6004 -16.2104 -0.1608 0.8674 -0.4709
1.0149 21.0392 -19.9924 -0.4228 0.4932 0.7603
-16.8359 17.3961 -9.7295 -0.4882 -0.3371 0.8050
-18.8237 -0.0466 18.7672 0.1805 -0.9697 0.1648
3.2709 25.0213 12.5115 0.5699 0.1069 0.8147

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.814
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  21.00   1.00   16.46    --  -11.70 -77.00 150.00  109
  2  ω      5.00  81.00   1.00   16.46    --   12.17  38.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0188026000
_diffrn_orient_matrix_UB_12      0.0060720000
_diffrn_orient_matrix_UB_13      0.0284938000
_diffrn_orient_matrix_UB_21      0.0362626000
_diffrn_orient_matrix_UB_22      0.0071728000
_diffrn_orient_matrix_UB_23      -0.0152781000
_diffrn_orient_matrix_UB_31      -0.0106949000
_diffrn_orient_matrix_UB_32      0.0348872000
_diffrn_orient_matrix_UB_33      -0.0018571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7308
_reflns_number_total             8886
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+6.3811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18248(2) 0.21555(2) 0.56551(2) 0.02716(5) Uani 1 1 d . . . . .
Mg1 Mg 0.23006(4) 0.33192(3) 0.60899(3) 0.01712(13) Uani 1 1 d . . . . .
N1 N 0.30298(9) 0.40765(7) 0.58324(7) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.20458(9) 0.36796(7) 0.69217(7) 0.0135(3) Uani 1 1 d . . . . .
C1 C 0.38289(12) 0.51162(9) 0.60286(9) 0.0183(4) Uani 1 1 d . . . . .
H1A H 0.436545 0.500234 0.617192 0.027 Uiso 1 1 calc R U . . .
H1B H 0.366281 0.555142 0.620666 0.027 Uiso 1 1 calc R U . . .
H1C H 0.383075 0.515303 0.558232 0.027 Uiso 1 1 calc R U . . .
C2 C 0.32537(10) 0.45628(8) 0.62216(8) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.29927(10) 0.46045(9) 0.68324(8) 0.0140(3) Uani 1 1 d . . . . .
H3 H 0.323576 0.495640 0.706452 0.017 Uiso 1 1 calc R U . . .
C4 C 0.24350(11) 0.42139(9) 0.71544(8) 0.0137(3) Uani 1 1 d . . . . .
C5 C 0.22819(11) 0.44326(9) 0.78074(8) 0.0179(4) Uani 1 1 d . . . . .
H5A H 0.182859 0.474666 0.781831 0.027 Uiso 1 1 calc R U . . .
H5B H 0.275564 0.466140 0.796913 0.027 Uiso 1 1 calc R U . . .
H5C H 0.216233 0.403135 0.805708 0.027 Uiso 1 1 calc R U . . .
C6 C 0.32888(11) 0.40994(8) 0.52025(8) 0.0139(3) Uani 1 1 d . . . . .
C7 C 0.27258(11) 0.43018(9) 0.47581(8) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.29586(13) 0.43004(10) 0.41472(9) 0.0215(4) Uani 1 1 d . . . . .
H8 H 0.259094 0.444177 0.384286 0.026 Uiso 1 1 calc R U . . .
C9 C 0.37132(13) 0.40975(10) 0.39758(9) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.386068 0.410213 0.355700 0.029 Uiso 1 1 calc R U . . .
C10 C 0.42543(12) 0.38879(10) 0.44122(9) 0.0209(4) Uani 1 1 d . . . . .
H10 H 0.476824 0.374043 0.428822 0.025 Uiso 1 1 calc R U . . .
C11 C 0.40595(11) 0.38886(9) 0.50331(8) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.46841(11) 0.36607(9) 0.54925(8) 0.0162(4) Uani 1 1 d . . . . .
H12 H 0.447216 0.374963 0.591175 0.019 Uiso 1 1 calc R U . . .
C13 C 0.48469(12) 0.28928(9) 0.54345(11) 0.0248(4) Uani 1 1 d . . . . .
H13A H 0.503616 0.279396 0.501563 0.030 Uiso 1 1 calc R U . . .
H13B H 0.527638 0.276481 0.572208 0.030 Uiso 1 1 calc R U . . .
C14 C 0.41144(14) 0.24601(12) 0.55666(13) 0.0406(6) Uani 1 1 d . . . . .
H14A H 0.370413 0.255336 0.525958 0.061 Uiso 1 1 calc R U . . .
H14B H 0.390832 0.257155 0.597319 0.061 Uiso 1 1 calc R U . . .
H14C H 0.425940 0.197706 0.555212 0.061 Uiso 1 1 calc R U . . .
C15 C 0.54579(11) 0.40709(9) 0.54149(9) 0.0186(4) Uani 1 1 d . . . . .
H15A H 0.570706 0.394323 0.502155 0.022 Uiso 1 1 calc R U . . .
H15B H 0.532264 0.456099 0.539380 0.022 Uiso 1 1 calc R U . . .
C16 C 0.60600(13) 0.39654(11) 0.59214(10) 0.0289(5) Uani 1 1 d . . . . .
H16A H 0.652349 0.425793 0.585021 0.043 Uiso 1 1 calc R U . . .
H16B H 0.622881 0.348778 0.592713 0.043 Uiso 1 1 calc R U . . .
H16C H 0.581702 0.408218 0.631461 0.043 Uiso 1 1 calc R U . . .
C17 C 0.19067(11) 0.45499(9) 0.49532(9) 0.0190(4) Uani 1 1 d . . . . .
H17 H 0.175684 0.428052 0.532326 0.023 Uiso 1 1 calc R U . . .
C18 C 0.19444(13) 0.53051(10) 0.51548(11) 0.0300(5) Uani 1 1 d . . . . .
H18A H 0.246190 0.538833 0.535801 0.036 Uiso 1 1 calc R U . . .
H18B H 0.192186 0.559756 0.478697 0.036 Uiso 1 1 calc R U . . .
C19 C 0.12881(19) 0.55096(14) 0.55801(14) 0.0539(8) Uani 1 1 d . . . . .
H19A H 0.077428 0.546121 0.537239 0.081 Uiso 1 1 calc R U . . .
H19B H 0.136267 0.598483 0.570392 0.081 Uiso 1 1 calc R U . . .
H19C H 0.129782 0.521650 0.594219 0.081 Uiso 1 1 calc R U . . .
C20 C 0.12489(13) 0.44344(11) 0.44829(10) 0.0278(5) Uani 1 1 d . . . . .
H20A H 0.139961 0.466534 0.409803 0.033 Uiso 1 1 calc R U . . .
H20B H 0.075293 0.464923 0.463321 0.033 Uiso 1 1 calc R U . . .
C21 C 0.10814(13) 0.36838(11) 0.43457(10) 0.0295(5) Uani 1 1 d . . . . .
H21A H 0.064652 0.364950 0.404894 0.044 Uiso 1 1 calc R U . . .
H21B H 0.092929 0.345009 0.472350 0.044 Uiso 1 1 calc R U . . .
H21C H 0.156125 0.347120 0.417687 0.044 Uiso 1 1 calc R U . . .
C22 C 0.14557(11) 0.33301(9) 0.72823(8) 0.0145(4) Uani 1 1 d . . . . .
C23 C 0.06742(11) 0.35884(9) 0.73296(8) 0.0175(4) Uani 1 1 d . . . . .
C24 C 0.01128(12) 0.32063(10) 0.76519(9) 0.0207(4) Uani 1 1 d . . . . .
H24 H -0.041412 0.337607 0.769368 0.025 Uiso 1 1 calc R U . . .
C25 C 0.03064(12) 0.25876(10) 0.79112(9) 0.0222(4) Uani 1 1 d . . . . .
H25 H -0.008529 0.233662 0.812867 0.027 Uiso 1 1 calc R U . . .
C26 C 0.10703(12) 0.23330(10) 0.78544(9) 0.0210(4) Uani 1 1 d . . . . .
H26 H 0.119786 0.190588 0.803289 0.025 Uiso 1 1 calc R U . . .
C27 C 0.16566(11) 0.26928(9) 0.75395(9) 0.0171(4) Uani 1 1 d . . . . .
C28 C 0.24919(12) 0.24001(9) 0.74725(9) 0.0205(4) Uani 1 1 d . . . . .
H28 H 0.268564 0.254767 0.706143 0.025 Uiso 1 1 calc R U . . .
C29 C 0.25001(13) 0.16120(10) 0.74646(10) 0.0254(4) Uani 1 1 d . . . . .
H29A H 0.242312 0.144146 0.788590 0.030 Uiso 1 1 calc R U . . .
H29B H 0.204914 0.144696 0.721386 0.030 Uiso 1 1 calc R U . . .
C30 C 0.32724(14) 0.13236(11) 0.72099(11) 0.0330(5) Uani 1 1 d . . . . .
H30A H 0.335690 0.149730 0.679547 0.049 Uiso 1 1 calc R U . . .
H30B H 0.324007 0.082547 0.719920 0.049 Uiso 1 1 calc R U . . .
H30C H 0.371771 0.146207 0.747110 0.049 Uiso 1 1 calc R U . . .
C31 C 0.30770(12) 0.27035(10) 0.79381(10) 0.0246(4) Uani 1 1 d . . . . .
H31A H 0.360370 0.248776 0.787651 0.029 Uiso 1 1 calc R U . . .
H31B H 0.313737 0.319529 0.785031 0.029 Uiso 1 1 calc R U . . .
C32 C 0.28444(13) 0.26222(12) 0.86083(10) 0.0304(5) Uani 1 1 d . . . . .
H32A H 0.232415 0.283452 0.867796 0.046 Uiso 1 1 calc R U . . .
H32B H 0.324466 0.284303 0.886675 0.046 Uiso 1 1 calc R U . . .
H32C H 0.281497 0.213699 0.871014 0.046 Uiso 1 1 calc R U . . .
C33 C 0.04050(12) 0.42475(10) 0.70229(9) 0.0205(4) Uani 1 1 d . . . . .
H33 H 0.088061 0.446167 0.682647 0.025 Uiso 1 1 calc R U . . .
C34 C -0.02106(12) 0.40968(11) 0.65198(10) 0.0276(5) Uani 1 1 d . . . . .
H34A H -0.069467 0.390404 0.671134 0.033 Uiso 1 1 calc R U . . .
H34B H -0.036272 0.453077 0.632150 0.033 Uiso 1 1 calc R U . . .
C35 C 0.00829(15) 0.36068(13) 0.60332(11) 0.0374(6) Uani 1 1 d . . . . .
H35A H -0.033603 0.353800 0.572784 0.056 Uiso 1 1 calc R U . . .
H35B H 0.021738 0.316958 0.622257 0.056 Uiso 1 1 calc R U . . .
H35C H 0.055674 0.379659 0.583512 0.056 Uiso 1 1 calc R U . . .
C36 C 0.00671(13) 0.47550(10) 0.74923(10) 0.0267(4) Uani 1 1 d . . . . .
H36A H -0.038739 0.453780 0.770437 0.032 Uiso 1 1 calc R U . . .
H36B H 0.048211 0.484867 0.780219 0.032 Uiso 1 1 calc R U . . .
C37 C -0.02128(14) 0.54324(11) 0.72242(12) 0.0340(5) Uani 1 1 d . . . . .
H37A H -0.069999 0.535935 0.698673 0.051 Uiso 1 1 calc R U . . .
H37B H 0.020288 0.561796 0.695789 0.051 Uiso 1 1 calc R U . . .
H37C H -0.032085 0.575413 0.755607 0.051 Uiso 1 1 calc R U . . .


_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
I1 Mg1 2.6016(6) . ?
Mg1 N1 2.0074(16) . ?
Mg1 N2 2.0005(16) . ?
N1 C2 1.334(2) . ?
N1 C6 1.447(2) . ?
N2 C4 1.337(2) . ?
N2 C22 1.441(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(2) . ?
C2 C3 1.410(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(2) . ?
C4 C5 1.515(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.414(2) . ?
C6 C11 1.409(3) . ?
C7 C8 1.394(3) . ?
C7 C17 1.521(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.521(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.538(2) . ?
C12 C15 1.539(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.549(3) . ?
C17 C20 1.527(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.498(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.531(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.411(3) . ?
C22 C27 1.413(2) . ?
C23 C24 1.397(3) . ?
C23 C33 1.527(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C27 C28 1.523(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.548(3) . ?
C28 C31 1.536(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.527(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.540(3) . ?
C33 C36 1.540(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.518(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 I1 137.35(5) . . ?
N2 Mg1 I1 125.34(5) . . ?
N2 Mg1 N1 97.13(6) . . ?
C2 N1 Mg1 121.52(12) . . ?
C2 N1 C6 120.14(14) . . ?
C6 N1 Mg1 118.30(11) . . ?
C4 N2 Mg1 121.34(12) . . ?
C4 N2 C22 120.07(15) . . ?
C22 N2 Mg1 118.52(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.01(16) . . ?
N1 C2 C3 124.06(16) . . ?
C3 C2 C1 114.92(15) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 C2 130.80(16) . . ?
C4 C3 H3 114.6 . . ?
N2 C4 C3 124.38(16) . . ?
N2 C4 C5 119.95(16) . . ?
C3 C4 C5 115.67(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.64(16) . . ?
C11 C6 N1 121.22(16) . . ?
C11 C6 C7 121.04(16) . . ?
C6 C7 C17 120.11(16) . . ?
C8 C7 C6 118.20(18) . . ?
C8 C7 C17 121.60(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.27(18) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.12(18) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.22(19) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C12 123.09(16) . . ?
C10 C11 C6 118.13(17) . . ?
C10 C11 C12 118.79(17) . . ?
C11 C12 H12 108.1 . . ?
C11 C12 C13 110.89(16) . . ?
C11 C12 C15 110.82(15) . . ?
C13 C12 H12 108.1 . . ?
C15 C12 H12 108.1 . . ?
C15 C12 C13 110.74(15) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.82(17) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C12 114.28(16) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17 106.6 . . ?
C7 C17 C18 110.49(16) . . ?
C7 C17 C20 114.67(16) . . ?
C18 C17 H17 106.6 . . ?
C20 C17 H17 106.6 . . ?
C20 C17 C18 111.34(16) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.8(2) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.7 . . ?
C17 C20 H20B 108.7 . . ?
C17 C20 C21 114.10(17) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 120.58(16) . . ?
C23 C22 C27 120.74(16) . . ?
C27 C22 N2 118.42(16) . . ?
C22 C23 C33 123.23(16) . . ?
C24 C23 C22 118.16(17) . . ?
C24 C23 C33 118.55(17) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.46(18) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.00(18) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.10(18) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C28 121.05(16) . . ?
C26 C27 C22 118.50(17) . . ?
C26 C27 C28 120.45(16) . . ?
C27 C28 H28 106.1 . . ?
C27 C28 C29 112.74(16) . . ?
C27 C28 C31 112.25(16) . . ?
C29 C28 H28 106.1 . . ?
C31 C28 H28 106.1 . . ?
C31 C28 C29 112.93(16) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.58(17) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.4 . . ?
C28 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 C28 115.70(17) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33 108.0 . . ?
C23 C33 C34 110.53(16) . . ?
C23 C33 C36 111.36(16) . . ?
C34 C33 H33 108.0 . . ?
C36 C33 H33 108.0 . . ?
C36 C33 C34 110.77(16) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.96(18) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.6 . . ?
C33 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 C33 114.85(18) . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N1 C2 C1 177.64(13) . . . . ?
Mg1 N1 C2 C3 -1.7(2) . . . . ?
Mg1 N1 C6 C7 73.14(18) . . . . ?
Mg1 N1 C6 C11 -103.13(17) . . . . ?
Mg1 N2 C4 C3 5.9(2) . . . . ?
Mg1 N2 C4 C5 -174.27(12) . . . . ?
Mg1 N2 C22 C23 -101.45(17) . . . . ?
Mg1 N2 C22 C27 72.78(19) . . . . ?
N1 C2 C3 C4 -4.9(3) . . . . ?
N1 C6 C7 C8 -177.54(15) . . . . ?
N1 C6 C7 C17 5.8(2) . . . . ?
N1 C6 C11 C10 176.43(16) . . . . ?
N1 C6 C11 C12 -3.3(3) . . . . ?
N2 C22 C23 C24 175.89(16) . . . . ?
N2 C22 C23 C33 -1.3(3) . . . . ?
N2 C22 C27 C26 -175.82(16) . . . . ?
N2 C22 C27 C28 3.8(3) . . . . ?
C1 C2 C3 C4 175.72(18) . . . . ?
C2 N1 C6 C7 -104.69(19) . . . . ?
C2 N1 C6 C11 79.0(2) . . . . ?
C2 C3 C4 N2 2.5(3) . . . . ?
C2 C3 C4 C5 -177.37(18) . . . . ?
C4 N2 C22 C23 81.5(2) . . . . ?
C4 N2 C22 C27 -104.29(19) . . . . ?
C6 N1 C2 C1 -4.6(2) . . . . ?
C6 N1 C2 C3 176.06(16) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C17 C18 80.8(2) . . . . ?
C6 C7 C17 C20 -152.42(17) . . . . ?
C6 C11 C12 C13 110.86(19) . . . . ?
C6 C11 C12 C15 -125.73(18) . . . . ?
C7 C6 C11 C10 0.3(3) . . . . ?
C7 C6 C11 C12 -179.47(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C7 C17 C18 C19 -156.3(2) . . . . ?
C7 C17 C20 C21 63.7(2) . . . . ?
C8 C7 C17 C18 -95.8(2) . . . . ?
C8 C7 C17 C20 31.0(2) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C10 C11 C6 1.0(3) . . . . ?
C9 C10 C11 C12 -179.22(17) . . . . ?
C10 C11 C12 C13 -68.9(2) . . . . ?
C10 C11 C12 C15 54.5(2) . . . . ?
C11 C6 C7 C8 -1.3(3) . . . . ?
C11 C6 C7 C17 -177.95(16) . . . . ?
C11 C12 C13 C14 -61.9(2) . . . . ?
C11 C12 C15 C16 169.86(16) . . . . ?
C13 C12 C15 C16 -66.6(2) . . . . ?
C15 C12 C13 C14 174.63(19) . . . . ?
C17 C7 C8 C9 177.63(17) . . . . ?
C18 C17 C20 C21 -169.97(19) . . . . ?
C20 C17 C18 C19 75.0(3) . . . . ?
C22 N2 C4 C3 -177.13(16) . . . . ?
C22 N2 C4 C5 2.7(2) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C33 C34 113.4(2) . . . . ?
C22 C23 C33 C36 -123.1(2) . . . . ?
C22 C27 C28 C29 -149.92(18) . . . . ?
C22 C27 C28 C31 81.2(2) . . . . ?
C23 C22 C27 C26 -1.6(3) . . . . ?
C23 C22 C27 C28 177.99(17) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C23 C33 C34 C35 -56.9(2) . . . . ?
C23 C33 C36 C37 179.66(17) . . . . ?
C24 C23 C33 C34 -63.9(2) . . . . ?
C24 C23 C33 C36 59.7(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C25 C26 C27 C28 -179.03(18) . . . . ?
C26 C27 C28 C29 29.7(3) . . . . ?
C26 C27 C28 C31 -99.2(2) . . . . ?
C27 C22 C23 C24 1.8(3) . . . . ?
C27 C22 C23 C33 -175.45(17) . . . . ?
C27 C28 C29 C30 162.63(18) . . . . ?
C27 C28 C31 C32 57.1(2) . . . . ?
C29 C28 C31 C32 -71.7(2) . . . . ?
C31 C28 C29 C30 -68.8(2) . . . . ?
C33 C23 C24 C25 176.40(18) . . . . ?
C34 C33 C36 C37 -56.9(2) . . . . ?
C36 C33 C34 C35 179.18(18) . . . . ?

_olex2_date_sample_data_collection 2018-11-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.875
####################################################################### 
# 
# 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_hasj190725a
_database_code_depnum_ccdc_archive 'CCDC 2020205'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H138 Mg2 N4'
_chemical_formula_sum            'C86 H138 Mg2 N4'
_chemical_formula_weight         1276.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         C86H140Mg2N4
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0072(4)
_cell_length_b                   16.9342(8)
_cell_length_c                   21.7042(7)
_cell_angle_alpha                91.446(3)
_cell_angle_beta                 95.022(3)
_cell_angle_gamma                97.171(3)
_cell_volume                     3995.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      4.0270
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0074
-5 7 5 0.0867
0 11 0 0.0355
0 -11 0 0.0364
0 6 11 0.0440
7 -1 -3 0.0647
0 0 14 0.0347
3 -4 11 0.0561
0 -9 9 0.0324
-7 0 4 0.0891
-2 0 -13 0.0215
0 6 -12 0.0161

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 -0.0007 -1.0001 0.0118 -0.0354 0.0608
-5.4864 7.2965 4.6864 0.1899 -0.6368 -0.7472
0.0785 10.8806 0.0732 0.9096 -0.2174 -0.3541
-0.1077 -10.8778 0.0469 -0.9127 0.2181 0.3455
-0.1598 6.1512 11.3434 0.3675 0.2542 -0.8946
7.0601 -0.6317 -3.1953 0.4509 0.7357 0.5055
0.1560 0.0074 13.9929 -0.1540 0.5152 -0.8431
3.4118 -4.3126 10.9731 -0.2631 0.8844 -0.3855
0.0751 -8.7493 8.7953 -0.8267 0.5055 -0.2470
-6.9538 -0.2420 3.7784 -0.5235 -0.6839 -0.5082
-2.0771 0.4738 -13.0639 0.0564 -0.7197 0.6919
-0.2980 5.9716 -11.9963 0.6186 -0.5871 0.5222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26690
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.747
_diffrn_reflns_theta_min         4.065
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00   10.00    --  -41.19 -38.00 -90.00   98
  2  ω    -87.00  -8.00   1.00   10.00    --  -41.19 125.00  60.00   79
  3  ω    -87.00  -9.00   1.00   10.00    --  -41.19 125.00 150.00   78
  4  ω   -110.00 -26.00   1.00   10.00    --  -41.19 -38.00   0.00   84
  5  ω     32.00 118.00   1.00   40.00    --  104.37 -45.00-150.00   86
  6  ω    103.00 178.00   1.00   40.00    --  104.37  77.00 150.00   75
  7  ω     44.00 152.00   1.00   40.00    --  104.37 -15.00 -30.00  108
  8  ω    106.00 162.00   1.00   40.00    --  104.37  77.00 -60.00   56
  9  ω    106.00 169.00   1.00   40.00    --  104.37  77.00   0.00   63
 10  ω     38.00 106.00   1.00   40.00    --  104.37 -94.00  60.00   68
 11  ω     34.00 121.00   1.00   40.00    --  104.37 -61.00  60.00   87
 12  ω     37.00 112.00   1.00   40.00    --  104.37-125.00-120.00   75
 13  ω     37.00 112.00   1.00   40.00    --  104.37-125.00  30.00   75
 14  ω     55.00 107.00   1.00   40.00    --  104.37 -98.00-117.25   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0659750000
_diffrn_orient_matrix_UB_12      0.0832026000
_diffrn_orient_matrix_UB_13      -0.0117886000
_diffrn_orient_matrix_UB_21      0.1183828000
_diffrn_orient_matrix_UB_22      -0.0210707000
_diffrn_orient_matrix_UB_23      0.0355074000
_diffrn_orient_matrix_UB_31      0.0412241000
_diffrn_orient_matrix_UB_32      -0.0324304000
_diffrn_orient_matrix_UB_33      -0.0606968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10756
_reflns_number_total             15298
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     42.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         15298
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35 \\sim C35A-C34A \\sim C34-C37 \\sim C34A-C37 \\sim C19-C18 \\sim
C18A-C19 \\sim C21-C18 ~
 C18A-C21A
 with sigma of 0.02
 C35A-C36A \\sim C36-C35 \\sim C38-C37 \\sim C22-C21 \\sim C21A-C22A \\sim
C19-C20
 with sigma of 0.02
 C27A-C26 \\sim C27-C26
 with sigma of 0.02
 C18-C13 \\sim C18A-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C34A \\sim C35A \\sim C36A: within 4A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 4A
C13 \\sim C19 \\sim C18 \\sim C21 \\sim C18A \\sim C21A: within 4A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 4A
4. Rigid body (RIGU) restrains
 C13, C19, C18A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H37c)=Sof(H37d)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35c)=Sof(H35d)=
 Sof(C36A)=Sof(H36d)=Sof(H36e)=Sof(H36f)=1-FVAR(1)
 Sof(H37a)=Sof(H37b)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(C36)=
 Sof(H36a)=Sof(H36b)=Sof(H36c)=FVAR(1)
 Sof(H19c)=Sof(H19d)=Sof(C18A)=Sof(H18A)=Sof(C21A)=Sof(H21c)=Sof(H21d)=
 Sof(C22A)=Sof(H22d)=Sof(H22e)=Sof(H22f)=1-FVAR(2)
 Sof(H19a)=Sof(H19b)=Sof(C18)=Sof(H18)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(C22)=
 Sof(H22a)=Sof(H22b)=Sof(H22c)=FVAR(2)
 Sof(H26c)=Sof(H26d)=Sof(C27A)=Sof(H27d)=Sof(H27e)=Sof(H27f)=1-FVAR(3)
 Sof(H26a)=Sof(H26b)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(H27c)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C39(H39), C61(H61), C66(H66), C77(H77), C82(H82), C18(H18),
 C34(H34), C18A(H18A), C34A(H34A)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C19(H19c,H19d), C24(H24a,H24b), C26(H26a,H26b), C26(H26c,
 H26d), C37(H37c,H37d), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b),
 C62(H62a,H62b), C64(H64a,H64b), C67(H67a,H67b), C69(H69a,H69b), C78(H78a,H78b),
  C80(H80a,H80b), C83(H83a,H83b), C85(H85a,H85b), C21(H21a,H21b), C35(H35a,
 H35b), C21A(H21c,H21d), C35A(H35c,H35d)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C45(H45),
 C57(H57), C58(H58), C59(H59), C73(H73), C74(H74), C75(H75)
6.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C25(H25a,H25b,H25c),
 C38(H38a,H38b,H38c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C48(H48a,H48b,
 H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C52(H52a,H52b,H52c), C53(H53a,
 H53b,H53c), C54(H54a,H54b,H54c), C63(H63a,H63b,H63c), C65(H65a,H65b,H65c),
 C68(H68a,H68b,H68c), C70(H70a,H70b,H70c), C79(H79a,H79b,H79c), C81(H81a,H81b,
 H81c), C84(H84a,H84b,H84c), C86(H86a,H86b,H86c), C22(H22a,H22b,H22c), C27(H27a,
 H27b,H27c), C36(H36a,H36b,H36c), C22A(H22d,H22e,H22f), C27A(H27d,H27e,H27f),
 C36A(H36d,H36e,H36f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.56495(8) 0.76417(5) 0.28129(4) 0.0274(2) Uani 1 1 d . . . . .
Mg2 Mg 0.41021(9) 0.61462(5) 0.27034(4) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.6551(2) 0.81122(13) 0.20864(10) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.6382(2) 0.85552(13) 0.34357(10) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.3240(2) 0.50185(13) 0.27130(10) 0.0260(5) Uani 1 1 d . . . . .
N4 N 0.1111(2) 0.29335(13) 0.16057(10) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.7294(2) 0.87870(16) 0.21251(12) 0.0271(5) Uani 1 1 d . . . . .
C2 C 0.7530(3) 0.92560(17) 0.26812(13) 0.0303(6) Uani 1 1 d . . . . .
H2 H 0.809324 0.972238 0.264636 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7114(3) 0.91839(15) 0.32769(12) 0.0271(5) Uani 1 1 d . . . . .
C4 C 0.7980(3) 0.91789(17) 0.15869(13) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.7763(3) 0.87255(18) 0.09553(13) 0.0349(6) Uani 1 1 d . . . . .
H5A H 0.802425 0.819565 0.099748 0.052 Uiso 1 1 calc R U . . .
H5B H 0.823923 0.902080 0.065519 0.052 Uiso 1 1 calc R U . . .
H5C H 0.688628 0.867140 0.081128 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7552(3) 1.00018(19) 0.14817(14) 0.0399(7) Uani 1 1 d . . . . .
H6A H 0.665712 0.993836 0.138908 0.060 Uiso 1 1 calc R U . . .
H6B H 0.794578 1.024723 0.113330 0.060 Uiso 1 1 calc R U . . .
H6C H 0.778182 1.034277 0.185569 0.060 Uiso 1 1 calc R U . . .
C7 C 0.9377(3) 0.9289(2) 0.17658(14) 0.0384(7) Uani 1 1 d . . . . .
H7A H 0.956273 0.960819 0.215313 0.058 Uiso 1 1 calc R U . . .
H7B H 0.979936 0.956178 0.143680 0.058 Uiso 1 1 calc R U . . .
H7C H 0.965902 0.876650 0.182120 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7616(3) 0.99427(17) 0.37027(13) 0.0343(6) Uani 1 1 d . . . . .
C9 C 0.9024(3) 1.0019(2) 0.37832(15) 0.0421(8) Uani 1 1 d . . . . .
H9A H 0.928135 0.953023 0.395516 0.063 Uiso 1 1 calc R U . . .
H9B H 0.934182 1.047282 0.406553 0.063 Uiso 1 1 calc R U . . .
H9C H 0.934790 1.010257 0.338025 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7208(4) 1.06884(19) 0.33896(16) 0.0448(8) Uani 1 1 d . . . . .
H10A H 0.757727 1.075647 0.299656 0.067 Uiso 1 1 calc R U . . .
H10B H 0.747811 1.115923 0.366225 0.067 Uiso 1 1 calc R U . . .
H10C H 0.630988 1.062236 0.331162 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7172(3) 0.99771(19) 0.43546(14) 0.0410(8) Uani 1 1 d . . . . .
H11A H 0.627480 0.995683 0.432104 0.062 Uiso 1 1 calc R U . . .
H11B H 0.754700 1.047385 0.457235 0.062 Uiso 1 1 calc R U . . .
H11C H 0.741142 0.952260 0.458569 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6213(2) 0.75610(16) 0.15645(12) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.5118(3) 0.76032(18) 0.11910(12) 0.0310(6) Uani 1 1 d D U . . .
C14 C 0.4661(3) 0.69616(18) 0.07866(13) 0.0334(6) Uani 1 1 d . . . . .
H14 H 0.392310 0.698309 0.052927 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5263(3) 0.62945(18) 0.07530(13) 0.0363(7) Uani 1 1 d . . . . .
H15 H 0.490820 0.584634 0.049756 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6382(3) 0.62825(17) 0.10925(13) 0.0343(6) Uani 1 1 d . . . . .
H16 H 0.681024 0.583357 0.105023 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6899(3) 0.69162(16) 0.14974(12) 0.0293(6) Uani 1 1 d . . . . .
C19 C 0.4208(3) 0.8618(2) 0.05286(14) 0.0385(6) Uani 1 1 d D U . . .
H19A H 0.353472 0.821976 0.033894 0.046 Uiso 0.778(7) 1 calc R U P A 1
H19B H 0.492617 0.859699 0.028700 0.046 Uiso 0.778(7) 1 calc R U P A 1
H19C H 0.502468 0.863824 0.036741 0.046 Uiso 0.222(7) 1 calc R U P A 2
H19D H 0.362634 0.824520 0.025216 0.046 Uiso 0.222(7) 1 calc R U P A 2
C20 C 0.3801(3) 0.9441(2) 0.04832(15) 0.0417(7) Uani 1 1 d D . . . .
H20A H 0.373415 0.958848 0.004893 0.063 Uiso 1 1 calc R U . . .
H20B H 0.440725 0.982922 0.072314 0.063 Uiso 1 1 calc R U . . .
H20C H 0.299981 0.943705 0.064837 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8170(3) 0.69425(17) 0.18333(13) 0.0315(6) Uani 1 1 d . . . . .
H23 H 0.854371 0.751289 0.186834 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9037(3) 0.6476(2) 0.14817(15) 0.0425(7) Uani 1 1 d . . . . .
H24A H 0.984220 0.651497 0.173020 0.051 Uiso 1 1 calc R U . . .
H24B H 0.868932 0.590718 0.144797 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9249(4) 0.6761(3) 0.08368(17) 0.0538(9) Uani 1 1 d . . . . .
H25A H 0.846151 0.671340 0.058214 0.081 Uiso 1 1 calc R U . . .
H25B H 0.980128 0.643341 0.064799 0.081 Uiso 1 1 calc R U . . .
H25C H 0.962174 0.731854 0.086443 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8129(3) 0.66407(19) 0.24941(14) 0.0362(6) Uani 1 1 d D . . . .
H26A H 0.736200 0.676298 0.266137 0.043 Uiso 0.52(4) 1 calc R U P B 1
H26B H 0.812079 0.605524 0.248361 0.043 Uiso 0.52(4) 1 calc R U P B 1
H26C H 0.758344 0.695157 0.271345 0.043 Uiso 0.48(4) 1 calc R U P B 2
H26D H 0.774095 0.607949 0.246537 0.043 Uiso 0.48(4) 1 calc R U P B 2
C28 C 0.5932(3) 0.84191(15) 0.40341(12) 0.0271(6) Uani 1 1 d . . . . .
C29 C 0.4791(3) 0.86678(16) 0.41562(12) 0.0294(6) Uani 1 1 d . . . . .
C30 C 0.4329(3) 0.84597(17) 0.47183(13) 0.0320(6) Uani 1 1 d . . . . .
H30 H 0.356084 0.861609 0.480603 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4951(3) 0.80339(18) 0.51513(13) 0.0354(7) Uani 1 1 d . . . . .
H31 H 0.461701 0.790357 0.553026 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6064(3) 0.78013(18) 0.50248(13) 0.0346(6) Uani 1 1 d . . . . .
H32 H 0.649374 0.751091 0.532213 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6573(3) 0.79821(16) 0.44715(13) 0.0295(6) Uani 1 1 d . . . . .
C37 C 0.3537(3) 0.9819(2) 0.40619(14) 0.0399(7) Uani 1 1 d D . . . .
H37C H 0.274883 0.953392 0.417180 0.048 Uiso 0.482(9) 1 calc R U P C 2
H37D H 0.401681 1.002708 0.445200 0.048 Uiso 0.482(9) 1 calc R U P C 2
H37A H 0.279383 0.962436 0.426709 0.048 Uiso 0.518(9) 1 calc R U P C 1
H37B H 0.419884 1.000738 0.439036 0.048 Uiso 0.518(9) 1 calc R U P C 1
C38 C 0.3264(4) 1.0519(2) 0.36731(16) 0.0475(8) Uani 1 1 d D . . . .
H38A H 0.265673 1.033211 0.332613 0.071 Uiso 1 1 calc R U . . .
H38B H 0.402215 1.076319 0.351335 0.071 Uiso 1 1 calc R U . . .
H38C H 0.293530 1.091279 0.392872 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7817(3) 0.77065(19) 0.43772(14) 0.0364(7) Uani 1 1 d . . . . .
H39 H 0.800511 0.781242 0.394222 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7813(3) 0.6810(2) 0.44796(14) 0.0397(7) Uani 1 1 d . . . . .
H40A H 0.862761 0.666182 0.439723 0.048 Uiso 1 1 calc R U . . .
H40B H 0.770248 0.671091 0.492005 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6839(3) 0.6274(2) 0.40855(14) 0.0402(7) Uani 1 1 d . . . . .
H41A H 0.692767 0.637221 0.364764 0.060 Uiso 1 1 calc R U . . .
H41B H 0.602451 0.638502 0.418591 0.060 Uiso 1 1 calc R U . . .
H41C H 0.692987 0.571700 0.416620 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8845(3) 0.8178(2) 0.48217(18) 0.0483(8) Uani 1 1 d . . . . .
H42A H 0.877285 0.875358 0.479554 0.058 Uiso 1 1 calc R U . . .
H42B H 0.872035 0.802535 0.525102 0.058 Uiso 1 1 calc R U . . .
C43 C 1.0135(4) 0.8042(3) 0.4686(3) 0.0843(18) Uani 1 1 d . . . . .
H43A H 1.023308 0.812679 0.424691 0.126 Uiso 1 1 calc R U . . .
H43B H 1.026503 0.749490 0.478221 0.126 Uiso 1 1 calc R U . . .
H43C H 1.073763 0.841614 0.494017 0.126 Uiso 1 1 calc R U . . .
C44 C 0.2479(2) 0.45127(16) 0.23068(12) 0.0252(5) Uani 1 1 d . . . . .
C45 C 0.1991(2) 0.37724(16) 0.24871(11) 0.0262(5) Uani 1 1 d . . . . .
H45 H 0.217047 0.371395 0.291846 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1274(2) 0.30536(15) 0.21953(12) 0.0247(5) Uani 1 1 d . . . . .
C47 C 0.2175(3) 0.48600(17) 0.16736(12) 0.0292(6) Uani 1 1 d . . . . .
C48 C 0.2631(3) 0.57469(18) 0.16488(13) 0.0346(6) Uani 1 1 d . . . . .
H48A H 0.353049 0.583030 0.171928 0.052 Uiso 1 1 calc R U . . .
H48B H 0.228003 0.604072 0.196991 0.052 Uiso 1 1 calc R U . . .
H48C H 0.237624 0.593895 0.124141 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2796(3) 0.44233(18) 0.11793(13) 0.0354(7) Uani 1 1 d . . . . .
H49A H 0.368861 0.449793 0.128251 0.053 Uiso 1 1 calc R U . . .
H49B H 0.260370 0.464082 0.077319 0.053 Uiso 1 1 calc R U . . .
H49C H 0.249032 0.385379 0.116802 0.053 Uiso 1 1 calc R U . . .
C50 C 0.0785(3) 0.47727(18) 0.15196(14) 0.0346(6) Uani 1 1 d . . . . .
H50A H 0.044943 0.420863 0.151848 0.052 Uiso 1 1 calc R U . . .
H50B H 0.059757 0.498289 0.111031 0.052 Uiso 1 1 calc R U . . .
H50C H 0.041388 0.507055 0.183104 0.052 Uiso 1 1 calc R U . . .
C51 C 0.0762(3) 0.24734(16) 0.26907(12) 0.0279(6) Uani 1 1 d . . . . .
C52 C -0.0001(3) 0.17057(16) 0.24233(13) 0.0299(6) Uani 1 1 d . . . . .
H52A H -0.067894 0.183727 0.213686 0.045 Uiso 1 1 calc R U . . .
H52B H -0.033438 0.139761 0.276037 0.045 Uiso 1 1 calc R U . . .
H52C H 0.052116 0.138998 0.220141 0.045 Uiso 1 1 calc R U . . .
C53 C 0.1817(3) 0.22332(19) 0.31310(14) 0.0379(7) Uani 1 1 d . . . . .
H53A H 0.241795 0.201647 0.288857 0.057 Uiso 1 1 calc R U . . .
H53B H 0.148642 0.182814 0.340765 0.057 Uiso 1 1 calc R U . . .
H53C H 0.221893 0.270202 0.337689 0.057 Uiso 1 1 calc R U . . .
C54 C -0.0103(3) 0.29155(18) 0.30600(14) 0.0379(7) Uani 1 1 d . . . . .
H54A H 0.035318 0.340723 0.325172 0.057 Uiso 1 1 calc R U . . .
H54B H -0.042026 0.257358 0.338266 0.057 Uiso 1 1 calc R U . . .
H54C H -0.079120 0.304601 0.277955 0.057 Uiso 1 1 calc R U . . .
C55 C 0.3659(2) 0.47150(15) 0.32939(12) 0.0259(5) Uani 1 1 d . . . . .
C56 C 0.3019(3) 0.48363(16) 0.38214(12) 0.0280(6) Uani 1 1 d . . . . .
C57 C 0.3500(3) 0.46035(18) 0.43907(13) 0.0317(6) Uani 1 1 d . . . . .
H57 H 0.308111 0.468700 0.474683 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4572(3) 0.42529(18) 0.44543(13) 0.0327(6) Uani 1 1 d . . . . .
H58 H 0.488328 0.409863 0.484907 0.039 Uiso 1 1 calc R U . . .
C59 C 0.5186(3) 0.41290(17) 0.39368(13) 0.0318(6) Uani 1 1 d . . . . .
H59 H 0.592704 0.389340 0.398122 0.038 Uiso 1 1 calc R U . . .
C60 C 0.4738(3) 0.43438(16) 0.33514(12) 0.0285(6) Uani 1 1 d . . . . .
C61 C 0.1807(3) 0.51843(18) 0.37604(13) 0.0310(6) Uani 1 1 d . . . . .
H61 H 0.145037 0.507908 0.332192 0.037 Uiso 1 1 calc R U . . .
C62 C 0.0873(3) 0.47618(19) 0.41727(13) 0.0336(6) Uani 1 1 d . . . . .
H62A H 0.091188 0.418108 0.414612 0.040 Uiso 1 1 calc R U . . .
H62B H 0.110492 0.494638 0.460847 0.040 Uiso 1 1 calc R U . . .
C63 C -0.0445(3) 0.4918(2) 0.39870(16) 0.0454(8) Uani 1 1 d . . . . .
H63A H -0.064029 0.480745 0.354165 0.068 Uiso 1 1 calc R U . . .
H63B H -0.052508 0.547650 0.408501 0.068 Uiso 1 1 calc R U . . .
H63C H -0.101399 0.457150 0.421541 0.068 Uiso 1 1 calc R U . . .
C64 C 0.1975(3) 0.60922(19) 0.38770(15) 0.0380(7) Uani 1 1 d . . . . .
H64A H 0.252937 0.633553 0.357893 0.046 Uiso 1 1 calc R U . . .
H64B H 0.116708 0.628395 0.378591 0.046 Uiso 1 1 calc R U . . .
C65 C 0.2485(4) 0.6392(2) 0.4519(2) 0.0599(11) Uani 1 1 d . . . . .
H65A H 0.251748 0.697293 0.454781 0.090 Uiso 1 1 calc R U . . .
H65B H 0.331502 0.624574 0.460523 0.090 Uiso 1 1 calc R U . . .
H65C H 0.195326 0.615250 0.482196 0.090 Uiso 1 1 calc R U . . .
C66 C 0.5398(3) 0.41593(17) 0.27843(13) 0.0294(6) Uani 1 1 d . . . . .
H66 H 0.505369 0.446796 0.243846 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5124(3) 0.32710(18) 0.25779(14) 0.0345(6) Uani 1 1 d . . . . .
H67A H 0.422017 0.312710 0.251978 0.041 Uiso 1 1 calc R U . . .
H67B H 0.544281 0.320409 0.216983 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5652(4) 0.26858(19) 0.30122(16) 0.0445(8) Uani 1 1 d . . . . .
H68A H 0.551676 0.215192 0.281380 0.067 Uiso 1 1 calc R U . . .
H68B H 0.524393 0.267938 0.339597 0.067 Uiso 1 1 calc R U . . .
H68C H 0.653599 0.284821 0.310712 0.067 Uiso 1 1 calc R U . . .
C69 C 0.6780(3) 0.44528(18) 0.28841(14) 0.0337(6) Uani 1 1 d . . . . .
H69A H 0.689369 0.501890 0.302776 0.040 Uiso 1 1 calc R U . . .
H69B H 0.715748 0.414472 0.321449 0.040 Uiso 1 1 calc R U . . .
C70 C 0.7446(3) 0.43745(19) 0.23046(15) 0.0384(7) Uani 1 1 d . . . . .
H70A H 0.702480 0.463032 0.196242 0.058 Uiso 1 1 calc R U . . .
H70B H 0.744783 0.380953 0.219576 0.058 Uiso 1 1 calc R U . . .
H70C H 0.829524 0.463341 0.238236 0.058 Uiso 1 1 calc R U . . .
C71 C 0.0559(2) 0.22725(15) 0.12298(12) 0.0244(5) Uani 1 1 d . . . . .
C72 C -0.0621(2) 0.22764(17) 0.09200(12) 0.0271(5) Uani 1 1 d . . . . .
C73 C -0.1079(3) 0.16651(17) 0.04899(13) 0.0301(6) Uani 1 1 d . . . . .
H73 H -0.188125 0.166262 0.028858 0.036 Uiso 1 1 calc R U . . .
C74 C -0.0400(3) 0.10581(17) 0.03457(13) 0.0319(6) Uani 1 1 d . . . . .
H74 H -0.072554 0.064934 0.004714 0.038 Uiso 1 1 calc R U . . .
C75 C 0.0754(3) 0.10626(17) 0.06446(12) 0.0292(6) Uani 1 1 d . . . . .
H75 H 0.121953 0.064655 0.054950 0.035 Uiso 1 1 calc R U . . .
C76 C 0.1269(2) 0.16559(16) 0.10830(12) 0.0270(6) Uani 1 1 d . . . . .
C77 C -0.1392(3) 0.29587(17) 0.10100(13) 0.0299(6) Uani 1 1 d . . . . .
H77 H -0.104934 0.326094 0.140155 0.036 Uiso 1 1 calc R U . . .
C78 C -0.2760(3) 0.26793(18) 0.10688(14) 0.0334(6) Uani 1 1 d . . . . .
H78A H -0.318288 0.315294 0.113532 0.040 Uiso 1 1 calc R U . . .
H78B H -0.312686 0.241192 0.067295 0.040 Uiso 1 1 calc R U . . .
C79 C -0.3001(3) 0.21166(19) 0.15863(15) 0.0378(7) Uani 1 1 d . . . . .
H79A H -0.268512 0.161405 0.149652 0.057 Uiso 1 1 calc R U . . .
H79B H -0.388789 0.201352 0.162147 0.057 Uiso 1 1 calc R U . . .
H79C H -0.258637 0.235717 0.197662 0.057 Uiso 1 1 calc R U . . .
C80 C -0.1228(3) 0.35258(19) 0.04741(13) 0.0354(6) Uani 1 1 d . . . . .
H80A H -0.033867 0.370163 0.046128 0.043 Uiso 1 1 calc R U . . .
H80B H -0.152402 0.322516 0.008130 0.043 Uiso 1 1 calc R U . . .
C81 C -0.1895(3) 0.4267(2) 0.05064(15) 0.0404(7) Uani 1 1 d . . . . .
H81A H -0.164745 0.462634 0.017987 0.061 Uiso 1 1 calc R U . . .
H81B H -0.167772 0.454170 0.091126 0.061 Uiso 1 1 calc R U . . .
H81C H -0.278535 0.410700 0.044856 0.061 Uiso 1 1 calc R U . . .
C82 C 0.2575(3) 0.16186(16) 0.13624(13) 0.0291(6) Uani 1 1 d . . . . .
H82 H 0.280500 0.207074 0.167283 0.035 Uiso 1 1 calc R U . . .
C83 C 0.3473(3) 0.17123(18) 0.08531(14) 0.0338(6) Uani 1 1 d . . . . .
H83A H 0.430960 0.164975 0.103658 0.041 Uiso 1 1 calc R U . . .
H83B H 0.322627 0.128295 0.053200 0.041 Uiso 1 1 calc R U . . .
C84 C 0.3507(3) 0.2509(2) 0.05517(17) 0.0463(8) Uani 1 1 d . . . . .
H84A H 0.406568 0.252879 0.022320 0.069 Uiso 1 1 calc R U . . .
H84B H 0.379814 0.293581 0.086251 0.069 Uiso 1 1 calc R U . . .
H84C H 0.267915 0.257816 0.037392 0.069 Uiso 1 1 calc R U . . .
C85 C 0.2680(3) 0.08267(17) 0.16972(13) 0.0314(6) Uani 1 1 d . . . . .
H85A H 0.207317 0.077155 0.200914 0.038 Uiso 1 1 calc R U . . .
H85B H 0.245730 0.037816 0.139031 0.038 Uiso 1 1 calc R U . . .
C86 C 0.3938(3) 0.07569(19) 0.20165(15) 0.0381(7) Uani 1 1 d . . . . .
H86A H 0.453347 0.074965 0.170650 0.057 Uiso 1 1 calc R U . . .
H86B H 0.390669 0.026289 0.224347 0.057 Uiso 1 1 calc R U . . .
H86C H 0.419035 0.121305 0.230619 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4549(4) 0.8391(3) 0.1188(2) 0.0328(10) Uani 0.778(7) 1 d D U P A 1
H18 H 0.520155 0.881503 0.137345 0.039 Uiso 0.778(7) 1 calc R U P A 1
C21 C 0.3438(4) 0.8387(3) 0.15815(17) 0.0330(9) Uani 0.778(7) 1 d D U P A 1
H21A H 0.367446 0.818975 0.199491 0.040 Uiso 0.778(7) 1 calc R U P A 1
H21B H 0.326909 0.894307 0.164123 0.040 Uiso 0.778(7) 1 calc R U P A 1
C22 C 0.2254(4) 0.7887(2) 0.13139(19) 0.0379(11) Uani 0.778(7) 1 d D . P A 1
H22A H 0.192191 0.813418 0.094297 0.057 Uiso 0.778(7) 1 calc R U P A 1
H22B H 0.165187 0.785551 0.162219 0.057 Uiso 0.778(7) 1 calc R U P A 1
H22C H 0.242604 0.734972 0.120421 0.057 Uiso 0.778(7) 1 calc R U P A 1
C27 C 0.9240(9) 0.7029(13) 0.2921(5) 0.042(3) Uani 0.52(4) 1 d D . P B 1
H27A H 1.000015 0.691901 0.275032 0.063 Uiso 0.52(4) 1 calc R U P B 1
H27B H 0.920752 0.680904 0.333322 0.063 Uiso 0.52(4) 1 calc R U P B 1
H27C H 0.922243 0.760535 0.295078 0.063 Uiso 0.52(4) 1 calc R U P B 1
C34 C 0.3933(10) 0.9113(8) 0.3694(7) 0.032(3) Uani 0.518(9) 1 d D . P C 1
H34 H 0.442668 0.933133 0.335741 0.038 Uiso 0.518(9) 1 calc R U P C 1
C35 C 0.2872(7) 0.8503(4) 0.3403(3) 0.0331(15) Uani 0.518(9) 1 d D U P C 1
H35A H 0.322353 0.808891 0.317030 0.040 Uiso 0.518(9) 1 calc R U P C 1
H35B H 0.244370 0.823881 0.373934 0.040 Uiso 0.518(9) 1 calc R U P C 1
C36 C 0.1938(6) 0.8846(4) 0.2973(3) 0.0392(17) Uani 0.518(9) 1 d D U P C 1
H36A H 0.236004 0.915702 0.266160 0.059 Uiso 0.518(9) 1 calc R U P C 1
H36B H 0.148574 0.919156 0.321067 0.059 Uiso 0.518(9) 1 calc R U P C 1
H36C H 0.136229 0.841201 0.276586 0.059 Uiso 0.518(9) 1 calc R U P C 1
C18A C 0.4298(15) 0.8256(11) 0.1198(7) 0.0331(16) Uani 0.222(7) 1 d D U P A 2
H18A H 0.473327 0.868839 0.148838 0.040 Uiso 0.222(7) 1 calc R U P A 2
C21A C 0.3132(12) 0.7892(9) 0.1505(6) 0.0345(18) Uani 0.222(7) 1 d D U P A 2
H21C H 0.274264 0.741060 0.126176 0.041 Uiso 0.222(7) 1 calc R U P A 2
H21D H 0.338426 0.772875 0.192710 0.041 Uiso 0.222(7) 1 calc R U P A 2
C22A C 0.2203(13) 0.8474(9) 0.1544(8) 0.043(4) Uani 0.222(7) 1 d D . P A 2
H22D H 0.185536 0.857466 0.112656 0.064 Uiso 0.222(7) 1 calc R U P A 2
H22E H 0.260770 0.897586 0.174373 0.064 Uiso 0.222(7) 1 calc R U P A 2
H22F H 0.154297 0.824962 0.178797 0.064 Uiso 0.222(7) 1 calc R U P A 2
C27A C 0.9331(10) 0.6679(16) 0.2886(6) 0.049(4) Uani 0.48(4) 1 d D . P B 2
H27D H 0.985059 0.632370 0.270327 0.074 Uiso 0.48(4) 1 calc R U P B 2
H27E H 0.917768 0.651185 0.330467 0.074 Uiso 0.48(4) 1 calc R U P B 2
H27F H 0.974919 0.722618 0.290718 0.074 Uiso 0.48(4) 1 calc R U P B 2
C34A C 0.4265(11) 0.9205(10) 0.3744(8) 0.031(3) Uani 0.482(9) 1 d D U P C 2
H34A H 0.495880 0.951891 0.355513 0.038 Uiso 0.482(9) 1 calc R U P C 2
C35A C 0.3378(7) 0.8794(4) 0.3207(3) 0.0383(18) Uani 0.482(9) 1 d D U P C 2
H35C H 0.311978 0.920777 0.292769 0.046 Uiso 0.482(9) 1 calc R U P C 2
H35D H 0.383121 0.844185 0.296670 0.046 Uiso 0.482(9) 1 calc R U P C 2
C36A C 0.2246(10) 0.8309(6) 0.3400(5) 0.063(3) Uani 0.482(9) 1 d D U P C 2
H36D H 0.183938 0.797500 0.304720 0.094 Uiso 0.482(9) 1 calc R U P C 2
H36E H 0.168211 0.866555 0.353997 0.094 Uiso 0.482(9) 1 calc R U P C 2
H36F H 0.247816 0.796915 0.373811 0.094 Uiso 0.482(9) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 2.8623(12) . ?
Mg1 N1 2.060(2) . ?
Mg1 N2 2.065(2) . ?
Mg2 N3 2.025(2) . ?
N1 C1 1.316(3) . ?
N1 C12 1.442(3) . ?
N2 C3 1.324(3) . ?
N2 C28 1.444(3) . ?
N3 C44 1.366(3) . ?
N3 C55 1.434(4) . ?
N4 C46 1.284(3) . ?
N4 C71 1.409(3) . ?
C1 C2 1.414(4) . ?
C1 C4 1.563(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(4) . ?
C3 C8 1.576(4) . ?
C4 C5 1.539(4) . ?
C4 C6 1.541(5) . ?
C4 C7 1.540(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.533(5) . ?
C8 C10 1.546(5) . ?
C8 C11 1.539(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.404(4) . ?
C12 C17 1.414(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.542(6) . ?
C13 C18A 1.511(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(4) . ?
C17 C23 1.514(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.520(5) . ?
C19 C18 1.519(6) . ?
C19 C18A 1.591(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.550(4) . ?
C23 C26 1.537(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.535(9) . ?
C26 C27A 1.503(10) . ?
C28 C29 1.417(4) . ?
C28 C33 1.413(4) . ?
C29 C30 1.399(4) . ?
C29 C34 1.586(16) . ?
C29 C34A 1.43(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 C39 1.529(4) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.517(5) . ?
C37 C34 1.549(10) . ?
C37 C34A 1.570(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.540(5) . ?
C39 C42 1.548(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.504(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.381(4) . ?
C44 C47 1.535(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.463(4) . ?
C46 C51 1.568(4) . ?
C47 C48 1.527(4) . ?
C47 C49 1.543(4) . ?
C47 C50 1.526(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.528(4) . ?
C51 C53 1.540(4) . ?
C51 C54 1.546(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.419(4) . ?
C55 C60 1.409(4) . ?
C56 C57 1.387(4) . ?
C56 C61 1.521(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(4) . ?
C60 C66 1.528(4) . ?
C61 H61 1.0000 . ?
C61 C62 1.542(4) . ?
C61 C64 1.537(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.529(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.507(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.544(4) . ?
C66 C69 1.534(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.518(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.521(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.410(4) . ?
C71 C76 1.426(4) . ?
C72 C73 1.391(4) . ?
C72 C77 1.535(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.397(4) . ?
C76 C82 1.520(4) . ?
C77 H77 1.0000 . ?
C77 C78 1.538(4) . ?
C77 C80 1.535(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.511(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.534(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.544(4) . ?
C82 C85 1.554(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.511(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.513(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C21 1.551(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.539(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18A H18A 1.0000 . ?
C18A C21A 1.563(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.512(13) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.546(11) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.501(11) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 Mg2 122.40(7) . . ?
N1 Mg1 N2 94.62(9) . . ?
N2 Mg1 Mg2 142.92(7) . . ?
N3 Mg2 Mg1 170.37(9) . . ?
C1 N1 Mg1 124.00(17) . . ?
C1 N1 C12 129.2(2) . . ?
C12 N1 Mg1 106.81(15) . . ?
C3 N2 Mg1 122.62(18) . . ?
C3 N2 C28 126.8(2) . . ?
C28 N2 Mg1 110.47(16) . . ?
C44 N3 Mg2 136.21(19) . . ?
C44 N3 C55 117.9(2) . . ?
C55 N3 Mg2 105.68(16) . . ?
C46 N4 C71 132.3(2) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 C4 126.1(2) . . ?
C2 C1 C4 112.1(2) . . ?
C1 C2 H2 112.9 . . ?
C3 C2 C1 134.1(3) . . ?
C3 C2 H2 112.9 . . ?
N2 C3 C2 122.8(2) . . ?
N2 C3 C8 126.1(2) . . ?
C2 C3 C8 111.1(2) . . ?
C5 C4 C1 116.4(2) . . ?
C5 C4 C6 106.3(3) . . ?
C5 C4 C7 106.7(2) . . ?
C6 C4 C1 108.3(2) . . ?
C7 C4 C1 109.8(2) . . ?
C7 C4 C6 109.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 108.9(2) . . ?
C9 C8 C10 109.5(3) . . ?
C9 C8 C11 107.1(3) . . ?
C10 C8 C3 109.0(3) . . ?
C11 C8 C3 117.3(2) . . ?
C11 C8 C10 104.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.6(2) . . ?
C13 C12 C17 121.1(2) . . ?
C17 C12 N1 118.6(3) . . ?
C12 C13 C18 118.8(3) . . ?
C12 C13 C18A 127.4(8) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C18 122.3(3) . . ?
C14 C13 C18A 114.0(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C23 120.2(2) . . ?
C16 C17 C12 117.5(3) . . ?
C16 C17 C23 122.2(3) . . ?
H19A C19 H19B 107.7 . . ?
H19C C19 H19D 107.3 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C20 C19 H19C 108.1 . . ?
C20 C19 H19D 108.1 . . ?
C20 C19 C18A 116.8(7) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.6(3) . . ?
C18A C19 H19C 108.1 . . ?
C18A C19 H19D 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C23 H23 107.3 . . ?
C17 C23 C24 113.2(2) . . ?
C17 C23 C26 112.3(2) . . ?
C24 C23 H23 107.3 . . ?
C26 C23 H23 107.3 . . ?
C26 C23 C24 109.2(3) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 114.9(3) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
C23 C26 H26C 108.0 . . ?
C23 C26 H26D 108.0 . . ?
H26A C26 H26B 108.0 . . ?
H26C C26 H26D 107.2 . . ?
C27 C26 C23 111.3(5) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C27A C26 C23 117.3(5) . . ?
C27A C26 H26C 108.0 . . ?
C27A C26 H26D 108.0 . . ?
C29 C28 N2 119.3(3) . . ?
C33 C28 N2 120.0(2) . . ?
C33 C28 C29 120.5(2) . . ?
C28 C29 C34 126.1(5) . . ?
C28 C29 C34A 118.5(6) . . ?
C30 C29 C28 117.7(3) . . ?
C30 C29 C34 116.1(5) . . ?
C30 C29 C34A 123.3(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C39 123.5(2) . . ?
C32 C33 C28 118.8(3) . . ?
C32 C33 C39 117.7(3) . . ?
H37C C37 H37D 107.5 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37C 108.5 . . ?
C38 C37 H37D 108.5 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C38 C37 C34 114.5(7) . . ?
C38 C37 C34A 115.1(8) . . ?
C34 C37 H37A 108.6 . . ?
C34 C37 H37B 108.6 . . ?
C34A C37 H37C 108.5 . . ?
C34A C37 H37D 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 108.4 . . ?
C33 C39 C40 112.1(2) . . ?
C33 C39 C42 110.5(2) . . ?
C40 C39 H39 108.4 . . ?
C40 C39 C42 109.0(3) . . ?
C42 C39 H39 108.4 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 C39 115.0(3) . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
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 . . ?
C39 C42 H42A 108.8 . . ?
C39 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C39 113.8(3) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C45 120.5(2) . . ?
N3 C44 C47 114.5(2) . . ?
C45 C44 C47 124.9(2) . . ?
C44 C45 H45 111.3 . . ?
C44 C45 C46 137.4(2) . . ?
C46 C45 H45 111.3 . . ?
N4 C46 C45 122.6(2) . . ?
N4 C46 C51 126.0(2) . . ?
C45 C46 C51 111.4(2) . . ?
C44 C47 C49 109.0(2) . . ?
C48 C47 C44 113.3(2) . . ?
C48 C47 C49 107.3(2) . . ?
C50 C47 C44 109.9(2) . . ?
C50 C47 C48 106.4(2) . . ?
C50 C47 C49 110.9(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C46 114.7(2) . . ?
C52 C51 C53 107.3(2) . . ?
C52 C51 C54 106.4(2) . . ?
C53 C51 C46 110.8(2) . . ?
C53 C51 C54 110.0(2) . . ?
C54 C51 C46 107.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N3 119.3(2) . . ?
C60 C55 N3 120.5(2) . . ?
C60 C55 C56 120.1(3) . . ?
C55 C56 C61 120.8(3) . . ?
C57 C56 C55 118.5(3) . . ?
C57 C56 C61 120.7(2) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.8(2) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C66 121.1(3) . . ?
C59 C60 C55 118.9(2) . . ?
C59 C60 C66 120.0(3) . . ?
C56 C61 H61 106.9 . . ?
C56 C61 C62 111.6(3) . . ?
C56 C61 C64 112.7(2) . . ?
C62 C61 H61 106.9 . . ?
C64 C61 H61 106.9 . . ?
C64 C61 C62 111.6(2) . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C61 112.7(3) . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 108.2 . . ?
C61 C64 H64B 108.2 . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 C61 116.3(3) . . ?
C65 C64 H64A 108.2 . . ?
C65 C64 H64B 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C66 H66 106.7 . . ?
C60 C66 C67 111.7(2) . . ?
C60 C66 C69 111.6(2) . . ?
C67 C66 H66 106.7 . . ?
C69 C66 H66 106.7 . . ?
C69 C66 C67 112.9(2) . . ?
C66 C67 H67A 108.2 . . ?
C66 C67 H67B 108.2 . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 C66 116.3(2) . . ?
C68 C67 H67A 108.2 . . ?
C68 C67 H67B 108.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 108.9 . . ?
C66 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 C66 113.4(2) . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C71 C72 120.3(2) . . ?
N4 C71 C76 119.6(2) . . ?
C72 C71 C76 119.4(2) . . ?
C71 C72 C77 122.4(2) . . ?
C73 C72 C71 119.1(2) . . ?
C73 C72 C77 118.4(3) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.1(3) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.5(2) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.5(3) . . ?
C76 C75 H75 118.8 . . ?
C71 C76 C82 123.8(2) . . ?
C75 C76 C71 118.4(3) . . ?
C75 C76 C82 117.8(2) . . ?
C72 C77 H77 107.7 . . ?
C72 C77 C78 113.9(2) . . ?
C72 C77 C80 108.4(2) . . ?
C78 C77 H77 107.7 . . ?
C80 C77 H77 107.7 . . ?
C80 C77 C78 111.2(3) . . ?
C77 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C79 C78 C77 114.6(3) . . ?
C79 C78 H78A 108.6 . . ?
C79 C78 H78B 108.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 108.4 . . ?
C77 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
C81 C80 C77 115.4(2) . . ?
C81 C80 H80A 108.4 . . ?
C81 C80 H80B 108.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76 C82 H82 108.4 . . ?
C76 C82 C83 110.0(2) . . ?
C76 C82 C85 111.3(2) . . ?
C83 C82 H82 108.4 . . ?
C83 C82 C85 110.3(2) . . ?
C85 C82 H82 108.4 . . ?
C82 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 C82 112.9(2) . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 108.6 . . ?
C82 C85 H85B 108.6 . . ?
H85A C85 H85B 107.5 . . ?
C86 C85 C82 114.8(2) . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C13 C18 H18 107.0 . . ?
C13 C18 C21 114.0(3) . . ?
C19 C18 C13 110.5(3) . . ?
C19 C18 H18 107.0 . . ?
C19 C18 C21 110.9(3) . . ?
C21 C18 H18 107.0 . . ?
C18 C21 H21A 108.3 . . ?
C18 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C18 115.7(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C34 H34 108.5 . . ?
C37 C34 C29 107.5(8) . . ?
C37 C34 H34 108.5 . . ?
C35 C34 C29 108.6(9) . . ?
C35 C34 C37 115.2(7) . . ?
C35 C34 H34 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 114.9(8) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C18A C19 108.3(9) . . ?
C13 C18A H18A 106.7 . . ?
C13 C18A C21A 105.5(10) . . ?
C19 C18A H18A 106.7 . . ?
C21A C18A C19 122.0(12) . . ?
C21A C18A H18A 106.7 . . ?
C18A C21A H21C 109.1 . . ?
C18A C21A H21D 109.1 . . ?
H21C C21A H21D 107.9 . . ?
C22A C21A C18A 112.3(12) . . ?
C22A C21A H21C 109.1 . . ?
C22A C21A H21D 109.1 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C34A C37 114.8(11) . . ?
C29 C34A H34A 107.1 . . ?
C29 C34A C35A 114.4(10) . . ?
C37 C34A H34A 107.1 . . ?
C35A C34A C37 106.0(8) . . ?
C35A C34A H34A 107.1 . . ?
C34A C35A H35C 108.5 . . ?
C34A C35A H35D 108.5 . . ?
H35C C35A H35D 107.5 . . ?
C36A C35A C34A 115.0(9) . . ?
C36A C35A H35C 108.5 . . ?
C36A C35A H35D 108.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N1 C1 C2 -0.5(4) . . . . ?
Mg1 N1 C1 C4 -178.7(2) . . . . ?
Mg1 N1 C12 C13 84.3(3) . . . . ?
Mg1 N1 C12 C17 -86.3(2) . . . . ?
Mg1 N2 C3 C2 -4.9(4) . . . . ?
Mg1 N2 C3 C8 174.1(2) . . . . ?
Mg1 N2 C28 C29 -85.3(3) . . . . ?
Mg1 N2 C28 C33 89.4(3) . . . . ?
Mg2 N3 C44 C45 -176.2(2) . . . . ?
Mg2 N3 C44 C47 0.3(4) . . . . ?
Mg2 N3 C55 C56 88.3(2) . . . . ?
Mg2 N3 C55 C60 -87.8(2) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
N1 C1 C4 C5 -0.3(4) . . . . ?
N1 C1 C4 C6 119.3(3) . . . . ?
N1 C1 C4 C7 -121.7(3) . . . . ?
N1 C12 C13 C14 -165.0(2) . . . . ?
N1 C12 C13 C18 22.1(4) . . . . ?
N1 C12 C13 C18A 10.9(7) . . . . ?
N1 C12 C17 C16 163.8(2) . . . . ?
N1 C12 C17 C23 -19.0(3) . . . . ?
N2 C3 C8 C9 118.9(3) . . . . ?
N2 C3 C8 C10 -121.7(3) . . . . ?
N2 C3 C8 C11 -2.9(5) . . . . ?
N2 C28 C29 C30 174.1(2) . . . . ?
N2 C28 C29 C34 -1.4(6) . . . . ?
N2 C28 C29 C34A -14.4(6) . . . . ?
N2 C28 C33 C32 -174.6(2) . . . . ?
N2 C28 C33 C39 6.5(4) . . . . ?
N3 C44 C45 C46 -172.5(3) . . . . ?
N3 C44 C47 C48 -8.4(3) . . . . ?
N3 C44 C47 C49 111.1(3) . . . . ?
N3 C44 C47 C50 -127.2(2) . . . . ?
N3 C55 C56 C57 -174.2(2) . . . . ?
N3 C55 C56 C61 8.1(4) . . . . ?
N3 C55 C60 C59 173.5(2) . . . . ?
N3 C55 C60 C66 -7.9(4) . . . . ?
N4 C46 C51 C52 -0.4(4) . . . . ?
N4 C46 C51 C53 121.3(3) . . . . ?
N4 C46 C51 C54 -118.5(3) . . . . ?
N4 C71 C72 C73 171.7(2) . . . . ?
N4 C71 C72 C77 -4.5(4) . . . . ?
N4 C71 C76 C75 -171.5(2) . . . . ?
N4 C71 C76 C82 6.6(4) . . . . ?
C1 N1 C12 C13 -96.6(3) . . . . ?
C1 N1 C12 C17 92.9(4) . . . . ?
C1 C2 C3 N2 4.1(6) . . . . ?
C1 C2 C3 C8 -175.0(3) . . . . ?
C2 C1 C4 C5 -178.7(3) . . . . ?
C2 C1 C4 C6 -59.1(3) . . . . ?
C2 C1 C4 C7 59.9(3) . . . . ?
C2 C3 C8 C9 -62.1(3) . . . . ?
C2 C3 C8 C10 57.4(3) . . . . ?
C2 C3 C8 C11 176.1(3) . . . . ?
C3 N2 C28 C29 91.7(4) . . . . ?
C3 N2 C28 C33 -93.7(3) . . . . ?
C4 C1 C2 C3 177.5(3) . . . . ?
C12 N1 C1 C2 -179.6(3) . . . . ?
C12 N1 C1 C4 2.3(5) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C18 C19 132.2(3) . . . . ?
C12 C13 C18 C21 -102.2(4) . . . . ?
C12 C13 C18A C19 120.9(9) . . . . ?
C12 C13 C18A C21A -107.0(12) . . . . ?
C12 C17 C23 C24 -149.6(3) . . . . ?
C12 C17 C23 C26 86.2(3) . . . . ?
C13 C12 C17 C16 -6.6(4) . . . . ?
C13 C12 C17 C23 170.6(2) . . . . ?
C13 C14 C15 C16 -4.7(4) . . . . ?
C13 C18 C21 C22 -72.3(5) . . . . ?
C13 C18A C21A C22A -179.6(12) . . . . ?
C14 C13 C18 C19 -40.5(4) . . . . ?
C14 C13 C18 C21 85.1(4) . . . . ?
C14 C13 C18A C19 -63.1(11) . . . . ?
C14 C13 C18A C21A 69.0(11) . . . . ?
C14 C15 C16 C17 3.3(4) . . . . ?
C15 C16 C17 C12 2.2(4) . . . . ?
C15 C16 C17 C23 -174.9(3) . . . . ?
C16 C17 C23 C24 27.4(4) . . . . ?
C16 C17 C23 C26 -96.7(3) . . . . ?
C17 C12 C13 C14 5.4(4) . . . . ?
C17 C12 C13 C18 -167.6(3) . . . . ?
C17 C12 C13 C18A -178.8(7) . . . . ?
C17 C23 C24 C25 58.9(4) . . . . ?
C17 C23 C26 C27 -152.0(9) . . . . ?
C17 C23 C26 C27A -176.8(12) . . . . ?
C19 C18 C21 C22 53.1(5) . . . . ?
C19 C18A C21A C22A -55.8(19) . . . . ?
C20 C19 C18 C13 -172.2(3) . . . . ?
C20 C19 C18 C21 60.4(4) . . . . ?
C20 C19 C18A C13 -160.2(8) . . . . ?
C20 C19 C18A C21A 77.2(16) . . . . ?
C24 C23 C26 C27 81.6(9) . . . . ?
C24 C23 C26 C27A 56.8(12) . . . . ?
C26 C23 C24 C25 -175.2(3) . . . . ?
C28 N2 C3 C2 178.5(3) . . . . ?
C28 N2 C3 C8 -2.6(5) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C28 C29 C34 C37 -133.5(6) . . . . ?
C28 C29 C34 C35 101.2(8) . . . . ?
C28 C29 C34A C37 -145.7(7) . . . . ?
C28 C29 C34A C35A 91.5(10) . . . . ?
C28 C33 C39 C40 -128.3(3) . . . . ?
C28 C33 C39 C42 109.9(3) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C29 C28 C33 C39 -178.9(3) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C29 C34 C35 C36 177.2(6) . . . . ?
C29 C34A C35A C36A 63.3(11) . . . . ?
C30 C29 C34 C37 50.9(9) . . . . ?
C30 C29 C34 C35 -74.3(7) . . . . ?
C30 C29 C34A C37 25.3(12) . . . . ?
C30 C29 C34A C35A -97.5(8) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C31 C32 C33 C39 179.3(3) . . . . ?
C32 C33 C39 C40 52.9(4) . . . . ?
C32 C33 C39 C42 -69.0(4) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C33 C28 C29 C34 -176.0(5) . . . . ?
C33 C28 C29 C34A 171.0(5) . . . . ?
C33 C39 C40 C41 56.2(3) . . . . ?
C33 C39 C42 C43 -170.3(4) . . . . ?
C37 C34 C35 C36 56.7(13) . . . . ?
C37 C34A C35A C36A -64.2(14) . . . . ?
C38 C37 C34 C29 151.9(6) . . . . ?
C38 C37 C34 C35 -86.9(11) . . . . ?
C38 C37 C34A C29 164.7(7) . . . . ?
C38 C37 C34A C35A -68.1(12) . . . . ?
C40 C39 C42 C43 66.1(5) . . . . ?
C42 C39 C40 C41 178.9(3) . . . . ?
C44 N3 C55 C56 -95.6(3) . . . . ?
C44 N3 C55 C60 88.4(3) . . . . ?
C44 C45 C46 N4 12.9(5) . . . . ?
C44 C45 C46 C51 -167.4(3) . . . . ?
C45 C44 C47 C48 168.0(3) . . . . ?
C45 C44 C47 C49 -72.6(3) . . . . ?
C45 C44 C47 C50 49.1(3) . . . . ?
C45 C46 C51 C52 180.0(2) . . . . ?
C45 C46 C51 C53 -58.3(3) . . . . ?
C45 C46 C51 C54 61.9(3) . . . . ?
C46 N4 C71 C72 104.2(4) . . . . ?
C46 N4 C71 C76 -85.9(4) . . . . ?
C47 C44 C45 C46 11.4(5) . . . . ?
C55 N3 C44 C45 9.1(4) . . . . ?
C55 N3 C44 C47 -174.4(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C55 C56 C61 C62 139.3(3) . . . . ?
C55 C56 C61 C64 -94.2(3) . . . . ?
C55 C60 C66 C67 -102.1(3) . . . . ?
C55 C60 C66 C69 130.5(3) . . . . ?
C56 C55 C60 C59 -2.5(4) . . . . ?
C56 C55 C60 C66 176.1(2) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C56 C61 C62 C63 -163.1(2) . . . . ?
C56 C61 C64 C65 -64.0(4) . . . . ?
C57 C56 C61 C62 -38.3(4) . . . . ?
C57 C56 C61 C64 88.2(3) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C58 C59 C60 C55 1.9(4) . . . . ?
C58 C59 C60 C66 -176.7(3) . . . . ?
C59 C60 C66 C67 76.5(3) . . . . ?
C59 C60 C66 C69 -50.9(4) . . . . ?
C60 C55 C56 C57 1.9(4) . . . . ?
C60 C55 C56 C61 -175.8(2) . . . . ?
C60 C66 C67 C68 -68.3(3) . . . . ?
C60 C66 C69 C70 -172.8(3) . . . . ?
C61 C56 C57 C58 177.1(3) . . . . ?
C62 C61 C64 C65 62.4(4) . . . . ?
C64 C61 C62 C63 69.8(3) . . . . ?
C67 C66 C69 C70 60.4(3) . . . . ?
C69 C66 C67 C68 58.5(3) . . . . ?
C71 N4 C46 C45 173.8(3) . . . . ?
C71 N4 C46 C51 -5.8(5) . . . . ?
C71 C72 C73 C74 -1.4(4) . . . . ?
C71 C72 C77 C78 -137.7(3) . . . . ?
C71 C72 C77 C80 97.9(3) . . . . ?
C71 C76 C82 C83 -115.1(3) . . . . ?
C71 C76 C82 C85 122.4(3) . . . . ?
C72 C71 C76 C75 -1.5(4) . . . . ?
C72 C71 C76 C82 176.6(2) . . . . ?
C72 C73 C74 C75 0.7(4) . . . . ?
C72 C77 C78 C79 57.0(3) . . . . ?
C72 C77 C80 C81 -177.4(2) . . . . ?
C73 C72 C77 C78 46.1(3) . . . . ?
C73 C72 C77 C80 -78.3(3) . . . . ?
C73 C74 C75 C76 -0.5(4) . . . . ?
C74 C75 C76 C71 0.9(4) . . . . ?
C74 C75 C76 C82 -177.3(2) . . . . ?
C75 C76 C82 C83 63.0(3) . . . . ?
C75 C76 C82 C85 -59.5(3) . . . . ?
C76 C71 C72 C73 1.8(4) . . . . ?
C76 C71 C72 C77 -174.4(2) . . . . ?
C76 C82 C83 C84 62.6(3) . . . . ?
C76 C82 C85 C86 -177.1(2) . . . . ?
C77 C72 C73 C74 174.9(3) . . . . ?
C78 C77 C80 C81 56.6(3) . . . . ?
C80 C77 C78 C79 179.9(2) . . . . ?
C83 C82 C85 C86 60.5(3) . . . . ?
C85 C82 C83 C84 -174.3(3) . . . . ?
C18 C13 C14 C15 173.1(3) . . . . ?
C34 C29 C30 C31 176.7(5) . . . . ?
C18A C13 C14 C15 -176.0(6) . . . . ?
C34A C29 C30 C31 -170.3(6) . . . . ?

_olex2_date_sample_data_collection 2019-07-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.309
_oxdiff_exptl_absorpt_empirical_full_min 0.437
####################################################################### 
# 
# 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_hasj190708a
_database_code_depnum_ccdc_archive 'CCDC 2020203'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46.788 H77.577 Mg N2'
_chemical_formula_sum            'C46.79 H77.58 Mg N2'
_chemical_formula_weight         692.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46.8 H77.6 Mg N2'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1571(4)
_cell_length_b                   10.6195(3)
_cell_length_c                   21.6789(5)
_cell_angle_alpha                97.526(2)
_cell_angle_beta                 99.465(2)
_cell_angle_gamma                105.672(3)
_cell_volume                     2182.57(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8278
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7590
_cell_measurement_theta_min      4.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             769
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.1828
-6 -1 0 0.1521
0 3 11 0.1965
0 -3 -10 0.2054
-1 6 -7 0.1902
1 -1 -14 0.2306
-1 -1 14 0.1879
6 -3 -3 0.1885
0 3 12 0.1903
4 0 8 0.1975
-6 2 -4 0.1229
4 -4 -9 0.2140
-2 -1 -11 0.1663
6 1 -4 0.1845
6 -1 -9 0.1899
-6 -1 3 0.1694
2 -7 -1 0.1624
-1 6 -8 0.1864
-1 7 -6 0.1875
2 0 12 0.1701
5 -5 0 0.1951
6 0 0 0.1766
6 -2 -5 0.1765
6 -2 -7 0.1866
-6 0 3 0.1631
3 4 -8 0.1811
-1 -6 -1 0.1744
0 5 6 0.2100
0 6 -6 0.1835
0 7 -3 0.1936
1 -2 13 0.1855
-4 4 -8 0.1812
-5 -2 2 0.1699
-3 0 13 0.1921
4 -6 2 0.1930
-3 6 6 0.2552

_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.328
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9996 -0.0007 -0.9949 -0.0582 -0.3041 -0.0579
-6.0100 -0.5919 -0.0598 0.2324 0.9701 -0.0696
-0.1953 3.3508 10.6297 -0.0643 -0.2645 0.9623
-0.0255 -3.3292 -10.4950 0.0719 0.2963 -0.9524
-1.4961 6.2906 -7.3127 0.9680 -0.2319 0.0960
1.2189 -0.5941 -13.7280 0.4039 -0.0957 -0.9098
-0.6813 -1.1339 14.0434 -0.6116 0.1456 0.7776
6.3450 -3.4729 -2.9208 -0.5352 -0.6975 -0.4765
0.1817 2.5143 11.5209 -0.1984 -0.2607 0.9448
4.1521 0.0433 8.3709 -0.5125 -0.6697 0.5374
-5.9854 1.8297 -3.6664 0.6062 0.7912 -0.0809
4.3169 -3.9622 -9.0885 -0.2521 -0.3272 -0.9107
-2.1765 -1.4268 -10.6218 0.3670 0.4804 -0.7966
5.9610 1.1279 -3.9413 -0.0255 -0.9907 -0.1337
5.7520 -0.7964 -8.7851 -0.0210 -0.7937 -0.6080
-5.8464 -1.4154 3.0484 0.0256 0.9983 0.0525
1.7754 -6.7589 -0.8854 -0.7165 0.2525 -0.6503
-0.7902 6.2049 -7.7129 0.9409 -0.3325 0.0649
-1.0546 6.5688 -5.9508 0.9225 -0.3258 0.2069
1.6329 0.0398 12.4099 -0.5452 -0.2956 0.7845
5.4230 -5.3023 -0.0918 -0.7783 -0.4237 -0.4635
6.2460 -0.2400 0.2629 -0.3332 -0.9428 0.0091
6.4869 -1.7142 -4.7484 -0.2997 -0.8492 -0.4348
6.0458 -2.3842 -7.1217 -0.2544 -0.7216 -0.6438
-6.4120 0.2667 2.7698 0.2288 0.9562 0.1828
3.3670 4.2205 -8.1369 0.5623 -0.8169 -0.1282
-1.3594 -5.7846 -1.3152 -0.4539 0.6606 -0.5979
0.1225 5.4147 5.6355 0.3130 -0.4562 0.8330
0.3244 6.2876 -6.2823 0.8413 -0.5150 0.1643
-0.1425 6.6646 -3.2949 0.7874 -0.4823 0.3838
1.4102 -1.6204 13.0643 -0.7227 -0.1351 0.6779
-4.3042 4.0204 -8.1486 0.9111 0.3782 -0.1638
-5.2844 -2.4487 2.4133 -0.0789 0.9939 -0.0776
-3.3649 0.2328 13.0963 -0.3125 0.4558 0.8334
3.6860 -6.4983 2.2675 -0.9021 -0.0720 -0.4255
-2.9548 5.8031 5.7831 0.4932 -0.0135 0.8698

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14348
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.664
_diffrn_reflns_theta_min         4.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -19.00   1.00    1.00    --  -41.39 -57.00 -30.00   89
  2  ω    -69.00  32.00   1.00    1.00    --  -41.39  57.00 120.00  101
  3  ω    -91.00 -54.00   1.00    1.00    --  -41.39 125.00-180.00   37
  4  ω    -64.00  33.00   1.00    1.00    --  -41.39  38.00 -90.00   97
  5  ω     37.00 117.00   1.00    3.00    --  106.30-125.00-120.00   80
  6  ω     60.00 171.00   1.00    3.00    --  106.30  15.00 -90.00  111
  7  ω     99.00 173.00   1.00    3.00    --  106.30 125.00  90.00   74
  8  ω     24.00 109.00   1.00    3.00    --  106.30 -94.00  30.00   85
  9  ω     43.00 134.00   1.00    3.00    --  106.30 -61.00  60.00   91
 10  ω     82.00 166.00   1.00    3.00    --  106.30  45.00 150.00   84
 11  ω     33.00 115.00   1.00    3.00    --  106.30-125.00 -30.00   82
 12  ω    119.00 173.00   1.00    3.00    --  106.30 125.00   0.00   54
 13  ω     43.00 115.00   1.00    3.00    --  106.30 -30.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0479736000
_diffrn_orient_matrix_UB_12      0.0983702000
_diffrn_orient_matrix_UB_13      -0.0379360000
_diffrn_orient_matrix_UB_21      -0.1537743000
_diffrn_orient_matrix_UB_22      -0.0773084000
_diffrn_orient_matrix_UB_23      -0.0033338000
_diffrn_orient_matrix_UB_31      0.0022285000
_diffrn_orient_matrix_UB_32      0.0886010000
_diffrn_orient_matrix_UB_33      0.0626362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7684
_reflns_number_total             8484
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     688
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_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
 C33A-C28 \\sim C33-C28 \\sim C32-C33 \\sim C32A-C33A \\sim C31-C32A \\sim
C31-C32
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A \\sim C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C37-C34 \\sim C37A-C34A \\sim C35-C34 \\sim C34A-C35A
 with sigma of 0.02
 C34-C33 \\sim C33A-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32A \\sim C32 \\sim C33A \\sim C33 \\sim C28 \\sim C34A \\sim C35A
\\sim C36A \\sim C36 \\sim C35 \\sim C34 \\sim C37A \\sim C37 \\sim C38A \\sim
C38: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 C37A, C35A, C34A, C33A, C32A, C28, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Mg1, C44A, C45A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H31a)=Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36d)=Sof(H36e)=Sof(H36f)=
 Sof(C37A)=Sof(H37c)=Sof(H37d)=Sof(C35A)=Sof(H35c)=Sof(H35d)=Sof(C38A)=
 Sof(H38d)=Sof(H38e)=Sof(H38f)=Sof(C33A)=Sof(C32A)=Sof(H32A)=Sof(C45A)=
 Sof(H45c)=Sof(H45d)=Sof(H45e)=Sof(C44A)=Sof(H44c)=Sof(H44d)=1-FVAR(1)
 Sof(C33)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(C37)=
 Sof(H37a)=Sof(H37b)=Sof(C34)=Sof(H34)=Sof(C46)=Sof(H46a)=Sof(H46b)=Sof(C45)=
 Sof(H45a)=Sof(H45b)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(C38)=Sof(H38a)=Sof(H38b)=
 Sof(H38c)=Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C47)=Sof(H47a)=Sof(H47b)=
 Sof(H47c)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C18(H18), C39(H39), C34(H34), C34A(H34A)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C21(H21a,H21b), C19(H19a,H19b), C26(H26a,H26b), C44(H44a,
 H44b), C37(H37a,H37b), C24(H24a,H24b), C42(H42a,H42b), C46(H46a,H46b),
 C45(H45a,H45b), C35(H35a,H35b), C37A(H37c,H37d), C35A(H35c,H35d), C44A(H44c,
 H44d)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C30(H30), C16(H16), C14(H14), C31(H31), C31(H31a), C32(H32), C15(H15),
  C32A(H32A)
6.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C5(H5a,H5b,H5c), C11(H11a,H11b,H11c), C7(H7a,H7b,H7c),
 C10(H10a,H10b,H10c), C20(H20a,H20b,H20c), C6(H6a,H6b,H6c), C25(H25a,H25b,H25c),
  C22(H22a,H22b,H22c), C41(H41a,H41b,H41c), C27(H27a,H27b,H27c), C38(H38a,H38b,
 H38c), C36(H36a,H36b,H36c), C43(H43a,H43b,H43c), C47(H47a,H47b,H47c),
 C36A(H36d,H36e,H36f), C38A(H38d,H38e,H38f), C45A(H45c,H45d,H45e)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.36719(4) 0.77707(4) 0.26663(2) 0.01713(10) Uani 1 1 d . . . . .
N1 N 0.34486(10) 0.66496(9) 0.17991(4) 0.01506(19) Uani 1 1 d . . . . .
N2 N 0.47859(10) 0.67656(9) 0.31617(4) 0.01517(19) Uani 1 1 d . . . . .
C1 C 0.38997(11) 0.55815(11) 0.17215(5) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.50921(11) 0.57093(11) 0.28950(5) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.46420(12) 0.51969(11) 0.22339(5) 0.0166(2) Uani 1 1 d . . . . .
H2 H 0.489835 0.442030 0.210841 0.020 Uiso 1 1 calc R U . . .
C29 C 0.41824(12) 0.66965(12) 0.42152(5) 0.0178(2) Uani 1 1 d . . . . .
C12 C 0.27181(12) 0.71413(11) 0.13045(5) 0.0155(2) Uani 1 1 d . . . . .
C28 C 0.50764(12) 0.72953(11) 0.38332(5) 0.0166(2) Uani 1 1 d D U . . .
C13 C 0.12433(12) 0.67251(11) 0.11605(5) 0.0174(2) Uani 1 1 d . . . . .
C17 C 0.34840(12) 0.81229(11) 0.10140(5) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.36744(12) 0.46169(11) 0.10736(5) 0.0174(2) Uani 1 1 d . . . . .
C23 C 0.50771(12) 0.85467(12) 0.11618(5) 0.0185(2) Uani 1 1 d . . . . .
H23 H 0.536195 0.779025 0.131313 0.022 Uiso 1 1 calc R U . . .
C8 C 0.59590(12) 0.48961(11) 0.32453(5) 0.0168(2) Uani 1 1 d . . . . .
C30 C 0.44746(13) 0.72582(13) 0.48618(6) 0.0221(2) Uani 1 1 d . . . . .
H30 H 0.390287 0.684996 0.512943 0.027 Uiso 1 1 calc R U . . .
C16 C 0.27470(13) 0.86755(12) 0.05767(6) 0.0223(2) Uani 1 1 d . . . . .
H16 H 0.324900 0.933909 0.037692 0.027 Uiso 1 1 calc R U . . .
C14 C 0.05590(12) 0.73041(13) 0.07164(6) 0.0208(2) Uani 1 1 d . . . . .
H14 H -0.043406 0.702624 0.060967 0.025 Uiso 1 1 calc R U . . .
C9 C 0.72020(12) 0.48744(12) 0.29223(6) 0.0203(2) Uani 1 1 d . . . . .
H9A H 0.684792 0.445281 0.247346 0.031 Uiso 1 1 calc R U . . .
H9B H 0.775482 0.436868 0.313576 0.031 Uiso 1 1 calc R U . . .
H9C H 0.779165 0.578787 0.295283 0.031 Uiso 1 1 calc R U . . .
C33 C 0.61216(18) 0.85282(19) 0.40771(9) 0.0188(5) Uani 0.894(2) 1 d D U P A 1
C31 C 0.55794(13) 0.83963(13) 0.51198(6) 0.0245(3) Uani 1 1 d D U . . .
H31 H 0.579460 0.873318 0.556432 0.029 Uiso 0.894(2) 1 calc R U P A 1
H31A H 0.567216 0.886232 0.553735 0.029 Uiso 0.106(2) 1 calc R U P A 2
C32 C 0.6369(3) 0.9041(3) 0.47279(11) 0.0223(6) Uani 0.894(2) 1 d D U P A 1
H32 H 0.709267 0.984804 0.490398 0.027 Uiso 0.894(2) 1 calc R U P A 1
C18 C 0.04253(12) 0.56534(12) 0.14696(5) 0.0188(2) Uani 1 1 d . . . . .
H18 H 0.107952 0.515514 0.162651 0.023 Uiso 1 1 calc R U . . .
C5 C 0.29325(13) 0.49578(13) 0.04693(5) 0.0217(2) Uani 1 1 d . . . . .
H5A H 0.198825 0.496418 0.051158 0.033 Uiso 1 1 calc R U . . .
H5B H 0.287305 0.428921 0.010017 0.033 Uiso 1 1 calc R U . . .
H5C H 0.346292 0.583746 0.041098 0.033 Uiso 1 1 calc R U . . .
C40 C 0.27764(13) 0.44325(13) 0.43690(6) 0.0245(3) Uani 1 1 d . . . . .
H40A H 0.367148 0.422136 0.446458 0.029 Uiso 1 1 calc R U . . .
H40B H 0.259881 0.482116 0.477639 0.029 Uiso 1 1 calc R U . . .
C21 C -0.08118(13) 0.46334(13) 0.09911(6) 0.0242(3) Uani 1 1 d . . . . .
H21A H -0.154429 0.506231 0.086993 0.029 Uiso 1 1 calc R U . . .
H21B H -0.048867 0.436461 0.060184 0.029 Uiso 1 1 calc R U . . .
C19 C -0.00118(12) 0.62694(13) 0.20605(6) 0.0214(2) Uani 1 1 d . . . . .
H19A H -0.039403 0.554933 0.228803 0.026 Uiso 1 1 calc R U . . .
H19B H 0.083490 0.689523 0.235027 0.026 Uiso 1 1 calc R U . . .
C39 C 0.29282(12) 0.54740(12) 0.39383(5) 0.0199(2) Uani 1 1 d . . . . .
H39 H 0.310318 0.505208 0.353185 0.024 Uiso 1 1 calc R U . . .
C11 C 0.66005(13) 0.54139(12) 0.39555(5) 0.0208(2) Uani 1 1 d . . . . .
H11A H 0.716565 0.634649 0.401894 0.031 Uiso 1 1 calc R U . . .
H11B H 0.719399 0.488073 0.410738 0.031 Uiso 1 1 calc R U . . .
H11C H 0.585174 0.534548 0.419406 0.031 Uiso 1 1 calc R U . . .
C7 C 0.27873(14) 0.32224(12) 0.11281(6) 0.0261(3) Uani 1 1 d . . . . .
H7A H 0.326787 0.291891 0.148296 0.039 Uiso 1 1 calc R U . . .
H7B H 0.265650 0.259845 0.073184 0.039 Uiso 1 1 calc R U . . .
H7C H 0.187377 0.326368 0.120412 0.039 Uiso 1 1 calc R U . . .
C10 C 0.50167(13) 0.34580(12) 0.31822(6) 0.0221(2) Uani 1 1 d . . . . .
H10A H 0.421494 0.346910 0.337772 0.033 Uiso 1 1 calc R U . . .
H10B H 0.555330 0.294205 0.339779 0.033 Uiso 1 1 calc R U . . .
H10C H 0.468325 0.304930 0.273096 0.033 Uiso 1 1 calc R U . . .
C20 C -0.10902(13) 0.70079(13) 0.19219(6) 0.0253(3) Uani 1 1 d . . . . .
H20A H -0.196884 0.638043 0.167099 0.038 Uiso 1 1 calc R U . . .
H20B H -0.074235 0.770279 0.168183 0.038 Uiso 1 1 calc R U . . .
H20C H -0.125289 0.741535 0.232364 0.038 Uiso 1 1 calc R U . . .
C15 C 0.12976(13) 0.82739(13) 0.04287(6) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.081337 0.866224 0.013138 0.029 Uiso 1 1 calc R U . . .
C26 C 0.56861(14) 0.97530(13) 0.17118(6) 0.0269(3) Uani 1 1 d . . . . .
H26A H 0.531065 0.951677 0.208859 0.032 Uiso 1 1 calc R U . . .
H26B H 0.671277 0.993176 0.182321 0.032 Uiso 1 1 calc R U . . .
C44 C 0.3252(3) 0.9443(3) 0.31293(13) 0.0246(6) Uani 0.894(2) 1 d . . P A 1
H44A H 0.325139 0.931736 0.357379 0.030 Uiso 0.894(2) 1 calc R U P A 1
H44B H 0.407568 1.021274 0.314811 0.030 Uiso 0.894(2) 1 calc R U P A 1
C37 C 0.7340(3) 1.0808(2) 0.38580(12) 0.0252(5) Uani 0.894(2) 1 d D U P A 1
H37A H 0.650607 1.104064 0.395416 0.030 Uiso 0.894(2) 1 calc R U P A 1
H37B H 0.806611 1.107965 0.425532 0.030 Uiso 0.894(2) 1 calc R U P A 1
C24 C 0.56928(13) 0.87823(13) 0.05694(6) 0.0227(2) Uani 1 1 d . . . . .
H24A H 0.519345 0.802337 0.021733 0.027 Uiso 1 1 calc R U . . .
H24B H 0.552740 0.959382 0.043726 0.027 Uiso 1 1 calc R U . . .
C6 C 0.51067(13) 0.45578(14) 0.09471(6) 0.0250(3) Uani 1 1 d . . . . .
H6A H 0.568059 0.545271 0.093089 0.038 Uiso 1 1 calc R U . . .
H6B H 0.497291 0.396679 0.054013 0.038 Uiso 1 1 calc R U . . .
H6C H 0.557807 0.421641 0.128998 0.038 Uiso 1 1 calc R U . . .
C25 C 0.72511(14) 0.89401(15) 0.06755(7) 0.0305(3) Uani 1 1 d . . . . .
H25A H 0.756267 0.901569 0.027374 0.046 Uiso 1 1 calc R U . . .
H25B H 0.743133 0.816206 0.082886 0.046 Uiso 1 1 calc R U . . .
H25C H 0.776346 0.974429 0.099225 0.046 Uiso 1 1 calc R U . . .
C34 C 0.69487(15) 0.92898(14) 0.36456(6) 0.0203(3) Uani 0.894(2) 1 d D U P A 1
H34 H 0.630453 0.907451 0.321909 0.024 Uiso 0.894(2) 1 calc R U P A 1
C42 C 0.15731(14) 0.58668(14) 0.37637(7) 0.0317(3) Uani 1 1 d . . . . .
H42A H 0.175585 0.657840 0.350813 0.038 Uiso 1 1 calc R U . . .
H42B H 0.084462 0.508670 0.349087 0.038 Uiso 1 1 calc R U . . .
C22 C -0.14471(15) 0.33963(14) 0.12504(7) 0.0319(3) Uani 1 1 d . . . . .
H22A H -0.217513 0.275582 0.091484 0.048 Uiso 1 1 calc R U . . .
H22B H -0.185870 0.364210 0.160915 0.048 Uiso 1 1 calc R U . . .
H22C H -0.071683 0.299375 0.139437 0.048 Uiso 1 1 calc R U . . .
C41 C 0.16103(15) 0.31468(14) 0.40849(7) 0.0341(3) Uani 1 1 d . . . . .
H41A H 0.170855 0.281182 0.365691 0.051 Uiso 1 1 calc R U . . .
H41B H 0.070330 0.331697 0.406013 0.051 Uiso 1 1 calc R U . . .
H41C H 0.166748 0.248317 0.435440 0.051 Uiso 1 1 calc R U . . .
C46 C 0.18590(19) 1.02431(18) 0.22518(10) 0.0264(4) Uani 0.894(2) 1 d . . P A 1
H46A H 0.172761 0.943098 0.193739 0.032 Uiso 0.894(2) 1 calc R U P A 1
H46B H 0.274887 1.089662 0.223359 0.032 Uiso 0.894(2) 1 calc R U P A 1
C45 C 0.19677(16) 0.98944(15) 0.29153(8) 0.0259(3) Uani 0.894(2) 1 d . . P A 1
H45A H 0.111573 0.917589 0.292065 0.031 Uiso 0.894(2) 1 calc R U P A 1
H45B H 0.200269 1.068329 0.322393 0.031 Uiso 0.894(2) 1 calc R U P A 1
C35 C 0.82216(16) 0.88331(14) 0.35416(8) 0.0282(3) Uani 0.894(2) 1 d D U P A 1
H35A H 0.790019 0.786000 0.338364 0.034 Uiso 0.894(2) 1 calc R U P A 1
H35B H 0.861025 0.926239 0.320522 0.034 Uiso 0.894(2) 1 calc R U P A 1
C27 C 0.53773(16) 1.10271(14) 0.15728(8) 0.0377(3) Uani 1 1 d . . . . .
H27A H 0.577249 1.129150 0.120976 0.057 Uiso 1 1 calc R U . . .
H27B H 0.579766 1.173670 0.194706 0.057 Uiso 1 1 calc R U . . .
H27C H 0.436338 1.087204 0.147239 0.057 Uiso 1 1 calc R U . . .
C38 C 0.78776(17) 1.15838(15) 0.33677(8) 0.0317(4) Uani 0.894(2) 1 d D U P A 1
H38A H 0.715516 1.134107 0.297636 0.048 Uiso 0.894(2) 1 calc R U P A 1
H38B H 0.871595 1.137462 0.327594 0.048 Uiso 0.894(2) 1 calc R U P A 1
H38C H 0.811010 1.253888 0.353292 0.048 Uiso 0.894(2) 1 calc R U P A 1
C36 C 0.9387(2) 0.9140(3) 0.41286(13) 0.0397(5) Uani 0.894(2) 1 d D U P A 1
H36A H 1.014470 0.880329 0.402043 0.060 Uiso 0.894(2) 1 calc R U P A 1
H36B H 0.902168 0.870963 0.446417 0.060 Uiso 0.894(2) 1 calc R U P A 1
H36C H 0.974673 1.010460 0.427917 0.060 Uiso 0.894(2) 1 calc R U P A 1
C43 C 0.09950(17) 0.63498(18) 0.43265(9) 0.0468(4) Uani 1 1 d . . . . .
H43A H 0.013048 0.655586 0.416894 0.070 Uiso 1 1 calc R U . . .
H43B H 0.168527 0.715151 0.458953 0.070 Uiso 1 1 calc R U . . .
H43C H 0.079827 0.565209 0.458223 0.070 Uiso 1 1 calc R U . . .
C47 C 0.06584(18) 1.08205(17) 0.20665(9) 0.0388(4) Uani 0.894(2) 1 d . . P A 1
H47A H 0.059682 1.096010 0.162600 0.058 Uiso 0.894(2) 1 calc R U P A 1
H47B H 0.082914 1.167243 0.234983 0.058 Uiso 0.894(2) 1 calc R U P A 1
H47C H -0.022114 1.019958 0.210488 0.058 Uiso 0.894(2) 1 calc R U P A 1
C34A C 0.7469(11) 0.8821(11) 0.3741(5) 0.0176(16) Uani 0.106(2) 1 d D U P A 2
H34A H 0.733818 0.810333 0.336801 0.021 Uiso 0.106(2) 1 calc R U P A 2
C36A C 1.0103(11) 0.9234(14) 0.3751(7) 0.029(3) Uani 0.106(2) 1 d D U P A 2
H36D H 0.988843 0.842762 0.342913 0.043 Uiso 0.106(2) 1 calc R U P A 2
H36E H 1.099655 0.935650 0.403993 0.043 Uiso 0.106(2) 1 calc R U P A 2
H36F H 1.016609 1.000529 0.354193 0.043 Uiso 0.106(2) 1 calc R U P A 2
C37A C 0.7279(13) 1.0027(13) 0.3476(7) 0.029(2) Uani 0.106(2) 1 d D U P A 2
H37C H 0.795544 1.027522 0.319943 0.035 Uiso 0.106(2) 1 calc R U P A 2
H37D H 0.632583 0.979487 0.321077 0.035 Uiso 0.106(2) 1 calc R U P A 2
C35A C 0.8953(14) 0.910(2) 0.4127(9) 0.025(2) Uani 0.106(2) 1 d D U P A 2
H35C H 0.917747 0.992608 0.444341 0.030 Uiso 0.106(2) 1 calc R U P A 2
H35D H 0.896284 0.836451 0.436645 0.030 Uiso 0.106(2) 1 calc R U P A 2
C38A C 0.749(3) 1.120(2) 0.3993(12) 0.037(5) Uani 0.106(2) 1 d D U P A 2
H38D H 0.750012 1.199388 0.380188 0.056 Uiso 0.106(2) 1 calc R U P A 2
H38E H 0.838053 1.136546 0.429003 0.056 Uiso 0.106(2) 1 calc R U P A 2
H38F H 0.672299 1.102056 0.422158 0.056 Uiso 0.106(2) 1 calc R U P A 2
C33A C 0.6334(14) 0.8305(17) 0.4110(8) 0.017(2) Uani 0.106(2) 1 d D U P A 2
C32A C 0.655(2) 0.884(3) 0.4754(10) 0.019(3) Uani 0.106(2) 1 d D U P A 2
H32A H 0.738242 0.952888 0.494867 0.023 Uiso 0.106(2) 1 calc R U P A 2
C45A C 0.2192(19) 1.0093(14) 0.2514(9) 0.031(4) Uani 0.106(2) 1 d . . P A 2
H45C H 0.230000 0.992989 0.207186 0.046 Uiso 0.106(2) 1 calc R U P A 2
H45D H 0.235546 1.104747 0.265579 0.046 Uiso 0.106(2) 1 calc R U P A 2
H45E H 0.124234 0.960414 0.254141 0.046 Uiso 0.106(2) 1 calc R U P A 2
C44A C 0.327(3) 0.961(3) 0.2944(11) 0.025(5) Uani 0.106(2) 1 d . . P A 2
H44C H 0.297313 0.958219 0.335654 0.030 Uiso 0.106(2) 1 calc R U P A 2
H44D H 0.417275 1.032090 0.302815 0.030 Uiso 0.106(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0323(10) . ?
Mg1 N2 2.0312(10) . ?
Mg1 C44 2.104(3) . ?
Mg1 C44A 2.14(3) . ?
N1 C1 1.3346(15) . ?
N1 C12 1.4378(14) . ?
N2 C3 1.3293(15) . ?
N2 C28 1.4412(14) . ?
C1 C2 1.4067(16) . ?
C1 C4 1.5703(15) . ?
C3 C2 1.4161(16) . ?
C3 C8 1.5685(15) . ?
C2 H2 0.9500 . ?
C29 C28 1.4100(17) . ?
C29 C30 1.3990(16) . ?
C29 C39 1.5229(16) . ?
C12 C13 1.4104(16) . ?
C12 C17 1.4083(16) . ?
C28 C33 1.416(2) . ?
C28 C33A 1.407(13) . ?
C13 C14 1.3979(16) . ?
C13 C18 1.5187(16) . ?
C17 C23 1.5237(16) . ?
C17 C16 1.3976(16) . ?
C4 C5 1.5368(16) . ?
C4 C7 1.5424(17) . ?
C4 C6 1.5399(16) . ?
C23 H23 1.0000 . ?
C23 C26 1.5410(17) . ?
C23 C24 1.5384(16) . ?
C8 C9 1.5450(15) . ?
C8 C11 1.5337(15) . ?
C8 C10 1.5426(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.3845(18) . ?
C16 H16 0.9500 . ?
C16 C15 1.3863(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3846(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C33 C32 1.400(2) . ?
C33 C34 1.525(2) . ?
C31 H31 0.9500 . ?
C31 H31A 0.9500 . ?
C31 C32 1.383(2) . ?
C31 C32A 1.384(14) . ?
C32 H32 0.9500 . ?
C18 H18 1.0000 . ?
C18 C21 1.5394(16) . ?
C18 C19 1.5461(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.5312(17) . ?
C40 C41 1.5207(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5209(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5241(17) . ?
C39 H39 1.0000 . ?
C39 C42 1.5465(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.531(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C34 1.539(2) . ?
C37 C38 1.511(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5209(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.537(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.527(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.526(2) . ?
C46 C47 1.527(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C37A 1.515(12) . ?
C34A C35A 1.531(13) . ?
C34A C33A 1.533(15) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C36A C35A 1.517(14) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.508(14) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C33A C32A 1.395(14) . ?
C32A H32A 0.9500 . ?
C45A H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A C44A 1.55(3) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 C44 143.42(7) . . ?
N1 Mg1 C44A 132.0(6) . . ?
N2 Mg1 N1 95.73(4) . . ?
N2 Mg1 C44 120.78(7) . . ?
N2 Mg1 C44A 131.1(6) . . ?
C1 N1 Mg1 122.83(7) . . ?
C1 N1 C12 126.12(9) . . ?
C12 N1 Mg1 111.02(7) . . ?
C3 N2 Mg1 123.51(8) . . ?
C3 N2 C28 126.09(9) . . ?
C28 N2 Mg1 110.21(7) . . ?
N1 C1 C2 122.06(10) . . ?
N1 C1 C4 125.55(10) . . ?
C2 C1 C4 112.38(9) . . ?
N2 C3 C2 121.44(10) . . ?
N2 C3 C8 126.29(10) . . ?
C2 C3 C8 112.27(9) . . ?
C1 C2 C3 134.27(10) . . ?
C1 C2 H2 112.9 . . ?
C3 C2 H2 112.9 . . ?
C28 C29 C39 121.52(10) . . ?
C30 C29 C28 118.14(11) . . ?
C30 C29 C39 120.34(11) . . ?
C13 C12 N1 119.39(10) . . ?
C17 C12 N1 119.31(10) . . ?
C17 C12 C13 121.03(10) . . ?
C29 C28 N2 119.67(10) . . ?
C29 C28 C33 120.69(12) . . ?
C33 C28 N2 118.88(12) . . ?
C33A C28 N2 119.2(7) . . ?
C33A C28 C29 120.7(7) . . ?
C12 C13 C18 120.70(10) . . ?
C14 C13 C12 118.22(11) . . ?
C14 C13 C18 121.07(10) . . ?
C12 C17 C23 120.71(10) . . ?
C16 C17 C12 118.38(11) . . ?
C16 C17 C23 120.89(11) . . ?
C5 C4 C1 117.73(9) . . ?
C5 C4 C7 106.28(10) . . ?
C5 C4 C6 105.53(9) . . ?
C7 C4 C1 108.19(9) . . ?
C6 C4 C1 109.13(9) . . ?
C6 C4 C7 109.81(10) . . ?
C17 C23 H23 106.8 . . ?
C17 C23 C26 111.23(10) . . ?
C17 C23 C24 112.63(9) . . ?
C26 C23 H23 106.8 . . ?
C24 C23 H23 106.8 . . ?
C24 C23 C26 112.25(10) . . ?
C9 C8 C3 108.44(9) . . ?
C11 C8 C3 117.33(9) . . ?
C11 C8 C9 105.70(9) . . ?
C11 C8 C10 106.91(9) . . ?
C10 C8 C3 109.01(9) . . ?
C10 C8 C9 109.22(9) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.39(12) . . ?
C31 C30 H30 119.3 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.27(11) . . ?
C15 C16 H16 119.4 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.40(11) . . ?
C15 C14 H14 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C28 C33 C34 121.32(15) . . ?
C32 C33 C28 118.08(18) . . ?
C32 C33 C34 120.60(15) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 H31A 120.8 . . ?
C32 C31 C30 119.74(15) . . ?
C32 C31 H31 120.1 . . ?
C32A C31 C30 118.3(10) . . ?
C32A C31 H31A 120.8 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.3(2) . . ?
C31 C32 H32 119.3 . . ?
C13 C18 H18 106.6 . . ?
C13 C18 C21 112.36(10) . . ?
C13 C18 C19 111.23(10) . . ?
C21 C18 H18 106.6 . . ?
C21 C18 C19 112.94(10) . . ?
C19 C18 H18 106.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H40A C40 H40B 107.6 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C41 C40 C39 114.10(11) . . ?
C18 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C18 113.23(11) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.24(10) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C29 C39 C40 112.42(10) . . ?
C29 C39 H39 106.8 . . ?
C29 C39 C42 111.24(10) . . ?
C40 C39 H39 106.8 . . ?
C40 C39 C42 112.36(10) . . ?
C42 C39 H39 106.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.69(11) . . ?
C14 C15 H15 120.2 . . ?
C23 C26 H26A 108.5 . . ?
C23 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C23 115.03(11) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
Mg1 C44 H44A 106.1 . . ?
Mg1 C44 H44B 106.1 . . ?
H44A C44 H44B 106.3 . . ?
C45 C44 Mg1 125.1(2) . . ?
C45 C44 H44A 106.1 . . ?
C45 C44 H44B 106.1 . . ?
H37A C37 H37B 107.7 . . ?
C34 C37 H37A 108.8 . . ?
C34 C37 H37B 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C38 C37 C34 113.65(18) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.49(10) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C34 C37 112.58(16) . . ?
C33 C34 H34 106.1 . . ?
C33 C34 C35 113.29(13) . . ?
C37 C34 H34 106.1 . . ?
C35 C34 C37 112.07(15) . . ?
C35 C34 H34 106.1 . . ?
C39 C42 H42A 108.4 . . ?
C39 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C39 115.47(12) . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
H46A C46 H46B 107.7 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C47 113.23(15) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 C44 113.45(15) . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.08(15) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C37A C34A H34A 106.9 . . ?
C37A C34A C35A 111.6(12) . . ?
C37A C34A C33A 110.9(12) . . ?
C35A C34A H34A 106.9 . . ?
C35A C34A C33A 113.2(11) . . ?
C33A C34A H34A 106.9 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
C34A C37A H37C 109.1 . . ?
C34A C37A H37D 109.1 . . ?
H37C C37A H37D 107.8 . . ?
C38A C37A C34A 112.4(15) . . ?
C38A C37A H37C 109.1 . . ?
C38A C37A H37D 109.1 . . ?
C34A C35A H35C 108.2 . . ?
C34A C35A H35D 108.2 . . ?
C36A C35A C34A 116.2(13) . . ?
C36A C35A H35C 108.2 . . ?
C36A C35A H35D 108.2 . . ?
H35C C35A H35D 107.4 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C28 C33A C34A 123.2(12) . . ?
C32A C33A C28 117.5(15) . . ?
C32A C33A C34A 119.3(11) . . ?
C31 C32A C33A 122.3(19) . . ?
C31 C32A H32A 118.8 . . ?
C33A C32A H32A 118.8 . . ?
H45C C45A H45D 109.5 . . ?
H45C C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45C 109.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
Mg1 C44A H44C 106.8 . . ?
Mg1 C44A H44D 106.8 . . ?
C45A C44A Mg1 122.1(16) . . ?
C45A C44A H44C 106.8 . . ?
C45A C44A H44D 106.8 . . ?
H44C C44A H44D 106.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N1 C1 C2 -3.89(15) . . . . ?
Mg1 N1 C1 C4 175.66(8) . . . . ?
Mg1 N1 C12 C13 -85.25(11) . . . . ?
Mg1 N1 C12 C17 88.85(10) . . . . ?
Mg1 N2 C3 C2 -0.53(15) . . . . ?
Mg1 N2 C3 C8 179.27(8) . . . . ?
Mg1 N2 C28 C29 94.79(10) . . . . ?
Mg1 N2 C28 C33 -75.33(13) . . . . ?
Mg1 N2 C28 C33A -92.4(9) . . . . ?
Mg1 C44 C45 C46 -60.9(3) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C4 C5 3.02(16) . . . . ?
N1 C1 C4 C7 -117.38(12) . . . . ?
N1 C1 C4 C6 123.18(12) . . . . ?
N1 C12 C13 C14 174.60(10) . . . . ?
N1 C12 C13 C18 -6.78(16) . . . . ?
N1 C12 C17 C23 7.26(16) . . . . ?
N1 C12 C17 C16 -174.17(10) . . . . ?
N2 C3 C2 C1 2.4(2) . . . . ?
N2 C3 C8 C9 -123.84(12) . . . . ?
N2 C3 C8 C11 -4.28(16) . . . . ?
N2 C3 C8 C10 117.35(12) . . . . ?
N2 C28 C33 C32 178.65(17) . . . . ?
N2 C28 C33 C34 -0.7(2) . . . . ?
N2 C28 C33A C34A -4.0(19) . . . . ?
N2 C28 C33A C32A 176.9(16) . . . . ?
C1 N1 C12 C13 92.88(14) . . . . ?
C1 N1 C12 C17 -93.02(13) . . . . ?
C3 N2 C28 C29 -80.29(14) . . . . ?
C3 N2 C28 C33 109.59(15) . . . . ?
C3 N2 C28 C33A 92.5(9) . . . . ?
C2 C1 C4 C5 -177.39(10) . . . . ?
C2 C1 C4 C7 62.21(12) . . . . ?
C2 C1 C4 C6 -57.23(13) . . . . ?
C2 C3 C8 C9 55.98(12) . . . . ?
C2 C3 C8 C11 175.54(10) . . . . ?
C2 C3 C8 C10 -62.83(12) . . . . ?
C29 C28 C33 C32 8.6(2) . . . . ?
C29 C28 C33 C34 -170.71(13) . . . . ?
C29 C28 C33A C34A 168.8(11) . . . . ?
C29 C28 C33A C32A -10(2) . . . . ?
C29 C30 C31 C32 3.7(2) . . . . ?
C29 C30 C31 C32A -11.5(13) . . . . ?
C29 C39 C42 C43 -72.25(15) . . . . ?
C12 N1 C1 C2 178.19(10) . . . . ?
C12 N1 C1 C4 -2.26(17) . . . . ?
C12 C13 C14 C15 -0.86(17) . . . . ?
C12 C13 C18 C21 -136.40(11) . . . . ?
C12 C13 C18 C19 95.86(12) . . . . ?
C12 C17 C23 C26 -92.48(13) . . . . ?
C12 C17 C23 C24 140.50(11) . . . . ?
C12 C17 C16 C15 -0.03(18) . . . . ?
C28 N2 C3 C2 173.93(11) . . . . ?
C28 N2 C3 C8 -6.27(18) . . . . ?
C28 C29 C30 C31 2.18(18) . . . . ?
C28 C29 C39 C40 137.10(11) . . . . ?
C28 C29 C39 C42 -95.90(13) . . . . ?
C28 C33 C32 C31 -2.7(3) . . . . ?
C28 C33 C34 C37 146.51(18) . . . . ?
C28 C33 C34 C35 -85.03(18) . . . . ?
C28 C33A C32A C31 1(3) . . . . ?
C13 C12 C17 C23 -178.73(10) . . . . ?
C13 C12 C17 C16 -0.17(16) . . . . ?
C13 C14 C15 C16 0.67(19) . . . . ?
C13 C18 C21 C22 167.33(10) . . . . ?
C13 C18 C19 C20 67.84(13) . . . . ?
C17 C12 C13 C14 0.61(16) . . . . ?
C17 C12 C13 C18 179.22(10) . . . . ?
C17 C23 C26 C27 -64.44(14) . . . . ?
C17 C23 C24 C25 -168.74(11) . . . . ?
C17 C16 C15 C14 -0.21(19) . . . . ?
C4 C1 C2 C3 -179.48(12) . . . . ?
C23 C17 C16 C15 178.53(11) . . . . ?
C8 C3 C2 C1 -177.42(12) . . . . ?
C30 C29 C28 N2 -178.33(10) . . . . ?
C30 C29 C28 C33 -8.39(18) . . . . ?
C30 C29 C28 C33A 9.0(10) . . . . ?
C30 C29 C39 C40 -43.02(15) . . . . ?
C30 C29 C39 C42 83.98(14) . . . . ?
C30 C31 C32 C33 -3.4(3) . . . . ?
C30 C31 C32A C33A 10(3) . . . . ?
C16 C17 C23 C26 88.99(13) . . . . ?
C16 C17 C23 C24 -38.02(15) . . . . ?
C14 C13 C18 C21 42.17(15) . . . . ?
C14 C13 C18 C19 -85.57(13) . . . . ?
C33 C34 C35 C36 -67.39(19) . . . . ?
C32 C33 C34 C37 -32.8(3) . . . . ?
C32 C33 C34 C35 95.6(2) . . . . ?
C18 C13 C14 C15 -179.46(11) . . . . ?
C40 C39 C42 C43 54.78(16) . . . . ?
C21 C18 C19 C20 -59.59(14) . . . . ?
C19 C18 C21 C22 -65.84(14) . . . . ?
C39 C29 C28 N2 1.55(16) . . . . ?
C39 C29 C28 C33 171.49(13) . . . . ?
C39 C29 C28 C33A -171.1(9) . . . . ?
C39 C29 C30 C31 -177.71(11) . . . . ?
C26 C23 C24 C25 64.79(14) . . . . ?
C37 C34 C35 C36 61.3(2) . . . . ?
C24 C23 C26 C27 62.78(14) . . . . ?
C34 C33 C32 C31 176.68(19) . . . . ?
C41 C40 C39 C29 -175.12(11) . . . . ?
C41 C40 C39 C42 58.48(15) . . . . ?
C38 C37 C34 C33 -167.48(17) . . . . ?
C38 C37 C34 C35 63.4(2) . . . . ?
C47 C46 C45 C44 -174.38(19) . . . . ?
C34A C33A C32A C31 -178.4(18) . . . . ?
C37A C34A C35A C36A -70.6(18) . . . . ?
C37A C34A C33A C28 93.5(17) . . . . ?
C37A C34A C33A C32A -87(2) . . . . ?
C35A C34A C37A C38A -61.8(19) . . . . ?
C35A C34A C33A C28 -140.2(16) . . . . ?
C35A C34A C33A C32A 39(2) . . . . ?
C33A C34A C37A C38A 65.3(18) . . . . ?
C33A C34A C35A C36A 163.5(14) . . . . ?

_olex2_date_sample_data_collection 2019-07-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.729
####################################################################### 
# 
# 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_hasj200604a
_database_code_depnum_ccdc_archive 'CCDC 2020202'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;University Erlangen
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H70 N2'
_chemical_formula_sum            'C43 H70 N2'
_chemical_formula_weight         615.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 H70 N2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9665(2)
_cell_length_b                   23.6431(4)
_cell_length_c                   15.0792(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.986(3)
_cell_angle_gamma                90
_cell_volume                     3927.57(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5780
_cell_measurement_theta_min      3.6680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1001
0 -1 0 0.1777
0 -1 0 0.1269
0 1 0 0.1376
-6 6 8 0.1136
-1 -10 7 0.1256
0 0 0 0.0896
0 0 0 0.1478
3 -10 4 0.1220
0 15 2 0.1070
5 2 5 0.1237
4 -9 3 0.1194
2 0 -2 0.0448
-4 0 -6 0.0858
0 -2 0 0.1776
2 1 -1 0.0675
-1 0 1 0.0928
-3 10 7 0.1200
2 1 0 0.0925
5 12 -1 0.0943

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.149
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 -0.0039 -0.4984 0.0341 0.1404 0.0882
0.0009 -1.0001 0.0001 0.0076 0.0331 -0.0556
0.0012 -0.9988 0.4995 -0.0406 0.0130 -0.0742
-0.0012 0.9988 -0.4995 0.0406 -0.0130 0.0742
-5.8863 5.7732 7.7048 -0.8707 0.2080 0.4457
-0.6953 -10.2818 6.9792 -0.6057 0.1459 -0.7822
-0.0004 -0.0013 -0.4994 0.0482 0.0201 0.0185
0.0004 0.0013 0.4994 -0.0482 -0.0201 -0.0185
3.0183 -9.8177 4.4910 -0.3167 -0.2167 -0.9234
0.2254 14.9928 1.7858 -0.2832 -0.5966 0.7509
4.7936 2.0196 4.6326 -0.3954 -0.8292 -0.3950
4.4241 -8.7547 3.1578 -0.1763 -0.3678 -0.9130
1.9977 0.0014 -1.5001 0.1729 -0.1803 -0.0838
-3.7866 0.3382 -6.0035 0.5240 0.6846 0.5067
0.0014 -2.0015 -0.4991 0.0634 0.0863 -0.0927
1.9972 1.0028 -1.0009 0.1171 -0.2335 -0.0466
-0.9987 -0.0001 0.9997 -0.1106 0.0801 0.0326
-3.2035 10.2781 7.1455 -0.8132 -0.2420 0.5293
1.9979 1.0054 -0.0021 0.0206 -0.2737 -0.0837
4.8899 11.6616 -0.9788 0.0747 -0.9365 0.3426

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14599
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.699
_diffrn_reflns_theta_min         3.692
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -13.00   1.00    1.50    --  -41.48 125.00  30.00   30
  2  ω   -116.00 -18.00   1.00    1.50    --  -41.48 -38.00-180.00   98
  3  ω    -85.00  -7.00   1.00    1.50    --  -41.48 125.00 120.00   78
  4  ω    102.00 175.00   1.00    6.00    --  104.33 125.00  30.00   73
  5  ω     38.00 106.00   1.00    6.00    --  104.33 -94.00 -30.00   68
  6  ω    107.00 158.00   1.00    6.00    --  104.33  77.00-180.00   51
  7  ω     75.00 177.00   1.00    6.00    --  104.33  61.00 120.00  102
  8  ω     28.00 132.00   1.00    6.00    --  104.33 -77.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140520000
_diffrn_orient_matrix_UB_12      -0.0075966000
_diffrn_orient_matrix_UB_13      -0.0965808000
_diffrn_orient_matrix_UB_21      -0.1203082000
_diffrn_orient_matrix_UB_22      -0.0332188000
_diffrn_orient_matrix_UB_23      -0.0400234000
_diffrn_orient_matrix_UB_31      -0.0698857000
_diffrn_orient_matrix_UB_32      0.0555625000
_diffrn_orient_matrix_UB_33      -0.0371830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6689
_reflns_number_total             7553
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_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
 C8-C11A \\sim C8-C11 \\sim C8-C10A \\sim C8-C10 \\sim C9-C8 \\sim C9A-C8
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C8, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(H9Ac)=Sof(C10A)=Sof(H10d)=Sof(H10e)=
 Sof(H10f)=Sof(C11A)=Sof(H11d)=Sof(H11e)=Sof(H11f)=1-FVAR(1)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C19(H19a,H19b), C21(H21a,H21b), C24(H24a,H24b), C26(H26a,H26b),
 C35(H35a,H35b), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C20(H20a,H20b,H20c),
 C22(H22a,H22b,H22c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C36(H36a,H36b,
 H36c), C38(H38a,H38b,H38c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C9A(H9Aa,H9Ab,H9Ac),
 C10A(H10d,H10e,H10f), C11A(H11d,H11e,H11f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.91998(8) 0.39596(3) 0.28073(6) 0.01936(18) Uani 1 1 d . . . . .
N2 N 0.52120(7) 0.41163(4) 0.29136(6) 0.01795(18) Uani 1 1 d . . . . .
C1 C 0.84237(9) 0.39639(4) 0.31951(7) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.70532(9) 0.38952(4) 0.26090(7) 0.0193(2) Uani 1 1 d . . . . .
H2A H 0.693657 0.390282 0.192198 0.023 Uiso 1 1 calc R U . . .
H2B H 0.684059 0.350827 0.274004 0.023 Uiso 1 1 calc R U . . .
C3 C 0.60902(9) 0.42893(4) 0.27033(7) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.89375(9) 0.39467(4) 0.43021(7) 0.0204(2) Uani 1 1 d . . . . .
C5 C 0.85049(10) 0.33950(5) 0.46046(8) 0.0249(2) Uani 1 1 d . . . . .
H5A H 0.761620 0.339261 0.435759 0.037 Uiso 1 1 calc R U . . .
H5B H 0.883809 0.336895 0.530902 0.037 Uiso 1 1 calc R U . . .
H5C H 0.878462 0.307151 0.433992 0.037 Uiso 1 1 calc R U . . .
C6 C 0.85267(10) 0.44555(5) 0.47307(8) 0.0247(2) Uani 1 1 d . . . . .
H6A H 0.888236 0.480222 0.459759 0.037 Uiso 1 1 calc R U . . .
H6B H 0.879587 0.440577 0.542865 0.037 Uiso 1 1 calc R U . . .
H6C H 0.763936 0.448331 0.443966 0.037 Uiso 1 1 calc R U . . .
C7 C 1.03262(9) 0.39440(5) 0.47113(8) 0.0258(2) Uani 1 1 d . . . . .
H7A H 1.061091 0.360420 0.449070 0.039 Uiso 1 1 calc R U . . .
H7B H 1.064024 0.394485 0.541662 0.039 Uiso 1 1 calc R U . . .
H7C H 1.061691 0.428106 0.448845 0.039 Uiso 1 1 calc R U . . .
C8 C 0.60094(9) 0.49053(4) 0.23444(7) 0.0207(2) Uani 1 1 d D . . . .
C12 C 0.88823(9) 0.39097(5) 0.18003(7) 0.0214(2) Uani 1 1 d . . . . .
C13 C 0.85142(9) 0.33843(5) 0.13345(8) 0.0242(2) Uani 1 1 d . . . . .
C14 C 0.82503(10) 0.33536(6) 0.03454(8) 0.0318(3) Uani 1 1 d . . . . .
H14 H 0.799669 0.300373 0.001841 0.038 Uiso 1 1 calc R U . . .
C15 C 0.83524(11) 0.38228(6) -0.01626(9) 0.0360(3) Uani 1 1 d . . . . .
H15 H 0.813147 0.379963 -0.083897 0.043 Uiso 1 1 calc R U . . .
C16 C 0.87770(10) 0.43267(6) 0.03158(8) 0.0319(3) Uani 1 1 d . . . . .
H16 H 0.886568 0.464455 -0.003658 0.038 Uiso 1 1 calc R U . . .
C17 C 0.90785(9) 0.43793(5) 0.13046(8) 0.0249(2) Uani 1 1 d . . . . .
C18 C 0.96708(9) 0.49203(5) 0.18228(8) 0.0254(2) Uani 1 1 d . . . . .
H18 H 0.963987 0.491558 0.247594 0.030 Uiso 1 1 calc R U . . .
C19 C 1.10205(10) 0.49285(5) 0.19594(8) 0.0285(2) Uani 1 1 d . . . . .
H19A H 1.107721 0.482302 0.134298 0.034 Uiso 1 1 calc R U . . .
H19B H 1.133544 0.531867 0.211905 0.034 Uiso 1 1 calc R U . . .
C20 C 1.18171(10) 0.45318(6) 0.27429(9) 0.0334(3) Uani 1 1 d . . . . .
H20A H 1.150148 0.414542 0.259937 0.050 Uiso 1 1 calc R U . . .
H20B H 1.181572 0.465032 0.336526 0.050 Uiso 1 1 calc R U . . .
H20C H 1.264840 0.454373 0.276988 0.050 Uiso 1 1 calc R U . . .
C21 C 0.90042(10) 0.54533(5) 0.12955(9) 0.0333(3) Uani 1 1 d . . . . .
H21A H 0.918387 0.551171 0.071445 0.040 Uiso 1 1 calc R U . . .
H21B H 0.811864 0.539278 0.108022 0.040 Uiso 1 1 calc R U . . .
C22 C 0.93551(12) 0.59843(5) 0.19141(12) 0.0419(3) Uani 1 1 d . . . . .
H22A H 0.888873 0.630672 0.154434 0.063 Uiso 1 1 calc R U . . .
H22B H 1.022423 0.605752 0.210555 0.063 Uiso 1 1 calc R U . . .
H22C H 0.917846 0.593059 0.249070 0.063 Uiso 1 1 calc R U . . .
C23 C 0.84414(10) 0.28495(5) 0.18718(8) 0.0258(2) Uani 1 1 d . . . . .
H23 H 0.845602 0.296599 0.251382 0.031 Uiso 1 1 calc R U . . .
C24 C 0.95568(12) 0.24714(6) 0.20511(10) 0.0365(3) Uani 1 1 d . . . . .
H24A H 0.940421 0.209461 0.226756 0.044 Uiso 1 1 calc R U . . .
H24B H 0.965658 0.241935 0.143465 0.044 Uiso 1 1 calc R U . . .
C25 C 1.07309(11) 0.27052(6) 0.27933(11) 0.0431(3) Uani 1 1 d . . . . .
H25A H 1.087206 0.308583 0.260139 0.065 Uiso 1 1 calc R U . . .
H25B H 1.140697 0.245801 0.283495 0.065 Uiso 1 1 calc R U . . .
H25C H 1.067157 0.272269 0.342281 0.065 Uiso 1 1 calc R U . . .
C26 C 0.72517(11) 0.25268(5) 0.13410(10) 0.0360(3) Uani 1 1 d . . . . .
H26A H 0.658059 0.280310 0.107803 0.043 Uiso 1 1 calc R U . . .
H26B H 0.731450 0.232097 0.079056 0.043 Uiso 1 1 calc R U . . .
C27 C 0.69393(12) 0.21052(5) 0.19769(11) 0.0414(3) Uani 1 1 d . . . . .
H27A H 0.615758 0.192611 0.160293 0.062 Uiso 1 1 calc R U . . .
H27B H 0.688711 0.230414 0.252969 0.062 Uiso 1 1 calc R U . . .
H27C H 0.757268 0.181495 0.220625 0.062 Uiso 1 1 calc R U . . .
C28 C 0.49845(8) 0.35391(4) 0.30543(7) 0.0190(2) Uani 1 1 d . . . . .
C29 C 0.44269(9) 0.31922(4) 0.22359(8) 0.0214(2) Uani 1 1 d . . . . .
C30 C 0.41208(10) 0.26389(5) 0.23797(8) 0.0258(2) Uani 1 1 d . . . . .
H30 H 0.375631 0.239708 0.183985 0.031 Uiso 1 1 calc R U . . .
C31 C 0.43387(10) 0.24368(5) 0.32940(9) 0.0283(2) Uani 1 1 d . . . . .
H31 H 0.413788 0.205739 0.337803 0.034 Uiso 1 1 calc R U . . .
C32 C 0.48493(10) 0.27876(5) 0.40862(8) 0.0250(2) Uani 1 1 d . . . . .
H32 H 0.498446 0.264679 0.470980 0.030 Uiso 1 1 calc R U . . .
C33 C 0.51695(9) 0.33452(4) 0.39843(8) 0.0206(2) Uani 1 1 d . . . . .
C34 C 0.40957(9) 0.34327(4) 0.12309(7) 0.0230(2) Uani 1 1 d . . . . .
H34 H 0.477174 0.369243 0.126725 0.028 Uiso 1 1 calc R U . . .
C35 C 0.39872(10) 0.29917(5) 0.04550(8) 0.0283(2) Uani 1 1 d . . . . .
H35A H 0.462871 0.270253 0.073016 0.034 Uiso 1 1 calc R U . . .
H35B H 0.319120 0.279966 0.025490 0.034 Uiso 1 1 calc R U . . .
C36 C 0.41054(13) 0.32571(6) -0.04259(9) 0.0389(3) Uani 1 1 d . . . . .
H36A H 0.406615 0.296022 -0.089063 0.058 Uiso 1 1 calc R U . . .
H36B H 0.488461 0.345512 -0.022875 0.058 Uiso 1 1 calc R U . . .
H36C H 0.344157 0.352660 -0.072434 0.058 Uiso 1 1 calc R U . . .
C37 C 0.29416(10) 0.38026(5) 0.09516(8) 0.0280(2) Uani 1 1 d . . . . .
H37A H 0.308338 0.409610 0.145213 0.034 Uiso 1 1 calc R U . . .
H37B H 0.280808 0.399822 0.033798 0.034 Uiso 1 1 calc R U . . .
C38 C 0.17937(11) 0.34773(6) 0.08359(10) 0.0378(3) Uani 1 1 d . . . . .
H38A H 0.158130 0.322046 0.028409 0.057 Uiso 1 1 calc R U . . .
H38B H 0.112666 0.374417 0.072777 0.057 Uiso 1 1 calc R U . . .
H38C H 0.193499 0.325793 0.142136 0.057 Uiso 1 1 calc R U . . .
C39 C 0.56632(9) 0.37413(4) 0.48441(7) 0.0208(2) Uani 1 1 d . . . . .
H39 H 0.628414 0.398457 0.473906 0.025 Uiso 1 1 calc R U . . .
C40 C 0.63203(9) 0.34309(5) 0.58019(8) 0.0249(2) Uani 1 1 d . . . . .
H40A H 0.571348 0.322567 0.597580 0.030 Uiso 1 1 calc R U . . .
H40B H 0.687824 0.314722 0.571580 0.030 Uiso 1 1 calc R U . . .
C41 C 0.70416(11) 0.38241(6) 0.66255(8) 0.0320(3) Uani 1 1 d . . . . .
H41A H 0.762497 0.403915 0.644982 0.048 Uiso 1 1 calc R U . . .
H41B H 0.747825 0.360040 0.720534 0.048 Uiso 1 1 calc R U . . .
H41C H 0.648636 0.408607 0.675192 0.048 Uiso 1 1 calc R U . . .
C42 C 0.46565(10) 0.41428(5) 0.48688(8) 0.0249(2) Uani 1 1 d . . . . .
H42A H 0.503085 0.442943 0.537763 0.030 Uiso 1 1 calc R U . . .
H42B H 0.430655 0.434486 0.424530 0.030 Uiso 1 1 calc R U . . .
C43 C 0.36300(11) 0.38540(6) 0.50540(10) 0.0355(3) Uani 1 1 d . . . . .
H43A H 0.325650 0.356553 0.455954 0.053 Uiso 1 1 calc R U . . .
H43B H 0.301833 0.413560 0.503083 0.053 Uiso 1 1 calc R U . . .
H43C H 0.395482 0.367496 0.569061 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5661(3) 0.48748(9) 0.12433(12) 0.0322(5) Uani 0.871(9) 1 d D . P A 1
H9A H 0.631650 0.469123 0.111383 0.048 Uiso 0.871(9) 1 calc R U P A 1
H9B H 0.553566 0.525819 0.097507 0.048 Uiso 0.871(9) 1 calc R U P A 1
H9C H 0.491200 0.465567 0.094384 0.048 Uiso 0.871(9) 1 calc R U P A 1
C10 C 0.50245(19) 0.52313(10) 0.2529(2) 0.0294(5) Uani 0.871(9) 1 d D . P A 1
H10A H 0.423444 0.505501 0.217095 0.044 Uiso 0.871(9) 1 calc R U P A 1
H10B H 0.501141 0.562359 0.231509 0.044 Uiso 0.871(9) 1 calc R U P A 1
H10C H 0.519360 0.522526 0.321921 0.044 Uiso 0.871(9) 1 calc R U P A 1
C11 C 0.7198(2) 0.52373(15) 0.2787(2) 0.0280(5) Uani 0.871(9) 1 d D . P A 1
H11A H 0.736781 0.531758 0.346475 0.042 Uiso 0.871(9) 1 calc R U P A 1
H11B H 0.712349 0.559382 0.243675 0.042 Uiso 0.871(9) 1 calc R U P A 1
H11C H 0.786215 0.501300 0.274168 0.042 Uiso 0.871(9) 1 calc R U P A 1
C9A C 0.513(2) 0.4909(7) 0.1283(10) 0.047(4) Uani 0.129(9) 1 d D . P A 2
H9AA H 0.540574 0.463464 0.092379 0.070 Uiso 0.129(9) 1 calc R U P A 2
H9AB H 0.511702 0.528805 0.101385 0.070 Uiso 0.129(9) 1 calc R U P A 2
H9AC H 0.431661 0.480840 0.123357 0.070 Uiso 0.129(9) 1 calc R U P A 2
C10A C 0.543(3) 0.5253(7) 0.294(2) 0.046(5) Uani 0.129(9) 1 d D . P A 2
H10D H 0.462255 0.510156 0.282643 0.069 Uiso 0.129(9) 1 calc R U P A 2
H10E H 0.535946 0.565038 0.274493 0.069 Uiso 0.129(9) 1 calc R U P A 2
H10F H 0.594656 0.522321 0.362955 0.069 Uiso 0.129(9) 1 calc R U P A 2
C11A C 0.7239(14) 0.5165(11) 0.250(2) 0.036(4) Uani 0.129(9) 1 d D . P A 2
H11D H 0.777815 0.513384 0.318453 0.055 Uiso 0.129(9) 1 calc R U P A 2
H11E H 0.713151 0.556506 0.231630 0.055 Uiso 0.129(9) 1 calc R U P A 2
H11F H 0.759767 0.496437 0.210962 0.055 Uiso 0.129(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.2762(13) . ?
N1 C12 1.4189(13) . ?
N2 C3 1.2777(13) . ?
N2 C28 1.4234(13) . ?
C1 C2 1.5378(13) . ?
C1 C4 1.5378(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5312(13) . ?
C3 C8 1.5434(14) . ?
C4 C5 1.5368(14) . ?
C4 C6 1.5344(14) . ?
C4 C7 1.5303(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5477(19) . ?
C8 C10 1.522(2) . ?
C8 C11 1.530(2) . ?
C8 C9A 1.533(10) . ?
C8 C10A 1.567(11) . ?
C8 C11A 1.525(13) . ?
C12 C13 1.4103(16) . ?
C12 C17 1.4084(15) . ?
C13 C14 1.4007(16) . ?
C13 C23 1.5224(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3805(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3826(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3959(16) . ?
C17 C18 1.5220(16) . ?
C18 H18 1.0000 . ?
C18 C19 1.5465(14) . ?
C18 C21 1.5367(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5180(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5221(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5402(15) . ?
C23 C26 1.5361(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5179(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5275(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.4135(15) . ?
C28 C33 1.4083(15) . ?
C29 C30 1.3981(15) . ?
C29 C34 1.5192(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.3842(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3849(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3981(15) . ?
C33 C39 1.5194(14) . ?
C34 H34 1.0000 . ?
C34 C35 1.5344(15) . ?
C34 C37 1.5476(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5247(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5237(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.5349(14) . ?
C39 C42 1.5457(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5214(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5235(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C12 123.53(9) . . ?
C3 N2 C28 124.58(9) . . ?
N1 C1 C2 122.64(9) . . ?
N1 C1 C4 116.31(9) . . ?
C4 C1 C2 120.37(8) . . ?
C1 C2 H2A 106.4 . . ?
C1 C2 H2B 106.4 . . ?
H2A C2 H2B 106.5 . . ?
C3 C2 C1 123.70(8) . . ?
C3 C2 H2A 106.4 . . ?
C3 C2 H2B 106.4 . . ?
N2 C3 C2 123.37(9) . . ?
N2 C3 C8 116.37(9) . . ?
C2 C3 C8 119.21(8) . . ?
C5 C4 C1 107.84(8) . . ?
C6 C4 C1 112.24(8) . . ?
C6 C4 C5 109.87(8) . . ?
C7 C4 C1 110.41(8) . . ?
C7 C4 C5 108.38(9) . . ?
C7 C4 C6 108.04(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 106.62(10) . . ?
C3 C8 C10A 105.9(7) . . ?
C10 C8 C3 111.15(12) . . ?
C10 C8 C9 108.45(12) . . ?
C10 C8 C11 108.33(15) . . ?
C11 C8 C3 114.26(17) . . ?
C11 C8 C9 107.84(14) . . ?
C9A C8 C3 107.2(6) . . ?
C9A C8 C10A 108.7(9) . . ?
C11A C8 C3 113.6(10) . . ?
C11A C8 C9A 112.7(11) . . ?
C11A C8 C10A 108.4(10) . . ?
C13 C12 N1 120.48(9) . . ?
C17 C12 N1 118.16(10) . . ?
C17 C12 C13 120.95(10) . . ?
C12 C13 C23 122.55(9) . . ?
C14 C13 C12 118.21(11) . . ?
C14 C13 C23 119.19(10) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.15(12) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.81(11) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.54(11) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 122.05(10) . . ?
C16 C17 C12 118.01(11) . . ?
C16 C17 C18 119.83(10) . . ?
C17 C18 H18 107.9 . . ?
C17 C18 C19 109.37(9) . . ?
C17 C18 C21 112.33(9) . . ?
C19 C18 H18 107.9 . . ?
C21 C18 H18 107.9 . . ?
C21 C18 C19 111.27(9) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.68(9) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C18 113.33(10) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23 107.7 . . ?
C13 C23 C24 110.47(10) . . ?
C13 C23 C26 111.66(9) . . ?
C24 C23 H23 107.7 . . ?
C26 C23 H23 107.7 . . ?
C26 C23 C24 111.50(10) . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.03(10) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C23 113.65(10) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 118.60(9) . . ?
C33 C28 N2 119.72(9) . . ?
C33 C28 C29 121.16(9) . . ?
C28 C29 C34 120.27(9) . . ?
C30 C29 C28 118.07(10) . . ?
C30 C29 C34 121.52(9) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.24(10) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.03(10) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.16(10) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C39 120.44(9) . . ?
C32 C33 C28 118.24(10) . . ?
C32 C33 C39 121.28(10) . . ?
C29 C34 H34 106.5 . . ?
C29 C34 C35 114.69(9) . . ?
C29 C34 C37 109.91(9) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C37 112.07(9) . . ?
C37 C34 H34 106.5 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.06(10) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 108.6 . . ?
C34 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C34 114.50(10) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 106.5 . . ?
C33 C39 C40 113.20(9) . . ?
C33 C39 C42 110.61(8) . . ?
C40 C39 H39 106.5 . . ?
C40 C39 C42 112.87(9) . . ?
C42 C39 H39 106.5 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.26(9) . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
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 . . ?
C39 C42 H42A 108.5 . . ?
C39 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 C39 114.89(9) . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -130.71(10) . . . . ?
N1 C1 C4 C5 -116.68(10) . . . . ?
N1 C1 C4 C6 122.16(10) . . . . ?
N1 C1 C4 C7 1.57(12) . . . . ?
N1 C12 C13 C14 -177.86(9) . . . . ?
N1 C12 C13 C23 -0.26(15) . . . . ?
N1 C12 C17 C16 179.34(9) . . . . ?
N1 C12 C17 C18 3.02(15) . . . . ?
N2 C3 C8 C9 -104.96(16) . . . . ?
N2 C3 C8 C10 13.05(17) . . . . ?
N2 C3 C8 C11 136.02(15) . . . . ?
N2 C3 C8 C9A -79.0(13) . . . . ?
N2 C3 C8 C10A 37.0(13) . . . . ?
N2 C3 C8 C11A 155.8(11) . . . . ?
N2 C28 C29 C30 -175.03(9) . . . . ?
N2 C28 C29 C34 0.76(14) . . . . ?
N2 C28 C33 C32 175.17(9) . . . . ?
N2 C28 C33 C39 -2.74(14) . . . . ?
C1 N1 C12 C13 -74.95(13) . . . . ?
C1 N1 C12 C17 112.24(11) . . . . ?
C1 C2 C3 N2 -123.34(11) . . . . ?
C1 C2 C3 C8 68.84(13) . . . . ?
C2 C1 C4 C5 54.13(11) . . . . ?
C2 C1 C4 C6 -67.03(11) . . . . ?
C2 C1 C4 C7 172.38(9) . . . . ?
C2 C3 C8 C9 63.70(16) . . . . ?
C2 C3 C8 C10 -178.29(14) . . . . ?
C2 C3 C8 C11 -55.32(17) . . . . ?
C2 C3 C8 C9A 89.7(13) . . . . ?
C2 C3 C8 C10A -154.3(13) . . . . ?
C2 C3 C8 C11A -35.5(11) . . . . ?
C3 N2 C28 C29 -78.10(12) . . . . ?
C3 N2 C28 C33 110.07(11) . . . . ?
C4 C1 C2 C3 59.08(13) . . . . ?
C12 N1 C1 C2 2.08(15) . . . . ?
C12 N1 C1 C4 172.66(9) . . . . ?
C12 C13 C14 C15 0.34(16) . . . . ?
C12 C13 C23 C24 -101.32(12) . . . . ?
C12 C13 C23 C26 134.00(11) . . . . ?
C12 C17 C18 C19 100.45(11) . . . . ?
C12 C17 C18 C21 -135.48(10) . . . . ?
C13 C12 C17 C16 6.56(15) . . . . ?
C13 C12 C17 C18 -169.75(9) . . . . ?
C13 C14 C15 C16 3.13(18) . . . . ?
C13 C23 C24 C25 70.81(14) . . . . ?
C13 C23 C26 C27 -161.42(11) . . . . ?
C14 C13 C23 C24 76.26(13) . . . . ?
C14 C13 C23 C26 -48.43(14) . . . . ?
C14 C15 C16 C17 -1.74(18) . . . . ?
C15 C16 C17 C12 -3.04(16) . . . . ?
C15 C16 C17 C18 173.36(11) . . . . ?
C16 C17 C18 C19 -75.80(12) . . . . ?
C16 C17 C18 C21 48.27(14) . . . . ?
C17 C12 C13 C14 -5.25(15) . . . . ?
C17 C12 C13 C23 172.35(9) . . . . ?
C17 C18 C19 C20 -74.71(12) . . . . ?
C17 C18 C21 C22 164.65(10) . . . . ?
C19 C18 C21 C22 -72.34(13) . . . . ?
C21 C18 C19 C20 160.60(11) . . . . ?
C23 C13 C14 C15 -177.35(10) . . . . ?
C24 C23 C26 C27 74.47(14) . . . . ?
C26 C23 C24 C25 -164.41(11) . . . . ?
C28 N2 C3 C2 -2.30(15) . . . . ?
C28 N2 C3 C8 165.84(9) . . . . ?
C28 C29 C30 C31 0.93(15) . . . . ?
C28 C29 C34 C35 156.58(9) . . . . ?
C28 C29 C34 C37 -76.10(11) . . . . ?
C28 C33 C39 C40 -154.73(9) . . . . ?
C28 C33 C39 C42 77.46(11) . . . . ?
C29 C28 C33 C32 3.55(14) . . . . ?
C29 C28 C33 C39 -174.35(9) . . . . ?
C29 C30 C31 C32 1.16(17) . . . . ?
C29 C34 C35 C36 -159.62(10) . . . . ?
C29 C34 C37 C38 -66.33(12) . . . . ?
C30 C29 C34 C35 -27.78(14) . . . . ?
C30 C29 C34 C37 99.54(11) . . . . ?
C30 C31 C32 C33 -0.92(17) . . . . ?
C31 C32 C33 C28 -1.40(15) . . . . ?
C31 C32 C33 C39 176.49(10) . . . . ?
C32 C33 C39 C40 27.42(13) . . . . ?
C32 C33 C39 C42 -100.38(11) . . . . ?
C33 C28 C29 C30 -3.32(14) . . . . ?
C33 C28 C29 C34 172.47(9) . . . . ?
C33 C39 C40 C41 167.76(9) . . . . ?
C33 C39 C42 C43 66.34(12) . . . . ?
C34 C29 C30 C31 -174.80(10) . . . . ?
C35 C34 C37 C38 62.44(13) . . . . ?
C37 C34 C35 C36 74.17(12) . . . . ?
C40 C39 C42 C43 -61.65(12) . . . . ?
C42 C39 C40 C41 -65.62(12) . . . . ?


_olex2_date_sample_data_collection 2020-06-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.161
_oxdiff_exptl_absorpt_empirical_full_min 0.870
