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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21n
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H60 K2 Mg N2 O3'
_chemical_formula_sum            'C36 H60 K2 Mg N2 O3'
_chemical_formula_weight         671.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.690(3)
_cell_length_b                   20.959(4)
_cell_length_c                   14.541(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.25(3)
_cell_angle_gamma                90
_cell_volume                     3836.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19553
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      1.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.174
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.255
_diffrn_reflns_theta_min         1.714
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4805
_reflns_number_total             8430
_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     >2sigma(I)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.961
_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)+(0.0793P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1558
_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
 C16A-C14A
 1.54 with sigma of 0.001
 C14A-C15A
 1.54 with sigma of 0.001
 C15B-C14B
 1.54 with sigma of 0.001
 C16B-C14B
 1.54 with sigma of 0.001
 C6-C14A
 1.5 with sigma of 0.01
 C14B-C6
 1.5 with sigma of 0.001
 C14A-C6
 1.5 with sigma of 0.001
 C12-C11
 1.54 with sigma of 0.001
 C11-C13
 1.54 with sigma of 0.001
 C13A-C11A
 1.54 with sigma of 0.001
 C11A-C12A
 1.54 with sigma of 0.001
 C10-C11
 1.5 with sigma of 0.001
 C11A-C10
 1.5 with sigma of 0.001
 C34A-C33A
 1.5 with sigma of 0.001
 C34B-C33B
 1.5 with sigma of 0.001
 C35B-C36B
 1.5 with sigma of 0.001
 C35A-C36A
 1.5 with sigma of 0.001
 O3-C35B
 1.45 with sigma of 0.001
 C35A-O3
 1.45 with sigma of 0.001
 C33A-O3
 1.45 with sigma of 0.001
 C33B-O3
 1.45 with sigma of 0.001
 C13-C11
 1.5 with sigma of 0.005
 C12-C11
 1.5 with sigma of 0.005
 C23-C24
 1.5 with sigma of 0.005
 C23-C24
 1.5 with sigma of 0.005
 C23-C25
 1.5 with sigma of 0.005
 C28-C26
 1.5 with sigma of 0.005
 C26-C27
 1.5 with sigma of 0.005
3. Restrained planarity
 C10, C5, C9, C8, C7, C6, C14B, C14A
 with sigma of 0.01
 C11, C11A, C10, C9, C8, C7, C6, C5
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C15A) = Uanis(C15B) = Uanis(C16B) = Uanis(C16A)
Uanis(C14B) = Uanis(C14A)
Uanis(C11A) = Uanis(C11)
Uanis(C12) = Uanis(C12A) = Uanis(C13A) = Uanis(C13)
Uanis(C34A) = Uanis(C34B) = Uanis(C33A) = Uanis(C33B) = Uanis(C35A) =
Uanis(C35B) = Uanis(C36B) = Uanis(C36A)
5. Others
 Sof(C32A)=Sof(H32d)=Sof(H32e)=Sof(H32f)=Sof(C31A)=Sof(H31c)=Sof(H31d)=1-FVAR(1)
 Sof(C31B)=Sof(H31a)=Sof(H31b)=Sof(C32B)=Sof(H32a)=Sof(H32b)=Sof(H32c)=FVAR(1)
 Sof(C34B)=Sof(H34d)=Sof(H34e)=Sof(H34f)=Sof(C33B)=Sof(H33c)=Sof(H33d)=
 Sof(C35B)=Sof(H35c)=Sof(H35d)=Sof(C36B)=Sof(H36d)=Sof(H36e)=Sof(H36f)=1-FVAR(2)
 Sof(C36A)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C33A)=Sof(H33a)=Sof(H33b)=
 Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=Sof(C35A)=Sof(H35a)=Sof(H35b)=FVAR(2)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15d)=Sof(H15e)=Sof(H15f)=Sof(C16A)=
 Sof(H16d)=Sof(H16e)=Sof(H16f)=1-FVAR(3)
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C16B)=
 Sof(H16a)=Sof(H16b)=Sof(H16c)=FVAR(3)
 Sof(C11A)=Sof(H11A)=Sof(C13A)=Sof(H13d)=Sof(H13e)=Sof(H13f)=Sof(C12A)=
 Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(4)
 Sof(C11)=Sof(H11)=Sof(C13)=Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C12)=Sof(H12a)=
 Sof(H12b)=Sof(H12c)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C26(H26), C23(H23), C14B(H14B), C14A(H14A), C11A(H11A)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29a,H29b), C31B(H31a,H31b), C31A(H31c,H31d), C33A(H33a,H33b), C35A(H35a,
 H35b), C33B(H33c,H33d), C35B(H35c,H35d)
6.c Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C36A(H36a,H36b,H36c), C34A(H34a,H34b,H34c), C34B(H34d,H34e,
 H34f), C36B(H36d,H36e,H36f)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C8(H8), C19(H19), C21(H21), C20(H20)
6.e Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C12(H12a,H12b,H12c), C3(H3a,H3b,H3c), C30(H30a,H30b,
 H30c), C28(H28a,H28b,H28c), C27(H27a,H27b,H27c), C25(H25a,H25b,H25c), C24(H24a,
 H24b,H24c), C32B(H32a,H32b,H32c), C32A(H32d,H32e,H32f), C15B(H15a,H15b,H15c),
 C16B(H16a,H16b,H16c), C15A(H15d,H15e,H15f), C16A(H16d,H16e,H16f), C13A(H13d,
 H13e,H13f), C12A(H12d,H12e,H12f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
K1 K 0.33355(6) 0.37605(4) 0.64689(5) 0.0462(2) Uani 1 1 d . . . . .
C4 C 0.4154(2) 0.27714(16) 0.45766(19) 0.0382(7) Uani 1 1 d . . . . .
H4A H 0.3460 0.2592 0.4587 0.057 Uiso 1 1 calc R . . . .
H4B H 0.4579 0.2483 0.4266 0.057 Uiso 1 1 calc R . . . .
H4C H 0.4094 0.3171 0.4252 0.057 Uiso 1 1 calc R . . . .
C2 C 0.4672(2) 0.28777(14) 0.55579(18) 0.0314(6) Uani 1 1 d . . . . .
C1 C 0.5344(2) 0.33667(13) 0.57919(17) 0.0285(6) Uani 1 1 d . . . . .
C10 C 0.2911(2) 0.17317(14) 0.64142(15) 0.0451(8) Uani 1 1 d D . . . .
C7 C 0.3945(3) 0.08470(17) 0.5440(2) 0.0498(8) Uani 1 1 d . . . . .
H7 H 0.4289 0.0546 0.5114 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3903(2) 0.19060(15) 0.61257(17) 0.0379(7) Uani 1 1 d . . . . .
C6 C 0.44181(19) 0.14408(15) 0.5613(2) 0.0416(7) Uani 1 1 d D . . . .
C9 C 0.2495(3) 0.11322(18) 0.6229(2) 0.0536(9) Uani 1 1 d . . . . .
H9 H 0.1859 0.1024 0.6445 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2992(3) 0.06859(18) 0.5730(2) 0.0563(10) Uani 1 1 d . . . . .
H8 H 0.2689 0.0287 0.5596 0.068 Uiso 1 1 calc R . . . .
C11 C 0.2367(6) 0.2175(3) 0.7014(2) 0.0538(9) Uani 0.48(3) 1 d D . P A 1
H11 H 0.2932 0.2461 0.7289 0.065 Uiso 0.48(3) 1 calc R . P A 1
C13 C 0.1646(12) 0.2601(7) 0.6342(9) 0.0658(12) Uani 0.48(3) 1 d D . P A 1
H13A H 0.2064 0.2806 0.5921 0.099 Uiso 0.48(3) 1 calc GR . P A 1
H13B H 0.1318 0.2919 0.6687 0.099 Uiso 0.48(3) 1 calc GR . P A 1
H13C H 0.1107 0.2344 0.5998 0.099 Uiso 0.48(3) 1 calc GR . P A 1
C12 C 0.2023(14) 0.1810(8) 0.7845(8) 0.0658(12) Uani 0.48(3) 1 d D . P A 1
H12A H 0.1484 0.1505 0.7627 0.099 Uiso 0.48(3) 1 calc GR . P A 1
H12B H 0.1746 0.2105 0.8258 0.099 Uiso 0.48(3) 1 calc GR . P A 1
H12C H 0.2625 0.1592 0.8167 0.099 Uiso 0.48(3) 1 calc GR . P A 1
N2 N 0.42665(18) 0.25259(12) 0.62758(15) 0.0331(5) Uani 1 1 d . . . . .
C3 C 0.5728(3) 0.38096(15) 0.50852(18) 0.0368(7) Uani 1 1 d . . . . .
H3A H 0.5216 0.4143 0.4937 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.5816 0.3574 0.4534 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.6396 0.3994 0.5336 0.055 Uiso 1 1 calc GR . . . .
O1 O 0.60634(17) 0.24738(10) 0.84017(13) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.39266(18) 0.33214(11) 0.81129(13) 0.0452(6) Uani 1 1 d . . . . .
C29 C 0.6135(3) 0.18596(19) 0.8735(3) 0.0604(10) Uani 1 1 d . . . . .
H29A H 0.6402 0.1869 0.9389 0.072 Uiso 1 1 calc R . . . .
H29B H 0.6641 0.1625 0.8418 0.072 Uiso 1 1 calc R . . . .
C30 C 0.5082(4) 0.1513(2) 0.8606(3) 0.0872(15) Uani 1 1 d . . . . .
H30A H 0.4889 0.1417 0.7961 0.131 Uiso 1 1 calc GR . . . .
H30B H 0.4545 0.1779 0.8818 0.131 Uiso 1 1 calc GR . . . .
H30C H 0.5141 0.1124 0.8956 0.131 Uiso 1 1 calc GR . . . .
Mg1 Mg 0.49770(8) 0.28593(5) 0.75566(6) 0.0330(2) Uani 1 1 d . . . . .
N1 N 0.55874(18) 0.35336(11) 0.67356(15) 0.0301(5) Uani 1 1 d . . . . .
C17 C 0.6511(2) 0.38601(13) 0.70607(17) 0.0301(6) Uani 1 1 d . . . . .
C26 C 0.7735(2) 0.30386(14) 0.64168(19) 0.0389(7) Uani 1 1 d D . . . .
H26 H 0.7041 0.2873 0.6148 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7542(2) 0.36541(15) 0.69228(19) 0.0353(7) Uani 1 1 d . . . . .
C28 C 0.8245(3) 0.25440(16) 0.7087(2) 0.0480(8) Uani 1 1 d D . . . .
H28A H 0.8915 0.2701 0.7380 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.8356 0.2158 0.6757 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.7787 0.2458 0.7550 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.8393(3) 0.31397(19) 0.5633(2) 0.0559(9) Uani 1 1 d D . . . .
H27A H 0.8046 0.3443 0.5202 0.084 Uiso 1 1 calc GR . . . .
H27B H 0.8471 0.2742 0.5321 0.084 Uiso 1 1 calc GR . . . .
H27C H 0.9081 0.3299 0.5877 0.084 Uiso 1 1 calc GR . . . .
C22 C 0.6430(2) 0.44089(14) 0.76308(18) 0.0334(6) Uani 1 1 d . . . . .
C23 C 0.5346(3) 0.46678(13) 0.77782(17) 0.0376(7) Uani 1 1 d D . . . .
H23 H 0.4880 0.4301 0.7833 0.045 Uiso 1 1 calc R . . . .
C19 C 0.8417(3) 0.39942(16) 0.7317(2) 0.0433(8) Uani 1 1 d . . . . .
H19 H 0.9089 0.3859 0.7210 0.052 Uiso 1 1 calc R . . . .
C21 C 0.7336(3) 0.47240(15) 0.8017(2) 0.0420(8) Uani 1 1 d . . . . .
H21 H 0.7272 0.5079 0.8390 0.050 Uiso 1 1 calc R . . . .
C20 C 0.8337(3) 0.45213(17) 0.7860(2) 0.0471(8) Uani 1 1 d . . . . .
H20 H 0.8942 0.4739 0.8118 0.056 Uiso 1 1 calc R . . . .
C25 C 0.4878(3) 0.50476(16) 0.6936(2) 0.0489(8) Uani 1 1 d D . . . .
H25A H 0.5302 0.5421 0.6876 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.4165 0.5173 0.7008 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.4870 0.4789 0.6390 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.5342(3) 0.50650(17) 0.8644(2) 0.0552(9) Uani 1 1 d D . . . .
H24A H 0.5667 0.4828 0.9170 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.4623 0.5168 0.8729 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.5734 0.5452 0.8585 0.083 Uiso 1 1 calc GR . . . .
C31B C 0.3652(7) 0.3450(6) 0.9003(6) 0.048(2) Uani 0.65(2) 1 d . . P B 1
H31A H 0.3145 0.3132 0.9152 0.058 Uiso 0.65(2) 1 calc R . P B 1
H31B H 0.3304 0.3863 0.8993 0.058 Uiso 0.65(2) 1 calc R . P B 1
C32B C 0.4576(11) 0.3453(4) 0.9749(5) 0.056(3) Uani 0.65(2) 1 d . . P B 1
H32A H 0.5051 0.3793 0.9639 0.084 Uiso 0.65(2) 1 calc GR . P B 1
H32B H 0.4944 0.3053 0.9748 0.084 Uiso 0.65(2) 1 calc GR . P B 1
H32C H 0.4328 0.3514 1.0340 0.084 Uiso 0.65(2) 1 calc GR . P B 1
C32A C 0.397(2) 0.3673(13) 0.9635(10) 0.073(6) Uani 0.35(2) 1 d . . P B 2
H32D H 0.3640 0.4067 0.9414 0.109 Uiso 0.35(2) 1 calc GR . P B 2
H32E H 0.4724 0.3720 0.9709 0.109 Uiso 0.35(2) 1 calc GR . P B 2
H32F H 0.3738 0.3566 1.0220 0.109 Uiso 0.35(2) 1 calc GR . P B 2
C31A C 0.364(2) 0.3152(16) 0.8948(17) 0.096(8) Uani 0.35(2) 1 d . . P B 2
H31C H 0.3994 0.2756 0.9155 0.116 Uiso 0.35(2) 1 calc R . P B 2
H31D H 0.2883 0.3086 0.8895 0.116 Uiso 0.35(2) 1 calc R . P B 2
O3 O 0.19487(18) 0.46529(11) 0.59188(15) 0.0533(6) Uani 1 1 d D . . . .
C36A C 0.2540(6) 0.4760(3) 0.4517(5) 0.0554(7) Uani 0.547(7) 1 d D . P C 1
H36A H 0.2267 0.4839 0.3881 0.083 Uiso 0.547(7) 1 calc R . P C 1
H36B H 0.2543 0.4309 0.4634 0.083 Uiso 0.547(7) 1 calc R . P C 1
H36C H 0.3251 0.4922 0.4639 0.083 Uiso 0.547(7) 1 calc R . P C 1
C33A C 0.1346(6) 0.4859(3) 0.6650(4) 0.0554(7) Uani 0.547(7) 1 d D . P C 1
H33A H 0.0602 0.4879 0.6399 0.066 Uiso 0.547(7) 1 calc R . P C 1
H33B H 0.1569 0.5288 0.6834 0.066 Uiso 0.547(7) 1 calc R . P C 1
C34A C 0.1451(6) 0.4446(4) 0.7499(4) 0.0554(7) Uani 0.547(7) 1 d D . P C 1
H34A H 0.1296 0.4011 0.7323 0.083 Uiso 0.547(7) 1 calc R . P C 1
H34B H 0.0962 0.4588 0.7908 0.083 Uiso 0.547(7) 1 calc R . P C 1
H34C H 0.2163 0.4474 0.7811 0.083 Uiso 0.547(7) 1 calc R . P C 1
C35A C 0.1851(6) 0.5087(3) 0.5138(4) 0.0554(7) Uani 0.547(7) 1 d D . P C 1
H35A H 0.2117 0.5509 0.5317 0.066 Uiso 0.547(7) 1 calc R . P C 1
H35B H 0.1121 0.5120 0.4848 0.066 Uiso 0.547(7) 1 calc R . P C 1
C34B C 0.1319(7) 0.4667(4) 0.7311(5) 0.0554(7) Uani 0.453(7) 1 d D . P C 2
H34D H 0.1213 0.4219 0.7199 0.083 Uiso 0.453(7) 1 calc R . P C 2
H34E H 0.0793 0.4823 0.7676 0.083 Uiso 0.453(7) 1 calc R . P C 2
H34F H 0.2014 0.4737 0.7639 0.083 Uiso 0.453(7) 1 calc R . P C 2
C33B C 0.1219(7) 0.5017(4) 0.6404(5) 0.0554(7) Uani 0.453(7) 1 d D . P C 2
H33C H 0.0500 0.4999 0.6087 0.066 Uiso 0.453(7) 1 calc R . P C 2
H33D H 0.1439 0.5458 0.6484 0.066 Uiso 0.453(7) 1 calc R . P C 2
C35B C 0.1992(7) 0.4857(4) 0.4971(3) 0.0554(7) Uani 0.453(7) 1 d D . P C 2
H35C H 0.2069 0.5318 0.4972 0.066 Uiso 0.453(7) 1 calc R . P C 2
H35D H 0.1314 0.4759 0.4614 0.066 Uiso 0.453(7) 1 calc R . P C 2
C36B C 0.2851(7) 0.4579(4) 0.4474(6) 0.0554(7) Uani 0.453(7) 1 d D . P C 2
H36D H 0.3532 0.4711 0.4777 0.083 Uiso 0.453(7) 1 calc R . P C 2
H36E H 0.2765 0.4726 0.3844 0.083 Uiso 0.453(7) 1 calc R . P C 2
H36F H 0.2806 0.4122 0.4483 0.083 Uiso 0.453(7) 1 calc R . P C 2
C14B C 0.5518(2) 0.1584(4) 0.5393(4) 0.0495(11) Uani 0.547(11) 1 d D . P D 1
H14B H 0.5604 0.2039 0.5267 0.059 Uiso 0.547(11) 1 calc R . P D 1
C15B C 0.5831(7) 0.1169(4) 0.4598(7) 0.0589(11) Uani 0.547(11) 1 d D . P D 1
H15A H 0.5926 0.0735 0.4806 0.088 Uiso 0.547(11) 1 calc GR . P D 1
H15B H 0.6483 0.1325 0.4411 0.088 Uiso 0.547(11) 1 calc GR . P D 1
H15C H 0.5280 0.1187 0.4082 0.088 Uiso 0.547(11) 1 calc GR . P D 1
C16B C 0.6223(6) 0.1377(5) 0.6285(5) 0.0589(11) Uani 0.547(11) 1 d D . P D 1
H16A H 0.6134 0.1671 0.6775 0.088 Uiso 0.547(11) 1 calc GR . P D 1
H16B H 0.6953 0.1374 0.6175 0.088 Uiso 0.547(11) 1 calc GR . P D 1
H16C H 0.6020 0.0957 0.6458 0.088 Uiso 0.547(11) 1 calc GR . P D 1
C14A C 0.5506(2) 0.1518(6) 0.5326(5) 0.0495(11) Uani 0.453(11) 1 d D . P D 2
H14A H 0.5647 0.1977 0.5377 0.059 Uiso 0.453(11) 1 calc R . P D 2
C15A C 0.5631(8) 0.1355(5) 0.4314(7) 0.0589(11) Uani 0.453(11) 1 d D . P D 2
H15D H 0.5555 0.0903 0.4221 0.088 Uiso 0.453(11) 1 calc GR . P D 2
H15E H 0.6322 0.1485 0.4183 0.088 Uiso 0.453(11) 1 calc GR . P D 2
H15F H 0.5096 0.1573 0.3906 0.088 Uiso 0.453(11) 1 calc GR . P D 2
C16A C 0.6383(7) 0.1212(5) 0.6016(7) 0.0589(11) Uani 0.453(11) 1 d D . P D 2
H16D H 0.6329 0.1367 0.6629 0.088 Uiso 0.453(11) 1 calc GR . P D 2
H16E H 0.7066 0.1321 0.5844 0.088 Uiso 0.453(11) 1 calc GR . P D 2
H16F H 0.6299 0.0757 0.6004 0.088 Uiso 0.453(11) 1 calc GR . P D 2
C11A C 0.2369(5) 0.2176(3) 0.7015(2) 0.0538(9) Uani 0.52(3) 1 d D . P A 2
H11A H 0.2884 0.2490 0.7296 0.065 Uiso 0.52(3) 1 calc R . P A 2
C13A C 0.1415(9) 0.2525(7) 0.6480(9) 0.0658(12) Uani 0.52(3) 1 d D . P A 2
H13D H 0.1647 0.2762 0.5977 0.099 Uiso 0.52(3) 1 calc GR . P A 2
H13E H 0.1114 0.2812 0.6890 0.099 Uiso 0.52(3) 1 calc GR . P A 2
H13F H 0.0889 0.2219 0.6238 0.099 Uiso 0.52(3) 1 calc GR . P A 2
C12A C 0.1744(12) 0.1902(8) 0.7766(8) 0.0658(12) Uani 0.52(3) 1 d D . P A 2
H12D H 0.1141 0.1668 0.7477 0.099 Uiso 0.52(3) 1 calc GR . P A 2
H12E H 0.1506 0.2246 0.8126 0.099 Uiso 0.52(3) 1 calc GR . P A 2
H12F H 0.2194 0.1623 0.8164 0.099 Uiso 0.52(3) 1 calc GR . P A 2
K2 K 0.73109(6) 0.33645(3) 0.91039(5) 0.04245(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C2 2.936(3) . ?
K1 C1 2.964(3) . ?
K1 N2 2.873(3) . ?
K1 O2 2.583(2) . ?
K1 Mg1 3.0945(14) . ?
K1 N1 2.875(3) . ?
K1 O3 2.623(2) . ?
K1 C34A 3.306(7) . ?
K1 C34B 3.529(8) . ?
K1 C36B 3.360(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C2 1.510(4) . ?
C4 K2 3.347(3) 4_565 ?
C2 C1 1.349(4) . ?
C2 N2 1.426(3) . ?
C1 C3 1.510(4) . ?
C1 N1 1.412(3) . ?
C10 C5 1.424(4) . ?
C10 C9 1.376(5) . ?
C10 C11 1.5004(11) . ?
C10 C11A 1.5004(11) . ?
C10 K2 3.355(2) 4_565 ?
C7 H7 0.9300 . ?
C7 C6 1.391(5) . ?
C7 C8 1.372(5) . ?
C7 K2 3.128(3) 4_565 ?
C5 C6 1.435(4) . ?
C5 N2 1.387(4) . ?
C5 K2 3.398(3) 4_565 ?
C6 C14B 1.5005(11) . ?
C6 C14A 1.5003(11) . ?
C6 K2 3.263(3) 4_565 ?
C9 H9 0.9300 . ?
C9 C8 1.384(6) . ?
C9 K2 3.245(3) 4_565 ?
C8 H8 0.9300 . ?
C8 K2 3.128(3) 4_565 ?
C11 H11 0.9800 . ?
C11 C13 1.5383(11) . ?
C11 C12 1.5384(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N2 Mg1 2.085(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O1 C29 1.374(4) . ?
O1 Mg1 1.907(2) . ?
O1 K2 2.574(2) . ?
O2 Mg1 1.908(2) . ?
O2 C31B 1.408(10) . ?
O2 C31A 1.36(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.512(6) . ?
C29 K2 3.502(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Mg1 N1 2.063(2) . ?
Mg1 K2 3.6432(16) . ?
N1 C17 1.387(4) . ?
C17 C18 1.417(4) . ?
C17 C22 1.429(4) . ?
C17 K2 3.190(3) . ?
C26 H26 0.9800 . ?
C26 C18 1.520(4) . ?
C26 C28 1.511(3) . ?
C26 C27 1.511(3) . ?
C18 C19 1.381(4) . ?
C18 K2 3.278(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 C23 1.519(4) . ?
C22 C21 1.382(4) . ?
C22 K2 3.166(3) . ?
C23 H23 0.9800 . ?
C23 C25 1.518(3) . ?
C23 C24 1.510(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(5) . ?
C19 K2 3.373(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(5) . ?
C21 K2 3.260(3) . ?
C20 H20 0.9300 . ?
C20 K2 3.382(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31B H31A 0.9700 . ?
C31B H31B 0.9700 . ?
C31B C32B 1.494(15) . ?
C32B H32A 0.9600 . ?
C32B H32B 0.9600 . ?
C32B H32C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C32A C31A 1.50(4) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
O3 C33A 1.4515(11) . ?
O3 C35A 1.4483(10) . ?
O3 C33B 1.4493(11) . ?
O3 C35B 1.4506(11) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C36A C35A 1.4998(11) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.4999(10) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C34B C33B 1.4997(11) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C35B C36B 1.5002(11) . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C14B H14B 0.9800 . ?
C14B C15B 1.5399(11) . ?
C14B C16B 1.5413(11) . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C14A H14A 0.9800 . ?
C14A C15A 1.5398(11) . ?
C14A C16A 1.5404(11) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C11A H11A 0.9800 . ?
C11A C13A 1.5395(11) . ?
C11A C12A 1.5400(11) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
K2 C10 3.355(2) 4_666 ?
K2 C7 3.128(3) 4_666 ?
K2 C6 3.263(3) 4_666 ?
K2 C9 3.245(3) 4_666 ?
K2 C8 3.128(3) 4_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 K1 C1 26.44(8) . . ?
C2 K1 Mg1 57.05(6) . . ?
C2 K1 C34A 165.98(15) . . ?
C2 K1 C34B 168.95(17) . . ?
C2 K1 C36B 89.17(14) . . ?
C1 K1 Mg1 56.50(6) . . ?
C1 K1 C34A 166.72(16) . . ?
C1 K1 C34B 163.18(17) . . ?
C1 K1 C36B 85.80(14) . . ?
N2 K1 C2 28.39(7) . . ?
N2 K1 C1 48.32(7) . . ?
N2 K1 Mg1 40.68(5) . . ?
N2 K1 N1 56.64(7) . . ?
N2 K1 C34A 139.94(13) . . ?
N2 K1 C34B 147.59(15) . . ?
N2 K1 C36B 114.10(14) . . ?
O2 K1 C2 94.37(7) . . ?
O2 K1 C1 92.68(8) . . ?
O2 K1 N2 72.22(7) . . ?
O2 K1 Mg1 37.95(5) . . ?
O2 K1 N1 69.43(7) . . ?
O2 K1 O3 129.91(7) . . ?
O2 K1 C34A 82.96(12) . . ?
O2 K1 C34B 90.53(14) . . ?
O2 K1 C36B 168.88(19) . . ?
Mg1 K1 C34A 120.81(11) . . ?
Mg1 K1 C34B 128.48(13) . . ?
Mg1 K1 C36B 142.28(13) . . ?
N1 K1 C2 48.36(7) . . ?
N1 K1 C1 27.94(7) . . ?
N1 K1 Mg1 40.23(5) . . ?
N1 K1 C34A 140.74(15) . . ?
N1 K1 C34B 142.60(17) . . ?
N1 K1 C36B 105.75(15) . . ?
O3 K1 C2 135.67(7) . . ?
O3 K1 C1 132.03(7) . . ?
O3 K1 N2 151.74(8) . . ?
O3 K1 Mg1 166.79(6) . . ?
O3 K1 N1 140.93(7) . . ?
O3 K1 C34A 48.13(11) . . ?
O3 K1 C34B 39.97(13) . . ?
O3 K1 C36B 47.92(13) . . ?
C36B K1 C34B 87.87(13) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4 K2 120.55(19) . 4_565 ?
K2 C4 H4B 82.8 4_565 . ?
K2 C4 H4C 120.7 4_565 . ?
C4 C2 K1 108.17(19) . . ?
C1 C2 K1 77.91(16) . . ?
C1 C2 C4 122.4(2) . . ?
C1 C2 N2 118.9(2) . . ?
N2 C2 K1 73.33(14) . . ?
N2 C2 C4 117.4(3) . . ?
C2 C1 K1 75.65(16) . . ?
C2 C1 C3 122.9(2) . . ?
C2 C1 N1 119.1(2) . . ?
C3 C1 K1 114.79(18) . . ?
N1 C1 K1 72.52(14) . . ?
N1 C1 C3 117.3(2) . . ?
C5 C10 C11 120.0(4) . . ?
C5 C10 C11A 119.9(4) . . ?
C5 C10 K2 79.49(11) . 4_565 ?
C9 C10 C5 120.5(3) . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 C11A 119.2(4) . . ?
C9 C10 K2 73.49(12) . 4_565 ?
C11 C10 K2 123.83(18) . 4_565 ?
C11A C10 K2 123.88(17) . 4_565 ?
C6 C7 H7 118.6 . . ?
C6 C7 K2 82.92(18) . 4_565 ?
C8 C7 H7 118.6 . . ?
C8 C7 C6 122.8(3) . . ?
C8 C7 K2 77.31(19) . 4_565 ?
K2 C7 H7 111.0 4_565 . ?
C10 C5 C6 117.2(3) . . ?
C10 C5 K2 76.17(11) . 4_565 ?
C6 C5 K2 72.37(14) . 4_565 ?
N2 C5 C10 118.9(3) . . ?
N2 C5 C6 123.6(3) . . ?
N2 C5 K2 116.25(15) . 4_565 ?
C7 C6 C5 119.1(3) . . ?
C7 C6 C14B 122.2(5) . . ?
C7 C6 C14A 116.0(6) . . ?
C7 C6 K2 72.06(16) . 4_565 ?
C5 C6 C14B 118.1(4) . . ?
C5 C6 C14A 124.5(6) . . ?
C5 C6 K2 82.86(14) . 4_565 ?
C14B C6 K2 122.5(2) . 4_565 ?
C14A C6 K2 120.3(2) . 4_565 ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 K2 82.51(13) . 4_565 ?
C8 C9 H9 119.0 . . ?
C8 C9 K2 72.77(16) . 4_565 ?
K2 C9 H9 116.1 4_565 . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 K2 77.35(18) . 4_565 ?
C9 C8 H8 120.9 . . ?
C9 C8 K2 82.23(17) . 4_565 ?
K2 C8 H8 110.2 4_565 . ?
C10 C11 H11 104.5 . . ?
C10 C11 C13 105.7(7) . . ?
C10 C11 C12 110.2(8) . . ?
C13 C11 H11 104.5 . . ?
C13 C11 C12 125.6(14) . . ?
C12 C11 H11 104.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 N2 K1 78.28(15) . . ?
C2 N2 Mg1 108.98(18) . . ?
C5 N2 K1 136.57(18) . . ?
C5 N2 C2 120.9(2) . . ?
C5 N2 Mg1 123.53(17) . . ?
Mg1 N2 K1 75.38(8) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 O1 Mg1 129.3(2) . . ?
C29 O1 K2 121.99(19) . . ?
Mg1 O1 K2 107.86(9) . . ?
Mg1 O2 K1 85.72(8) . . ?
C31B O2 K1 134.9(5) . . ?
C31B O2 Mg1 139.0(4) . . ?
C31A O2 K1 147.5(13) . . ?
C31A O2 Mg1 121.6(14) . . ?
O1 C29 H29A 109.0 . . ?
O1 C29 H29B 109.0 . . ?
O1 C29 C30 112.9(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C30 C29 K2 143.6(3) . . ?
K2 C29 H29A 75.0 . . ?
K2 C29 H29B 103.6 . . ?
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 . . ?
K1 Mg1 K2 125.49(4) . . ?
N2 Mg1 K1 63.94(7) . . ?
N2 Mg1 K2 151.09(8) . . ?
O1 Mg1 K1 166.73(8) . . ?
O1 Mg1 N2 129.03(11) . . ?
O1 Mg1 O2 115.40(10) . . ?
O1 Mg1 N1 111.68(10) . . ?
O1 Mg1 K2 42.26(7) . . ?
O2 Mg1 K1 56.34(7) . . ?
O2 Mg1 N2 107.60(11) . . ?
O2 Mg1 N1 103.35(10) . . ?
O2 Mg1 K2 98.49(8) . . ?
N1 Mg1 K1 64.14(7) . . ?
N1 Mg1 N2 82.20(10) . . ?
N1 Mg1 K2 79.80(7) . . ?
C1 N1 K1 79.55(15) . . ?
C1 N1 Mg1 109.92(18) . . ?
Mg1 N1 K1 75.63(8) . . ?
C17 N1 K1 138.32(18) . . ?
C17 N1 C1 121.7(2) . . ?
C17 N1 Mg1 120.22(17) . . ?
N1 C17 C18 123.9(3) . . ?
N1 C17 C22 118.4(2) . . ?
N1 C17 K2 108.22(16) . . ?
C18 C17 C22 117.5(3) . . ?
C18 C17 K2 80.87(16) . . ?
C22 C17 K2 76.08(15) . . ?
C18 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C18 110.6(2) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C18 112.6(3) . . ?
C27 C26 C28 110.5(3) . . ?
C17 C18 C26 122.3(3) . . ?
C17 C18 K2 73.87(15) . . ?
C26 C18 K2 110.52(17) . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 C26 118.0(3) . . ?
C19 C18 K2 81.90(18) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C17 C22 C23 120.1(3) . . ?
C17 C22 K2 77.93(16) . . ?
C23 C22 K2 113.59(16) . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 K2 81.43(18) . . ?
C22 C23 H23 107.4 . . ?
C25 C23 C22 110.1(2) . . ?
C25 C23 H23 107.4 . . ?
C24 C23 C22 114.4(3) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 110.0(3) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 K2 74.19(17) . . ?
C20 C19 C18 122.8(3) . . ?
C20 C19 H19 118.6 . . ?
C20 C19 K2 78.67(19) . . ?
K2 C19 H19 119.3 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 K2 73.79(17) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 K2 82.9(2) . . ?
K2 C21 H21 114.2 . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 K2 78.0(2) . . ?
C21 C20 H20 120.7 . . ?
C21 C20 K2 73.08(19) . . ?
K2 C20 H20 119.3 . . ?
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 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 . . ?
O2 C31B H31A 108.8 . . ?
O2 C31B H31B 108.8 . . ?
O2 C31B C32B 113.9(8) . . ?
H31A C31B H31B 107.7 . . ?
C32B C31B H31A 108.8 . . ?
C32B C31B H31B 108.8 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
O2 C31A C32A 109(2) . . ?
O2 C31A H31C 109.9 . . ?
O2 C31A H31D 109.9 . . ?
C32A C31A H31C 109.9 . . ?
C32A C31A H31D 109.9 . . ?
H31C C31A H31D 108.3 . . ?
C33A O3 K1 112.6(3) . . ?
C35A O3 K1 132.4(3) . . ?
C35A O3 C33A 112.8(3) . . ?
C33B O3 K1 132.2(3) . . ?
C33B O3 C35B 114.2(4) . . ?
C35B O3 K1 113.3(3) . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
O3 C33A H33A 108.4 . . ?
O3 C33A H33B 108.4 . . ?
O3 C33A C34A 115.6(4) . . ?
H33A C33A H33B 107.5 . . ?
C34A C33A H33A 108.4 . . ?
C34A C33A H33B 108.4 . . ?
K1 C34A H34A 66.6 . . ?
K1 C34A H34B 167.8 . . ?
K1 C34A H34C 63.2 . . ?
C33A C34A K1 82.6(3) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O3 C35A C36A 100.7(4) . . ?
O3 C35A H35A 111.6 . . ?
O3 C35A H35B 111.6 . . ?
C36A C35A H35A 111.6 . . ?
C36A C35A H35B 111.6 . . ?
H35A C35A H35B 109.4 . . ?
K1 C34B H34D 60.4 . . ?
K1 C34B H34E 163.6 . . ?
K1 C34B H34F 66.0 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C34B K1 86.7(4) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
O3 C33B C34B 100.6(5) . . ?
O3 C33B H33C 111.7 . . ?
O3 C33B H33D 111.7 . . ?
C34B C33B H33C 111.7 . . ?
C34B C33B H33D 111.7 . . ?
H33C C33B H33D 109.4 . . ?
O3 C35B H35C 108.0 . . ?
O3 C35B H35D 108.0 . . ?
O3 C35B C36B 117.4(5) . . ?
H35C C35B H35D 107.2 . . ?
C36B C35B H35C 108.0 . . ?
C36B C35B H35D 108.0 . . ?
K1 C36B H36D 72.3 . . ?
K1 C36B H36E 167.0 . . ?
K1 C36B H36F 58.9 . . ?
C35B C36B K1 81.2(4) . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C6 C14B H14B 111.4 . . ?
C6 C14B C15B 112.4(6) . . ?
C6 C14B C16B 102.8(4) . . ?
C15B C14B H14B 111.4 . . ?
C15B C14B C16B 107.1(6) . . ?
C16B C14B H14B 111.4 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14B C16B H16A 109.5 . . ?
C14B C16B H16B 109.5 . . ?
C14B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C6 C14A H14A 104.5 . . ?
C6 C14A C15A 116.8(7) . . ?
C6 C14A C16A 112.9(5) . . ?
C15A C14A H14A 104.5 . . ?
C15A C14A C16A 112.1(7) . . ?
C16A C14A H14A 104.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C10 C11A H11A 109.3 . . ?
C10 C11A C13A 112.9(6) . . ?
C10 C11A C12A 119.8(8) . . ?
C13A C11A H11A 109.3 . . ?
C13A C11A C12A 95.3(12) . . ?
C12A C11A H11A 109.3 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 K2 C19 136.94(8) 4_666 . ?
C10 K2 C20 121.64(8) 4_666 . ?
C7 K2 C10 50.31(8) 4_666 4_666 ?
C7 K2 C6 25.02(8) 4_666 4_666 ?
C7 K2 C9 43.51(10) 4_666 4_666 ?
C7 K2 C17 120.96(9) 4_666 . ?
C7 K2 C18 111.69(9) 4_666 . ?
C7 K2 C22 101.80(9) 4_666 . ?
C7 K2 C19 87.94(9) 4_666 . ?
C7 K2 C21 78.05(9) 4_666 . ?
C7 K2 C20 71.56(9) 4_666 . ?
C6 K2 C10 43.24(7) 4_666 4_666 ?
C6 K2 C18 117.47(8) 4_666 . ?
C6 K2 C19 94.79(8) 4_666 . ?
C6 K2 C20 86.09(8) 4_666 . ?
C9 K2 C10 24.00(8) 4_666 4_666 ?
C9 K2 C6 50.58(8) 4_666 4_666 ?
C9 K2 C18 148.92(9) 4_666 . ?
C9 K2 C19 128.25(10) 4_666 . ?
C9 K2 C21 99.98(9) 4_666 . ?
C9 K2 C20 106.85(10) 4_666 . ?
C8 K2 C10 43.55(9) 4_666 4_666 ?
C8 K2 C7 25.33(10) 4_666 4_666 ?
C8 K2 C6 44.55(8) 4_666 4_666 ?
C8 K2 C9 24.99(10) 4_666 4_666 ?
C8 K2 C17 121.47(9) 4_666 . ?
C8 K2 C18 124.31(10) 4_666 . ?
C8 K2 C22 96.42(9) 4_666 . ?
C8 K2 C19 103.36(10) 4_666 . ?
C8 K2 C21 77.97(9) 4_666 . ?
C8 K2 C20 81.95(10) 4_666 . ?
O1 K2 C10 113.82(7) . 4_666 ?
O1 K2 C7 162.87(8) . 4_666 ?
O1 K2 C6 140.18(8) . 4_666 ?
O1 K2 C9 125.45(9) . 4_666 ?
O1 K2 C8 149.18(9) . 4_666 ?
O1 K2 C17 76.06(7) . . ?
O1 K2 C18 82.89(7) . . ?
O1 K2 C22 94.94(7) . . ?
O1 K2 C19 105.85(7) . . ?
O1 K2 C21 119.00(8) . . ?
O1 K2 C20 124.52(7) . . ?
C17 K2 C10 163.20(8) . 4_666 ?
C17 K2 C6 136.30(8) . 4_666 ?
C17 K2 C9 139.21(9) . 4_666 ?
C17 K2 C18 25.26(7) . . ?
C17 K2 C19 43.10(8) . . ?
C17 K2 C21 44.40(8) . . ?
C17 K2 C20 50.75(8) . . ?
C18 K2 C10 160.55(8) . 4_666 ?
C18 K2 C19 23.91(8) . . ?
C18 K2 C20 42.47(8) . . ?
C22 K2 C10 137.30(8) . 4_666 ?
C22 K2 C6 123.90(8) . 4_666 ?
C22 K2 C9 113.34(9) . 4_666 ?
C22 K2 C17 25.98(7) . . ?
C22 K2 C18 44.33(7) . . ?
C22 K2 C19 49.77(8) . . ?
C22 K2 C21 24.78(8) . . ?
C22 K2 C20 43.06(8) . . ?
C19 K2 C20 23.38(8) . . ?
C21 K2 C10 121.53(8) . 4_666 ?
C21 K2 C6 99.16(8) . 4_666 ?
C21 K2 C18 50.35(8) . . ?
C21 K2 C19 41.79(8) . . ?
C21 K2 C20 23.98(8) . . ?

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
K1 C2 C1 C3 -110.5(3) . . . . ?
K1 C2 C1 N1 60.2(2) . . . . ?
K1 C2 N2 C5 137.7(2) . . . . ?
K1 C2 N2 Mg1 -69.88(12) . . . . ?
K1 C1 N1 Mg1 70.41(11) . . . . ?
K1 C1 N1 C17 -141.1(2) . . . . ?
K1 O2 C31B C32B -139.8(6) . . . . ?
K1 O2 C31A C32A -102(2) . . . . ?
K1 N1 C17 C18 -166.04(19) . . . . ?
K1 N1 C17 C22 19.1(4) . . . . ?
K1 N1 C17 K2 102.8(2) . . . . ?
K1 O3 C33A C34A -12.2(7) . . . . ?
K1 O3 C35A C36A 18.4(8) . . . . ?
K1 O3 C33B C34B -9.5(9) . . . . ?
K1 O3 C35B C36B -4.6(9) . . . . ?
K1 C34B C33B O3 5.2(5) . . . . ?
C4 C2 C1 K1 104.0(3) . . . . ?
C4 C2 C1 C3 -6.5(4) . . . . ?
C4 C2 C1 N1 164.2(3) . . . . ?
C4 C2 N2 K1 -102.2(2) . . . . ?
C4 C2 N2 C5 35.5(4) . . . . ?
C4 C2 N2 Mg1 -172.1(2) . . . . ?
C2 C1 N1 K1 -61.8(2) . . . . ?
C2 C1 N1 Mg1 8.6(3) . . . . ?
C2 C1 N1 C17 157.1(3) . . . . ?
C1 C2 N2 K1 65.5(2) . . . . ?
C1 C2 N2 C5 -156.8(3) . . . . ?
C1 C2 N2 Mg1 -4.4(3) . . . . ?
C1 N1 C17 C18 -54.2(4) . . . . ?
C1 N1 C17 C22 131.0(3) . . . . ?
C1 N1 C17 K2 -145.3(2) . . . . ?
C10 C5 C6 C7 -1.3(3) . . . . ?
C10 C5 C6 C14B -173.3(2) . . . . ?
C10 C5 C6 C14A -174.3(3) . . . . ?
C10 C5 C6 K2 63.56(13) . . . 4_565 ?
C10 C5 N2 K1 -26.5(3) . . . . ?
C10 C5 N2 C2 -133.2(2) . . . . ?
C10 C5 N2 Mg1 78.5(2) . . . . ?
C10 C9 C8 C7 1.9(4) . . . . ?
C10 C9 C8 K2 -69.20(18) . . . 4_565 ?
C7 C6 C14B C15B 26.7(7) . . . . ?
C7 C6 C14B C16B -88.1(7) . . . . ?
C7 C6 C14A C15A 53.7(9) . . . . ?
C7 C6 C14A C16A -78.5(9) . . . . ?
C5 C10 C9 C8 -2.5(2) . . . . ?
C5 C10 C9 K2 -66.70(9) . . . 4_565 ?
C5 C10 C11 C13 90.4(9) . . . . ?
C5 C10 C11 C12 -131.2(8) . . . . ?
C5 C10 C11A C13A 104.7(8) . . . . ?
C5 C10 C11A C12A -144.3(8) . . . . ?
C5 C6 C14B C15B -161.5(5) . . . . ?
C5 C6 C14B C16B 83.6(7) . . . . ?
C5 C6 C14A C15A -133.0(9) . . . . ?
C5 C6 C14A C16A 94.8(9) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C6 C7 C8 K2 72.8(3) . . . 4_565 ?
C6 C5 N2 K1 147.2(2) . . . . ?
C6 C5 N2 C2 40.5(4) . . . . ?
C6 C5 N2 Mg1 -107.8(2) . . . . ?
C9 C10 C5 C6 2.09(15) . . . . ?
C9 C10 C5 N2 176.2(2) . . . . ?
C9 C10 C5 K2 63.59(10) . . . 4_565 ?
C9 C10 C11 C13 -96.3(9) . . . . ?
C9 C10 C11 C12 42.2(9) . . . . ?
C9 C10 C11A C13A -82.0(8) . . . . ?
C9 C10 C11A C12A 29.0(8) . . . . ?
C8 C7 C6 C5 0.8(4) . . . . ?
C8 C7 C6 C14B 172.5(3) . . . . ?
C8 C7 C6 C14A 174.5(3) . . . . ?
C8 C7 C6 K2 -69.9(3) . . . 4_565 ?
C11 C10 C5 C6 175.4(3) . . . . ?
C11 C10 C5 N2 -10.5(2) . . . . ?
C11 C10 C5 K2 -123.2(2) . . . 4_565 ?
C11 C10 C9 C8 -175.8(3) . . . . ?
C11 C10 C9 K2 120.0(2) . . . 4_565 ?
C11 C10 C11A C13A -59(71) . . . . ?
C11 C10 C11A C12A 52(71) . . . . ?
N2 C2 C1 K1 -63.0(2) . . . . ?
N2 C2 C1 C3 -173.5(3) . . . . ?
N2 C2 C1 N1 -2.9(4) . . . . ?
N2 C5 C6 C7 -175.1(3) . . . . ?
N2 C5 C6 C14B 12.9(4) . . . . ?
N2 C5 C6 C14A 11.9(4) . . . . ?
N2 C5 C6 K2 -110.2(2) . . . 4_565 ?
C3 C1 N1 K1 109.4(2) . . . . ?
C3 C1 N1 Mg1 179.8(2) . . . . ?
C3 C1 N1 C17 -31.7(4) . . . . ?
Mg1 O1 C29 C30 -17.8(5) . . . . ?
Mg1 O1 C29 K2 -168.5(4) . . . . ?
Mg1 O2 C31B C32B 29.5(14) . . . . ?
Mg1 O2 C31A C32A 115(3) . . . . ?
Mg1 N1 C17 C18 91.1(3) . . . . ?
Mg1 N1 C17 C22 -83.7(3) . . . . ?
Mg1 N1 C17 K2 0.0(2) . . . . ?
N1 C17 C18 C26 -1.5(4) . . . . ?
N1 C17 C18 C19 -176.5(3) . . . . ?
N1 C17 C18 K2 -105.9(2) . . . . ?
N1 C17 C22 C23 -7.0(4) . . . . ?
N1 C17 C22 C21 175.9(2) . . . . ?
N1 C17 C22 K2 103.4(2) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C17 C18 C19 K2 66.2(2) . . . . ?
C17 C22 C23 C25 -78.0(3) . . . . ?
C17 C22 C23 C24 157.6(3) . . . . ?
C17 C22 C21 C20 0.4(4) . . . . ?
C17 C22 C21 K2 -70.6(2) . . . . ?
C26 C18 C19 C20 -173.8(3) . . . . ?
C26 C18 C19 K2 -109.0(2) . . . . ?
C18 C17 C22 C23 177.8(2) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C18 C17 C22 K2 -71.7(2) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C18 C19 C20 K2 62.6(3) . . . . ?
C28 C26 C18 C17 -109.0(3) . . . . ?
C28 C26 C18 C19 66.1(3) . . . . ?
C28 C26 C18 K2 -25.6(3) . . . . ?
C27 C26 C18 C17 126.8(3) . . . . ?
C27 C26 C18 C19 -58.1(4) . . . . ?
C27 C26 C18 K2 -149.7(2) . . . . ?
C22 C17 C18 C26 173.4(2) . . . . ?
C22 C17 C18 C19 -1.6(4) . . . . ?
C22 C17 C18 K2 69.0(2) . . . . ?
C22 C21 C20 C19 -0.7(5) . . . . ?
C22 C21 C20 K2 -66.2(3) . . . . ?
C23 C22 C21 C20 -176.7(3) . . . . ?
C23 C22 C21 K2 112.3(2) . . . . ?
C21 C22 C23 C25 99.1(3) . . . . ?
C21 C22 C23 C24 -25.3(4) . . . . ?
C31B O2 C31A C32A -24(3) . . . . ?
C31A O2 C31B C32B 88(4) . . . . ?
O3 C33A C34A K1 9.0(5) . . . . ?
O3 C35B C36B K1 3.3(7) . . . . ?
C33A O3 C35A C36A 179.8(6) . . . . ?
C33A O3 C33B C34B -1.1(16) . . . . ?
C33A O3 C35B C36B 171.2(7) . . . . ?
C35A O3 C33A C34A -177.4(6) . . . . ?
C35A O3 C33B C34B -173.7(7) . . . . ?
C35A O3 C35B C36B 145(2) . . . . ?
C33B O3 C33A C34A 175(2) . . . . ?
C33B O3 C35A C36A -177.5(6) . . . . ?
C33B O3 C35B C36B 170.3(8) . . . . ?
C35B O3 C33A C34A 172.0(7) . . . . ?
C35B O3 C35A C36A -20.0(12) . . . . ?
C35B O3 C33B C34B 176.9(7) . . . . ?
C14B C6 C14A C15A -141(4) . . . . ?
C14B C6 C14A C16A 86(3) . . . . ?
C14A C6 C14B C15B 11(3) . . . . ?
C14A C6 C14B C16B -104(3) . . . . ?
C11A C10 C5 C6 175.3(3) . . . . ?
C11A C10 C5 N2 -10.6(2) . . . . ?
C11A C10 C5 K2 -123.2(2) . . . 4_565 ?
C11A C10 C9 C8 -175.7(3) . . . . ?
C11A C10 C9 K2 120.0(2) . . . 4_565 ?
C11A C10 C11 C13 107(100) . . . . ?
C11A C10 C11 C12 -115(71) . . . . ?
K2 C4 C2 K1 -86.76(19) 4_565 . . . ?
K2 C4 C2 C1 -173.7(2) 4_565 . . . ?
K2 C4 C2 N2 -6.5(3) 4_565 . . . ?
K2 C10 C5 C6 -61.50(16) 4_565 . . . ?
K2 C10 C5 N2 112.60(18) 4_565 . . . ?
K2 C10 C9 C8 64.2(2) 4_565 . . . ?
K2 C10 C11 C13 -7.3(10) 4_565 . . . ?
K2 C10 C11 C12 131.1(8) 4_565 . . . ?
K2 C10 C11A C13A 7.1(10) 4_565 . . . ?
K2 C10 C11A C12A 118.0(7) 4_565 . . . ?
K2 C7 C6 C5 70.7(2) 4_565 . . . ?
K2 C7 C6 C14B -117.6(3) 4_565 . . . ?
K2 C7 C6 C14A -115.6(3) 4_565 . . . ?
K2 C7 C8 C9 -73.9(2) 4_565 . . . ?
K2 C5 C6 C7 -64.8(2) 4_565 . . . ?
K2 C5 C6 C14B 123.2(3) 4_565 . . . ?
K2 C5 C6 C14A 122.1(3) 4_565 . . . ?
K2 C5 N2 K1 61.6(3) 4_565 . . . ?
K2 C5 N2 C2 -45.1(3) 4_565 . . . ?
K2 C5 N2 Mg1 166.66(11) 4_565 . . . ?
K2 C6 C14B C15B -61.5(7) 4_565 . . . ?
K2 C6 C14B C16B -176.4(5) 4_565 . . . ?
K2 C6 C14A C15A -29.9(12) 4_565 . . . ?
K2 C6 C14A C16A -162.0(6) 4_565 . . . ?
K2 C9 C8 C7 71.1(2) 4_565 . . . ?
K2 O1 C29 C30 150.7(3) . . . . ?
K2 C17 C18 C26 104.4(2) . . . . ?
K2 C17 C18 C19 -70.6(3) . . . . ?
K2 C17 C22 C23 -110.4(2) . . . . ?
K2 C17 C22 C21 72.5(2) . . . . ?
K2 C18 C19 C20 -64.8(3) . . . . ?
K2 C22 C23 C25 -167.4(2) . . . . ?
K2 C22 C23 C24 68.2(3) . . . . ?
K2 C22 C21 C20 71.0(3) . . . . ?
K2 C19 C20 C21 -62.9(3) . . . . ?
K2 C21 C20 C19 65.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1025302'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c2m
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H80 Cl2 Mg2 N4'
_chemical_formula_sum            'C56 H80 Cl2 Mg2 N4'
_chemical_formula_weight         928.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.096(4)
_cell_length_b                   18.733(4)
_cell_length_c                   11.813(2)
_cell_angle_alpha                90
_cell_angle_beta                 123.10(3)
_cell_angle_gamma                90
_cell_volume                     3354.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.703
_diffrn_reflns_theta_min         1.728
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 200 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3230
_reflns_number_total             3630
_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       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.069
_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)+(0.0963P)²+0.8414P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1491
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C9(H9A,H9B,
 H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
C12 C 0.59689(14) 0.87716(15) 0.1871(2) 0.0859(7) Uani 1 1 d . . . . .
H12A H 0.5790 0.8308 0.2029 0.129 Uiso 1 1 calc GR . . . .
H12B H 0.5857 0.8781 0.0960 0.129 Uiso 1 1 calc GR . . . .
H12C H 0.5629 0.9152 0.1954 0.129 Uiso 1 1 calc GR . . . .
C3 C 0.74616(12) 0.76216(8) 0.30191(18) 0.0558(4) Uani 1 1 d . . . . .
H3 H 0.7055 0.7477 0.3247 0.067 Uiso 1 1 calc R . . . .
C11 C 0.71446(14) 0.88900(13) 0.4336(2) 0.0757(6) Uani 1 1 d . . . . .
H11A H 0.7775 0.8979 0.4985 0.114 Uiso 1 1 calc GR . . . .
H11B H 0.6985 0.8426 0.4527 0.114 Uiso 1 1 calc GR . . . .
H11C H 0.6799 0.9267 0.4415 0.114 Uiso 1 1 calc GR . . . .
C13 C 0.76233(8) 0.96186(7) 0.10639(12) 0.0346(3) Uani 1 1 d . . . . .
C1 C 0.81168(8) 0.85437(6) 0.24150(12) 0.0359(3) Uani 1 1 d . . . . .
C5 C 0.85864(12) 0.73188(7) 0.26315(16) 0.0516(4) Uani 1 1 d . . . . .
H5 H 0.8952 0.6968 0.2594 0.062 Uiso 1 1 calc R . . . .
C6 C 0.86663(9) 0.80363(7) 0.23648(14) 0.0417(3) Uani 1 1 d . . . . .
C14 C 0.69844(11) 0.92064(8) -0.01960(14) 0.0491(4) Uani 1 1 d . . . . .
H14A H 0.7067 0.8694 0.0000 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.7091 0.9317 -0.0906 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.6379 0.9340 -0.0502 0.074 Uiso 1 1 calc GR . . . .
C2 C 0.75145(10) 0.83429(8) 0.27648(15) 0.0450(3) Uani 1 1 d . . . . .
C9 C 1.02811(12) 0.80674(11) 0.3215(2) 0.0702(5) Uani 1 1 d . . . . .
H9A H 1.0354 0.7549 0.3334 0.105 Uiso 1 1 calc GR . . . .
H9B H 1.0388 0.8286 0.4046 0.105 Uiso 1 1 calc GR . . . .
H9C H 1.0703 0.8258 0.3017 0.105 Uiso 1 1 calc GR . . . .
C7 C 0.93376(11) 0.82387(8) 0.20384(17) 0.0502(4) Uani 1 1 d . . . . .
H7 H 0.9298 0.8766 0.1888 0.060 Uiso 1 1 calc R . . . .
C4 C 0.79909(13) 0.71157(8) 0.29447(18) 0.0573(4) Uani 1 1 d . . . . .
H4 H 0.7941 0.6627 0.3111 0.069 Uiso 1 1 calc R . . . .
C10 C 0.69500(11) 0.88877(9) 0.29109(19) 0.0540(4) Uani 1 1 d . . . . .
H10 H 0.7107 0.9370 0.2741 0.065 Uiso 1 1 calc R . . . .
C8 C 0.91324(15) 0.78768(12) 0.0735(2) 0.0711(5) Uani 1 1 d . . . . .
H8A H 0.8534 0.8005 -0.0007 0.107 Uiso 1 1 calc GR . . . .
H8B H 0.9174 0.7358 0.0858 0.107 Uiso 1 1 calc GR . . . .
H8C H 0.9557 0.8036 0.0518 0.107 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.94632(3) 1.0000 0.58524(4) 0.04301(17) Uani 1 2 d S T P . .
Mg1 Mg 0.90630(4) 1.0000 0.35927(6) 0.03388(19) Uani 1 2 d S T P . .
N1 N 0.82091(7) 0.92858(5) 0.22304(10) 0.0332(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.525(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.399(2) . ?
C3 C4 1.384(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.520(3) . ?
C13 C13 1.429(2) 6_575 ?
C13 C14 1.5061(18) . ?
C13 Mg1 2.7789(18) . ?
C13 N1 1.3475(17) . ?
C1 C6 1.4000(19) . ?
C1 C2 1.4115(19) . ?
C1 N1 1.4310(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4058(19) . ?
C5 C4 1.371(3) . ?
C6 C7 1.510(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 C10 1.519(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.536(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.531(2) . ?
C4 H4 0.9500 . ?
C10 H10 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl1 Mg1 2.3536(10) . ?
Cl1 Mg1 2.3733(10) 5_776 ?
Mg1 C13 2.7789(18) 6_575 ?
Mg1 Cl1 2.3734(10) 5_776 ?
Mg1 Mg1 3.200(2) 5_776 ?
Mg1 N1 2.0128(12) 6_575 ?
Mg1 N1 2.0128(12) . ?

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
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.13(15) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C13 C13 C14 120.84(8) 6_575 . ?
C13 C13 Mg1 75.10(3) 6_575 . ?
C14 C13 Mg1 163.18(10) . . ?
N1 C13 C13 117.55(7) . 6_575 ?
N1 C13 C14 121.61(12) . . ?
C6 C1 C2 120.75(12) . . ?
C6 C1 N1 120.56(12) . . ?
C2 C1 N1 118.46(12) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.21(15) . . ?
C1 C6 C5 118.51(14) . . ?
C1 C6 C7 121.96(12) . . ?
C5 C6 C7 119.53(13) . . ?
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 . . ?
C3 C2 C1 118.34(14) . . ?
C3 C2 C10 119.70(14) . . ?
C1 C2 C10 121.93(12) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C6 C7 C9 111.60(14) . . ?
C6 C7 H7 107.7 . . ?
C6 C7 C8 111.02(14) . . ?
C9 C7 H7 107.7 . . ?
C8 C7 C9 110.92(15) . . ?
C8 C7 H7 107.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.03(14) . . ?
C5 C4 H4 120.0 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 C12 110.87(16) . . ?
C11 C10 H10 107.5 . . ?
C2 C10 C12 111.83(16) . . ?
C2 C10 C11 111.36(15) . . ?
C2 C10 H10 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Mg1 Cl1 Mg1 85.22(4) . 5_776 ?
C13 Mg1 C13 29.80(5) 6_575 . ?
C13 Mg1 Mg1 163.03(3) . 5_776 ?
C13 Mg1 Mg1 163.03(3) 6_575 5_776 ?
Cl1 Mg1 C13 138.28(4) . . ?
Cl1 Mg1 C13 138.28(4) . 6_575 ?
Cl1 Mg1 C13 123.32(4) 5_776 . ?
Cl1 Mg1 C13 123.32(4) 5_776 6_575 ?
Cl1 Mg1 Cl1 94.79(4) . 5_776 ?
Cl1 Mg1 Mg1 47.65(3) . 5_776 ?
Cl1 Mg1 Mg1 47.13(3) 5_776 5_776 ?
N1 Mg1 C13 27.11(4) 6_575 6_575 ?
N1 Mg1 C13 56.75(5) . 6_575 ?
N1 Mg1 C13 56.75(5) 6_575 . ?
N1 Mg1 C13 27.11(4) . . ?
N1 Mg1 Cl1 122.22(4) . . ?
N1 Mg1 Cl1 118.49(4) . 5_776 ?
N1 Mg1 Cl1 118.50(4) 6_575 5_776 ?
N1 Mg1 Cl1 122.22(4) 6_575 . ?
N1 Mg1 Mg1 138.25(3) . 5_776 ?
N1 Mg1 Mg1 138.25(3) 6_575 5_776 ?
N1 Mg1 N1 83.31(7) . 6_575 ?
C13 N1 C1 120.87(10) . . ?
C13 N1 Mg1 110.00(8) . . ?
C1 N1 Mg1 128.78(8) . . ?

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
C3 C2 C10 C12 -65.4(2) . . . . ?
C3 C2 C10 C11 59.2(2) . . . . ?
C13 C13 N1 C1 164.73(8) 6_575 . . . ?
C13 C13 N1 Mg1 -9.03(9) 6_575 . . . ?
C1 C6 C7 C9 118.21(15) . . . . ?
C1 C6 C7 C8 -117.49(16) . . . . ?
C1 C2 C10 C12 116.44(18) . . . . ?
C1 C2 C10 C11 -118.90(17) . . . . ?
C5 C6 C7 C9 -61.62(18) . . . . ?
C5 C6 C7 C8 62.68(19) . . . . ?
C6 C1 C2 C3 -1.9(2) . . . . ?
C6 C1 C2 C10 176.21(14) . . . . ?
C6 C1 N1 C13 104.92(15) . . . . ?
C6 C1 N1 Mg1 -82.62(15) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C14 C13 N1 C1 -14.80(19) . . . . ?
C14 C13 N1 Mg1 171.45(11) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C1 C6 C5 1.9(2) . . . . ?
C2 C1 C6 C7 -177.98(13) . . . . ?
C2 C1 N1 C13 -80.55(16) . . . . ?
C2 C1 N1 Mg1 91.92(14) . . . . ?
C4 C3 C2 C1 0.6(2) . . . . ?
C4 C3 C2 C10 -177.54(16) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C4 C5 C6 C7 179.34(15) . . . . ?
Mg1 C13 N1 C1 173.76(15) . . . . ?
N1 C1 C6 C5 176.27(12) . . . . ?
N1 C1 C6 C7 -3.6(2) . . . . ?
N1 C1 C2 C3 -176.46(13) . . . . ?
N1 C1 C2 C10 1.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.034 0.000 -0.034 400.7 -1.5
2 0.000 0.500 0.000 14.9 -0.7
3 0.304 0.500 -0.196 400.7 -1.5
4 0.500 0.000 0.000 14.9 -0.7

_database_code_depnum_ccdc_archive 'CCDC 1025303'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_y
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H80 Br2 Mg2 N4'
_chemical_formula_sum            'C56 H80 Br2 Mg2 N4'
_chemical_formula_weight         1017.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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/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                   14.183(3)
_cell_length_b                   14.692(3)
_cell_length_c                   14.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                90
_cell_volume                     2808.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.099
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21086
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3743
_reflns_number_total             6740
_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     >2sigma(I)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      0.954
_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)+(0.0521P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C18) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C19) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C20) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C21) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C26) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C27) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C28) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C23) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C25) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C24) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C3) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C10) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C9) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N1A) = Uanis(N1) = Uanis(N2) = Uanis(N2A)
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C17)
Uanis(C17A) = Uanis(C14A) = Uanis(C13A)
Uanis(C9) = Uanis(C8)
3. Others
 Sof(C1A)=Sof(C6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=
 Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=
 Sof(C14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(N1A)=Sof(N2A)=1-FVAR(1)
 Sof(C1)=Sof(C6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C2)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(C18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(N1)=Sof(N2)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C7A(H7A), C10(H10), C10A(H10A), C23(H23), C23A(H23A), C26(H26),
 C26A(H26A)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C5A(H5A), C4A(H4A), C3A(H3A), C19(H19), C20(H20),
 C21(H21), C19A(H19A), C20A(H20A), C21A(H21A)
4.c Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C1A(C6A,C5A,C4A,C3A,C2A), C17(C18,C19,C20,C21,C22)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9A(H9AA,H9AB,H9AC), C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC),
 C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C12(H12A,H12B,H12C), C12A(H12D,H12E,
 H12F), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C),
 C16A(H16D,H16E,H16F), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,
 H25C), C25A(H25D,H25E,H25F), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F),
 C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F)
;
_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
Br1 Br 0.61370(3) 0.00002(3) 0.61352(3) 0.04596(12) Uani 1 1 d . . . . .
C1 C 0.5030(5) 0.2876(3) 0.4417(3) 0.0346(18) Uani 0.499(2) 1 d . U P A 1
C6 C 0.4249(4) 0.3351(4) 0.3760(4) 0.045(2) Uani 0.499(2) 1 d G U P A 1
C5 C 0.4386(5) 0.3790(4) 0.2946(4) 0.057(3) Uani 0.499(2) 1 d G U P A 1
H5 H 0.3864 0.4108 0.2507 0.069 Uiso 0.499(2) 1 calc R . P A 1
C4 C 0.5305(6) 0.3754(5) 0.2789(4) 0.069(3) Uani 0.499(2) 1 d G U P A 1
H4 H 0.5397 0.4048 0.2245 0.083 Uiso 0.499(2) 1 calc R . P A 1
C3 C 0.6086(4) 0.3280(5) 0.3446(5) 0.062(4) Uani 0.499(2) 1 d G U P A 1
H3 H 0.6700 0.3256 0.3341 0.074 Uiso 0.499(2) 1 calc R . P A 1
C2 C 0.5948(4) 0.2840(5) 0.4260(5) 0.044(4) Uani 0.499(2) 1 d G U P A 1
C1A C 0.5577(4) 0.2879(4) 0.4975(4) 0.0355(18) Uani 0.501(2) 1 d . U P A 2
C6A C 0.6236(4) 0.3350(4) 0.5757(3) 0.045(2) Uani 0.501(2) 1 d G U P A 2
C5A C 0.7052(4) 0.3789(4) 0.5623(4) 0.059(3) Uani 0.501(2) 1 d G U P A 2
H5A H 0.7493 0.4104 0.6146 0.071 Uiso 0.501(2) 1 calc R . P A 2
C4A C 0.7210(4) 0.3756(5) 0.4706(5) 0.070(3) Uani 0.501(2) 1 d G U P A 2
H4A H 0.7757 0.4049 0.4616 0.083 Uiso 0.501(2) 1 calc R . P A 2
C3A C 0.6552(6) 0.3284(5) 0.3924(4) 0.058(3) Uani 0.501(2) 1 d G U P A 2
H3A H 0.6658 0.3262 0.3310 0.070 Uiso 0.501(2) 1 calc R . P A 2
C2A C 0.5735(5) 0.2846(5) 0.4058(4) 0.043(4) Uani 0.501(2) 1 d G U P A 2
C7 C 0.6834(7) 0.2350(5) 0.4979(7) 0.046(2) Uani 0.499(2) 1 d . U P A 1
H7 H 0.6595 0.2048 0.5475 0.055 Uiso 0.499(2) 1 calc R . P A 1
C7A C 0.5012(8) 0.2347(5) 0.3183(6) 0.049(2) Uani 0.501(2) 1 d . U P A 2
H7A H 0.4513 0.2044 0.3418 0.059 Uiso 0.501(2) 1 calc R . P A 2
C8 C 0.7266(10) 0.1607(7) 0.4470(9) 0.075(2) Uani 0.499(2) 1 d . U P A 1
H8A H 0.6757 0.1172 0.4162 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H8B H 0.7804 0.1306 0.4955 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H8C H 0.7506 0.1879 0.3975 0.112 Uiso 0.499(2) 1 calc GR . P A 1
C9A C 0.4476(10) 0.3029(6) 0.2367(7) 0.065(3) Uani 0.501(2) 1 d . U P A 2
H9AA H 0.4192 0.3508 0.2651 0.098 Uiso 0.501(2) 1 calc GR . P A 2
H9AB H 0.3958 0.2721 0.1865 0.098 Uiso 0.501(2) 1 calc GR . P A 2
H9AC H 0.4942 0.3283 0.2075 0.098 Uiso 0.501(2) 1 calc GR . P A 2
C9 C 0.7660(10) 0.3015(7) 0.5540(9) 0.075(2) Uani 0.499(2) 1 d . U P A 1
H9A H 0.7903 0.3334 0.5073 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H9B H 0.8194 0.2681 0.5993 0.112 Uiso 0.499(2) 1 calc GR . P A 1
H9C H 0.7397 0.3444 0.5902 0.112 Uiso 0.499(2) 1 calc GR . P A 1
C8A C 0.5531(11) 0.1617(7) 0.2737(9) 0.079(4) Uani 0.501(2) 1 d . U P A 2
H8AA H 0.5932 0.1909 0.2393 0.119 Uiso 0.501(2) 1 calc GR . P A 2
H8AB H 0.5039 0.1244 0.2281 0.119 Uiso 0.501(2) 1 calc GR . P A 2
H8AC H 0.5944 0.1244 0.3260 0.119 Uiso 0.501(2) 1 calc GR . P A 2
C10 C 0.3207(8) 0.3390(6) 0.3861(6) 0.050(2) Uani 0.499(2) 1 d . U P A 1
H10 H 0.3236 0.3088 0.4485 0.059 Uiso 0.499(2) 1 calc R . P A 1
C10A C 0.6143(7) 0.3397(6) 0.6797(6) 0.047(2) Uani 0.501(2) 1 d . U P A 2
H10A H 0.5518 0.3098 0.6772 0.057 Uiso 0.501(2) 1 calc R . P A 2
C11 C 0.2838(9) 0.4366(6) 0.3908(7) 0.060(3) Uani 0.499(2) 1 d . U P A 1
H11A H 0.3267 0.4666 0.4485 0.090 Uiso 0.499(2) 1 calc GR . P A 1
H11B H 0.2174 0.4349 0.3945 0.090 Uiso 0.499(2) 1 calc GR . P A 1
H11C H 0.2842 0.4692 0.3324 0.090 Uiso 0.499(2) 1 calc GR . P A 1
C11A C 0.6995(9) 0.2863(7) 0.7550(8) 0.067(3) Uani 0.501(2) 1 d . U P A 2
H11D H 0.7020 0.2256 0.7309 0.100 Uiso 0.501(2) 1 calc GR . P A 2
H11E H 0.6876 0.2839 0.8178 0.100 Uiso 0.501(2) 1 calc GR . P A 2
H11F H 0.7615 0.3165 0.7627 0.100 Uiso 0.501(2) 1 calc GR . P A 2
C12 C 0.2441(10) 0.2870(7) 0.3009(7) 0.073(4) Uani 0.499(2) 1 d . U P A 1
H12A H 0.2355 0.3181 0.2393 0.110 Uiso 0.499(2) 1 calc GR . P A 1
H12B H 0.1817 0.2843 0.3138 0.110 Uiso 0.499(2) 1 calc GR . P A 1
H12C H 0.2677 0.2263 0.2968 0.110 Uiso 0.499(2) 1 calc GR . P A 1
C12A C 0.6102(9) 0.4364(6) 0.7171(7) 0.062(3) Uani 0.501(2) 1 d . U P A 2
H12D H 0.6713 0.4672 0.7221 0.092 Uiso 0.501(2) 1 calc GR . P A 2
H12E H 0.6010 0.4344 0.7812 0.092 Uiso 0.501(2) 1 calc GR . P A 2
H12F H 0.5558 0.4685 0.6715 0.092 Uiso 0.501(2) 1 calc GR . P A 2
C13 C 0.4669(6) 0.2794(4) 0.5976(5) 0.0258(15) Uani 0.499(2) 1 d . U P A 1
C13A C 0.4016(6) 0.2799(4) 0.5334(5) 0.0229(8) Uani 0.501(2) 1 d . U P A 2
C14 C 0.4204(5) 0.2286(4) 0.6562(4) 0.0240(14) Uani 0.499(2) 1 d . U P A 1
C14A C 0.3440(5) 0.2290(4) 0.5793(4) 0.0229(8) Uani 0.501(2) 1 d . U P A 2
C15 C 0.4939(7) 0.3788(4) 0.6199(5) 0.0382(19) Uani 0.499(2) 1 d . U P A 1
H15A H 0.5421 0.3841 0.6846 0.057 Uiso 0.499(2) 1 calc GR . P A 1
H15B H 0.4354 0.4126 0.6180 0.057 Uiso 0.499(2) 1 calc GR . P A 1
H15C H 0.5212 0.4027 0.5711 0.057 Uiso 0.499(2) 1 calc GR . P A 1
C15A C 0.3796(6) 0.3788(4) 0.5076(6) 0.0366(17) Uani 0.501(2) 1 d . U P A 2
H15D H 0.4273 0.4025 0.4787 0.055 Uiso 0.501(2) 1 calc GR . P A 2
H15E H 0.3835 0.4125 0.5666 0.055 Uiso 0.501(2) 1 calc GR . P A 2
H15F H 0.3141 0.3845 0.4609 0.055 Uiso 0.501(2) 1 calc GR . P A 2
C16 C 0.3923(7) 0.2730(5) 0.7392(5) 0.0394(19) Uani 0.499(2) 1 d . U P A 1
H16A H 0.3441 0.2360 0.7560 0.059 Uiso 0.499(2) 1 calc GR . P A 1
H16B H 0.3644 0.3320 0.7182 0.059 Uiso 0.499(2) 1 calc GR . P A 1
H16C H 0.4503 0.2794 0.7962 0.059 Uiso 0.499(2) 1 calc GR . P A 1
C16A C 0.2605(7) 0.2717(5) 0.6073(6) 0.0386(18) Uani 0.501(2) 1 d . U P A 2
H16D H 0.2051 0.2819 0.5485 0.058 Uiso 0.501(2) 1 calc GR . P A 2
H16E H 0.2822 0.3287 0.6399 0.058 Uiso 0.501(2) 1 calc GR . P A 2
H16F H 0.2407 0.2318 0.6512 0.058 Uiso 0.501(2) 1 calc GR . P A 2
C17 C 0.3316(4) 0.0905(4) 0.6678(4) 0.0324(8) Uani 0.499(2) 1 d . U P A 1
C18 C 0.2316(4) 0.0954(3) 0.6125(3) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
C19 C 0.1618(3) 0.0470(3) 0.6425(3) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
H19 H 0.0948 0.0503 0.6055 0.039 Uiso 0.499(2) 1 calc R . P A 1
C20 C 0.1920(3) -0.0062(4) 0.7276(4) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
H20 H 0.1452 -0.0386 0.7477 0.039 Uiso 0.499(2) 1 calc R . P A 1
C21 C 0.2920(4) -0.0111(4) 0.7829(3) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
H21 H 0.3122 -0.0467 0.8399 0.039 Uiso 0.499(2) 1 calc R . P A 1
C22 C 0.3618(3) 0.0372(4) 0.7529(4) 0.0324(8) Uani 0.499(2) 1 d G U P A 1
C17A C 0.3304(6) 0.0922(5) 0.6683(6) 0.0229(8) Uani 0.501(2) 1 d . U P A 2
C18A C 0.3884(6) 0.0940(5) 0.7689(5) 0.0312(15) Uani 0.501(2) 1 d . U P A 2
C19A C 0.3556(6) 0.0454(5) 0.8371(5) 0.0348(17) Uani 0.501(2) 1 d . U P A 2
H19A H 0.3922 0.0473 0.9042 0.042 Uiso 0.501(2) 1 calc R . P A 2
C20A C 0.2703(6) -0.0047(6) 0.8067(5) 0.0392(17) Uani 0.501(2) 1 d . U P A 2
H20A H 0.2474 -0.0341 0.8532 0.047 Uiso 0.501(2) 1 calc R . P A 2
C21A C 0.2189(7) -0.0117(6) 0.7086(6) 0.042(2) Uani 0.501(2) 1 d . U P A 2
H21A H 0.1649 -0.0511 0.6885 0.050 Uiso 0.501(2) 1 calc R . P A 2
C22A C 0.2448(6) 0.0390(5) 0.6365(5) 0.0323(16) Uani 0.501(2) 1 d . U P A 2
C23 C 0.1963(7) 0.1498(5) 0.5153(5) 0.0398(18) Uani 0.499(2) 1 d . U P A 1
H23 H 0.2551 0.1687 0.4982 0.048 Uiso 0.499(2) 1 calc R . P A 1
C23A C 0.4842(6) 0.1492(5) 0.8040(5) 0.0372(17) Uani 0.501(2) 1 d . U P A 2
H23A H 0.5006 0.1682 0.7448 0.045 Uiso 0.501(2) 1 calc R . P A 2
C24 C 0.1415(10) 0.2355(7) 0.5298(7) 0.071(3) Uani 0.499(2) 1 d . U P A 1
H24A H 0.0839 0.2186 0.5475 0.107 Uiso 0.499(2) 1 calc GR . P A 1
H24B H 0.1214 0.2699 0.4692 0.107 Uiso 0.499(2) 1 calc GR . P A 1
H24C H 0.1847 0.2719 0.5817 0.107 Uiso 0.499(2) 1 calc GR . P A 1
C24A C 0.4703(10) 0.2358(6) 0.8584(9) 0.075(3) Uani 0.501(2) 1 d . U P A 2
H24D H 0.4158 0.2704 0.8165 0.112 Uiso 0.501(2) 1 calc GR . P A 2
H24E H 0.5299 0.2717 0.8745 0.112 Uiso 0.501(2) 1 calc GR . P A 2
H24F H 0.4567 0.2195 0.9183 0.112 Uiso 0.501(2) 1 calc GR . P A 2
C25 C 0.1301(8) 0.0943(7) 0.4291(6) 0.055(2) Uani 0.499(2) 1 d . U P A 1
H25A H 0.1630 0.0385 0.4233 0.083 Uiso 0.499(2) 1 calc GR . P A 1
H25B H 0.1170 0.1286 0.3688 0.083 Uiso 0.499(2) 1 calc GR . P A 1
H25C H 0.0686 0.0809 0.4410 0.083 Uiso 0.499(2) 1 calc GR . P A 1
C25A C 0.5720(7) 0.0934(7) 0.8686(6) 0.055(2) Uani 0.501(2) 1 d . U P A 2
H25D H 0.5618 0.0797 0.9308 0.082 Uiso 0.501(2) 1 calc GR . P A 2
H25E H 0.6322 0.1278 0.8804 0.082 Uiso 0.501(2) 1 calc GR . P A 2
H25F H 0.5771 0.0377 0.8351 0.082 Uiso 0.501(2) 1 calc GR . P A 2
C26 C 0.4700(7) 0.0294(5) 0.8148(6) 0.048(2) Uani 0.499(2) 1 d . U P A 1
H26 H 0.5089 0.0660 0.7827 0.057 Uiso 0.499(2) 1 calc R . P A 1
C26A C 0.1832(7) 0.0304(5) 0.5282(6) 0.046(2) Uani 0.501(2) 1 d . U P A 2
H26A H 0.2154 0.0670 0.4893 0.055 Uiso 0.501(2) 1 calc R . P A 2
C27 C 0.4871(9) 0.0687(7) 0.9196(7) 0.066(3) Uani 0.499(2) 1 d . U P A 1
H27A H 0.4711 0.1324 0.9146 0.099 Uiso 0.499(2) 1 calc GR . P A 1
H27B H 0.5555 0.0608 0.9585 0.099 Uiso 0.499(2) 1 calc GR . P A 1
H27C H 0.4454 0.0375 0.9507 0.099 Uiso 0.499(2) 1 calc GR . P A 1
C27A C 0.0790(8) 0.0706(7) 0.5124(7) 0.064(3) Uani 0.501(2) 1 d . U P A 2
H27D H 0.0485 0.0404 0.5552 0.096 Uiso 0.501(2) 1 calc GR . P A 2
H27E H 0.0389 0.0621 0.4445 0.096 Uiso 0.501(2) 1 calc GR . P A 2
H27F H 0.0846 0.1345 0.5274 0.096 Uiso 0.501(2) 1 calc GR . P A 2
C28 C 0.5073(9) -0.0679(7) 0.8206(10) 0.084(4) Uani 0.499(2) 1 d . U P A 1
H28A H 0.4708 -0.1053 0.8525 0.126 Uiso 0.499(2) 1 calc GR . P A 1
H28B H 0.5766 -0.0697 0.8582 0.126 Uiso 0.499(2) 1 calc GR . P A 1
H28C H 0.4981 -0.0904 0.7548 0.126 Uiso 0.499(2) 1 calc GR . P A 1
C28A C 0.1805(11) -0.0683(7) 0.4928(7) 0.080(4) Uani 0.501(2) 1 d . U P A 2
H28D H 0.2471 -0.0897 0.5044 0.120 Uiso 0.501(2) 1 calc GR . P A 2
H28E H 0.1446 -0.0714 0.4232 0.120 Uiso 0.501(2) 1 calc GR . P A 2
H28F H 0.1480 -0.1056 0.5288 0.120 Uiso 0.501(2) 1 calc GR . P A 2
Mg1 Mg 0.46700(10) 0.10198(6) 0.53298(8) 0.0282(3) Uani 1 1 d . . . . .
N1 N 0.4746(13) 0.2419(8) 0.5121(12) 0.0223(11) Uani 0.499(2) 1 d . U P A 1
N1A N 0.4896(13) 0.2332(8) 0.5236(11) 0.0223(11) Uani 0.501(2) 1 d . U P A 2
N2 N 0.4011(5) 0.1393(4) 0.6322(5) 0.0223(11) Uani 0.499(2) 1 d . U P A 1
N2A N 0.3671(5) 0.1412(4) 0.5990(5) 0.0223(11) Uani 0.501(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mg1 2.5260(14) . ?
Br1 Mg1 2.5266(13) 3_656 ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C1 N1 1.366(18) . ?
C6 C5 1.3900 . ?
C6 C10 1.529(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 C7 1.527(11) . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A N1A 1.393(19) . ?
C6A C5A 1.3900 . ?
C6A C10A 1.525(10) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.3900 . ?
C2A C7A 1.527(11) . ?
C7 H7 0.9800 . ?
C7 C8 1.539(13) . ?
C7 C9 1.540(14) . ?
C7A H7A 0.9800 . ?
C7A C9A 1.540(11) . ?
C7A C8A 1.544(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.535(13) . ?
C10 C12 1.549(13) . ?
C10A H10A 0.9800 . ?
C10A C11A 1.550(14) . ?
C10A C12A 1.524(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13 C14 1.425(10) . ?
C13 C15 1.518(8) . ?
C13 Mg1 2.764(6) . ?
C13 N1 1.369(18) . ?
C13A C14A 1.410(10) . ?
C13A C15A 1.507(8) . ?
C13A Mg1 2.775(6) . ?
C13A N1A 1.469(17) . ?
C14 C16 1.507(10) . ?
C14 Mg1 2.772(6) . ?
C14 N2 1.361(8) . ?
C14A C16A 1.501(10) . ?
C14A Mg1 2.771(6) . ?
C14A N2A 1.338(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 N2 1.433(9) . ?
C18 C19 1.3900 . ?
C18 C23 1.536(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 C26 1.514(10) . ?
C17A C18A 1.406(10) . ?
C17A C22A 1.394(11) . ?
C17A N2A 1.443(10) . ?
C18A C19A 1.396(10) . ?
C18A C23A 1.526(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.364(12) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.358(11) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.404(10) . ?
C22A C26A 1.516(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.527(12) . ?
C23 C25 1.523(11) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.533(12) . ?
C23A C25A 1.531(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.542(13) . ?
C26 C28 1.518(13) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.542(15) . ?
C26A C28A 1.531(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
Mg1 Br1 2.5265(13) 3_656 ?
Mg1 Mg1 3.359(2) 3_656 ?
Mg1 N1 2.084(12) . ?
Mg1 N1A 1.966(13) . ?
Mg1 N2 1.998(8) . ?
Mg1 N2A 2.013(8) . ?

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
Mg1 Br1 Mg1 83.35(4) . 3_656 ?
C6 C1 C2 120.0 . . ?
N1 C1 C6 112.5(7) . . ?
N1 C1 C2 127.3(7) . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C10 123.0(5) . . ?
C5 C6 C10 117.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C7 121.7(5) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 118.2(5) . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A N1A 115.0(7) . . ?
C2A C1A N1A 124.0(7) . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A C10A 123.7(5) . . ?
C5A C6A C10A 116.3(5) . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A C7A 120.9(5) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 119.0(5) . . ?
C2 C7 H7 107.2 . . ?
C2 C7 C8 112.7(8) . . ?
C2 C7 C9 112.2(7) . . ?
C8 C7 H7 107.2 . . ?
C8 C7 C9 110.1(9) . . ?
C9 C7 H7 107.2 . . ?
C2A C7A H7A 108.2 . . ?
C2A C7A C9A 110.2(7) . . ?
C2A C7A C8A 112.5(9) . . ?
C9A C7A H7A 108.2 . . ?
C9A C7A C8A 109.3(7) . . ?
C8A C7A H7A 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 113.1(7) . . ?
C6 C10 C12 111.6(8) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 109.2(8) . . ?
C12 C10 H10 107.6 . . ?
C6A C10A H10A 107.3 . . ?
C6A C10A C11A 111.0(8) . . ?
C11A C10A H10A 107.3 . . ?
C12A C10A C6A 113.8(7) . . ?
C12A C10A H10A 107.3 . . ?
C12A C10A C11A 109.8(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14 C13 C15 121.0(6) . . ?
C14 C13 Mg1 75.4(3) . . ?
C15 C13 Mg1 161.9(6) . . ?
N1 C13 C14 119.2(9) . . ?
N1 C13 C15 119.1(9) . . ?
C14A C13A C15A 121.3(6) . . ?
C14A C13A Mg1 75.1(3) . . ?
C14A C13A N1A 115.4(7) . . ?
C15A C13A Mg1 162.1(5) . . ?
N1A C13A C15A 123.0(8) . . ?
C13 C14 C16 121.0(6) . . ?
C13 C14 Mg1 74.8(4) . . ?
C16 C14 Mg1 163.5(5) . . ?
N2 C14 C13 116.9(6) . . ?
N2 C14 C16 122.1(6) . . ?
C13A C14A C16A 121.4(5) . . ?
C13A C14A Mg1 75.4(4) . . ?
C16A C14A Mg1 162.4(5) . . ?
N2A C14A C13A 117.9(6) . . ?
N2A C14A C16A 120.7(7) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 N2 117.9(4) . . ?
C22 C17 N2 122.0(4) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C23 121.3(5) . . ?
C19 C18 C23 118.6(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C26 121.7(4) . . ?
C21 C22 C17 120.0 . . ?
C21 C22 C26 118.3(4) . . ?
C18A C17A N2A 117.6(7) . . ?
C22A C17A C18A 120.7(7) . . ?
C22A C17A N2A 121.5(6) . . ?
C17A C18A C23A 121.2(6) . . ?
C19A C18A C17A 118.7(7) . . ?
C19A C18A C23A 120.2(6) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A C18A 120.8(7) . . ?
C20A C19A H19A 119.6 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.1(7) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 119.1 . . ?
C20A C21A C22A 121.9(7) . . ?
C22A C21A H21A 119.1 . . ?
C17A C22A C21A 117.5(7) . . ?
C17A C22A C26A 122.7(6) . . ?
C21A C22A C26A 119.7(7) . . ?
C18 C23 H23 108.0 . . ?
C24 C23 C18 110.1(7) . . ?
C24 C23 H23 108.0 . . ?
C25 C23 C18 112.8(6) . . ?
C25 C23 H23 108.0 . . ?
C25 C23 C24 109.8(8) . . ?
C18A C23A H23A 107.4 . . ?
C18A C23A C24A 111.3(8) . . ?
C18A C23A C25A 112.6(7) . . ?
C24A C23A H23A 107.4 . . ?
C25A C23A H23A 107.4 . . ?
C25A C23A C24A 110.6(7) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C22 C26 H26 107.7 . . ?
C22 C26 C27 110.7(8) . . ?
C22 C26 C28 112.0(7) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 110.8(8) . . ?
C22A C26A H26A 107.7 . . ?
C22A C26A C27A 109.6(7) . . ?
C22A C26A C28A 110.9(7) . . ?
C27A C26A H26A 107.7 . . ?
C28A C26A H26A 107.7 . . ?
C28A C26A C27A 113.0(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 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
Br1 Mg1 Br1 96.65(4) . 3_656 ?
Br1 Mg1 C13 141.77(15) 3_656 . ?
Br1 Mg1 C13 119.69(16) . . ?
Br1 Mg1 C13A 119.71(14) 3_656 . ?
Br1 Mg1 C13A 141.81(15) . . ?
Br1 Mg1 C14 115.99(13) . . ?
Br1 Mg1 C14 141.39(15) 3_656 . ?
Br1 Mg1 C14A 116.04(14) 3_656 . ?
Br1 Mg1 C14A 141.44(13) . . ?
Br1 Mg1 Mg1 48.32(3) 3_656 3_656 ?
Br1 Mg1 Mg1 48.33(3) . 3_656 ?
C13 Mg1 C14 29.8(2) . . ?
C13 Mg1 Mg1 164.42(17) . 3_656 ?
C13A Mg1 Mg1 164.52(14) . 3_656 ?
C14 Mg1 Mg1 156.51(14) . 3_656 ?
C14A Mg1 C13A 29.5(2) . . ?
C14A Mg1 Mg1 156.67(15) . 3_656 ?
N1 Mg1 Br1 125.2(4) . . ?
N1 Mg1 Br1 119.9(4) . 3_656 ?
N1 Mg1 C13 28.7(5) . . ?
N1 Mg1 C14 57.4(5) . . ?
N1 Mg1 Mg1 144.0(5) . 3_656 ?
N1A Mg1 Br1 118.9(5) . . ?
N1A Mg1 Br1 124.5(4) . 3_656 ?
N1A Mg1 C13A 30.5(5) . . ?
N1A Mg1 C14A 59.0(5) . . ?
N1A Mg1 Mg1 142.2(5) . 3_656 ?
N1A Mg1 N2A 84.5(6) . . ?
N2 Mg1 Br1 123.5(2) . 3_656 ?
N2 Mg1 Br1 110.18(18) . . ?
N2 Mg1 C13 57.1(2) . . ?
N2 Mg1 C14 27.5(2) . . ?
N2 Mg1 Mg1 132.45(19) . 3_656 ?
N2 Mg1 N1 83.5(6) . . ?
N2A Mg1 Br1 110.50(19) . 3_656 ?
N2A Mg1 Br1 123.98(17) . . ?
N2A Mg1 C13A 56.3(2) . . ?
N2A Mg1 C14A 27.0(2) . . ?
N2A Mg1 Mg1 133.13(19) . 3_656 ?
C1 N1 C13 125.2(11) . . ?
C1 N1 Mg1 129.0(10) . . ?
C13 N1 Mg1 104.4(9) . . ?
C1A N1A C13A 115.9(8) . . ?
C1A N1A Mg1 136.5(10) . . ?
C13A N1A Mg1 106.8(11) . . ?
C14 N2 C17 120.0(7) . . ?
C14 N2 Mg1 109.8(5) . . ?
C17 N2 Mg1 129.6(5) . . ?
C14A N2A C17A 120.3(7) . . ?
C14A N2A Mg1 109.9(5) . . ?
C17A N2A Mg1 129.3(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
C1 C6 C5 C4 0.0 . . . . ?
C1 C6 C10 C11 124.5(6) . . . . ?
C1 C6 C10 C12 -111.9(7) . . . . ?
C1 C2 C7 C8 123.3(7) . . . . ?
C1 C2 C7 C9 -111.8(8) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C7 178.2(7) . . . . ?
C6 C1 N1 C13 -82.7(14) . . . . ?
C6 C1 N1 Mg1 113.3(10) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C10 C11 -57.9(8) . . . . ?
C5 C6 C10 C12 65.8(7) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C3 C2 C7 -178.3(6) . . . . ?
C3 C2 C7 C8 -58.5(8) . . . . ?
C3 C2 C7 C9 66.4(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C10 177.6(6) . . . . ?
C2 C1 N1 C13 103.3(12) . . . . ?
C2 C1 N1 Mg1 -60.8(15) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C1A C6A C10A C11A 111.3(7) . . . . ?
C1A C6A C10A C12A -124.3(7) . . . . ?
C1A C2A C7A C9A 113.2(8) . . . . ?
C1A C2A C7A C8A -124.6(7) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C1A C2A C7A -178.9(7) . . . . ?
C6A C1A N1A C13A 81.8(11) . . . . ?
C6A C1A N1A Mg1 -109.7(13) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C6A C10A C11A -66.7(7) . . . . ?
C5A C6A C10A C12A 57.7(9) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C4A C3A C2A C7A 179.0(7) . . . . ?
C3A C2A C7A C9A -65.7(9) . . . . ?
C3A C2A C7A C8A 56.5(8) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A C10A -177.9(7) . . . . ?
C2A C1A N1A C13A -109.9(10) . . . . ?
C2A C1A N1A Mg1 58.5(15) . . . . ?
C10 C6 C5 C4 -177.7(6) . . . . ?
C10A C6A C5A C4A 178.0(6) . . . . ?
C13 C14 N2 C17 -162.8(6) . . . . ?
C13 C14 N2 Mg1 9.6(7) . . . . ?
C13A C14A N2A C17A 163.2(6) . . . . ?
C13A C14A N2A Mg1 -10.0(7) . . . . ?
C14 C13 N1 C1 169.2(10) . . . . ?
C14 C13 N1 Mg1 -23.5(11) . . . . ?
C14A C13A N1A C1A -167.3(8) . . . . ?
C14A C13A N1A Mg1 21.0(11) . . . . ?
C15 C13 C14 C16 2.8(10) . . . . ?
C15 C13 C14 Mg1 -171.7(7) . . . . ?
C15 C13 C14 N2 -178.5(7) . . . . ?
C15 C13 N1 C1 -1.7(18) . . . . ?
C15 C13 N1 Mg1 165.6(6) . . . . ?
C15A C13A C14A C16A -1.9(10) . . . . ?
C15A C13A C14A Mg1 172.2(6) . . . . ?
C15A C13A C14A N2A 179.2(6) . . . . ?
C15A C13A N1A C1A 5.8(16) . . . . ?
C15A C13A N1A Mg1 -165.9(6) . . . . ?
C16 C14 N2 C17 15.9(10) . . . . ?
C16 C14 N2 Mg1 -171.7(6) . . . . ?
C16A C14A N2A C17A -15.7(10) . . . . ?
C16A C14A N2A Mg1 171.1(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C23 C24 -108.9(8) . . . . ?
C17 C18 C23 C25 128.1(7) . . . . ?
C17 C22 C26 C27 116.4(6) . . . . ?
C17 C22 C26 C28 -119.4(8) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C17 C22 C26 179.5(7) . . . . ?
C18 C17 N2 C14 86.0(7) . . . . ?
C18 C17 N2 Mg1 -84.8(6) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C23 C24 74.0(8) . . . . ?
C19 C18 C23 C25 -49.0(9) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C20 C21 C22 C26 -179.5(6) . . . . ?
C21 C22 C26 C27 -64.0(8) . . . . ?
C21 C22 C26 C28 60.2(10) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C17 C18 C23 -177.0(6) . . . . ?
C22 C17 N2 C14 -96.0(7) . . . . ?
C22 C17 N2 Mg1 93.2(6) . . . . ?
C17A C18A C19A C20A 1.7(11) . . . . ?
C17A C18A C23A C24A 105.4(9) . . . . ?
C17A C18A C23A C25A -129.8(8) . . . . ?
C17A C22A C26A C27A -116.0(9) . . . . ?
C17A C22A C26A C28A 118.4(10) . . . . ?
C18A C17A C22A C21A 0.5(12) . . . . ?
C18A C17A C22A C26A -176.3(8) . . . . ?
C18A C17A N2A C14A -89.0(9) . . . . ?
C18A C17A N2A Mg1 82.7(8) . . . . ?
C18A C19A C20A C21A 3.3(12) . . . . ?
C19A C18A C23A C24A -73.2(9) . . . . ?
C19A C18A C23A C25A 51.6(10) . . . . ?
C19A C20A C21A C22A -6.7(13) . . . . ?
C20A C21A C22A C17A 4.7(13) . . . . ?
C20A C21A C22A C26A -178.4(8) . . . . ?
C21A C22A C26A C27A 67.2(10) . . . . ?
C21A C22A C26A C28A -58.3(12) . . . . ?
C22A C17A C18A C19A -3.6(11) . . . . ?
C22A C17A C18A C23A 177.7(7) . . . . ?
C22A C17A N2A C14A 96.1(9) . . . . ?
C22A C17A N2A Mg1 -92.2(9) . . . . ?
C23 C18 C19 C20 177.1(6) . . . . ?
C23A C18A C19A C20A -179.6(7) . . . . ?
Mg1 C13 C14 C16 174.5(6) . . . . ?
Mg1 C13 C14 N2 -6.8(5) . . . . ?
Mg1 C13 N1 C1 -167.3(19) . . . . ?
Mg1 C13A C14A C16A -174.1(6) . . . . ?
Mg1 C13A C14A N2A 7.0(5) . . . . ?
Mg1 C13A N1A C1A 171.7(16) . . . . ?
Mg1 C14 N2 C17 -172.5(8) . . . . ?
Mg1 C14A N2A C17A 173.2(8) . . . . ?
N1 C1 C6 C5 -174.5(8) . . . . ?
N1 C1 C6 C10 3.1(9) . . . . ?
N1 C1 C2 C3 173.6(9) . . . . ?
N1 C1 C2 C7 -8.2(10) . . . . ?
N1 C13 C14 C16 -168.0(9) . . . . ?
N1 C13 C14 Mg1 17.5(8) . . . . ?
N1 C13 C14 N2 10.7(12) . . . . ?
N1A C1A C6A C5A 168.8(7) . . . . ?
N1A C1A C6A C10A -9.1(9) . . . . ?
N1A C1A C2A C3A -167.7(7) . . . . ?
N1A C1A C2A C7A 13.3(9) . . . . ?
N1A C13A C14A C16A 171.4(9) . . . . ?
N1A C13A C14A Mg1 -14.6(8) . . . . ?
N1A C13A C14A N2A -7.5(11) . . . . ?
N2 C17 C18 C19 178.1(6) . . . . ?
N2 C17 C18 C23 1.1(6) . . . . ?
N2 C17 C22 C21 -178.0(7) . . . . ?
N2 C17 C22 C26 1.5(7) . . . . ?
N2A C17A C18A C19A -178.6(7) . . . . ?
N2A C17A C18A C23A 2.8(11) . . . . ?
N2A C17A C22A C21A 175.3(7) . . . . ?
N2A C17A C22A C26A -1.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1025304'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pbcda
_audit_creation_date             2014-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H60 Mg N2 O2'
_chemical_formula_sum            'C36 H60 Mg N2 O2'
_chemical_formula_weight         577.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.250(3)
_cell_length_b                   16.383(3)
_cell_length_c                   26.392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7026(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    42464
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      1.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.136
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44251
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.215
_diffrn_reflns_theta_min         1.543
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4389
_reflns_number_total             6856
_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     >2sigma(I)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      0.908
_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)+(0.0535P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1080
_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:
 C26(H26), C11(H11), C23(H23), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C29(H29A,H29B), C31(H31A,H31B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C21(H21), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C28(H28A,
 H28B,H28C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C36(H36A,H36B,H36C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.51938(4) 0.16727(4) 0.36437(2) 0.02422(15) Uani 1 1 d . . . . .
O2 O 0.52205(8) 0.06241(7) 0.32159(4) 0.0300(3) Uani 1 1 d . . . . .
C17 C 0.57400(12) 0.32431(11) 0.30761(6) 0.0251(4) Uani 1 1 d . . . . .
C24 C 0.51901(14) 0.51814(12) 0.37133(7) 0.0377(5) Uani 1 1 d . . . . .
H24A H 0.4921 0.5344 0.4030 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.4784 0.5174 0.3439 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.5627 0.5572 0.3632 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.38123(13) 0.19615(12) 0.53983(7) 0.0332(5) Uani 1 1 d . . . . .
H9 H 0.4005 0.2229 0.5695 0.040 Uiso 1 1 calc R . . . .
C5 C 0.38486(12) 0.17851(11) 0.44897(6) 0.0247(4) Uani 1 1 d . . . . .
C18 C 0.62084(13) 0.29702(12) 0.26536(7) 0.0309(4) Uani 1 1 d . . . . .
C26 C 0.60171(14) 0.21658(12) 0.23939(7) 0.0366(5) Uani 1 1 d . . . . .
H26 H 0.5673 0.1838 0.2633 0.044 Uiso 1 1 calc R . . . .
C25 C 0.61918(14) 0.43434(12) 0.42042(7) 0.0353(5) Uani 1 1 d . . . . .
H25A H 0.6655 0.4695 0.4109 0.053 Uiso 1 1 calc GR . . . .
H25B H 0.6392 0.3788 0.4265 0.053 Uiso 1 1 calc GR . . . .
H25C H 0.5934 0.4555 0.4513 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.32347(13) 0.13537(12) 0.54437(7) 0.0341(5) Uani 1 1 d . . . . .
H8 H 0.3028 0.1206 0.5768 0.041 Uiso 1 1 calc R . . . .
C7 C 0.29585(13) 0.09618(12) 0.50163(7) 0.0314(5) Uani 1 1 d . . . . .
H7 H 0.2554 0.0546 0.5048 0.038 Uiso 1 1 calc R . . . .
C11 C 0.47385(14) 0.28831(12) 0.48966(7) 0.0368(5) Uani 1 1 d . . . . .
H11 H 0.4985 0.2871 0.4550 0.044 Uiso 1 1 calc R . . . .
C23 C 0.55600(13) 0.43325(11) 0.37749(6) 0.0284(4) Uani 1 1 d . . . . .
H23 H 0.5108 0.3950 0.3873 0.034 Uiso 1 1 calc R . . . .
C14 C 0.29503(13) 0.07020(12) 0.40760(7) 0.0341(5) Uani 1 1 d . . . . .
H14 H 0.3079 0.1047 0.3774 0.041 Uiso 1 1 calc R . . . .
C21 C 0.65812(13) 0.44688(12) 0.30759(7) 0.0318(5) Uani 1 1 d . . . . .
H21 H 0.6712 0.4984 0.3220 0.038 Uiso 1 1 calc R . . . .
C22 C 0.59509(12) 0.40134(11) 0.32899(6) 0.0265(4) Uani 1 1 d . . . . .
C10 C 0.41232(13) 0.21948(11) 0.49282(6) 0.0288(4) Uani 1 1 d . . . . .
C20 C 0.70232(14) 0.42030(13) 0.26650(7) 0.0375(5) Uani 1 1 d . . . . .
H20 H 0.7450 0.4528 0.2525 0.045 Uiso 1 1 calc R . . . .
C6 C 0.32582(12) 0.11610(11) 0.45385(6) 0.0277(4) Uani 1 1 d . . . . .
C19 C 0.68331(14) 0.34533(12) 0.24603(7) 0.0385(5) Uani 1 1 d . . . . .
H19 H 0.7140 0.3262 0.2178 0.046 Uiso 1 1 calc R . . . .
C15 C 0.34067(16) -0.00943(15) 0.40083(9) 0.0533(6) Uani 1 1 d . . . . .
H15A H 0.4001 0.0010 0.4006 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.3245 -0.0346 0.3686 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.3271 -0.0464 0.4288 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.67753(17) 0.16619(14) 0.22708(9) 0.0533(6) Uani 1 1 d . . . . .
H27A H 0.7098 0.1939 0.2009 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.6606 0.1123 0.2147 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.7111 0.1598 0.2577 0.080 Uiso 1 1 calc GR . . . .
C12 C 0.43139(18) 0.37057(14) 0.49608(9) 0.0519(6) Uani 1 1 d . . . . .
H12A H 0.3902 0.3776 0.4693 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.4723 0.4144 0.4938 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.4044 0.3727 0.5292 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.20297(15) 0.05605(15) 0.40750(8) 0.0483(6) Uani 1 1 d . . . . .
H16A H 0.1882 0.0199 0.4357 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.1867 0.0307 0.3754 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.1744 0.1084 0.4114 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.54399(17) 0.28000(17) 0.52764(9) 0.0571(7) Uani 1 1 d . . . . .
H13A H 0.5228 0.2884 0.5620 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.5863 0.3209 0.5203 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.5680 0.2253 0.5250 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.5510(2) 0.23037(15) 0.19209(10) 0.0669(8) Uani 1 1 d . . . . .
H28A H 0.4993 0.2574 0.2012 0.100 Uiso 1 1 calc GR . . . .
H28B H 0.5390 0.1778 0.1760 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.5818 0.2649 0.1684 0.100 Uiso 1 1 calc GR . . . .
N2 N 0.41859(10) 0.19794(9) 0.40095(5) 0.0246(3) Uani 1 1 d . . . . .
C4 C 0.30079(12) 0.29299(12) 0.38761(7) 0.0308(4) Uani 1 1 d . . . . .
H4A H 0.2631 0.2501 0.3762 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.2879 0.3441 0.3700 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.2946 0.3009 0.4242 0.046 Uiso 1 1 calc GR . . . .
N1 N 0.51360(10) 0.27300(9) 0.32770(5) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.43429(12) 0.30532(11) 0.33989(6) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.40064(13) 0.36866(12) 0.30397(7) 0.0313(5) Uani 1 1 d . . . . .
H3A H 0.4450 0.4057 0.2937 0.047 Uiso 1 1 calc GR . . . .
H3B H 0.3572 0.3999 0.3209 0.047 Uiso 1 1 calc GR . . . .
H3C H 0.3779 0.3416 0.2740 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.38778(12) 0.26841(11) 0.37596(6) 0.0243(4) Uani 1 1 d . . . . .
O1 O 0.62885(9) 0.15400(8) 0.40150(5) 0.0344(3) Uani 1 1 d . . . . .
C33 C 0.59069(14) 0.00654(12) 0.31919(8) 0.0382(5) Uani 1 1 d . . . . .
H33A H 0.6347 0.0264 0.3420 0.046 Uiso 1 1 calc R . . . .
H33B H 0.6129 0.0065 0.2843 0.046 Uiso 1 1 calc R . . . .
C29 C 0.69567(14) 0.21020(12) 0.39155(8) 0.0414(5) Uani 1 1 d . . . . .
H29A H 0.7113 0.2376 0.4236 0.050 Uiso 1 1 calc R . . . .
H29B H 0.6764 0.2527 0.3677 0.050 Uiso 1 1 calc R . . . .
C31 C 0.64458(15) 0.09945(14) 0.44345(8) 0.0457(6) Uani 1 1 d . . . . .
H31A H 0.6674 0.1306 0.4724 0.055 Uiso 1 1 calc R . . . .
H31B H 0.6854 0.0577 0.4333 0.055 Uiso 1 1 calc R . . . .
C36 C 0.40086(14) 0.11249(13) 0.27807(7) 0.0383(5) Uani 1 1 d . . . . .
H36A H 0.3633 0.1009 0.2499 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.4284 0.1649 0.2722 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.3696 0.1151 0.3098 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.56631(15) 0.05896(14) 0.45886(8) 0.0432(5) Uani 1 1 d . . . . .
H32A H 0.5439 0.0283 0.4301 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.5265 0.1004 0.4696 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.5771 0.0215 0.4870 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.56903(17) -0.07883(13) 0.33358(8) 0.0493(6) Uani 1 1 d . . . . .
H34A H 0.5278 -0.1001 0.3099 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.5466 -0.0794 0.3680 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.6185 -0.1130 0.3322 0.074 Uiso 1 1 calc GR . . . .
C35 C 0.46351(15) 0.04660(14) 0.28159(8) 0.0473(6) Uani 1 1 d . . . . .
H35A H 0.4356 -0.0061 0.2881 0.057 Uiso 1 1 calc R . . . .
H35B H 0.4930 0.0422 0.2489 0.057 Uiso 1 1 calc R . . . .
C30 C 0.76972(15) 0.16912(15) 0.36972(9) 0.0510(6) Uani 1 1 d . . . . .
H30A H 0.7535 0.1371 0.3400 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.7940 0.1329 0.3952 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.8102 0.2104 0.3597 0.076 Uiso 1 1 calc GR . . . .


_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 O2 2.0562(13) . ?
Mg1 N2 1.9665(16) . ?
Mg1 N1 1.9864(15) . ?
Mg1 C1 2.7285(19) . ?
Mg1 C2 2.723(2) . ?
Mg1 O1 2.0426(15) . ?
O2 C33 1.444(2) . ?
O2 C35 1.444(2) . ?
C17 C18 1.422(3) . ?
C17 C22 1.424(3) . ?
C17 N1 1.397(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.524(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.374(3) . ?
C9 C10 1.393(3) . ?
C5 C10 1.410(2) . ?
C5 C6 1.408(3) . ?
C5 N2 1.417(2) . ?
C18 C26 1.518(3) . ?
C18 C19 1.385(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.518(3) . ?
C26 C28 1.513(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.529(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(2) . ?
C11 H11 1.0000 . ?
C11 C10 1.509(3) . ?
C11 C12 1.524(3) . ?
C11 C13 1.524(3) . ?
C23 H23 1.0000 . ?
C23 C22 1.522(2) . ?
C14 H14 1.0000 . ?
C14 C6 1.518(3) . ?
C14 C15 1.511(3) . ?
C14 C16 1.514(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C20 1.372(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(3) . ?
C19 H19 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N2 C2 1.421(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.502(3) . ?
N1 C1 1.430(2) . ?
C1 C3 1.508(2) . ?
C1 C2 1.358(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O1 C29 1.448(3) . ?
O1 C31 1.446(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.491(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.494(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.487(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O2 Mg1 C1 124.98(6) . . ?
O2 Mg1 C2 125.93(6) . . ?
N2 Mg1 O2 120.04(7) . . ?
N2 Mg1 N1 88.68(7) . . ?
N2 Mg1 C1 58.82(6) . . ?
N2 Mg1 C2 30.13(6) . . ?
N2 Mg1 O1 121.13(6) . . ?
N1 Mg1 O2 117.53(6) . . ?
N1 Mg1 C2 59.12(6) . . ?
N1 Mg1 O1 111.58(7) . . ?
C2 Mg1 C1 28.84(5) . . ?
O1 Mg1 O2 98.98(6) . . ?
O1 Mg1 C1 130.03(6) . . ?
O1 Mg1 C2 134.02(6) . . ?
C33 O2 Mg1 124.74(11) . . ?
C33 O2 C35 111.28(14) . . ?
C35 O2 Mg1 122.49(12) . . ?
C18 C17 C22 117.42(17) . . ?
N1 C17 C18 118.98(16) . . ?
N1 C17 C22 123.50(15) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.62(18) . . ?
C10 C9 H9 119.2 . . ?
C10 C5 N2 120.31(17) . . ?
C6 C5 C10 119.10(16) . . ?
C6 C5 N2 120.55(15) . . ?
C17 C18 C26 121.17(17) . . ?
C19 C18 C17 120.09(17) . . ?
C19 C18 C26 118.70(17) . . ?
C18 C26 H26 107.2 . . ?
C18 C26 C27 113.73(19) . . ?
C27 C26 H26 107.2 . . ?
C28 C26 C18 110.76(17) . . ?
C28 C26 H26 107.2 . . ?
C28 C26 C27 110.30(19) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.38(17) . . ?
C7 C8 H8 120.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.37(19) . . ?
C6 C7 H7 119.3 . . ?
C10 C11 H11 107.5 . . ?
C10 C11 C12 110.78(19) . . ?
C10 C11 C13 113.10(18) . . ?
C12 C11 H11 107.5 . . ?
C12 C11 C13 110.17(18) . . ?
C13 C11 H11 107.5 . . ?
C24 C23 C25 109.47(15) . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C22 C23 C24 112.86(15) . . ?
C22 C23 C25 110.30(17) . . ?
C22 C23 H23 108.0 . . ?
C6 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C15 C14 C6 111.16(17) . . ?
C15 C14 C16 110.64(19) . . ?
C16 C14 H14 107.0 . . ?
C16 C14 C6 113.77(17) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.53(18) . . ?
C17 C22 C23 122.49(16) . . ?
C21 C22 C17 119.53(17) . . ?
C21 C22 C23 117.77(16) . . ?
C9 C10 C5 119.04(18) . . ?
C9 C10 C11 119.63(16) . . ?
C5 C10 C11 121.33(16) . . ?
C21 C20 H20 120.8 . . ?
C21 C20 C19 118.41(19) . . ?
C19 C20 H20 120.8 . . ?
C5 C6 C14 120.72(16) . . ?
C7 C6 C5 119.46(17) . . ?
C7 C6 C14 119.82(18) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.00(18) . . ?
C20 C19 H19 119.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 N2 Mg1 134.73(12) . . ?
C5 N2 C2 117.48(14) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C17 N1 Mg1 132.57(13) . . ?
C17 N1 C1 119.73(14) . . ?
N1 C1 C3 116.11(15) . . ?
C3 C1 Mg1 154.55(12) . . ?
C2 C1 Mg1 75.34(11) . . ?
C2 C1 N1 119.64(16) . . ?
C2 C1 C3 123.05(18) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C2 C4 117.04(16) . . ?
C4 C2 Mg1 157.76(13) . . ?
C1 C2 Mg1 75.82(11) . . ?
C1 C2 N2 119.42(17) . . ?
C1 C2 C4 123.25(17) . . ?
C29 O1 Mg1 119.90(11) . . ?
C31 O1 Mg1 125.96(13) . . ?
C31 O1 C29 113.55(16) . . ?
O2 C33 H33A 108.8 . . ?
O2 C33 H33B 108.8 . . ?
O2 C33 C34 113.63(19) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
O1 C29 H29A 109.0 . . ?
O1 C29 H29B 109.0 . . ?
O1 C29 C30 112.79(17) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
O1 C31 H31A 109.8 . . ?
O1 C31 H31B 109.8 . . ?
O1 C31 C32 109.45(18) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C36 111.50(16) . . ?
O2 C35 H35A 109.3 . . ?
O2 C35 H35B 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
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 . . ?

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 O2 C33 C34 123.02(16) . . . . ?
Mg1 O2 C35 C36 -3.1(3) . . . . ?
Mg1 N2 C2 C4 165.33(12) . . . . ?
Mg1 N2 C2 C1 -8.65(19) . . . . ?
Mg1 N1 C1 C3 -159.07(13) . . . . ?
Mg1 N1 C1 C2 8.83(18) . . . . ?
Mg1 C1 C2 N2 6.19(14) . . . . ?
Mg1 C1 C2 C4 -167.40(17) . . . . ?
Mg1 O1 C29 C30 -117.67(16) . . . . ?
Mg1 O1 C31 C32 -5.0(2) . . . . ?
C17 C18 C26 C27 -136.13(19) . . . . ?
C17 C18 C26 C28 99.0(2) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C17 N1 C1 Mg1 -163.14(18) . . . . ?
C17 N1 C1 C3 37.8(2) . . . . ?
C17 N1 C1 C2 -154.31(16) . . . . ?
C24 C23 C22 C17 -126.55(19) . . . . ?
C24 C23 C22 C21 58.7(2) . . . . ?
C9 C8 C7 C6 0.7(3) . . . . ?
C5 N2 C2 Mg1 166.53(19) . . . . ?
C5 N2 C2 C4 -28.1(2) . . . . ?
C5 N2 C2 C1 157.87(16) . . . . ?
C18 C17 C22 C23 -173.34(17) . . . . ?
C18 C17 C22 C21 1.4(3) . . . . ?
C18 C17 N1 Mg1 67.6(2) . . . . ?
C18 C17 N1 C1 -134.75(17) . . . . ?
C26 C18 C19 C20 177.8(2) . . . . ?
C25 C23 C22 C17 110.7(2) . . . . ?
C25 C23 C22 C21 -64.1(2) . . . . ?
C8 C9 C10 C5 -1.2(3) . . . . ?
C8 C9 C10 C11 178.18(19) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C8 C7 C6 C14 178.76(19) . . . . ?
C21 C20 C19 C18 0.7(3) . . . . ?
C22 C17 C18 C26 -178.71(17) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
C22 C17 N1 Mg1 -108.51(19) . . . . ?
C22 C17 N1 C1 49.1(2) . . . . ?
C22 C21 C20 C19 -0.3(3) . . . . ?
C10 C9 C8 C7 0.4(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C10 C5 C6 C14 -179.65(18) . . . . ?
C10 C5 N2 Mg1 81.2(2) . . . . ?
C10 C5 N2 C2 -80.4(2) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C20 C21 C22 C23 174.21(19) . . . . ?
C6 C5 C10 C9 1.0(3) . . . . ?
C6 C5 C10 C11 -178.39(18) . . . . ?
C6 C5 N2 Mg1 -96.5(2) . . . . ?
C6 C5 N2 C2 101.9(2) . . . . ?
C19 C18 C26 C27 46.1(3) . . . . ?
C19 C18 C26 C28 -78.7(3) . . . . ?
C15 C14 C6 C5 97.0(2) . . . . ?
C15 C14 C6 C7 -82.7(2) . . . . ?
C12 C11 C10 C9 -76.1(2) . . . . ?
C12 C11 C10 C5 103.4(2) . . . . ?
C16 C14 C6 C5 -137.3(2) . . . . ?
C16 C14 C6 C7 43.0(3) . . . . ?
C13 C11 C10 C9 48.2(3) . . . . ?
C13 C11 C10 C5 -132.4(2) . . . . ?
N2 C5 C10 C9 -176.65(17) . . . . ?
N2 C5 C10 C11 3.9(3) . . . . ?
N2 C5 C6 C7 177.69(17) . . . . ?
N2 C5 C6 C14 -2.0(3) . . . . ?
N1 C17 C18 C26 4.9(3) . . . . ?
N1 C17 C18 C19 -177.38(17) . . . . ?
N1 C17 C22 C23 2.8(3) . . . . ?
N1 C17 C22 C21 177.55(17) . . . . ?
N1 C1 C2 Mg1 -6.41(13) . . . . ?
N1 C1 C2 N2 -0.2(2) . . . . ?
N1 C1 C2 C4 -173.81(15) . . . . ?
C3 C1 C2 Mg1 160.61(17) . . . . ?
C3 C1 C2 N2 166.80(15) . . . . ?
C3 C1 C2 C4 -6.8(3) . . . . ?
C33 O2 C35 C36 -169.79(18) . . . . ?
C29 O1 C31 C32 166.13(18) . . . . ?
C31 O1 C29 C30 70.6(2) . . . . ?
C35 O2 C33 C34 -70.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1025305'
