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

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

data_11may
_database_code_depnum_ccdc_archive 'CCDC 1406057'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H122.50 Cl10.50 Mg2 N13 O2.50'
_chemical_formula_weight         1919.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.281(3)
_cell_length_b                   26.435(7)
_cell_length_c                   28.814(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.579(5)
_cell_angle_gamma                90
_cell_volume                     10084(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.356
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.006  0.000  0.000       625       191 ' '
   2  0.818  0.000  0.299       350       145 ' '
   3  0.811  0.000  0.701       350       145 ' '
   4  0.998  0.500  0.799       350       145 ' '
   5  0.382  0.500  0.201       350       145 ' '
   6  0.077  0.500  0.500       625       192 ' '
_platon_squeeze_details

The unit cell contains the following solvent molecules in the voids
1 three molecules of CHCl3 and one CH3OH
2 two molecules of CHCl3 and two CH3OH
3 two molecules of CHCl3 and two CH3OH
4 two molecules of CHCl3 and two CH3OH
5 two molecules of CHCl3 and two CH3OH
6 three molecules of CHCl3 and one CH3OH

the molecules have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON. 
 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60753
_diffrn_reflns_av_unetI/netI     0.3330
_diffrn_reflns_av_R_equivalents  0.1660
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             23042
_reflns_number_gt                5950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23042
_refine_ls_number_parameters     982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2385
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2392
_refine_ls_wR_factor_gt          0.1894
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_restrained_S_all      0.750
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.69110(11) 0.22482(5) 0.84832(5) 0.0329(4) Uani 1 1 d . . . . .
Mg2 Mg 0.68330(11) 0.22271(5) 1.09747(5) 0.0305(4) Uani 1 1 d . . . . .
N1 N 0.6117(3) 0.29061(13) 0.86055(13) 0.0333(9) Uani 1 1 d . . . . .
N2 N 0.5587(3) 0.18377(12) 0.83674(13) 0.0314(9) Uani 1 1 d . . . . .
N3 N 0.7710(3) 0.15910(13) 0.83845(13) 0.0346(9) Uani 1 1 d . . . . .
N4 N 0.8219(3) 0.26523(14) 0.86273(14) 0.0391(10) Uani 1 1 d . . . . .
N5 N 0.5937(3) 0.28480(12) 1.07960(12) 0.0304(9) Uani 1 1 d . . . . .
N6 N 0.5579(2) 0.17699(12) 1.10157(12) 0.0283(9) Uani 1 1 d . . . . .
N7 N 0.7725(3) 0.16068(13) 1.11309(12) 0.0313(9) Uani 1 1 d . . . . .
N8 N 0.8078(3) 0.26846(12) 1.09281(12) 0.0309(9) Uani 1 1 d . . . . .
N9 N 0.7546(3) 0.39396(13) 0.97574(13) 0.0337(9) Uani 1 1 d . . . . .
H9A H 0.7270 0.3637 0.9735 0.040 Uiso 1 1 calc R U . . .
N10 N 0.6899(3) 0.20759(13) 0.92507(13) 0.0348(9) Uani 1 1 d . . . . .
N11 N 0.6869(3) 0.20635(13) 1.02121(13) 0.0358(9) Uani 1 1 d . . . . .
N12 N 0.6819(3) 0.23957(13) 1.17537(12) 0.0303(9) Uani 1 1 d . . . . .
N13 N 0.6906(3) 0.25763(13) 1.27106(13) 0.0332(9) Uani 1 1 d . . . . .
C1A C 0.6223(3) 0.33207(14) 1.06493(15) 0.0268(10) Uani 1 1 d . . . . .
C1 C 0.6470(4) 0.33810(17) 0.87191(16) 0.0348(12) Uani 1 1 d . . . . .
C2A C 0.5324(4) 0.35929(16) 1.04470(15) 0.0331(11) Uani 1 1 d . . . . .
C2 C 0.5622(4) 0.37269(16) 0.87377(16) 0.0345(11) Uani 1 1 d . . . . .
C3A C 0.4532(3) 0.32834(16) 1.04901(16) 0.0358(12) Uani 1 1 d . . . . .
C3 C 0.4768(4) 0.34520(17) 0.86356(16) 0.0366(12) Uani 1 1 d . . . . .
C4 C 0.5086(3) 0.29353(17) 0.85524(16) 0.0362(12) Uani 1 1 d . . . . .
C4A C 0.4896(3) 0.28198(15) 1.07111(16) 0.0312(11) Uani 1 1 d . . . . .
C5 C 0.4415(3) 0.25345(16) 0.84605(16) 0.0356(12) Uani 1 1 d . . . . .
H5A H 0.3718 0.2617 0.8455 0.043 Uiso 1 1 calc R U . . .
C5A C 0.4293(3) 0.24097(15) 1.08288(16) 0.0328(11) Uani 1 1 d . . . . .
H5AA H 0.3585 0.2466 1.0802 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4637(3) 0.20217(17) 0.83748(15) 0.0322(11) Uani 1 1 d . . . . .
C6A C 0.4605(3) 0.19355(16) 1.09783(16) 0.0343(11) Uani 1 1 d . . . . .
C7A C 0.3952(3) 0.15292(17) 1.11244(18) 0.0400(12) Uani 1 1 d . . . . .
C7 C 0.3898(3) 0.16161(17) 0.83191(16) 0.0370(12) Uani 1 1 d . . . . .
C8A C 0.4533(4) 0.11197(17) 1.12252(17) 0.0399(12) Uani 1 1 d . . . . .
C8 C 0.4436(4) 0.11795(16) 0.82696(17) 0.0362(12) Uani 1 1 d . . . . .
C9A C 0.5567(3) 0.12751(16) 1.11624(16) 0.0310(11) Uani 1 1 d . . . . .
C9 C 0.5495(4) 0.13245(16) 0.83003(16) 0.0339(11) Uani 1 1 d . . . . .
C10A C 0.6429(3) 0.09788(16) 1.12328(16) 0.0345(11) Uani 1 1 d . . . . .
H10A H 0.6320 0.0631 1.1293 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6300(4) 0.10035(17) 0.82597(17) 0.0386(12) Uani 1 1 d . . . . .
H10B H 0.6132 0.0658 0.8207 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7326(4) 0.11180(16) 0.82859(16) 0.0357(12) Uani 1 1 d . . . . .
C11A C 0.7423(4) 0.11269(16) 1.12260(16) 0.0344(11) Uani 1 1 d . . . . .
C12 C 0.8154(3) 0.07709(17) 0.82030(17) 0.0365(12) Uani 1 1 d . . . . .
C12A C 0.8301(3) 0.07989(16) 1.13137(18) 0.0395(12) Uani 1 1 d . . . . .
C13A C 0.9116(4) 0.10915(17) 1.12725(18) 0.0433(13) Uani 1 1 d . . . . .
C13 C 0.9007(4) 0.10470(16) 0.82615(17) 0.0385(12) Uani 1 1 d . . . . .
C14 C 0.8731(4) 0.15532(17) 0.83806(16) 0.0365(12) Uani 1 1 d . . . . .
C14A C 0.8760(3) 0.16010(16) 1.11703(17) 0.0358(12) Uani 1 1 d . . . . .
C15A C 0.9344(3) 0.20296(16) 1.11244(16) 0.0358(12) Uani 1 1 d . . . . .
H15A H 1.0054 0.1978 1.1161 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9380(3) 0.19516(16) 0.84855(17) 0.0386(12) Uani 1 1 d . . . . .
H15B H 1.0077 0.1879 0.8469 0.046 Uiso 1 1 calc R U . . .
C16A C 0.9036(3) 0.25310(16) 1.10307(16) 0.0328(11) Uani 1 1 d . . . . .
C16 C 0.9156(4) 0.24551(19) 0.86151(19) 0.0503(15) Uani 1 1 d . . . . .
C17A C 0.9725(4) 0.29517(18) 1.10343(17) 0.0394(12) Uani 1 1 d . . . . .
C17 C 0.9914(4) 0.2802(2) 0.8806(2) 0.077(2) Uani 1 1 d . . . . .
C18A C 0.9163(4) 0.33721(17) 1.09358(17) 0.0403(12) Uani 1 1 d . . . . .
C18 C 0.9414(4) 0.3226(2) 0.8939(2) 0.0648(18) Uani 1 1 d . . . . .
C19A C 0.8096(3) 0.31999(16) 1.08527(15) 0.0309(11) Uani 1 1 d . . . . .
C19 C 0.8344(4) 0.31416(18) 0.88006(19) 0.0454(14) Uani 1 1 d . . . . .
C20 C 0.7524(4) 0.34847(17) 0.88174(16) 0.0372(12) Uani 1 1 d . . . . .
C20A C 0.7246(3) 0.34903(15) 1.07072(16) 0.0324(11) Uani 1 1 d . . . . .
C21A C 0.5208(4) 0.41045(16) 1.02073(17) 0.0392(12) Uani 1 1 d . . . . .
H21A H 0.4701 0.4077 0.9937 0.047 Uiso 1 1 calc R U . . .
H21B H 0.5860 0.4201 1.0089 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5582(4) 0.42874(17) 0.88388(19) 0.0502(14) Uani 1 1 d . . . . .
H21C H 0.4965 0.4360 0.8999 0.060 Uiso 1 1 calc R U . . .
H21D H 0.6172 0.4380 0.9054 0.060 Uiso 1 1 calc R U . . .
C22A C 0.4878(4) 0.45200(16) 1.05364(19) 0.0542(15) Uani 1 1 d . . . . .
H22A H 0.4788 0.4839 1.0365 0.081 Uiso 1 1 calc R U . . .
H22B H 0.5398 0.4563 1.0795 0.081 Uiso 1 1 calc R U . . .
H22C H 0.4239 0.4423 1.0659 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5579(5) 0.46125(19) 0.8408(2) 0.083(2) Uani 1 1 d . . . . .
H22D H 0.5539 0.4970 0.8496 0.125 Uiso 1 1 calc R U . . .
H22E H 0.4995 0.4525 0.8194 0.125 Uiso 1 1 calc R U . . .
H22F H 0.6202 0.4554 0.8255 0.125 Uiso 1 1 calc R U . . .
C23 C 0.3688(4) 0.36255(18) 0.85800(18) 0.0466(13) Uani 1 1 d . . . . .
H23A H 0.3623 0.3945 0.8755 0.056 Uiso 1 1 calc R U . . .
H23B H 0.3255 0.3369 0.8716 0.056 Uiso 1 1 calc R U . . .
C23A C 0.3447(3) 0.33651(18) 1.03087(18) 0.0440(13) Uani 1 1 d . . . . .
H23C H 0.3307 0.3733 1.0292 0.053 Uiso 1 1 calc R U . . .
H23D H 0.2998 0.3214 1.0529 0.053 Uiso 1 1 calc R U . . .
C24A C 0.3208(4) 0.3131(2) 0.9826(2) 0.0628(16) Uani 1 1 d . . . . .
H24A H 0.2490 0.3176 0.9729 0.094 Uiso 1 1 calc R U . . .
H24B H 0.3368 0.2769 0.9838 0.094 Uiso 1 1 calc R U . . .
H24C H 0.3615 0.3297 0.9601 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3317(4) 0.3711(2) 0.8069(2) 0.0696(18) Uani 1 1 d . . . . .
H24D H 0.2606 0.3816 0.8048 0.104 Uiso 1 1 calc R U . . .
H24E H 0.3382 0.3396 0.7894 0.104 Uiso 1 1 calc R U . . .
H24F H 0.3723 0.3976 0.7937 0.104 Uiso 1 1 calc R U . . .
C25A C 0.2834(3) 0.15914(18) 1.1171(2) 0.0570(17) Uani 1 1 d . . . . .
H25A H 0.2501 0.1256 1.1153 0.068 Uiso 1 1 calc R U . . .
H25B H 0.2532 0.1802 1.0912 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2779(3) 0.16868(18) 0.82965(19) 0.0469(14) Uani 1 1 d . . . . .
H25C H 0.2612 0.1932 0.8538 0.056 Uiso 1 1 calc R U . . .
H25D H 0.2455 0.1361 0.8364 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2359(4) 0.1877(2) 0.7820(2) 0.0650(17) Uani 1 1 d . . . . .
H26A H 0.1624 0.1913 0.7817 0.098 Uiso 1 1 calc R U . . .
H26B H 0.2523 0.1635 0.7580 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2660 0.2206 0.7758 0.098 Uiso 1 1 calc R U . . .
C26A C 0.2663(5) 0.1849(2) 1.1648(3) 0.091(2) Uani 1 1 d . . . . .
H26D H 0.1937 0.1876 1.1682 0.137 Uiso 1 1 calc R U . . .
H26E H 0.2964 0.2187 1.1657 0.137 Uiso 1 1 calc R U . . .
H26F H 0.2981 0.1644 1.1903 0.137 Uiso 1 1 calc R U . . .
C27A C 0.4238(4) 0.06204(18) 1.14127(19) 0.0476(14) Uani 1 1 d . . . . .
H27A H 0.4622 0.0350 1.1268 0.057 Uiso 1 1 calc R U . . .
H27B H 0.3511 0.0562 1.1328 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4034(4) 0.06611(17) 0.82036(17) 0.0415(13) Uani 1 1 d . . . . .
H27C H 0.3380 0.0636 0.8345 0.050 Uiso 1 1 calc R U . . .
H27D H 0.4508 0.0419 0.8367 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3879(4) 0.05127(17) 0.76837(19) 0.0538(15) Uani 1 1 d . . . . .
H28A H 0.3582 0.0174 0.7656 0.081 Uiso 1 1 calc R U . . .
H28B H 0.4533 0.0514 0.7548 0.081 Uiso 1 1 calc R U . . .
H28C H 0.3426 0.0757 0.7518 0.081 Uiso 1 1 calc R U . . .
C28A C 0.4443(4) 0.05921(18) 1.1945(2) 0.0609(17) Uani 1 1 d . . . . .
H28D H 0.4197 0.0268 1.2057 0.091 Uiso 1 1 calc R U . . .
H28E H 0.4093 0.0870 1.2089 0.091 Uiso 1 1 calc R U . . .
H28F H 0.5171 0.0620 1.2029 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8028(4) 0.02250(17) 0.8070(2) 0.0508(15) Uani 1 1 d . . . . .
H29A H 0.7513 0.0070 0.8256 0.061 Uiso 1 1 calc R U . . .
H29B H 0.8675 0.0046 0.8147 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7706(4) 0.01557(19) 0.7551(2) 0.0618(17) Uani 1 1 d . . . . .
H30A H 0.7628 -0.0206 0.7481 0.093 Uiso 1 1 calc R U . . .
H30B H 0.8223 0.0300 0.7365 0.093 Uiso 1 1 calc R U . . .
H30C H 0.7062 0.0329 0.7474 0.093 Uiso 1 1 calc R U . . .
C31 C 1.0075(4) 0.08629(18) 0.82193(19) 0.0487(14) Uani 1 1 d . . . . .
H31A H 1.0135 0.0510 0.8333 0.058 Uiso 1 1 calc R U . . .
H31B H 1.0548 0.1073 0.8420 0.058 Uiso 1 1 calc R U . . .
C32 C 1.0374(4) 0.0885(2) 0.7719(2) 0.077(2) Uani 1 1 d . . . . .
H32A H 1.1075 0.0772 0.7710 0.115 Uiso 1 1 calc R U . . .
H32B H 1.0310 0.1233 0.7604 0.115 Uiso 1 1 calc R U . . .
H32C H 0.9929 0.0664 0.7522 0.115 Uiso 1 1 calc R U . . .
C33A C 1.0858(3) 0.29225(19) 1.1129(2) 0.0532(15) Uani 1 1 d . . . . .
H33A H 1.1097 0.2592 1.1020 0.064 Uiso 1 1 calc R U . . .
H33B H 1.1175 0.3191 1.0951 0.064 Uiso 1 1 calc R U . . .
C34A C 1.1191(4) 0.2983(2) 1.1639(2) 0.084(2) Uani 1 1 d . . . . .
H34A H 1.1930 0.2976 1.1682 0.127 Uiso 1 1 calc R U . . .
H34B H 1.0914 0.2705 1.1815 0.127 Uiso 1 1 calc R U . . .
H34C H 1.0943 0.3306 1.1751 0.127 Uiso 1 1 calc R U . . .
C35A C 0.9601(4) 0.39023(16) 1.09541(19) 0.0460(14) Uani 1 1 d . . . . .
H35A H 0.9263 0.4107 1.0700 0.055 Uiso 1 1 calc R U . . .
H35B H 1.0329 0.3885 1.0904 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9968(5) 0.3648(2) 0.9208(3) 0.093(2) Uani 1 1 d . . . . .
H35C H 0.9587 0.3968 0.9159 0.111 Uiso 1 1 calc R U . . .
H35D H 1.0642 0.3695 0.9091 0.111 Uiso 1 1 calc R U . . .
C36A C 0.9468(4) 0.41663(19) 1.14300(18) 0.0582(15) Uani 1 1 d . . . . .
H36A H 0.9772 0.4504 1.1431 0.087 Uiso 1 1 calc R U . . .
H36B H 0.9802 0.3964 1.1683 0.087 Uiso 1 1 calc R U . . .
H36C H 0.8747 0.4196 1.1475 0.087 Uiso 1 1 calc R U . . .
C36 C 1.0100(5) 0.3513(2) 0.9782(2) 0.087(2) Uani 1 1 d . . . . .
H36D H 1.0593 0.3745 0.9939 0.130 Uiso 1 1 calc R U . . .
H36E H 1.0337 0.3164 0.9826 0.130 Uiso 1 1 calc R U . . .
H36F H 0.9448 0.3552 0.9914 0.130 Uiso 1 1 calc R U . . .
C37 C 0.7816(4) 0.40300(16) 0.89051(17) 0.0381(12) Uani 1 1 d . . . . .
H37A H 0.8478 0.4087 0.8778 0.046 Uiso 1 1 calc R U . . .
H37B H 0.7317 0.4245 0.8724 0.046 Uiso 1 1 calc R U . . .
C37A C 0.7390(4) 0.40509(16) 1.06200(16) 0.0370(12) Uani 1 1 d . . . . .
H37C H 0.6744 0.4222 1.0670 0.044 Uiso 1 1 calc R U . . .
H37D H 0.7897 0.4177 1.0863 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7891(3) 0.42093(17) 0.93938(17) 0.0360(12) Uani 1 1 d . . . . .
C39 C 0.8277(3) 0.46597(15) 0.95698(16) 0.0322(11) Uani 1 1 d . . . . .
C40 C 0.8151(3) 0.46716(14) 1.00510(16) 0.0281(10) Uani 1 1 d . . . . .
C41 C 0.7701(3) 0.42192(16) 1.01685(16) 0.0330(11) Uani 1 1 d . . . . .
C42 C 0.8728(3) 0.50655(16) 0.92847(16) 0.0358(12) Uani 1 1 d . . . . .
H42A H 0.9147 0.4903 0.9058 0.043 Uiso 1 1 calc R U . . .
H42B H 0.9180 0.5278 0.9494 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7954(4) 0.54034(17) 0.90233(19) 0.0492(14) Uani 1 1 d . . . . .
H43A H 0.8293 0.5623 0.8811 0.074 Uiso 1 1 calc R U . . .
H43B H 0.7616 0.5611 0.9246 0.074 Uiso 1 1 calc R U . . .
H43C H 0.7453 0.5194 0.8845 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8444(3) 0.50924(15) 1.03872(17) 0.0351(12) Uani 1 1 d . . . . .
H44A H 0.9002 0.5290 1.0269 0.042 Uiso 1 1 calc R U . . .
H44B H 0.8690 0.4946 1.0691 0.042 Uiso 1 1 calc R U . . .
C45 C 0.7559(4) 0.54425(17) 1.04539(19) 0.0526(14) Uani 1 1 d . . . . .
H45A H 0.7784 0.5720 1.0663 0.079 Uiso 1 1 calc R U . . .
H45B H 0.7022 0.5252 1.0590 0.079 Uiso 1 1 calc R U . . .
H45C H 0.7302 0.5581 1.0152 0.079 Uiso 1 1 calc R U . . .
C46 C 0.6043(4) 0.20861(17) 0.94511(18) 0.0426(13) Uani 1 1 d . . . . .
H46A H 0.5423 0.2096 0.9263 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6028(4) 0.20821(17) 0.99318(17) 0.0379(12) Uani 1 1 d . . . . .
H47A H 0.5396 0.2093 1.0064 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7721(4) 0.20447(17) 1.00067(18) 0.0416(12) Uani 1 1 d . . . . .
H48A H 0.8343 0.2030 1.0193 0.050 Uiso 1 1 calc R U . . .
C49 C 0.7735(4) 0.20452(18) 0.95280(18) 0.0415(12) Uani 1 1 d . . . . .
H49A H 0.8365 0.2023 0.9395 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6373(4) 0.20920(17) 1.20476(18) 0.0428(13) Uani 1 1 d . . . . .
H50A H 0.6017 0.1803 1.1928 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6416(4) 0.21867(17) 1.25175(17) 0.0411(12) Uani 1 1 d . . . . .
H51A H 0.6079 0.1962 1.2711 0.049 Uiso 1 1 calc R U . . .
C52 C 0.7352(3) 0.28766(17) 1.24210(18) 0.0411(13) Uani 1 1 d . . . . .
H52A H 0.7708 0.3165 1.2544 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7322(4) 0.27873(18) 1.19424(17) 0.0409(12) Uani 1 1 d . . . . .
H53A H 0.7666 0.3010 1.1750 0.049 Uiso 1 1 calc R U . . .
C29A C 0.8258(4) 0.02525(18) 1.1430(2) 0.0517(15) Uani 1 1 d . . . . .
H29C H 0.8873 0.0087 1.1351 0.062 Uiso 0.4288 1 d . U P A 1
H29D H 0.7707 0.0093 1.1248 0.062 Uiso 0.4288 1 d . U P A 1
C30B C 0.8157(11) 0.0172(5) 1.1927(5) 0.081(5) Uiso 0.429(9) 1 d . . P A 1
H30D H 0.8027 -0.0187 1.1983 0.121 Uiso 0.429(9) 1 calc R U P A 1
H30E H 0.7594 0.0374 1.2025 0.121 Uiso 0.429(9) 1 calc R U P A 1
H30F H 0.8783 0.0274 1.2105 0.121 Uiso 0.429(9) 1 calc R U P A 1
H29E H 0.7754 0.0195 1.1645 0.097 Uiso 0.5712 1 d . U P A 2
H29F H 0.8898 0.0152 1.1586 0.097 Uiso 0.5712 1 d . U P A 2
C30A C 0.8050(7) -0.0100(3) 1.1025(3) 0.050(3) Uani 0.571(9) 1 d . . P A 2
H30G H 0.8058 -0.0450 1.1137 0.076 Uiso 0.571(9) 1 calc R U P A 2
H30H H 0.8570 -0.0057 1.0806 0.076 Uiso 0.571(9) 1 calc R U P A 2
H30I H 0.7386 -0.0023 1.0868 0.076 Uiso 0.571(9) 1 calc R U P A 2
C31A C 1.0214(4) 0.09339(19) 1.1338(3) 0.0625(17) Uani 1 1 d . . . . .
H31C H 1.0304 0.0691 1.1586 0.075 Uiso 0.4193 1 d . U P B 1
H31D H 1.0623 0.1225 1.1430 0.075 Uiso 0.4193 1 d . U P B 1
C32B C 1.0594(17) 0.0722(8) 1.0905(8) 0.150(10) Uiso 0.419(11) 1 d . . P B 1
H32D H 1.1165 0.0496 1.0987 0.224 Uiso 0.419(11) 1 calc R U P B 1
H32E H 1.0814 0.0999 1.0710 0.224 Uiso 0.419(11) 1 calc R U P B 1
H32F H 1.0052 0.0532 1.0732 0.224 Uiso 0.419(11) 1 calc R U P B 1
H31E H 1.0596 0.1134 1.1133 0.179 Uiso 0.5807 1 d . U P B 2
H31F H 1.0274 0.0587 1.1245 0.179 Uiso 0.5807 1 d . U P B 2
C32A C 1.0705(6) 0.0987(3) 1.1820(3) 0.050(3) Uani 0.581(11) 1 d . . P B 2
H32G H 1.1436 0.0942 1.1815 0.074 Uiso 0.581(11) 1 calc R U P B 2
H32H H 1.0436 0.0730 1.2022 0.074 Uiso 0.581(11) 1 calc R U P B 2
H32J H 1.0564 0.1324 1.1940 0.074 Uiso 0.581(11) 1 calc R U P B 2
C33 C 1.1047(5) 0.2684(3) 0.8863(4) 0.136(4) Uani 1 1 d . . . . .
H33C H 1.1439 0.2989 0.8928 0.163 Uiso 0.5789 1 d . U P C 1
H33D H 1.1278 0.2528 0.8594 0.163 Uiso 0.5789 1 d . U P C 1
C34B C 1.1288(9) 0.2230(4) 0.9381(4) 0.093(5) Uani 0.579(11) 1 d . . P C 1
H34D H 1.0955 0.2360 0.9648 0.140 Uiso 0.579(11) 1 calc R U P C 1
H34G H 1.2017 0.2204 0.9464 0.140 Uiso 0.579(11) 1 calc R U P C 1
H34E H 1.1017 0.1895 0.9296 0.140 Uiso 0.579(11) 1 calc R U P C 1
H33E H 1.1214 0.2327 0.8895 0.112 Uiso 0.4211 1 d . U P C 2
H33F H 1.1417 0.2868 0.9119 0.112 Uiso 0.4211 1 d . U P C 2
C34C C 1.1196(16) 0.2970(8) 0.8237(8) 0.140(9) Uiso 0.421(11) 1 d . . P C 2
H34F H 1.0980 0.3325 0.8231 0.210 Uiso 0.421(11) 1 calc R U P C 2
H34J H 1.0777 0.2778 0.8004 0.210 Uiso 0.421(11) 1 calc R U P C 2
H34H H 1.1905 0.2950 0.8168 0.210 Uiso 0.421(11) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N4 2.053(4) . ?
Mg1 N3 2.067(4) . ?
Mg1 N2 2.070(4) . ?
Mg1 N1 2.079(4) . ?
Mg1 N10 2.259(4) . ?
Mg1 N13 2.274(4) 4_565 ?
Mg2 N7 2.052(4) . ?
Mg2 N8 2.062(4) . ?
Mg2 N5 2.068(4) . ?
Mg2 N6 2.069(4) . ?
Mg2 N11 2.244(4) . ?
Mg2 N12 2.290(4) . ?
N1 C4 1.368(5) . ?
N1 C1 1.371(5) . ?
N2 C6 1.354(5) . ?
N2 C9 1.374(5) . ?
N3 C14 1.361(5) . ?
N3 C11 1.372(5) . ?
N4 C16 1.352(6) . ?
N4 C19 1.392(5) . ?
N5 C1A 1.382(5) . ?
N5 C4A 1.386(5) . ?
N6 C6A 1.361(5) . ?
N6 C9A 1.375(5) . ?
N7 C11A 1.365(5) . ?
N7 C14A 1.371(5) . ?
N8 C16A 1.346(5) . ?
N8 C19A 1.380(5) . ?
N9 C38 1.375(5) . ?
N9 C41 1.397(5) . ?
N9 H9A 0.8800 . ?
N10 C46 1.316(5) . ?
N10 C49 1.318(6) . ?
N11 C48 1.320(5) . ?
N11 C47 1.326(5) . ?
N12 C53 1.325(5) . ?
N12 C50 1.339(5) . ?
N13 C51 1.317(5) . ?
N13 C52 1.326(5) . ?
N13 Mg1 2.274(4) 4_566 ?
C1A C20A 1.428(6) . ?
C1A C2A 1.474(6) . ?
C1 C20 1.432(6) . ?
C1 C2 1.455(6) . ?
C2A C3A 1.346(6) . ?
C2A C21A 1.521(6) . ?
C2 C3 1.360(6) . ?
C2 C21 1.512(6) . ?
C3A C4A 1.446(6) . ?
C3A C23A 1.509(6) . ?
C3 C4 1.455(6) . ?
C3 C23 1.502(6) . ?
C4 C5 1.396(6) . ?
C4A C5A 1.405(6) . ?
C5 C6 1.413(6) . ?
C5 H5A 0.9500 . ?
C5A C6A 1.378(5) . ?
C5A H5AA 0.9500 . ?
C6 C7 1.454(6) . ?
C6A C7A 1.464(6) . ?
C7A C8A 1.348(6) . ?
C7A C25A 1.510(6) . ?
C7 C8 1.371(6) . ?
C7 C25 1.493(6) . ?
C8A C9A 1.459(6) . ?
C8A C27A 1.490(6) . ?
C8 C9 1.453(6) . ?
C8 C27 1.478(6) . ?
C9A C10A 1.389(6) . ?
C9 C10 1.377(6) . ?
C10A C11A 1.378(6) . ?
C10A H10A 0.9500 . ?
C10 C11 1.392(6) . ?
C10 H10B 0.9500 . ?
C11 C12 1.467(6) . ?
C11A C12A 1.459(6) . ?
C12 C13 1.346(6) . ?
C12 C29 1.499(6) . ?
C12A C13A 1.344(6) . ?
C12A C29A 1.485(6) . ?
C13A C14A 1.450(6) . ?
C13A C31A 1.514(7) . ?
C13 C14 1.436(6) . ?
C13 C31 1.514(6) . ?
C14 C15 1.379(6) . ?
C14A C15A 1.385(6) . ?
C15A C16A 1.407(6) . ?
C15A H15A 0.9500 . ?
C15 C16 1.421(6) . ?
C15 H15B 0.9500 . ?
C16A C17A 1.440(6) . ?
C16 C17 1.439(7) . ?
C17A C18A 1.356(6) . ?
C17A C33A 1.510(6) . ?
C17 C18 1.372(7) . ?
C17 C33 1.532(8) . ?
C18A C19A 1.489(6) . ?
C18A C35A 1.517(6) . ?
C18 C19 1.462(7) . ?
C18 C35 1.516(7) . ?
C19A C20A 1.401(6) . ?
C19 C20 1.420(6) . ?
C20 C37 1.509(6) . ?
C20A C37A 1.518(6) . ?
C21A C22A 1.538(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21 C22 1.508(7) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 C24 1.533(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23A C24A 1.534(7) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25A C26A 1.566(8) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25 C26 1.525(7) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C28A 1.539(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27 C28 1.546(7) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C30 1.536(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A C34A 1.508(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.561(7) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35 C36 1.685(9) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 C38 1.482(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37A C41 1.466(6) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38 C39 1.377(6) . ?
C39 C40 1.410(6) . ?
C39 C42 1.505(6) . ?
C40 C41 1.391(6) . ?
C40 C44 1.505(6) . ?
C42 C43 1.516(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.520(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.387(6) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.381(6) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.374(6) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.396(6) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C29A C30B 1.463(15) . ?
C29A C30A 1.502(9) . ?
C29A H29C 0.9697 . ?
C29A H29D 0.9635 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9666 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C31A C32B 1.49(2) . ?
C31A C32A 1.494(10) . ?
C31A H31C 0.9617 . ?
C31A H31D 0.9668 . ?
C31A H31E 0.9649 . ?
C31A H31F 0.9595 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C32A H32G 0.9800 . ?
C32A H32H 0.9800 . ?
C32A H32J 0.9800 . ?
C33 C34B 1.921(15) . ?
C33 C34C 1.98(2) . ?
C33 H33C 0.9706 . ?
C33 H33D 0.9510 . ?
C33 H33E 0.9698 . ?
C33 H33F 0.9827 . ?
C34B H34D 0.9800 . ?
C34B H34G 0.9800 . ?
C34B H34E 0.9800 . ?
C34C H34F 0.9800 . ?
C34C H34J 0.9800 . ?
C34C H34H 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
N4 Mg1 N3 91.70(16) . . ?
N4 Mg1 N2 177.62(17) . . ?
N3 Mg1 N2 88.64(15) . . ?
N4 Mg1 N1 87.89(15) . . ?
N3 Mg1 N1 178.16(17) . . ?
N2 Mg1 N1 91.71(15) . . ?
N4 Mg1 N10 88.79(16) . . ?
N3 Mg1 N10 90.53(15) . . ?
N2 Mg1 N10 88.85(15) . . ?
N1 Mg1 N10 87.67(15) . . ?
N4 Mg1 N13 91.62(15) . 4_565 ?
N3 Mg1 N13 89.90(15) . 4_565 ?
N2 Mg1 N13 90.74(15) . 4_565 ?
N1 Mg1 N13 91.90(15) . 4_565 ?
N10 Mg1 N13 179.40(16) . 4_565 ?
N7 Mg2 N8 91.77(15) . . ?
N7 Mg2 N5 178.26(16) . . ?
N8 Mg2 N5 88.10(14) . . ?
N7 Mg2 N6 88.53(14) . . ?
N8 Mg2 N6 179.49(17) . . ?
N5 Mg2 N6 91.59(15) . . ?
N7 Mg2 N11 90.22(14) . . ?
N8 Mg2 N11 88.25(14) . . ?
N5 Mg2 N11 88.04(15) . . ?
N6 Mg2 N11 91.34(14) . . ?
N7 Mg2 N12 89.45(14) . . ?
N8 Mg2 N12 91.09(14) . . ?
N5 Mg2 N12 92.29(14) . . ?
N6 Mg2 N12 89.32(14) . . ?
N11 Mg2 N12 179.25(16) . . ?
C4 N1 C1 107.2(4) . . ?
C4 N1 Mg1 123.1(3) . . ?
C1 N1 Mg1 129.6(3) . . ?
C6 N2 C9 106.5(4) . . ?
C6 N2 Mg1 126.1(3) . . ?
C9 N2 Mg1 127.3(3) . . ?
C14 N3 C11 106.6(4) . . ?
C14 N3 Mg1 125.9(3) . . ?
C11 N3 Mg1 127.4(3) . . ?
C16 N4 C19 106.5(4) . . ?
C16 N4 Mg1 124.0(3) . . ?
C19 N4 Mg1 129.1(3) . . ?
C1A N5 C4A 106.8(3) . . ?
C1A N5 Mg2 128.8(3) . . ?
C4A N5 Mg2 123.2(3) . . ?
C6A N6 C9A 107.2(4) . . ?
C6A N6 Mg2 124.9(3) . . ?
C9A N6 Mg2 127.0(3) . . ?
C11A N7 C14A 106.4(4) . . ?
C11A N7 Mg2 127.8(3) . . ?
C14A N7 Mg2 125.8(3) . . ?
C16A N8 C19A 107.7(4) . . ?
C16A N8 Mg2 123.9(3) . . ?
C19A N8 Mg2 127.8(3) . . ?
C38 N9 C41 109.6(4) . . ?
C38 N9 H9A 125.2 . . ?
C41 N9 H9A 125.2 . . ?
C46 N10 C49 116.8(4) . . ?
C46 N10 Mg1 120.0(3) . . ?
C49 N10 Mg1 122.3(3) . . ?
C48 N11 C47 116.1(4) . . ?
C48 N11 Mg2 122.2(3) . . ?
C47 N11 Mg2 120.5(3) . . ?
C53 N12 C50 116.3(4) . . ?
C53 N12 Mg2 120.7(3) . . ?
C50 N12 Mg2 122.8(3) . . ?
C51 N13 C52 115.7(4) . . ?
C51 N13 Mg1 122.4(3) . 4_566 ?
C52 N13 Mg1 121.8(3) . 4_566 ?
N5 C1A C20A 122.0(4) . . ?
N5 C1A C2A 109.2(4) . . ?
C20A C1A C2A 128.8(4) . . ?
N1 C1 C20 122.2(4) . . ?
N1 C1 C2 109.4(4) . . ?
C20 C1 C2 128.3(4) . . ?
C3A C2A C1A 106.3(4) . . ?
C3A C2A C21A 122.1(4) . . ?
C1A C2A C21A 131.5(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 C21 121.6(4) . . ?
C1 C2 C21 131.5(4) . . ?
C2A C3A C4A 108.6(4) . . ?
C2A C3A C23A 127.8(4) . . ?
C4A C3A C23A 123.4(4) . . ?
C2 C3 C4 106.8(4) . . ?
C2 C3 C23 129.3(4) . . ?
C4 C3 C23 123.8(4) . . ?
N1 C4 C5 126.6(4) . . ?
N1 C4 C3 109.6(4) . . ?
C5 C4 C3 123.7(4) . . ?
N5 C4A C5A 125.3(4) . . ?
N5 C4A C3A 109.0(4) . . ?
C5A C4A C3A 125.6(4) . . ?
C4 C5 C6 128.5(4) . . ?
C4 C5 H5A 115.8 . . ?
C6 C5 H5A 115.8 . . ?
C6A C5A C4A 127.9(4) . . ?
C6A C5A H5AA 116.1 . . ?
C4A C5A H5AA 116.1 . . ?
N2 C6 C5 123.7(4) . . ?
N2 C6 C7 110.8(4) . . ?
C5 C6 C7 125.3(4) . . ?
N6 C6A C5A 125.2(4) . . ?
N6 C6A C7A 108.8(4) . . ?
C5A C6A C7A 125.9(4) . . ?
C8A C7A C6A 108.0(4) . . ?
C8A C7A C25A 128.2(4) . . ?
C6A C7A C25A 123.7(4) . . ?
C8 C7 C6 106.2(4) . . ?
C8 C7 C25 128.7(4) . . ?
C6 C7 C25 125.0(4) . . ?
C7A C8A C9A 106.0(4) . . ?
C7A C8A C27A 128.9(4) . . ?
C9A C8A C27A 124.8(4) . . ?
C7 C8 C9 106.4(4) . . ?
C7 C8 C27 127.4(4) . . ?
C9 C8 C27 126.2(4) . . ?
N6 C9A C10A 123.5(4) . . ?
N6 C9A C8A 109.9(4) . . ?
C10A C9A C8A 126.6(4) . . ?
N2 C9 C10 124.0(4) . . ?
N2 C9 C8 110.1(4) . . ?
C10 C9 C8 125.9(4) . . ?
C11A C10A C9A 128.1(4) . . ?
C11A C10A H10A 115.9 . . ?
C9A C10A H10A 115.9 . . ?
C9 C10 C11 128.7(4) . . ?
C9 C10 H10B 115.7 . . ?
C11 C10 H10B 115.7 . . ?
N3 C11 C10 123.8(4) . . ?
N3 C11 C12 109.4(4) . . ?
C10 C11 C12 126.8(4) . . ?
N7 C11A C10A 124.4(4) . . ?
N7 C11A C12A 110.1(4) . . ?
C10A C11A C12A 125.6(4) . . ?
C13 C12 C11 106.0(4) . . ?
C13 C12 C29 129.0(4) . . ?
C11 C12 C29 125.0(4) . . ?
C13A C12A C11A 106.3(4) . . ?
C13A C12A C29A 128.7(4) . . ?
C11A C12A C29A 124.9(4) . . ?
C12A C13A C14A 107.5(4) . . ?
C12A C13A C31A 127.3(4) . . ?
C14A C13A C31A 125.2(4) . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 C31 126.9(4) . . ?
C14 C13 C31 125.2(4) . . ?
N3 C14 C15 123.2(4) . . ?
N3 C14 C13 110.1(4) . . ?
C15 C14 C13 126.7(4) . . ?
N7 C14A C15A 123.2(4) . . ?
N7 C14A C13A 109.6(4) . . ?
C15A C14A C13A 127.1(4) . . ?
C14A C15A C16A 129.2(4) . . ?
C14A C15A H15A 115.4 . . ?
C16A C15A H15A 115.4 . . ?
C14 C15 C16 129.3(4) . . ?
C14 C15 H15B 115.4 . . ?
C16 C15 H15B 115.4 . . ?
N8 C16A C15A 125.6(4) . . ?
N8 C16A C17A 111.0(4) . . ?
C15A C16A C17A 123.4(4) . . ?
N4 C16 C15 125.5(4) . . ?
N4 C16 C17 111.2(4) . . ?
C15 C16 C17 122.9(5) . . ?
C18A C17A C16A 107.0(4) . . ?
C18A C17A C33A 127.2(4) . . ?
C16A C17A C33A 125.8(4) . . ?
C18 C17 C16 106.7(5) . . ?
C18 C17 C33 129.0(5) . . ?
C16 C17 C33 124.2(5) . . ?
C17A C18A C19A 106.5(4) . . ?
C17A C18A C35A 123.1(4) . . ?
C19A C18A C35A 130.2(4) . . ?
C17 C18 C19 106.3(5) . . ?
C17 C18 C35 121.2(5) . . ?
C19 C18 C35 132.3(5) . . ?
N8 C19A C20A 124.3(4) . . ?
N8 C19A C18A 107.7(4) . . ?
C20A C19A C18A 127.9(4) . . ?
N4 C19 C20 122.4(4) . . ?
N4 C19 C18 108.9(4) . . ?
C20 C19 C18 128.6(4) . . ?
C19 C20 C1 127.6(4) . . ?
C19 C20 C37 115.4(4) . . ?
C1 C20 C37 116.7(4) . . ?
C19A C20A C1A 126.8(4) . . ?
C19A C20A C37A 118.4(4) . . ?
C1A C20A C37A 114.7(4) . . ?
C2A C21A C22A 112.2(4) . . ?
C2A C21A H21A 109.2 . . ?
C22A C21A H21A 109.2 . . ?
C2A C21A H21B 109.2 . . ?
C22A C21A H21B 109.2 . . ?
H21A C21A H21B 107.9 . . ?
C22 C21 C2 113.4(4) . . ?
C22 C21 H21C 108.9 . . ?
C2 C21 H21C 108.9 . . ?
C22 C21 H21D 108.9 . . ?
C2 C21 H21D 108.9 . . ?
H21C C21 H21D 107.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C3 C23 C24 112.3(4) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C3A C23A C24A 112.3(4) . . ?
C3A C23A H23C 109.1 . . ?
C24A C23A H23C 109.1 . . ?
C3A C23A H23D 109.1 . . ?
C24A C23A H23D 109.1 . . ?
H23C C23A H23D 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23 C24 H24D 109.5 . . ?
C23 C24 H24E 109.5 . . ?
H24D C24 H24E 109.5 . . ?
C23 C24 H24F 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C7A C25A C26A 109.8(5) . . ?
C7A C25A H25A 109.7 . . ?
C26A C25A H25A 109.7 . . ?
C7A C25A H25B 109.7 . . ?
C26A C25A H25B 109.7 . . ?
H25A C25A H25B 108.2 . . ?
C7 C25 C26 111.8(4) . . ?
C7 C25 H25C 109.3 . . ?
C26 C25 H25C 109.3 . . ?
C7 C25 H25D 109.3 . . ?
C26 C25 H25D 109.3 . . ?
H25C C25 H25D 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C8A C27A C28A 112.0(4) . . ?
C8A C27A H27A 109.2 . . ?
C28A C27A H27A 109.2 . . ?
C8A C27A H27B 109.2 . . ?
C28A C27A H27B 109.2 . . ?
H27A C27A H27B 107.9 . . ?
C8 C27 C28 112.2(4) . . ?
C8 C27 H27C 109.2 . . ?
C28 C27 H27C 109.2 . . ?
C8 C27 H27D 109.2 . . ?
C28 C27 H27D 109.2 . . ?
H27C C27 H27D 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C12 C29 C30 112.3(4) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.3(4) . . ?
C13 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C13 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33A C17A 112.4(5) . . ?
C34A C33A H33A 109.1 . . ?
C17A C33A H33A 109.1 . . ?
C34A C33A H33B 109.1 . . ?
C17A C33A H33B 109.1 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18A C35A C36A 111.9(4) . . ?
C18A C35A H35A 109.2 . . ?
C36A C35A H35A 109.2 . . ?
C18A C35A H35B 109.2 . . ?
C36A C35A H35B 109.2 . . ?
H35A C35A H35B 107.9 . . ?
C18 C35 C36 110.7(5) . . ?
C18 C35 H35C 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C18 C35 H35D 109.5 . . ?
C36 C35 H35D 109.5 . . ?
H35C C35 H35D 108.1 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
H36D C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C38 C37 C20 117.5(4) . . ?
C38 C37 H37A 107.9 . . ?
C20 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C20 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C41 C37A C20A 119.4(4) . . ?
C41 C37A H37C 107.5 . . ?
C20A C37A H37C 107.5 . . ?
C41 C37A H37D 107.5 . . ?
C20A C37A H37D 107.5 . . ?
H37C C37A H37D 107.0 . . ?
N9 C38 C39 107.7(4) . . ?
N9 C38 C37 123.9(4) . . ?
C39 C38 C37 128.4(4) . . ?
C38 C39 C40 108.2(4) . . ?
C38 C39 C42 124.6(4) . . ?
C40 C39 C42 127.2(4) . . ?
C41 C40 C39 107.9(4) . . ?
C41 C40 C44 124.9(4) . . ?
C39 C40 C44 127.2(4) . . ?
C40 C41 N9 106.6(4) . . ?
C40 C41 C37A 129.4(4) . . ?
N9 C41 C37A 124.0(4) . . ?
C39 C42 C43 114.0(4) . . ?
C39 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C39 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 C45 111.6(4) . . ?
C40 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C40 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 C47 121.3(5) . . ?
N10 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
N11 C47 C46 122.0(4) . . ?
N11 C47 H47A 119.0 . . ?
C46 C47 H47A 119.0 . . ?
N11 C48 C49 121.9(5) . . ?
N11 C48 H48A 119.1 . . ?
C49 C48 H48A 119.1 . . ?
N10 C49 C48 121.9(5) . . ?
N10 C49 H49A 119.1 . . ?
C48 C49 H49A 119.1 . . ?
N12 C50 C51 121.9(4) . . ?
N12 C50 H50A 119.0 . . ?
C51 C50 H50A 119.0 . . ?
N13 C51 C50 122.6(4) . . ?
N13 C51 H51A 118.7 . . ?
C50 C51 H51A 118.7 . . ?
N13 C52 C53 122.8(4) . . ?
N13 C52 H52A 118.6 . . ?
C53 C52 H52A 118.6 . . ?
N12 C53 C52 120.7(4) . . ?
N12 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C30B C29A C12A 111.8(7) . . ?
C12A C29A C30A 115.8(6) . . ?
C30B C29A H29C 108.0 . . ?
C12A C29A H29C 109.7 . . ?
C30B C29A H29D 110.1 . . ?
C12A C29A H29D 110.1 . . ?
H29C C29A H29D 106.9 . . ?
C12A C29A H29E 110.0 . . ?
C30A C29A H29E 108.0 . . ?
C12A C29A H29F 108.9 . . ?
C30A C29A H29F 106.9 . . ?
H29E C29A H29F 106.8 . . ?
C29A C30B H30D 109.5 . . ?
C29A C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29A C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29A C30A H30G 109.5 . . ?
C29A C30A H30H 109.5 . . ?
H30G C30A H30H 109.5 . . ?
C29A C30A H30I 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C32B C31A C13A 112.7(11) . . ?
C32A C31A C13A 115.7(6) . . ?
C32B C31A H31C 109.9 . . ?
C13A C31A H31C 109.7 . . ?
C32B C31A H31D 108.0 . . ?
C13A C31A H31D 109.3 . . ?
H31C C31A H31D 107.1 . . ?
C32A C31A H31E 107.8 . . ?
C13A C31A H31E 108.7 . . ?
C32A C31A H31F 108.0 . . ?
C13A C31A H31F 109.2 . . ?
H31E C31A H31F 107.1 . . ?
C31A C32B H32D 109.5 . . ?
C31A C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31A C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31A C32A H32G 109.5 . . ?
C31A C32A H32H 109.5 . . ?
H32G C32A H32H 109.5 . . ?
C31A C32A H32J 109.5 . . ?
H32G C32A H32J 109.5 . . ?
H32H C32A H32J 109.5 . . ?
C17 C33 C34B 108.3(7) . . ?
C17 C33 C34C 89.5(9) . . ?
C17 C33 H33C 110.9 . . ?
C34B C33 H33C 108.4 . . ?
C17 C33 H33D 112.3 . . ?
C34B C33 H33D 108.6 . . ?
H33C C33 H33D 108.2 . . ?
C17 C33 H33E 115.1 . . ?
C34C C33 H33E 114.8 . . ?
C17 C33 H33F 114.0 . . ?
C34C C33 H33F 114.4 . . ?
H33E C33 H33F 108.3 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34G 109.5 . . ?
H34D C34B H34G 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34G C34B H34E 109.5 . . ?
C33 C34C H34F 109.5 . . ?
C33 C34C H34J 109.5 . . ?
H34F C34C H34J 109.5 . . ?
C33 C34C H34H 109.5 . . ?
H34F C34C H34H 109.5 . . ?
H34J C34C H34H 109.5 . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3

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

data_12octb
_database_code_depnum_ccdc_archive 'CCDC 1406058'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C177 H219 Cl3 Mg4 N26'
_chemical_formula_weight         2914.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.848(5)
_cell_length_b                   16.029(5)
_cell_length_c                   19.255(5)
_cell_angle_alpha                96.237(5)
_cell_angle_beta                 97.714(5)
_cell_angle_gamma                105.938(5)
_cell_volume                     4025(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      26.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker SMART APEX'
_diffrn_detector_area_resol_mean \w
_diffrn_reflns_number            26560
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             14007
_reflns_number_gt                8837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1440P)²+6.8498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14007
_refine_ls_number_parameters     986
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.2761
_refine_ls_wR_factor_gt          0.2430
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.24398(13) 0.08151(11) 0.62234(9) 0.0338(4) Uani 1 1 d . . . . .
Mg2 Mg 0.32518(16) 0.23494(13) 0.95798(10) 0.0466(5) Uani 1 1 d . . . . .
N1 N 0.1973(3) 0.1918(2) 0.60842(17) 0.0143(7) Uani 1 1 d . . . . .
C1S C 0.0510(5) 0.1523(4) 0.7791(3) 0.0514(16) Uani 1 1 d . . . . .
H1C H 0.0806 0.2135 0.7730 0.042(15) Uiso 1 1 calc R . . . .
H1B H 0.0450 0.1136 0.7347 0.056(17) Uiso 1 1 calc R . . . .
H1A H 0.0950 0.1373 0.8169 0.055(17) Uiso 1 1 calc R . . . .
C2S C -0.0477(6) 0.1415(4) 0.7977(3) 0.0485(15) Uani 1 1 d . . . . .
N1S N -0.1265(5) 0.1314(4) 0.8112(3) 0.0766(19) Uani 1 1 d . . . . .
N2 N 0.0944(3) -0.0013(2) 0.59398(17) 0.0160(7) Uani 1 1 d . . . . .
N3 N 0.2869(3) -0.0332(2) 0.60511(18) 0.0169(8) Uani 1 1 d . . . . .
N4 N 0.3898(3) 0.1600(2) 0.62117(17) 0.0145(7) Uani 1 1 d . . . . .
N5 N 0.2660(3) 0.3318(2) 0.92009(19) 0.0263(9) Uani 1 1 d . . . . .
N6 N 0.1933(3) 0.1847(2) 1.00029(19) 0.0302(10) Uani 1 1 d . . . . .
N7 N 0.3911(4) 0.1629(2) 1.02190(19) 0.0319(10) Uani 1 1 d . . . . .
N8 N 0.4651(3) 0.3140(2) 0.94612(19) 0.0286(9) Uani 1 1 d . . . . .
N9 N 0.4342(3) 0.4460(2) 0.74085(17) 0.0188(8) Uani 1 1 d . . . . .
H9A H 0.4118 0.3924 0.7507 0.023 Uiso 1 1 calc R U . . .
N10 N 0.2557(3) 0.0782(3) 0.7387(2) 0.0368(10) Uani 1 1 d . . . . .
N11 N 0.2909(3) 0.1339(3) 0.8630(2) 0.0333(10) Uani 1 1 d . . . . .
N12 N 0.3641(5) 0.2156(3) 0.7830(3) 0.0718(19) Uani 1 1 d . . . . .
H12A H 0.3914 0.2596 0.8179 0.086 Uiso 1 1 calc R U . . .
H12B H 0.3754 0.2218 0.7397 0.086 Uiso 1 1 calc R U . . .
C1 C 0.2543(3) 0.2780(2) 0.6111(2) 0.0141(9) Uani 1 1 d . . . . .
C2 C 0.1847(3) 0.3329(3) 0.6063(2) 0.0155(9) Uani 1 1 d . . . . .
C3 C 0.0890(3) 0.2781(3) 0.5997(2) 0.0175(9) Uani 1 1 d . . . . .
C4 C 0.0969(3) 0.1896(3) 0.6003(2) 0.0154(9) Uani 1 1 d . . . . .
C5 C 0.0126(3) 0.1152(3) 0.5911(2) 0.0156(9) Uani 1 1 d . . . . .
H5A H -0.0520 0.1259 0.5862 0.019 Uiso 1 1 calc R U . . .
C6 C 0.0102(3) 0.0278(3) 0.5882(2) 0.0152(9) Uani 1 1 d . . . . .
C7 C -0.0821(3) -0.0461(3) 0.5785(2) 0.0182(9) Uani 1 1 d . . . . .
C8 C -0.0506(3) -0.1198(3) 0.5785(2) 0.0176(9) Uani 1 1 d . . . . .
C9 C 0.0598(3) -0.0906(3) 0.5873(2) 0.0178(9) Uani 1 1 d . . . . .
C10 C 0.1226(3) -0.1450(3) 0.5881(2) 0.0199(9) Uani 1 1 d . . . . .
H10A H 0.0899 -0.2064 0.5822 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2294(3) -0.1185(3) 0.5967(2) 0.0181(9) Uani 1 1 d . . . . .
C12 C 0.2943(3) -0.1760(3) 0.6010(2) 0.0184(9) Uani 1 1 d . . . . .
C13 C 0.3913(3) -0.1232(3) 0.6133(2) 0.0168(9) Uani 1 1 d . . . . .
C14 C 0.3862(3) -0.0340(3) 0.6155(2) 0.0160(9) Uani 1 1 d . . . . .
C15 C 0.4697(3) 0.0405(3) 0.6272(2) 0.0164(9) Uani 1 1 d . . . . .
H15A H 0.5343 0.0299 0.6342 0.020 Uiso 1 1 calc R U . . .
C16 C 0.4727(3) 0.1294(3) 0.6302(2) 0.0141(9) Uani 1 1 d . . . . .
C17 C 0.5651(3) 0.2003(3) 0.6428(2) 0.0160(9) Uani 1 1 d . . . . .
C18 C 0.5385(3) 0.2764(3) 0.6401(2) 0.0153(9) Uani 1 1 d . . . . .
C19 C 0.4264(3) 0.2505(3) 0.62519(19) 0.0130(8) Uani 1 1 d . . . . .
C20 C 0.3621(3) 0.3052(2) 0.61701(19) 0.0126(8) Uani 1 1 d . . . . .
C21 C 0.2035(3) 0.4303(3) 0.6065(2) 0.0198(9) Uani 1 1 d . . . . .
H21A H 0.2726 0.4616 0.6332 0.024 Uiso 1 1 calc R U . . .
H21B H 0.1539 0.4498 0.6318 0.024 Uiso 1 1 calc R U . . .
C22 C 0.1946(4) 0.4562(3) 0.5328(2) 0.0292(11) Uani 1 1 d . . . . .
H22A H 0.2100 0.5201 0.5368 0.044 Uiso 1 1 calc R U . . .
H22B H 0.1251 0.4284 0.5070 0.044 Uiso 1 1 calc R U . . .
H22C H 0.2429 0.4367 0.5072 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0095(3) 0.3013(3) 0.5930(2) 0.0210(10) Uani 1 1 d . . . . .
H23A H -0.0628 0.2542 0.5602 0.025 Uiso 1 1 calc R U . . .
H23B H -0.0006 0.3562 0.5722 0.025 Uiso 1 1 calc R U . . .
C24 C -0.0451(4) 0.3138(3) 0.6642(3) 0.0333(12) Uani 1 1 d . . . . .
H24A H -0.1084 0.3303 0.6572 0.050 Uiso 1 1 calc R U . . .
H24B H 0.0075 0.3602 0.6970 0.050 Uiso 1 1 calc R U . . .
H24C H -0.0572 0.2588 0.6840 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1887(3) -0.0398(3) 0.5698(2) 0.0208(9) Uani 1 1 d . . . . .
H25A H -0.2353 -0.0949 0.5415 0.025 Uiso 1 1 calc R U . . .
H25B H -0.1927 0.0088 0.5430 0.025 Uiso 1 1 calc R U . . .
C26 C -0.2244(4) -0.0239(3) 0.6407(2) 0.0293(11) Uani 1 1 d . . . . .
H26A H -0.2949 -0.0215 0.6319 0.044 Uiso 1 1 calc R U . . .
H26B H -0.1803 0.0318 0.6681 0.044 Uiso 1 1 calc R U . . .
H26C H -0.2209 -0.0720 0.6675 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1147(3) -0.2128(3) 0.5738(2) 0.0215(10) Uani 1 1 d . . . . .
H27A H -0.0859 -0.2517 0.5448 0.026 Uiso 1 1 calc R U . . .
H27B H -0.1843 -0.2189 0.5491 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1215(4) -0.2427(3) 0.6450(3) 0.0393(13) Uani 1 1 d . . . . .
H28A H -0.1594 -0.3052 0.6382 0.059 Uiso 1 1 calc R U . . .
H28B H -0.1568 -0.2087 0.6721 0.059 Uiso 1 1 calc R U . . .
H28C H -0.0527 -0.2336 0.6710 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2579(3) -0.2748(3) 0.5955(2) 0.0231(10) Uani 1 1 d . . . . .
H29A H 0.3079 -0.2999 0.5756 0.028 Uiso 1 1 calc R U . . .
H29B H 0.1922 -0.2975 0.5623 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2438(5) -0.3052(3) 0.6664(3) 0.0448(14) Uani 1 1 d . . . . .
H30A H 0.2175 -0.3694 0.6595 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1953 -0.2797 0.6869 0.067 Uiso 1 1 calc R U . . .
H30C H 0.3095 -0.2862 0.6986 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4878(3) -0.1501(3) 0.6215(2) 0.0182(9) Uani 1 1 d . . . . .
H31A H 0.4759 -0.2042 0.6436 0.022 Uiso 1 1 calc R U . . .
H31B H 0.5420 -0.1034 0.6541 0.022 Uiso 1 1 calc R U . . .
C32 C 0.5246(4) -0.1667(3) 0.5517(2) 0.0277(11) Uani 1 1 d . . . . .
H32A H 0.5850 -0.1871 0.5601 0.042 Uiso 1 1 calc R U . . .
H32B H 0.5419 -0.1121 0.5314 0.042 Uiso 1 1 calc R U . . .
H32C H 0.4705 -0.2115 0.5185 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6698(3) 0.1898(3) 0.6536(2) 0.0183(9) Uani 1 1 d . . . . .
H33A H 0.6720 0.1462 0.6861 0.022 Uiso 1 1 calc R U . . .
H33B H 0.7188 0.2465 0.6771 0.022 Uiso 1 1 calc R U . . .
C34 C 0.7044(3) 0.1605(3) 0.5852(2) 0.0248(10) Uani 1 1 d . . . . .
H34A H 0.7720 0.1524 0.5967 0.037 Uiso 1 1 calc R U . . .
H34B H 0.7075 0.2053 0.5542 0.037 Uiso 1 1 calc R U . . .
H34C H 0.6557 0.1049 0.5611 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6165(3) 0.3651(3) 0.6532(2) 0.0201(9) Uani 1 1 d . . . . .
H35A H 0.6715 0.3661 0.6922 0.024 Uiso 1 1 calc R U . . .
H35B H 0.5840 0.4100 0.6689 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6638(4) 0.3895(3) 0.5876(3) 0.0290(11) Uani 1 1 d . . . . .
H36A H 0.7142 0.4476 0.5995 0.043 Uiso 1 1 calc R U . . .
H36B H 0.6102 0.3904 0.5492 0.043 Uiso 1 1 calc R U . . .
H36C H 0.6973 0.3459 0.5722 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4122(3) 0.3995(3) 0.6085(2) 0.0162(9) Uani 1 1 d . . . . .
H37A H 0.4740 0.4012 0.5875 0.019 Uiso 1 1 calc R U . . .
H37B H 0.3649 0.4173 0.5740 0.019 Uiso 1 1 calc R U . . .
C38 C 0.4425(3) 0.4667(3) 0.6739(2) 0.0160(9) Uani 1 1 d . . . . .
C39 C 0.4802(3) 0.5568(3) 0.6806(2) 0.0189(9) Uani 1 1 d . . . . .
C40 C 0.4967(4) 0.6069(3) 0.6195(2) 0.0254(10) Uani 1 1 d . . . . .
H40A H 0.4980 0.6682 0.6348 0.030 Uiso 1 1 calc R U . . .
H40B H 0.4379 0.5809 0.5806 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5937(4) 0.6081(4) 0.5907(3) 0.0411(13) Uani 1 1 d . . . . .
H41A H 0.6032 0.6484 0.5557 0.062 Uiso 1 1 calc R U . . .
H41B H 0.5886 0.5489 0.5681 0.062 Uiso 1 1 calc R U . . .
H41C H 0.6520 0.6278 0.6297 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4950(3) 0.5914(3) 0.7539(2) 0.0210(10) Uani 1 1 d . . . . .
C43 C 0.5351(4) 0.6865(3) 0.7868(2) 0.0285(11) Uani 1 1 d . . . . .
H43A H 0.5160 0.6929 0.8344 0.034 Uiso 1 1 calc R U . . .
H43B H 0.5019 0.7213 0.7575 0.034 Uiso 1 1 calc R U . . .
C44 C 0.6495(5) 0.7238(4) 0.7940(3) 0.0515(16) Uani 1 1 d . . . . .
H44A H 0.6698 0.7867 0.8124 0.077 Uiso 1 1 calc R U . . .
H44B H 0.6696 0.7152 0.7475 0.077 Uiso 1 1 calc R U . . .
H44C H 0.6832 0.6937 0.8268 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4661(3) 0.5215(3) 0.7903(2) 0.0218(10) Uani 1 1 d . . . . .
C46 C 0.4619(4) 0.5207(3) 0.8669(2) 0.0253(10) Uani 1 1 d . . . . .
H46A H 0.4206 0.5591 0.8812 0.030 Uiso 1 1 calc R U . . .
H46B H 0.5320 0.5473 0.8938 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3131(4) 0.4028(3) 0.8892(2) 0.0266(11) Uani 1 1 d . . . . .
C52 C 0.2343(4) 0.4404(3) 0.8591(2) 0.0291(11) Uani 1 1 d . . . . .
C53 C 0.1438(4) 0.3927(3) 0.8749(2) 0.0283(11) Uani 1 1 d . . . . .
C54 C 0.1660(4) 0.3265(3) 0.9144(2) 0.0276(11) Uani 1 1 d . . . . .
C55 C 0.0925(4) 0.2692(3) 0.9443(2) 0.0310(11) Uani 1 1 d . . . . .
H55A H 0.0255 0.2745 0.9351 0.037 Uiso 1 1 calc R U . . .
C56 C 0.1048(4) 0.2059(3) 0.9856(2) 0.0304(12) Uani 1 1 d . . . . .
C57 C 0.0259(4) 0.1545(3) 1.0201(2) 0.0328(12) Uani 1 1 d . . . . .
C58 C 0.0705(4) 0.1016(3) 1.0559(2) 0.0368(13) Uani 1 1 d . . . . .
C59 C 0.1742(4) 0.1199(3) 1.0421(2) 0.0309(12) Uani 1 1 d . . . . .
C60 C 0.2442(5) 0.0771(3) 1.0661(2) 0.0364(13) Uani 1 1 d . . . . .
H60A H 0.2204 0.0301 1.0915 0.044 Uiso 1 1 calc R U . . .
C61 C 0.3447(4) 0.0961(3) 1.0567(2) 0.0325(12) Uani 1 1 d . . . . .
C62 C 0.4184(5) 0.0535(3) 1.0835(2) 0.0390(14) Uani 1 1 d . . . . .
C63 C 0.5094(5) 0.0952(3) 1.0658(3) 0.0387(13) Uani 1 1 d . . . . .
C64 C 0.4897(4) 0.1640(3) 1.0259(2) 0.0336(12) Uani 1 1 d . . . . .
C65 C 0.5619(4) 0.2199(3) 0.9965(3) 0.0364(12) Uani 1 1 d . . . . .
H65A H 0.6272 0.2106 1.0013 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5509(4) 0.2889(3) 0.9602(2) 0.0331(12) Uani 1 1 d . . . . .
C67 C 0.6334(4) 0.3452(3) 0.9328(3) 0.0369(12) Uani 1 1 d . . . . .
C68 C 0.5969(4) 0.4068(3) 0.9036(2) 0.0300(11) Uani 1 1 d . . . . .
C69 C 0.4904(4) 0.3875(3) 0.9126(2) 0.0260(10) Uani 1 1 d . . . . .
C70 C 0.4188(4) 0.4319(3) 0.8895(2) 0.0254(11) Uani 1 1 d . . . . .
C71 C 0.2404(4) 0.5138(3) 0.8148(3) 0.0346(12) Uani 1 1 d . . . . .
H71A H 0.1799 0.4965 0.7767 0.042 Uiso 1 1 calc R U . . .
H71B H 0.3016 0.5217 0.7920 0.042 Uiso 1 1 calc R U . . .
C72 C 0.2454(5) 0.6014(3) 0.8581(3) 0.0552(18) Uani 1 1 d . . . . .
H72A H 0.2489 0.6460 0.8268 0.083 Uiso 1 1 calc R U . . .
H72B H 0.3062 0.6198 0.8951 0.083 Uiso 1 1 calc R U . . .
H72C H 0.1844 0.5944 0.8801 0.083 Uiso 1 1 calc R U . . .
C73 C 0.0404(4) 0.4058(3) 0.8573(2) 0.0340(12) Uani 1 1 d . . . . .
H73A H -0.0116 0.3478 0.8433 0.041 Uiso 1 1 calc R U . . .
H73B H 0.0391 0.4383 0.8165 0.041 Uiso 1 1 calc R U . . .
C74 C 0.0135(4) 0.4566(4) 0.9202(3) 0.0428(14) Uani 1 1 d . . . . .
H74A H -0.0515 0.4683 0.9056 0.064 Uiso 1 1 calc R U . . .
H74B H 0.0672 0.5123 0.9363 0.064 Uiso 1 1 calc R U . . .
H74C H 0.0074 0.4216 0.9590 0.064 Uiso 1 1 calc R U . . .
C75 C -0.0802(4) 0.1610(4) 1.0174(3) 0.0443(14) Uani 1 1 d . . . . .
H75A H -0.1245 0.1054 1.0276 0.053 Uiso 1 1 calc R U . . .
H75B H -0.1066 0.1689 0.9690 0.053 Uiso 1 1 calc R U . . .
C76 C -0.0858(5) 0.2364(4) 1.0699(3) 0.0580(17) Uani 1 1 d . . . . .
H76A H -0.1570 0.2364 1.0674 0.087 Uiso 1 1 calc R U . . .
H76B H -0.0454 0.2920 1.0583 0.087 Uiso 1 1 calc R U . . .
H76C H -0.0587 0.2295 1.1179 0.087 Uiso 1 1 calc R U . . .
C77 C 0.0281(5) 0.0402(3) 1.1056(3) 0.0444(15) Uani 1 1 d . . . . .
H77A H 0.0503 -0.0133 1.0984 0.053 Uiso 1 1 calc R U . . .
H77B H -0.0474 0.0224 1.0951 0.053 Uiso 1 1 calc R U . . .
C78 C 0.0650(5) 0.0853(4) 1.1836(3) 0.0523(17) Uani 1 1 d . . . . .
H78A H 0.0402 0.0434 1.2153 0.078 Uiso 1 1 calc R U . . .
H78B H 0.0387 0.1357 1.1916 0.078 Uiso 1 1 calc R U . . .
H78C H 0.1397 0.1054 1.1934 0.078 Uiso 1 1 calc R U . . .
C79 C 0.3939(5) -0.0238(3) 1.1234(3) 0.0456(15) Uani 1 1 d . . . . .
H79A H 0.4427 -0.0579 1.1172 0.055 Uiso 1 1 calc R U . . .
H79B H 0.3246 -0.0626 1.1030 0.055 Uiso 1 1 calc R U . . .
C80 C 0.3991(6) 0.0044(4) 1.2027(3) 0.064(2) Uani 1 1 d . . . . .
H80A H 0.3772 -0.0478 1.2255 0.096 Uiso 1 1 calc R U . . .
H80B H 0.3542 0.0413 1.2091 0.096 Uiso 1 1 calc R U . . .
H80C H 0.4693 0.0376 1.2242 0.096 Uiso 1 1 calc R U . . .
C81 C 0.6094(5) 0.0837(4) 1.0882(3) 0.0540(17) Uani 1 1 d . . . . .
H81A H 0.6506 0.0946 1.0500 0.065 Uiso 1 1 calc R U . . .
H81B H 0.6011 0.0226 1.0968 0.065 Uiso 1 1 calc R U . . .
C82 C 0.6650(6) 0.1473(5) 1.1561(4) 0.081(2) Uani 1 1 d . . . . .
H82A H 0.7329 0.1405 1.1693 0.121 Uiso 1 1 calc R U . . .
H82B H 0.6260 0.1344 1.1945 0.121 Uiso 1 1 calc R U . . .
H82C H 0.6715 0.2077 1.1479 0.121 Uiso 1 1 calc R U . . .
C83 C 0.7365(5) 0.3333(4) 0.9324(4) 0.0574(18) Uani 1 1 d . . . . .
H83A H 0.7560 0.3082 0.9750 0.069 Uiso 1 1 calc R U . . .
H83B H 0.7869 0.3913 0.9345 0.069 Uiso 1 1 calc R U . . .
C84 C 0.7392(6) 0.2723(4) 0.8655(4) 0.071(2) Uani 1 1 d . . . . .
H84A H 0.8055 0.2609 0.8695 0.107 Uiso 1 1 calc R U . . .
H84B H 0.7285 0.3004 0.8236 0.107 Uiso 1 1 calc R U . . .
H84C H 0.6851 0.2167 0.8609 0.107 Uiso 1 1 calc R U . . .
C85 C 0.6639(4) 0.4754(3) 0.8682(3) 0.0331(12) Uani 1 1 d . . . . .
H85A H 0.6203 0.4956 0.8328 0.040 Uiso 1 1 calc R U . . .
H85B H 0.7081 0.4484 0.8427 0.040 Uiso 1 1 calc R U . . .
C86 C 0.7304(5) 0.5540(4) 0.9216(3) 0.0504(15) Uani 1 1 d . . . . .
H86A H 0.7746 0.5954 0.8971 0.076 Uiso 1 1 calc R U . . .
H86B H 0.7724 0.5340 0.9575 0.076 Uiso 1 1 calc R U . . .
H86C H 0.6869 0.5832 0.9447 0.076 Uiso 1 1 calc R U . . .
C87 C 0.3049(5) 0.1387(4) 0.7958(3) 0.0431(14) Uani 1 1 d . . . . .
C88 C 0.2030(5) 0.0024(4) 0.7528(3) 0.0448(14) Uani 1 1 d . . . . .
H88A H 0.1712 -0.0436 0.7143 0.054 Uiso 1 1 calc R U . . .
C89 C 0.1912(5) -0.0141(4) 0.8207(3) 0.0481(15) Uani 1 1 d . . . . .
H89A H 0.1539 -0.0698 0.8301 0.058 Uiso 1 1 calc R U . . .
C90 C 0.2370(5) 0.0557(4) 0.8735(3) 0.0507(15) Uani 1 1 d . . . . .
H90A H 0.2296 0.0474 0.9208 0.061 Uiso 1 1 calc R U . . .
C3S C -0.0804(10) 0.5463(7) 0.7252(6) 0.051(3) Uani 0.5 1 d . U P . .
H3SA H -0.0821 0.4883 0.7403 0.061 Uiso 0.5 1 calc R U P . .
Cl1 Cl -0.1915(3) 0.5614(2) 0.73568(17) 0.0693(10) Uani 0.5 1 d . . P . .
Cl2 Cl -0.0534(3) 0.5386(2) 0.63615(15) 0.0568(8) Uani 0.5 1 d . . P . .
Cl3 Cl 0.0254(3) 0.6210(3) 0.7772(2) 0.0822(12) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N4 2.070(4) . ?
Mg1 N1 2.073(3) . ?
Mg1 N3 2.090(4) . ?
Mg1 N2 2.093(4) . ?
Mg1 N10 2.233(4) . ?
Mg2 N8 2.060(5) . ?
Mg2 N7 2.066(4) . ?
Mg2 N6 2.093(5) . ?
Mg2 N5 2.097(4) . ?
Mg2 N11 2.212(4) . ?
N1 C4 1.369(5) . ?
N1 C1 1.383(5) . ?
C1S C2S 1.428(9) . ?
C1S H1C 0.9800 . ?
C1S H1B 0.9800 . ?
C1S H1A 0.9800 . ?
C2S N1S 1.130(8) . ?
N2 C9 1.365(5) . ?
N2 C6 1.366(5) . ?
N3 C11 1.359(5) . ?
N3 C14 1.366(5) . ?
N4 C16 1.365(5) . ?
N4 C19 1.388(5) . ?
N5 C54 1.353(6) . ?
N5 C51 1.385(6) . ?
N6 C56 1.361(7) . ?
N6 C59 1.372(6) . ?
N7 C64 1.353(7) . ?
N7 C61 1.379(6) . ?
N8 C66 1.359(6) . ?
N8 C69 1.389(6) . ?
N9 C38 1.377(5) . ?
N9 C45 1.382(5) . ?
N9 H9A 0.8800 . ?
N10 C88 1.311(7) . ?
N10 C87 1.349(7) . ?
N11 C90 1.324(7) . ?
N11 C87 1.340(6) . ?
N12 C87 1.348(7) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C1 C20 1.420(6) . ?
C1 C2 1.473(5) . ?
C2 C3 1.355(6) . ?
C2 C21 1.511(5) . ?
C3 C4 1.453(5) . ?
C3 C23 1.502(6) . ?
C4 C5 1.397(6) . ?
C5 C6 1.386(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.459(6) . ?
C7 C8 1.367(6) . ?
C7 C25 1.495(6) . ?
C8 C9 1.451(6) . ?
C8 C27 1.497(6) . ?
C9 C10 1.390(6) . ?
C10 C11 1.403(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.456(6) . ?
C12 C13 1.350(6) . ?
C12 C29 1.511(6) . ?
C13 C14 1.448(5) . ?
C13 C31 1.506(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.409(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.430(6) . ?
C17 C18 1.372(6) . ?
C17 C33 1.495(6) . ?
C18 C19 1.472(6) . ?
C18 C35 1.502(6) . ?
C19 C20 1.418(5) . ?
C20 C37 1.517(5) . ?
C21 C22 1.519(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.508(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.539(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.496(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.380(6) . ?
C39 C42 1.426(6) . ?
C39 C40 1.503(6) . ?
C40 C41 1.517(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.380(6) . ?
C42 C43 1.504(6) . ?
C43 C44 1.514(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.486(6) . ?
C46 C70 1.519(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C70 1.408(7) . ?
C51 C52 1.469(7) . ?
C52 C53 1.370(7) . ?
C52 C71 1.516(6) . ?
C53 C54 1.446(6) . ?
C53 C73 1.503(7) . ?
C54 C55 1.403(7) . ?
C55 C56 1.388(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.460(7) . ?
C57 C58 1.371(7) . ?
C57 C75 1.496(8) . ?
C58 C59 1.452(8) . ?
C58 C77 1.506(6) . ?
C59 C60 1.392(7) . ?
C60 C61 1.382(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.447(7) . ?
C62 C63 1.362(8) . ?
C62 C79 1.512(7) . ?
C63 C81 1.461(8) . ?
C63 C64 1.473(6) . ?
C64 C65 1.376(7) . ?
C65 C66 1.403(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.449(7) . ?
C67 C68 1.364(7) . ?
C67 C83 1.492(8) . ?
C68 C69 1.460(7) . ?
C68 C85 1.519(7) . ?
C69 C70 1.423(7) . ?
C71 C72 1.533(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.530(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.514(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.547(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.529(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.533(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.542(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.524(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 C89 1.385(7) . ?
C88 H88A 0.9500 . ?
C89 C90 1.370(8) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C3S Cl1 1.655(13) . ?
C3S Cl3 1.721(12) . ?
C3S Cl2 1.802(13) . ?
C3S H3SA 1.0000 . ?

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
N4 Mg1 N1 86.26(14) . . ?
N4 Mg1 N3 92.11(15) . . ?
N1 Mg1 N3 163.72(16) . . ?
N4 Mg1 N2 164.58(15) . . ?
N1 Mg1 N2 91.94(15) . . ?
N3 Mg1 N2 85.33(14) . . ?
N4 Mg1 N10 99.10(16) . . ?
N1 Mg1 N10 104.00(15) . . ?
N3 Mg1 N10 92.27(15) . . ?
N2 Mg1 N10 96.19(16) . . ?
N8 Mg2 N7 92.27(18) . . ?
N8 Mg2 N6 161.13(18) . . ?
N7 Mg2 N6 86.03(18) . . ?
N8 Mg2 N5 85.90(17) . . ?
N7 Mg2 N5 163.88(18) . . ?
N6 Mg2 N5 90.55(17) . . ?
N8 Mg2 N11 100.79(17) . . ?
N7 Mg2 N11 93.38(17) . . ?
N6 Mg2 N11 98.07(17) . . ?
N5 Mg2 N11 102.70(17) . . ?
C4 N1 C1 107.4(3) . . ?
C4 N1 Mg1 122.3(3) . . ?
C1 N1 Mg1 130.1(3) . . ?
C2S C1S H1C 109.5 . . ?
C2S C1S H1B 109.5 . . ?
H1C C1S H1B 109.5 . . ?
C2S C1S H1A 109.5 . . ?
H1C C1S H1A 109.5 . . ?
H1B C1S H1A 109.5 . . ?
N1S C2S C1S 178.5(7) . . ?
C9 N2 C6 106.6(3) . . ?
C9 N2 Mg1 129.0(3) . . ?
C6 N2 Mg1 123.8(3) . . ?
C11 N3 C14 106.2(3) . . ?
C11 N3 Mg1 129.6(3) . . ?
C14 N3 Mg1 123.0(3) . . ?
C16 N4 C19 107.0(3) . . ?
C16 N4 Mg1 122.1(3) . . ?
C19 N4 Mg1 129.8(3) . . ?
C54 N5 C51 108.0(4) . . ?
C54 N5 Mg2 122.3(3) . . ?
C51 N5 Mg2 129.2(3) . . ?
C56 N6 C59 106.2(4) . . ?
C56 N6 Mg2 125.2(3) . . ?
C59 N6 Mg2 128.4(4) . . ?
C64 N7 C61 107.1(4) . . ?
C64 N7 Mg2 123.0(3) . . ?
C61 N7 Mg2 128.9(4) . . ?
C66 N8 C69 106.9(4) . . ?
C66 N8 Mg2 121.2(3) . . ?
C69 N8 Mg2 130.8(3) . . ?
C38 N9 C45 110.1(3) . . ?
C38 N9 H9A 124.9 . . ?
C45 N9 H9A 124.9 . . ?
C88 N10 C87 115.4(5) . . ?
C88 N10 Mg1 112.2(4) . . ?
C87 N10 Mg1 132.4(4) . . ?
C90 N11 C87 114.4(5) . . ?
C90 N11 Mg2 112.8(3) . . ?
C87 N11 Mg2 132.4(4) . . ?
C87 N12 H12A 120.0 . . ?
C87 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
N1 C1 C20 123.5(3) . . ?
N1 C1 C2 108.6(3) . . ?
C20 C1 C2 127.9(4) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 C21 121.2(4) . . ?
C1 C2 C21 132.1(4) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C23 127.9(4) . . ?
C4 C3 C23 124.5(4) . . ?
N1 C4 C5 126.9(4) . . ?
N1 C4 C3 109.5(3) . . ?
C5 C4 C3 123.6(4) . . ?
C6 C5 C4 128.9(4) . . ?
C6 C5 H5A 115.6 . . ?
C4 C5 H5A 115.6 . . ?
N2 C6 C5 124.7(4) . . ?
N2 C6 C7 110.2(3) . . ?
C5 C6 C7 125.1(4) . . ?
C8 C7 C6 106.2(4) . . ?
C8 C7 C25 128.3(4) . . ?
C6 C7 C25 125.5(4) . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 C27 127.9(4) . . ?
C9 C8 C27 125.4(4) . . ?
N2 C9 C10 124.1(4) . . ?
N2 C9 C8 110.4(3) . . ?
C10 C9 C8 125.5(4) . . ?
C9 C10 C11 126.6(4) . . ?
C9 C10 H10A 116.7 . . ?
C11 C10 H10A 116.7 . . ?
N3 C11 C10 123.7(4) . . ?
N3 C11 C12 110.4(4) . . ?
C10 C11 C12 125.9(4) . . ?
C13 C12 C11 106.3(4) . . ?
C13 C12 C29 128.0(4) . . ?
C11 C12 C29 125.7(4) . . ?
C12 C13 C14 106.9(4) . . ?
C12 C13 C31 127.6(4) . . ?
C14 C13 C31 125.5(4) . . ?
N3 C14 C15 124.6(4) . . ?
N3 C14 C13 110.2(4) . . ?
C15 C14 C13 125.2(4) . . ?
C14 C15 C16 129.4(4) . . ?
C14 C15 H15A 115.3 . . ?
C16 C15 H15A 115.3 . . ?
N4 C16 C15 125.6(4) . . ?
N4 C16 C17 110.8(3) . . ?
C15 C16 C17 123.7(4) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 C33 127.9(4) . . ?
C16 C17 C33 124.7(3) . . ?
C17 C18 C19 106.3(4) . . ?
C17 C18 C35 122.3(4) . . ?
C19 C18 C35 131.3(4) . . ?
N4 C19 C20 123.3(4) . . ?
N4 C19 C18 108.6(3) . . ?
C20 C19 C18 128.2(4) . . ?
C19 C20 C1 125.7(4) . . ?
C19 C20 C37 116.9(4) . . ?
C1 C20 C37 117.2(3) . . ?
C2 C21 C22 113.7(3) . . ?
C2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.7(4) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.9(4) . . ?
C7 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C7 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.4(4) . . ?
C8 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C8 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 113.0(4) . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.4(3) . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 114.2(3) . . ?
C17 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C17 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 113.4(4) . . ?
C18 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C18 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 117.2(3) . . ?
C38 C37 H37A 108.0 . . ?
C20 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C20 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
N9 C38 C39 107.4(3) . . ?
N9 C38 C37 123.3(3) . . ?
C39 C38 C37 129.3(4) . . ?
C38 C39 C42 107.6(4) . . ?
C38 C39 C40 124.5(4) . . ?
C42 C39 C40 127.8(4) . . ?
C39 C40 C41 114.8(4) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C39 107.6(4) . . ?
C45 C42 C43 125.5(4) . . ?
C39 C42 C43 126.9(4) . . ?
C42 C43 C44 113.7(4) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 N9 107.2(4) . . ?
C42 C45 C46 129.9(4) . . ?
N9 C45 C46 122.8(4) . . ?
C45 C46 C70 116.9(4) . . ?
C45 C46 H46A 108.1 . . ?
C70 C46 H46A 108.1 . . ?
C45 C46 H46B 108.1 . . ?
C70 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
N5 C51 C70 123.9(4) . . ?
N5 C51 C52 107.9(4) . . ?
C70 C51 C52 128.2(4) . . ?
C53 C52 C51 107.0(4) . . ?
C53 C52 C71 121.9(5) . . ?
C51 C52 C71 131.0(4) . . ?
C52 C53 C54 106.7(4) . . ?
C52 C53 C73 128.1(4) . . ?
C54 C53 C73 125.2(4) . . ?
N5 C54 C55 126.8(4) . . ?
N5 C54 C53 110.2(4) . . ?
C55 C54 C53 122.9(5) . . ?
C56 C55 C54 128.6(5) . . ?
C56 C55 H55A 115.7 . . ?
C54 C55 H55A 115.7 . . ?
N6 C56 C55 124.1(4) . . ?
N6 C56 C57 111.1(4) . . ?
C55 C56 C57 124.8(5) . . ?
C58 C57 C56 105.5(5) . . ?
C58 C57 C75 128.1(4) . . ?
C56 C57 C75 126.5(5) . . ?
C57 C58 C59 107.0(4) . . ?
C57 C58 C77 129.0(5) . . ?
C59 C58 C77 123.9(5) . . ?
N6 C59 C60 124.5(5) . . ?
N6 C59 C58 110.2(4) . . ?
C60 C59 C58 125.3(4) . . ?
C61 C60 C59 126.5(4) . . ?
C61 C60 H60A 116.8 . . ?
C59 C60 H60A 116.8 . . ?
N7 C61 C60 123.9(5) . . ?
N7 C61 C62 109.4(5) . . ?
C60 C61 C62 126.6(5) . . ?
C63 C62 C61 107.7(4) . . ?
C63 C62 C79 128.2(5) . . ?
C61 C62 C79 124.1(6) . . ?
C62 C63 C81 128.4(5) . . ?
C62 C63 C64 105.6(5) . . ?
C81 C63 C64 125.6(5) . . ?
N7 C64 C65 125.6(4) . . ?
N7 C64 C63 110.2(5) . . ?
C65 C64 C63 124.2(5) . . ?
C64 C65 C66 128.0(5) . . ?
C64 C65 H65A 116.0 . . ?
C66 C65 H65A 116.0 . . ?
N8 C66 C65 126.7(5) . . ?
N8 C66 C67 110.1(4) . . ?
C65 C66 C67 123.2(5) . . ?
C68 C67 C66 107.3(5) . . ?
C68 C67 C83 126.9(5) . . ?
C66 C67 C83 125.7(5) . . ?
C67 C68 C69 106.4(4) . . ?
C67 C68 C85 120.9(5) . . ?
C69 C68 C85 132.6(4) . . ?
N8 C69 C70 122.8(4) . . ?
N8 C69 C68 109.2(4) . . ?
C70 C69 C68 127.9(4) . . ?
C51 C70 C69 125.8(4) . . ?
C51 C70 C46 117.6(4) . . ?
C69 C70 C46 116.5(4) . . ?
C52 C71 C72 113.1(4) . . ?
C52 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
C52 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 111.8(4) . . ?
C53 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C53 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 112.6(5) . . ?
C57 C75 H75A 109.1 . . ?
C76 C75 H75A 109.1 . . ?
C57 C75 H75B 109.1 . . ?
C76 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 110.5(4) . . ?
C58 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C58 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 112.5(4) . . ?
C62 C79 H79A 109.1 . . ?
C80 C79 H79A 109.1 . . ?
C62 C79 H79B 109.1 . . ?
C80 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 110.4(6) . . ?
C63 C81 H81A 109.6 . . ?
C82 C81 H81A 109.6 . . ?
C63 C81 H81B 109.6 . . ?
C82 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 111.8(5) . . ?
C67 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C67 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 111.9(4) . . ?
C68 C85 H85A 109.2 . . ?
C86 C85 H85A 109.2 . . ?
C68 C85 H85B 109.2 . . ?
C86 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N11 C87 N12 116.8(5) . . ?
N11 C87 N10 126.1(5) . . ?
N12 C87 N10 116.6(5) . . ?
N10 C88 C89 123.4(6) . . ?
N10 C88 H88A 118.3 . . ?
C89 C88 H88A 118.3 . . ?
C90 C89 C88 115.2(6) . . ?
C90 C89 H89A 122.4 . . ?
C88 C89 H89A 122.4 . . ?
N11 C90 C89 124.4(5) . . ?
N11 C90 H90A 117.8 . . ?
C89 C90 H90A 117.8 . . ?
Cl1 C3S Cl3 115.8(7) . . ?
Cl1 C3S Cl2 116.8(5) . . ?
Cl3 C3S Cl2 106.2(8) . . ?
Cl1 C3S H3SA 105.7 . . ?
Cl3 C3S H3SA 105.7 . . ?
Cl2 C3S H3SA 105.7 . . ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.095

_shelxl_version_number           2014-3

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

data_14nova
_database_code_depnum_ccdc_archive 'CCDC 1406059'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H121 Cl6 Mg2 N14 O2'
_chemical_formula_weight         1764.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.137(5)
_cell_length_b                   26.982(5)
_cell_length_c                   25.473(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.387(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     9368(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             3748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.253
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59451
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17387
_reflns_number_gt                13561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²+36.8015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17387
_refine_ls_number_parameters     1130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.70161(8) 0.15312(4) 0.28808(4) 0.0092(2) Uani 1 1 d . . . . .
Mg2 Mg 0.70680(8) 0.41243(4) 0.26776(4) 0.0088(2) Uani 1 1 d . . . . .
O1 O 0.74480(17) -0.00869(8) 0.22735(10) 0.0129(5) Uani 1 1 d . . . . .
O2 O 0.75565(17) 0.07349(8) 0.29836(10) 0.0128(5) Uani 1 1 d . . . . .
N1 N 0.77142(19) 0.16198(10) 0.22679(11) 0.0092(6) Uani 1 1 d . . . . .
N2 N 0.5740(2) 0.12663(10) 0.23435(11) 0.0100(6) Uani 1 1 d . . . . .
N3 N 0.6323(2) 0.14245(10) 0.34977(11) 0.0104(6) Uani 1 1 d . . . . .
N4 N 0.8317(2) 0.17537(10) 0.34250(11) 0.0090(6) Uani 1 1 d . . . . .
N5 N 1.0285(2) 0.28049(10) 0.26802(12) 0.0102(6) Uani 1 1 d . . . . .
H5 H 0.974(3) 0.2808(14) 0.2696(16) 0.012 Uiso 1 1 d . U . . .
N6 N 0.7749(2) 0.40103(10) 0.20632(11) 0.0092(6) Uani 1 1 d . . . . .
N7 N 0.5775(2) 0.43516(10) 0.21284(11) 0.0092(6) Uani 1 1 d . . . . .
N8 N 0.6390(2) 0.42423(10) 0.32958(11) 0.0108(6) Uani 1 1 d . . . . .
N9 N 0.8384(2) 0.39324(10) 0.32301(11) 0.0091(6) Uani 1 1 d . . . . .
N101 N 0.6374(2) 0.23751(10) 0.27095(12) 0.0119(6) Uani 1 1 d . . . . .
N102 N 0.6396(2) 0.32620(10) 0.25848(11) 0.0107(6) Uani 1 1 d . . . . .
N103 N 0.7803(2) 0.28299(12) 0.29987(14) 0.0177(7) Uani 1 1 d . . . . .
H3A H 0.805(3) 0.3114(18) 0.3095(17) 0.021 Uiso 1 1 d . U . . .
H3B H 0.803(3) 0.2588(18) 0.3144(18) 0.021 Uiso 1 1 d . U . . .
C1 C 0.8671(2) 0.17478(12) 0.23054(13) 0.0104(7) Uani 1 1 d . . . . .
C2 C 0.8822(2) 0.17401(12) 0.17524(14) 0.0122(7) Uani 1 1 d . . . . .
C3 C 0.7957(3) 0.15905(12) 0.14093(14) 0.0134(7) Uani 1 1 d . . . . .
C4 C 0.7268(2) 0.15135(12) 0.17338(14) 0.0112(7) Uani 1 1 d . . . . .
C5 C 0.6311(2) 0.13344(12) 0.15232(14) 0.0117(7) Uani 1 1 d . . . . .
H5A H 0.6108 0.1297 0.1139 0.014 Uiso 1 1 calc R U . . .
C6 C 0.5612(2) 0.12024(12) 0.17974(14) 0.0105(7) Uani 1 1 d . . . . .
C7 C 0.4680(3) 0.09604(13) 0.15561(14) 0.0150(7) Uani 1 1 d . . . . .
C8 C 0.4246(3) 0.08858(13) 0.19671(14) 0.0155(7) Uani 1 1 d . . . . .
C9 C 0.4915(2) 0.10835(12) 0.24593(14) 0.0111(7) Uani 1 1 d . . . . .
C10 C 0.4760(2) 0.10754(12) 0.29762(14) 0.0114(7) Uani 1 1 d . . . . .
H10A H 0.4144 0.0953 0.3002 0.014 Uiso 1 1 calc R U . . .
C11 C 0.5419(2) 0.12296(12) 0.34642(14) 0.0110(7) Uani 1 1 d . . . . .
C12 C 0.5260(3) 0.11848(13) 0.40040(14) 0.0136(7) Uani 1 1 d . . . . .
C13 C 0.6094(2) 0.13565(13) 0.43603(14) 0.0131(7) Uani 1 1 d . . . . .
C14 C 0.6753(2) 0.15063(12) 0.40362(14) 0.0114(7) Uani 1 1 d . . . . .
C15 C 0.7701(2) 0.16901(12) 0.42451(13) 0.0111(7) Uani 1 1 d . . . . .
H15A H 0.7883 0.1759 0.4625 0.013 Uiso 1 1 calc R U . . .
C16 C 0.8424(2) 0.17880(11) 0.39726(13) 0.0099(6) Uani 1 1 d . . . . .
C17 C 0.9417(2) 0.19287(12) 0.42471(14) 0.0106(7) Uani 1 1 d . . . . .
C18 C 0.9923(2) 0.19667(12) 0.38602(14) 0.0111(7) Uani 1 1 d . . . . .
C19 C 0.9221(2) 0.18497(11) 0.33333(13) 0.0097(6) Uani 1 1 d . . . . .
C20 C 0.9391(2) 0.18370(11) 0.28083(13) 0.0092(6) Uani 1 1 d . . . . .
C21 C 0.9700(3) 0.18815(14) 0.15513(15) 0.0191(8) Uani 1 1 d . . . . .
H21A H 1.0121 0.2110 0.1818 0.023 Uiso 1 1 calc R U . . .
H21B H 0.9469 0.2062 0.1203 0.023 Uiso 1 1 calc R U . . .
C22 C 1.0317(3) 0.14415(16) 0.14659(19) 0.0295(9) Uani 1 1 d . . . . .
H22A H 1.0900 0.1561 0.1365 0.044 Uiso 1 1 calc R U . . .
H22B H 0.9928 0.1231 0.1174 0.044 Uiso 1 1 calc R U . . .
H22C H 1.0519 0.1249 0.1803 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7727(3) 0.14937(14) 0.08070(14) 0.0175(8) Uani 1 1 d . . . . .
H23A H 0.8208 0.1672 0.0657 0.021 Uiso 1 1 calc R U . . .
H23B H 0.7068 0.1629 0.0630 0.021 Uiso 1 1 calc R U . . .
C24 C 0.7747(3) 0.09419(15) 0.06649(17) 0.0259(9) Uani 1 1 d . . . . .
H24A H 0.7635 0.0905 0.0270 0.039 Uiso 1 1 calc R U . . .
H24B H 0.7232 0.0767 0.0783 0.039 Uiso 1 1 calc R U . . .
H24C H 0.8388 0.0802 0.0851 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4334(3) 0.07913(16) 0.09765(15) 0.0235(9) Uani 1 1 d . . . . .
H25A H 0.4483 0.1051 0.0736 0.028 Uiso 1 1 calc R U . . .
H25B H 0.3613 0.0747 0.0880 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4809(4) 0.03072(17) 0.08755(18) 0.0349(11) Uani 1 1 d . . . . .
H26A H 0.4553 0.0211 0.0493 0.052 Uiso 1 1 calc R U . . .
H26B H 0.4657 0.0047 0.1110 0.052 Uiso 1 1 calc R U . . .
H26C H 0.5521 0.0351 0.0959 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3291(3) 0.06312(17) 0.19480(16) 0.0285(10) Uani 1 1 d . . . . .
H27A H 0.2898 0.0606 0.1564 0.034 Uiso 1 1 calc R U . . .
H27B H 0.2917 0.0834 0.2147 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3441(4) 0.01126(18) 0.2198(2) 0.0423(13) Uani 1 1 d . . . . .
H28A H 0.2805 -0.0055 0.2134 0.063 Uiso 1 1 calc R U . . .
H28B H 0.3743 0.0139 0.2590 0.063 Uiso 1 1 calc R U . . .
H28C H 0.3871 -0.0079 0.2029 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4365(3) 0.09673(14) 0.41303(15) 0.0197(8) Uani 1 1 d . . . . .
H29A H 0.3775 0.1068 0.3844 0.024 Uiso 1 1 calc R U . . .
H29B H 0.4304 0.1104 0.4481 0.024 Uiso 1 1 calc R U . . .
C30 C 0.4400(3) 0.04027(16) 0.4166(2) 0.0325(10) Uani 1 1 d . . . . .
H30A H 0.3793 0.0279 0.4237 0.049 Uiso 1 1 calc R U . . .
H30B H 0.4962 0.0301 0.4463 0.049 Uiso 1 1 calc R U . . .
H30C H 0.4467 0.0265 0.3822 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6349(3) 0.13566(14) 0.49712(14) 0.0176(8) Uani 1 1 d . . . . .
H31A H 0.5737 0.1341 0.5090 0.021 Uiso 1 1 calc R U . . .
H31B H 0.6686 0.1671 0.5108 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7010(3) 0.09221(16) 0.52209(16) 0.0253(9) Uani 1 1 d . . . . .
H32A H 0.7197 0.0952 0.5619 0.038 Uiso 1 1 calc R U . . .
H32B H 0.7601 0.0925 0.5089 0.038 Uiso 1 1 calc R U . . .
H32C H 0.6656 0.0610 0.5115 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9797(2) 0.19918(13) 0.48536(14) 0.0134(7) Uani 1 1 d . . . . .
H33A H 0.9332 0.2201 0.4986 0.016 Uiso 1 1 calc R U . . .
H33B H 1.0434 0.2168 0.4935 0.016 Uiso 1 1 calc R U . . .
C34 C 0.9934(3) 0.14981(14) 0.51615(15) 0.0189(8) Uani 1 1 d . . . . .
H34A H 1.0202 0.1560 0.5552 0.028 Uiso 1 1 calc R U . . .
H34B H 1.0388 0.1288 0.5030 0.028 Uiso 1 1 calc R U . . .
H34C H 0.9299 0.1330 0.5100 0.028 Uiso 1 1 calc R U . . .
C35 C 1.0996(2) 0.21151(13) 0.40054(14) 0.0146(7) Uani 1 1 d . . . . .
H35A H 1.1115 0.2370 0.4295 0.018 Uiso 1 1 calc R U . . .
H35B H 1.1146 0.2265 0.3682 0.018 Uiso 1 1 calc R U . . .
C36 C 1.1692(3) 0.16772(15) 0.42018(16) 0.0215(8) Uani 1 1 d . . . . .
H36A H 1.2372 0.1796 0.4303 0.032 Uiso 1 1 calc R U . . .
H36B H 1.1608 0.1432 0.3909 0.032 Uiso 1 1 calc R U . . .
H36C H 1.1541 0.1524 0.4519 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0450(2) 0.18738(12) 0.27873(14) 0.0128(7) Uani 1 1 d . . . . .
H37A H 1.0854 0.1588 0.2821 0.015 Uiso 1 1 calc R U . . .
C38 C 1.0832(2) 0.23779(12) 0.27121(14) 0.0116(7) Uani 1 1 d . . . . .
C39 C 1.1731(3) 0.25112(13) 0.26453(16) 0.0193(8) Uani 1 1 d . . . . .
C40 C 1.1730(3) 0.30344(13) 0.25773(17) 0.0202(8) Uani 1 1 d . . . . .
C41 C 1.0828(2) 0.32061(12) 0.26012(14) 0.0110(7) Uani 1 1 d . . . . .
C42 C 1.0472(2) 0.37290(12) 0.25781(13) 0.0097(6) Uani 1 1 d . . . . .
H42A H 1.0538 0.3880 0.2236 0.012 Uiso 1 1 calc R U . . .
H42B H 1.0908 0.3914 0.2883 0.012 Uiso 1 1 calc R U . . .
C43 C 1.2547(4) 0.21613(17) 0.2633(3) 0.0192(14) Uani 0.842(12) 1 d . . P A 1
H43A H 1.2918 0.2292 0.2383 0.023 Uiso 0.842(12) 1 calc R U P A 1
H43B H 1.2268 0.1836 0.2492 0.023 Uiso 0.842(12) 1 calc R U P A 1
C44 C 1.3232(5) 0.2095(3) 0.3191(3) 0.052(2) Uani 0.842(12) 1 d . . P A 1
H44A H 1.3802 0.1900 0.3164 0.078 Uiso 0.842(12) 1 calc R U P A 1
H44B H 1.2890 0.1921 0.3424 0.078 Uiso 0.842(12) 1 calc R U P A 1
H44C H 1.3451 0.2420 0.3348 0.078 Uiso 0.842(12) 1 calc R U P A 1
C43A C 1.271(2) 0.2173(9) 0.2897(12) 0.006(7) Uiso 0.158(12) 1 d . . P A 2
H43C H 1.3299 0.2374 0.3064 0.007 Uiso 0.158(12) 1 calc R U P A 2
H43D H 1.2608 0.1919 0.3158 0.007 Uiso 0.158(12) 1 calc R U P A 2
C44A C 1.273(2) 0.1941(11) 0.2316(12) 0.031(8) Uiso 0.158(12) 1 d . . P A 2
H44D H 1.3276 0.1705 0.2367 0.047 Uiso 0.158(12) 1 calc R U P A 2
H44E H 1.2819 0.2207 0.2072 0.047 Uiso 0.158(12) 1 calc R U P A 2
H44F H 1.2111 0.1769 0.2155 0.047 Uiso 0.158(12) 1 calc R U P A 2
C45 C 1.2517(4) 0.33543(19) 0.2455(3) 0.0158(15) Uani 0.735(12) 1 d . . P B 1
H45A H 1.2859 0.3167 0.2225 0.019 Uiso 0.735(12) 1 calc R U P B 1
H45B H 1.2214 0.3651 0.2249 0.019 Uiso 0.735(12) 1 calc R U P B 1
C46 C 1.3245(6) 0.3513(3) 0.2972(3) 0.052(3) Uani 0.735(12) 1 d . . P B 1
H46A H 1.3763 0.3711 0.2884 0.078 Uiso 0.735(12) 1 calc R U P B 1
H46B H 1.3536 0.3219 0.3179 0.078 Uiso 0.735(12) 1 calc R U P B 1
H46C H 1.2912 0.3711 0.3191 0.078 Uiso 0.735(12) 1 calc R U P B 1
C45A C 1.2702(14) 0.3369(6) 0.2711(8) 0.017(5) Uiso 0.265(12) 1 d . . P B 2
H45C H 1.2682 0.3625 0.2986 0.020 Uiso 0.265(12) 1 calc R U P B 2
H45D H 1.3297 0.3164 0.2846 0.020 Uiso 0.265(12) 1 calc R U P B 2
C46A C 1.2677(13) 0.3603(7) 0.2162(7) 0.033(5) Uiso 0.265(12) 1 d . . P B 2
H46D H 1.3258 0.3812 0.2200 0.050 Uiso 0.265(12) 1 calc R U P B 2
H46E H 1.2085 0.3807 0.2040 0.050 Uiso 0.265(12) 1 calc R U P B 2
H46F H 1.2670 0.3342 0.1894 0.050 Uiso 0.265(12) 1 calc R U P B 2
C51 C 0.8698(2) 0.38590(12) 0.21000(14) 0.0099(6) Uani 1 1 d . . . . .
C52 C 0.8828(2) 0.38176(13) 0.15460(14) 0.0126(7) Uani 1 1 d . . . . .
C53 C 0.7968(2) 0.39723(12) 0.12005(14) 0.0124(7) Uani 1 1 d . . . . .
C54 C 0.7303(2) 0.40904(12) 0.15248(13) 0.0101(7) Uani 1 1 d . . . . .
C55 C 0.6344(2) 0.42741(12) 0.13109(13) 0.0094(6) Uani 1 1 d . . . . .
H55A H 0.6144 0.4312 0.0927 0.011 Uiso 1 1 calc R U . . .
C56 C 0.5650(2) 0.44071(11) 0.15839(13) 0.0096(6) Uani 1 1 d . . . . .
C57 C 0.4698(2) 0.46319(12) 0.13330(14) 0.0109(7) Uani 1 1 d . . . . .
C58 C 0.4256(2) 0.47027(12) 0.17438(14) 0.0134(7) Uani 1 1 d . . . . .
C59 C 0.4940(2) 0.45249(12) 0.22400(14) 0.0110(7) Uani 1 1 d . . . . .
C60 C 0.4783(2) 0.45326(12) 0.27596(14) 0.0133(7) Uani 1 1 d . . . . .
H60A H 0.4153 0.4638 0.2781 0.016 Uiso 1 1 calc R U . . .
C61 C 0.5452(2) 0.44010(13) 0.32518(14) 0.0129(7) Uani 1 1 d . . . . .
C62 C 0.5285(3) 0.44389(14) 0.37895(15) 0.0179(8) Uani 1 1 d . . . . .
C63 C 0.6139(3) 0.43043(14) 0.41537(15) 0.0185(8) Uani 1 1 d . . . . .
C64 C 0.6829(3) 0.41852(13) 0.38381(14) 0.0139(7) Uani 1 1 d . . . . .
C65 C 0.7800(3) 0.40453(13) 0.40522(14) 0.0135(7) Uani 1 1 d . . . . .
H65A H 0.8005 0.4013 0.4437 0.016 Uiso 1 1 calc R U . . .
C66 C 0.8518(2) 0.39455(12) 0.37802(14) 0.0111(7) Uani 1 1 d . . . . .
C67 C 0.9530(2) 0.38417(12) 0.40545(14) 0.0119(7) Uani 1 1 d . . . . .
C68 C 1.0020(2) 0.37688(12) 0.36650(14) 0.0121(7) Uani 1 1 d . . . . .
C69 C 0.9283(2) 0.38337(11) 0.31341(13) 0.0091(6) Uani 1 1 d . . . . .
C70 C 0.9426(2) 0.37992(11) 0.26060(13) 0.0093(6) Uani 1 1 d . . . . .
C71 C 0.9669(3) 0.36054(15) 0.13518(15) 0.0209(8) Uani 1 1 d . . . . .
H71A H 0.9397 0.3391 0.1032 0.025 Uiso 1 1 calc R U . . .
H71B H 1.0077 0.3395 0.1644 0.025 Uiso 1 1 calc R U . . .
C72 C 1.0322(3) 0.40002(18) 0.11959(17) 0.0307(10) Uani 1 1 d . . . . .
H72A H 1.0883 0.3840 0.1108 0.046 Uiso 1 1 calc R U . . .
H72B H 1.0559 0.4228 0.1502 0.046 Uiso 1 1 calc R U . . .
H72C H 0.9943 0.4185 0.0878 0.046 Uiso 1 1 calc R U . . .
C73 C 0.7739(3) 0.40251(14) 0.05925(14) 0.0183(8) Uani 1 1 d . . . . .
H73A H 0.7065 0.3903 0.0429 0.022 Uiso 1 1 calc R U . . .
H73B H 0.8195 0.3814 0.0457 0.022 Uiso 1 1 calc R U . . .
C74 C 0.7818(3) 0.45578(16) 0.04046(16) 0.0275(9) Uani 1 1 d . . . . .
H74A H 0.7681 0.4566 0.0007 0.041 Uiso 1 1 calc R U . . .
H74B H 0.8483 0.4683 0.0567 0.041 Uiso 1 1 calc R U . . .
H74C H 0.7342 0.4766 0.0520 0.041 Uiso 1 1 calc R U . . .
C75 C 0.4342(3) 0.47901(13) 0.07491(14) 0.0154(7) Uani 1 1 d . . . . .
H75A H 0.3617 0.4816 0.0649 0.019 Uiso 1 1 calc R U . . .
H75B H 0.4521 0.4533 0.0515 0.019 Uiso 1 1 calc R U . . .
C76 C 0.4774(3) 0.52887(14) 0.06396(16) 0.0244(9) Uani 1 1 d . . . . .
H76A H 0.4522 0.5374 0.0254 0.037 Uiso 1 1 calc R U . . .
H76B H 0.5490 0.5264 0.0732 0.037 Uiso 1 1 calc R U . . .
H76C H 0.4584 0.5546 0.0863 0.037 Uiso 1 1 calc R U . . .
C77 C 0.3285(3) 0.49438(15) 0.17145(16) 0.0217(8) Uani 1 1 d . . . . .
H77A H 0.2940 0.4750 0.1938 0.026 Uiso 1 1 calc R U . . .
H77B H 0.2878 0.4936 0.1333 0.026 Uiso 1 1 calc R U . . .
C78 C 0.3385(3) 0.54779(16) 0.19129(19) 0.0338(11) Uani 1 1 d . . . . .
H78A H 0.2732 0.5616 0.1885 0.051 Uiso 1 1 calc R U . . .
H78B H 0.3711 0.5674 0.1688 0.051 Uiso 1 1 calc R U . . .
H78C H 0.3776 0.5488 0.2293 0.051 Uiso 1 1 calc R U . . .
C79 C 0.4359(3) 0.46312(16) 0.39008(16) 0.0236(9) Uani 1 1 d . . . . .
H79A H 0.4317 0.4510 0.4261 0.028 Uiso 1 1 calc R U . . .
H79B H 0.3786 0.4501 0.3622 0.028 Uiso 1 1 calc R U . . .
C80 C 0.4327(3) 0.51929(17) 0.38943(19) 0.0329(10) Uani 1 1 d . . . . .
H80A H 0.3701 0.5305 0.3948 0.049 Uiso 1 1 calc R U . . .
H80B H 0.4393 0.5314 0.3543 0.049 Uiso 1 1 calc R U . . .
H80C H 0.4868 0.5323 0.4187 0.049 Uiso 1 1 calc R U . . .
C81 C 0.6393(3) 0.43119(15) 0.47677(15) 0.0210(8) Uani 1 1 d . . . . .
H81A H 0.5782 0.4290 0.4887 0.025 Uiso 1 1 calc R U . . .
H81B H 0.6802 0.4019 0.4913 0.025 Uiso 1 1 calc R U . . .
C82 C 0.6940(3) 0.47771(16) 0.49980(16) 0.0280(9) Uani 1 1 d . . . . .
H82A H 0.7164 0.4751 0.5395 0.042 Uiso 1 1 calc R U . . .
H82B H 0.6503 0.5064 0.4898 0.042 Uiso 1 1 calc R U . . .
H82C H 0.7507 0.4819 0.4850 0.042 Uiso 1 1 calc R U . . .
C83 C 0.9939(3) 0.37998(13) 0.46595(14) 0.0151(7) Uani 1 1 d . . . . .
H83A H 0.9607 0.4043 0.4842 0.018 Uiso 1 1 calc R U . . .
H83B H 1.0647 0.3881 0.4757 0.018 Uiso 1 1 calc R U . . .
C84 C 0.9801(3) 0.32784(14) 0.48642(15) 0.0216(8) Uani 1 1 d . . . . .
H84A H 1.0095 0.3262 0.5258 0.032 Uiso 1 1 calc R U . . .
H84B H 1.0119 0.3036 0.4681 0.032 Uiso 1 1 calc R U . . .
H84C H 0.9099 0.3203 0.4785 0.032 Uiso 1 1 calc R U . . .
C85 C 1.1096(2) 0.36385(13) 0.38235(14) 0.0144(7) Uani 1 1 d . . . . .
H85A H 1.1250 0.3453 0.3521 0.017 Uiso 1 1 calc R U . . .
H85B H 1.1233 0.3418 0.4146 0.017 Uiso 1 1 calc R U . . .
C86 C 1.1769(3) 0.40941(15) 0.39558(16) 0.0222(8) Uani 1 1 d . . . . .
H86A H 1.2452 0.3986 0.4090 0.033 Uiso 1 1 calc R U . . .
H86B H 1.1588 0.4294 0.4236 0.033 Uiso 1 1 calc R U . . .
H86C H 1.1697 0.4294 0.3626 0.033 Uiso 1 1 calc R U . . .
C101 C 0.8092(3) 0.03260(12) 0.22673(15) 0.0144(7) Uani 1 1 d . . . . .
H10B H 0.7750 0.0572 0.1994 0.017 Uiso 1 1 calc R U . . .
H10C H 0.8679 0.0209 0.2162 0.017 Uiso 1 1 calc R U . . .
C102 C 0.8401(2) 0.05664(12) 0.28188(15) 0.0144(7) Uani 1 1 d . . . . .
H10D H 0.8774 0.0326 0.3089 0.017 Uiso 1 1 calc R U . . .
H10E H 0.8836 0.0851 0.2807 0.017 Uiso 1 1 calc R U . . .
C103 C 0.6603(2) 0.00806(12) 0.24388(15) 0.0140(7) Uani 1 1 d . . . . .
H10F H 0.6169 -0.0204 0.2452 0.017 Uiso 1 1 calc R U . . .
H10G H 0.6228 0.0321 0.2170 0.017 Uiso 1 1 calc R U . . .
C104 C 0.6918(3) 0.03212(12) 0.29910(15) 0.0149(7) Uani 1 1 d . . . . .
H10H H 0.6332 0.0437 0.3099 0.018 Uiso 1 1 calc R U . . .
H10I H 0.7264 0.0075 0.3263 0.018 Uiso 1 1 calc R U . . .
C105 C 0.6834(2) 0.28206(12) 0.27618(14) 0.0117(7) Uani 1 1 d . . . . .
C106 C 0.5410(3) 0.23807(13) 0.24770(15) 0.0161(7) Uani 1 1 d . . . . .
H10J H 0.5060 0.2076 0.2439 0.019 Uiso 1 1 calc R U . . .
C107 C 0.4897(3) 0.28100(13) 0.22886(16) 0.0190(8) Uani 1 1 d . . . . .
H10K H 0.4210 0.2807 0.2126 0.023 Uiso 1 1 calc R U . . .
C108 C 0.5436(3) 0.32420(13) 0.23495(15) 0.0165(7) Uani 1 1 d . . . . .
H10L H 0.5105 0.3541 0.2216 0.020 Uiso 1 1 calc R U . . .
C1S C 0.7579(5) 0.2534(2) 0.5898(2) 0.0515(15) Uani 1 1 d . . . . .
H1SA H 0.7276 0.2623 0.5508 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84095(10) 0.20378(6) 0.59198(5) 0.0535(4) Uani 1 1 d . . . . .
Cl2 Cl 0.66478(10) 0.23631(5) 0.61925(6) 0.0487(3) Uani 1 1 d . . . . .
Cl3 Cl 0.82386(14) 0.30569(6) 0.62339(6) 0.0657(5) Uani 1 1 d . . . . .
C2S C 0.4060(4) 0.27447(18) 0.4873(2) 0.0384(11) Uani 1 1 d . . . . .
H2SA H 0.3809 0.2644 0.5189 0.046 Uiso 1 1 calc R U . . .
Cl4 Cl 0.46432(10) 0.22344(5) 0.46769(7) 0.0536(4) Uani 1 1 d . . . . .
Cl5 Cl 0.48935(12) 0.32337(5) 0.50835(6) 0.0558(4) Uani 1 1 d . . . . .
Cl6 Cl 0.30777(10) 0.29356(5) 0.43567(8) 0.0652(5) Uani 1 1 d . . . . .
N1S N 0.7645(3) 0.27306(14) 0.05940(16) 0.0411(10) Uani 1 1 d . . . . .
C3S C 0.7374(3) 0.27567(14) 0.09738(17) 0.0272(9) Uani 1 1 d . . . . .
C4S C 0.7037(4) 0.27900(15) 0.14689(18) 0.0321(10) Uani 1 1 d . . . . .
H4A H 0.6357 0.2674 0.1392 0.048 Uiso 1 1 calc R U . . .
H4B H 0.7074 0.3135 0.1592 0.048 Uiso 1 1 calc R U . . .
H4C H 0.7455 0.2583 0.1754 0.048 Uiso 1 1 calc R U . . .
N2S N 0.7203(4) 0.28993(18) 0.4682(2) 0.0535(12) Uani 1 1 d . . . . .
C5S C 0.6566(4) 0.29334(17) 0.4300(2) 0.0346(11) Uani 1 1 d . . . . .
C6S C 0.5769(4) 0.2989(2) 0.38144(19) 0.0456(13) Uani 1 1 d . . . . .
H6C H 0.5602 0.2665 0.3641 0.068 Uiso 1 1 calc R U . . .
H6B H 0.5968 0.3214 0.3561 0.068 Uiso 1 1 calc R U . . .
H6A H 0.5196 0.3126 0.3912 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.070(3) . ?
Mg1 N4 2.077(3) . ?
Mg1 N2 2.080(3) . ?
Mg1 N3 2.081(3) . ?
Mg1 O2 2.272(3) . ?
Mg1 N101 2.447(3) . ?
Mg2 N6 2.066(3) . ?
Mg2 N8 2.074(3) . ?
Mg2 N7 2.078(3) . ?
Mg2 N9 2.078(3) . ?
Mg2 O1 2.229(3) 2_655 ?
Mg2 N102 2.501(3) . ?
O1 C103 1.441(4) . ?
O1 C101 1.441(4) . ?
O1 Mg2 2.229(3) 2_645 ?
O2 C104 1.439(4) . ?
O2 C102 1.440(4) . ?
N1 C4 1.370(4) . ?
N1 C1 1.375(4) . ?
N2 C6 1.365(4) . ?
N2 C9 1.368(4) . ?
N3 C14 1.363(4) . ?
N3 C11 1.363(4) . ?
N4 C16 1.366(4) . ?
N4 C19 1.383(4) . ?
N5 C41 1.373(4) . ?
N5 C38 1.378(4) . ?
N5 H5 0.78(4) . ?
N6 C54 1.366(4) . ?
N6 C51 1.382(4) . ?
N7 C56 1.359(4) . ?
N7 C59 1.367(4) . ?
N8 C64 1.365(4) . ?
N8 C61 1.369(4) . ?
N9 C66 1.364(4) . ?
N9 C69 1.382(4) . ?
N101 C106 1.334(5) . ?
N101 C105 1.356(4) . ?
N102 C108 1.331(5) . ?
N102 C105 1.363(4) . ?
N103 C105 1.343(5) . ?
N103 H3A 0.85(5) . ?
N103 H3B 0.78(5) . ?
C1 C20 1.429(5) . ?
C1 C2 1.480(5) . ?
C2 C3 1.362(5) . ?
C2 C21 1.513(5) . ?
C3 C4 1.449(5) . ?
C3 C23 1.504(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.399(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.453(5) . ?
C7 C8 1.362(5) . ?
C7 C25 1.498(5) . ?
C8 C9 1.457(5) . ?
C8 C27 1.503(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.404(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.456(5) . ?
C12 C13 1.364(5) . ?
C12 C29 1.505(5) . ?
C13 C14 1.457(5) . ?
C13 C31 1.501(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.404(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.443(5) . ?
C17 C18 1.367(5) . ?
C17 C33 1.505(5) . ?
C18 C19 1.476(5) . ?
C18 C35 1.517(5) . ?
C19 C20 1.421(5) . ?
C20 C37 1.515(4) . ?
C21 C22 1.522(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.534(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.534(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.494(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.374(5) . ?
C39 C40 1.422(5) . ?
C39 C43 1.498(6) . ?
C39 C43A 1.64(3) . ?
C40 C41 1.372(5) . ?
C40 C45 1.505(6) . ?
C40 C45A 1.60(2) . ?
C41 C42 1.494(4) . ?
C42 C70 1.510(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.503(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43A C44A 1.62(4) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45 C46 1.503(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45A C46A 1.53(2) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C51 C70 1.429(5) . ?
C51 C52 1.475(5) . ?
C52 C53 1.363(5) . ?
C52 C71 1.516(5) . ?
C53 C54 1.443(5) . ?
C53 C73 1.503(5) . ?
C54 C55 1.410(5) . ?
C55 C56 1.393(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.460(5) . ?
C57 C58 1.367(5) . ?
C57 C75 1.500(5) . ?
C58 C59 1.454(5) . ?
C58 C77 1.503(5) . ?
C59 C60 1.399(5) . ?
C60 C61 1.401(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.454(5) . ?
C62 C63 1.363(5) . ?
C62 C79 1.503(5) . ?
C63 C64 1.454(5) . ?
C63 C81 1.509(5) . ?
C64 C65 1.388(5) . ?
C65 C66 1.399(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.443(5) . ?
C67 C68 1.367(5) . ?
C67 C83 1.500(5) . ?
C68 C69 1.482(5) . ?
C68 C85 1.508(5) . ?
C69 C70 1.416(5) . ?
C71 C72 1.530(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.528(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.533(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.521(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.516(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.509(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.531(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.536(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C101 C102 1.503(5) . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.505(5) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C106 C107 1.383(5) . ?
C106 H10J 0.9500 . ?
C107 C108 1.378(5) . ?
C107 H10K 0.9500 . ?
C108 H10L 0.9500 . ?
C1S Cl2 1.741(6) . ?
C1S Cl1 1.772(6) . ?
C1S Cl3 1.781(5) . ?
C1S H1SA 1.0000 . ?
C2S Cl6 1.718(5) . ?
C2S Cl4 1.745(5) . ?
C2S Cl5 1.756(5) . ?
C2S H2SA 1.0000 . ?
N1S C3S 1.133(5) . ?
C3S C4S 1.464(6) . ?
C4S H4A 0.9800 . ?
C4S H4B 0.9800 . ?
C4S H4C 0.9800 . ?
N2S C5S 1.141(7) . ?
C5S C6S 1.443(7) . ?
C6S H6C 0.9800 . ?
C6S H6B 0.9800 . ?
C6S H6A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N4 87.43(11) . . ?
N1 Mg1 N2 92.71(12) . . ?
N4 Mg1 N2 176.70(12) . . ?
N1 Mg1 N3 178.65(12) . . ?
N4 Mg1 N3 92.70(12) . . ?
N2 Mg1 N3 87.08(12) . . ?
N1 Mg1 O2 89.03(10) . . ?
N4 Mg1 O2 89.16(10) . . ?
N2 Mg1 O2 87.55(10) . . ?
N3 Mg1 O2 89.63(10) . . ?
N1 Mg1 N101 89.23(10) . . ?
N4 Mg1 N101 94.06(11) . . ?
N2 Mg1 N101 89.23(11) . . ?
N3 Mg1 N101 92.10(11) . . ?
O2 Mg1 N101 176.27(10) . . ?
N6 Mg2 N8 179.67(13) . . ?
N6 Mg2 N7 92.14(12) . . ?
N8 Mg2 N7 87.96(12) . . ?
N6 Mg2 N9 87.87(11) . . ?
N8 Mg2 N9 92.02(12) . . ?
N7 Mg2 N9 177.22(12) . . ?
N6 Mg2 O1 89.24(10) . 2_655 ?
N8 Mg2 O1 90.45(11) . 2_655 ?
N7 Mg2 O1 87.59(10) . 2_655 ?
N9 Mg2 O1 89.63(10) . 2_655 ?
N6 Mg2 N102 91.82(10) . . ?
N8 Mg2 N102 88.50(11) . . ?
N7 Mg2 N102 88.09(10) . . ?
N9 Mg2 N102 94.69(10) . . ?
O1 Mg2 N102 175.59(10) 2_655 . ?
C103 O1 C101 109.6(2) . . ?
C103 O1 Mg2 123.31(19) . 2_645 ?
C101 O1 Mg2 123.60(19) . 2_645 ?
C104 O2 C102 109.3(2) . . ?
C104 O2 Mg1 122.84(19) . . ?
C102 O2 Mg1 122.97(19) . . ?
C4 N1 C1 107.9(3) . . ?
C4 N1 Mg1 122.6(2) . . ?
C1 N1 Mg1 129.3(2) . . ?
C6 N2 C9 106.5(3) . . ?
C6 N2 Mg1 124.8(2) . . ?
C9 N2 Mg1 128.5(2) . . ?
C14 N3 C11 106.7(3) . . ?
C14 N3 Mg1 124.3(2) . . ?
C11 N3 Mg1 128.9(2) . . ?
C16 N4 C19 107.6(3) . . ?
C16 N4 Mg1 122.7(2) . . ?
C19 N4 Mg1 129.5(2) . . ?
C41 N5 C38 109.9(3) . . ?
C41 N5 H5 127(3) . . ?
C38 N5 H5 123(3) . . ?
C54 N6 C51 107.2(3) . . ?
C54 N6 Mg2 123.6(2) . . ?
C51 N6 Mg2 129.2(2) . . ?
C56 N7 C59 106.8(3) . . ?
C56 N7 Mg2 124.9(2) . . ?
C59 N7 Mg2 127.9(2) . . ?
C64 N8 C61 106.8(3) . . ?
C64 N8 Mg2 125.0(2) . . ?
C61 N8 Mg2 128.2(2) . . ?
C66 N9 C69 107.6(3) . . ?
C66 N9 Mg2 123.0(2) . . ?
C69 N9 Mg2 128.9(2) . . ?
C106 N101 C105 116.1(3) . . ?
C106 N101 Mg1 112.1(2) . . ?
C105 N101 Mg1 131.4(2) . . ?
C108 N102 C105 115.7(3) . . ?
C108 N102 Mg2 113.4(2) . . ?
C105 N102 Mg2 130.8(2) . . ?
C105 N103 H3A 116(3) . . ?
C105 N103 H3B 117(3) . . ?
H3A N103 H3B 122(4) . . ?
N1 C1 C20 123.9(3) . . ?
N1 C1 C2 108.5(3) . . ?
C20 C1 C2 127.4(3) . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 C21 122.4(3) . . ?
C1 C2 C21 131.1(3) . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 C23 128.3(3) . . ?
C4 C3 C23 124.1(3) . . ?
N1 C4 C5 126.5(3) . . ?
N1 C4 C3 109.6(3) . . ?
C5 C4 C3 123.8(3) . . ?
C6 C5 C4 129.4(3) . . ?
C6 C5 H5A 115.3 . . ?
C4 C5 H5A 115.3 . . ?
N2 C6 C5 123.8(3) . . ?
N2 C6 C7 110.3(3) . . ?
C5 C6 C7 125.8(3) . . ?
C8 C7 C6 106.5(3) . . ?
C8 C7 C25 128.1(3) . . ?
C6 C7 C25 125.2(3) . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 C27 128.8(3) . . ?
C9 C8 C27 124.6(3) . . ?
N2 C9 C10 124.5(3) . . ?
N2 C9 C8 110.1(3) . . ?
C10 C9 C8 125.4(3) . . ?
C9 C10 C11 126.8(3) . . ?
C9 C10 H10A 116.6 . . ?
C11 C10 H10A 116.6 . . ?
N3 C11 C10 124.1(3) . . ?
N3 C11 C12 110.5(3) . . ?
C10 C11 C12 125.4(3) . . ?
C13 C12 C11 106.1(3) . . ?
C13 C12 C29 128.1(3) . . ?
C11 C12 C29 125.7(3) . . ?
C12 C13 C14 106.7(3) . . ?
C12 C13 C31 128.1(3) . . ?
C14 C13 C31 125.0(3) . . ?
N3 C14 C15 124.7(3) . . ?
N3 C14 C13 110.1(3) . . ?
C15 C14 C13 125.2(3) . . ?
C14 C15 C16 129.0(3) . . ?
C14 C15 H15A 115.5 . . ?
C16 C15 H15A 115.5 . . ?
N4 C16 C15 126.5(3) . . ?
N4 C16 C17 110.0(3) . . ?
C15 C16 C17 123.5(3) . . ?
C18 C17 C16 107.4(3) . . ?
C18 C17 C33 128.3(3) . . ?
C16 C17 C33 124.3(3) . . ?
C17 C18 C19 106.6(3) . . ?
C17 C18 C35 121.7(3) . . ?
C19 C18 C35 131.7(3) . . ?
N4 C19 C20 123.3(3) . . ?
N4 C19 C18 108.4(3) . . ?
C20 C19 C18 128.3(3) . . ?
C19 C20 C1 126.1(3) . . ?
C19 C20 C37 116.6(3) . . ?
C1 C20 C37 117.0(3) . . ?
C2 C21 C22 113.8(3) . . ?
C2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 113.4(3) . . ?
C3 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C3 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.6(3) . . ?
C7 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C7 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.4(4) . . ?
C8 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C8 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.7(3) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.6(3) . . ?
C13 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C13 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.9(3) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.9(3) . . ?
C18 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C18 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 117.3(3) . . ?
C38 C37 H37A 121.4 . . ?
C20 C37 H37A 121.4 . . ?
C39 C38 N5 107.3(3) . . ?
C39 C38 C37 129.2(3) . . ?
N5 C38 C37 123.5(3) . . ?
C38 C39 C40 107.7(3) . . ?
C38 C39 C43 125.5(3) . . ?
C40 C39 C43 126.8(3) . . ?
C38 C39 C43A 121.2(9) . . ?
C40 C39 C43A 125.0(9) . . ?
C41 C40 C39 107.5(3) . . ?
C41 C40 C45 124.2(3) . . ?
C39 C40 C45 128.2(3) . . ?
C41 C40 C45A 123.6(7) . . ?
C39 C40 C45A 124.0(7) . . ?
C40 C41 N5 107.6(3) . . ?
C40 C41 C42 128.7(3) . . ?
N5 C41 C42 123.6(3) . . ?
C41 C42 C70 116.2(3) . . ?
C41 C42 H42A 108.2 . . ?
C70 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
C70 C42 H42B 108.2 . . ?
H42A C42 H42B 107.4 . . ?
C39 C43 C44 111.2(5) . . ?
C39 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C39 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44A C43A C39 94.4(19) . . ?
C44A C43A H43C 112.9 . . ?
C39 C43A H43C 112.9 . . ?
C44A C43A H43D 112.9 . . ?
C39 C43A H43D 112.9 . . ?
H43C C43A H43D 110.3 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C46 C45 C40 110.7(6) . . ?
C46 C45 H45A 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46A C45A C40 103.2(14) . . ?
C46A C45A H45C 111.1 . . ?
C40 C45A H45C 111.1 . . ?
C46A C45A H45D 111.1 . . ?
C40 C45A H45D 111.1 . . ?
H45C C45A H45D 109.1 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
N6 C51 C70 123.3(3) . . ?
N6 C51 C52 108.8(3) . . ?
C70 C51 C52 127.7(3) . . ?
C53 C52 C51 106.2(3) . . ?
C53 C52 C71 123.2(3) . . ?
C51 C52 C71 130.4(3) . . ?
C52 C53 C54 107.6(3) . . ?
C52 C53 C73 127.3(3) . . ?
C54 C53 C73 125.0(3) . . ?
N6 C54 C55 125.7(3) . . ?
N6 C54 C53 110.1(3) . . ?
C55 C54 C53 124.2(3) . . ?
C56 C55 C54 129.1(3) . . ?
C56 C55 H55A 115.5 . . ?
C54 C55 H55A 115.5 . . ?
N7 C56 C55 124.3(3) . . ?
N7 C56 C57 110.3(3) . . ?
C55 C56 C57 125.4(3) . . ?
C58 C57 C56 106.2(3) . . ?
C58 C57 C75 128.2(3) . . ?
C56 C57 C75 125.4(3) . . ?
C57 C58 C59 106.6(3) . . ?
C57 C58 C77 128.3(3) . . ?
C59 C58 C77 125.0(3) . . ?
N7 C59 C60 124.4(3) . . ?
N7 C59 C58 110.1(3) . . ?
C60 C59 C58 125.5(3) . . ?
C59 C60 C61 127.1(3) . . ?
C59 C60 H60A 116.5 . . ?
C61 C60 H60A 116.5 . . ?
N8 C61 C60 124.2(3) . . ?
N8 C61 C62 109.9(3) . . ?
C60 C61 C62 125.8(3) . . ?
C63 C62 C61 106.7(3) . . ?
C63 C62 C79 128.5(3) . . ?
C61 C62 C79 124.7(3) . . ?
C62 C63 C64 106.6(3) . . ?
C62 C63 C81 128.7(3) . . ?
C64 C63 C81 124.5(3) . . ?
N8 C64 C65 124.4(3) . . ?
N8 C64 C63 110.1(3) . . ?
C65 C64 C63 125.5(3) . . ?
C64 C65 C66 129.0(3) . . ?
C64 C65 H65A 115.5 . . ?
C66 C65 H65A 115.5 . . ?
N9 C66 C65 126.3(3) . . ?
N9 C66 C67 110.0(3) . . ?
C65 C66 C67 123.6(3) . . ?
C68 C67 C66 107.8(3) . . ?
C68 C67 C83 127.1(3) . . ?
C66 C67 C83 125.1(3) . . ?
C67 C68 C69 106.0(3) . . ?
C67 C68 C85 120.6(3) . . ?
C69 C68 C85 133.4(3) . . ?
N9 C69 C70 123.4(3) . . ?
N9 C69 C68 108.6(3) . . ?
C70 C69 C68 128.0(3) . . ?
C69 C70 C51 126.8(3) . . ?
C69 C70 C42 116.2(3) . . ?
C51 C70 C42 116.8(3) . . ?
C52 C71 C72 113.7(3) . . ?
C52 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
C52 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 113.5(3) . . ?
C53 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C53 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 112.6(3) . . ?
C57 C75 H75A 109.1 . . ?
C76 C75 H75A 109.1 . . ?
C57 C75 H75B 109.1 . . ?
C76 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 113.0(3) . . ?
C58 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C58 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 111.6(3) . . ?
C62 C79 H79A 109.3 . . ?
C80 C79 H79A 109.3 . . ?
C62 C79 H79B 109.3 . . ?
C80 C79 H79B 109.3 . . ?
H79A C79 H79B 108.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C63 111.8(3) . . ?
C82 C81 H81A 109.3 . . ?
C63 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C63 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 111.7(3) . . ?
C67 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C67 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 113.2(3) . . ?
C68 C85 H85A 108.9 . . ?
C86 C85 H85A 108.9 . . ?
C68 C85 H85B 108.9 . . ?
C86 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O1 C101 C102 110.6(3) . . ?
O1 C101 H10B 109.5 . . ?
C102 C101 H10B 109.5 . . ?
O1 C101 H10C 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10B C101 H10C 108.1 . . ?
O2 C102 C101 110.5(3) . . ?
O2 C102 H10D 109.5 . . ?
C101 C102 H10D 109.5 . . ?
O2 C102 H10E 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 108.1 . . ?
O1 C103 C104 110.2(3) . . ?
O1 C103 H10F 109.6 . . ?
C104 C103 H10F 109.6 . . ?
O1 C103 H10G 109.6 . . ?
C104 C103 H10G 109.6 . . ?
H10F C103 H10G 108.1 . . ?
O2 C104 C103 110.7(3) . . ?
O2 C104 H10H 109.5 . . ?
C103 C104 H10H 109.5 . . ?
O2 C104 H10I 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 108.1 . . ?
N103 C105 N101 117.8(3) . . ?
N103 C105 N102 116.9(3) . . ?
N101 C105 N102 125.3(3) . . ?
N101 C106 C107 122.9(3) . . ?
N101 C106 H10J 118.6 . . ?
C107 C106 H10J 118.6 . . ?
C108 C107 C106 116.5(3) . . ?
C108 C107 H10K 121.7 . . ?
C106 C107 H10K 121.7 . . ?
N102 C108 C107 123.5(3) . . ?
N102 C108 H10L 118.3 . . ?
C107 C108 H10L 118.3 . . ?
Cl2 C1S Cl1 110.9(3) . . ?
Cl2 C1S Cl3 111.2(3) . . ?
Cl1 C1S Cl3 109.0(3) . . ?
Cl2 C1S H1SA 108.6 . . ?
Cl1 C1S H1SA 108.6 . . ?
Cl3 C1S H1SA 108.6 . . ?
Cl6 C2S Cl4 111.4(3) . . ?
Cl6 C2S Cl5 110.4(3) . . ?
Cl4 C2S Cl5 110.5(3) . . ?
Cl6 C2S H2SA 108.1 . . ?
Cl4 C2S H2SA 108.1 . . ?
Cl5 C2S H2SA 108.1 . . ?
N1S C3S C4S 179.3(5) . . ?
C3S C4S H4A 109.5 . . ?
C3S C4S H4B 109.5 . . ?
H4A C4S H4B 109.5 . . ?
C3S C4S H4C 109.5 . . ?
H4A C4S H4C 109.5 . . ?
H4B C4S H4C 109.5 . . ?
N2S C5S C6S 178.5(6) . . ?
C5S C6S H6C 109.5 . . ?
C5S C6S H6B 109.5 . . ?
H6C C6S H6B 109.5 . . ?
C5S C6S H6A 109.5 . . ?
H6C C6S H6A 109.5 . . ?
H6B C6S H6A 109.5 . . ?

_refine_diff_density_max         2.400
_refine_diff_density_min         -2.090
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

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

data_22febc
_database_code_depnum_ccdc_archive 'CCDC 1406060'
_audit_update_record             
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H121 Cl4 Mg2 N9 O4'
_chemical_formula_weight         1607.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.2670(18)
_cell_length_b                   18.521(3)
_cell_length_c                   20.980(3)
_cell_angle_alpha                86.112(2)
_cell_angle_beta                 73.433(2)
_cell_angle_gamma                69.330(2)
_cell_volume                     4619.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      26.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.043  0.500  0.000       545       132 ' '
   2  0.500  0.500  0.500       182        43 ' '
_platon_squeeze_details

The unit cell contains three CH2Cl2 in one site and one CH2Cl2 in the other  
site which have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25736
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             17732
_reflns_number_gt                8835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1375P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17732
_refine_ls_number_parameters     970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2511
_refine_ls_wR_factor_gt          0.2184
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.32071(9) 0.86649(7) 0.88427(6) 0.0292(3) Uani 1 1 d . . . . .
Mg2 Mg -0.04333(10) 0.57571(7) 0.65214(6) 0.0317(3) Uani 1 1 d . . . . .
O1 O -0.2415(2) 0.77842(14) 0.80525(13) 0.0394(6) Uani 1 1 d . . . . .
O2 O -0.1165(2) 0.62391(15) 0.75873(13) 0.0429(7) Uani 1 1 d . . . . .
O3 O -0.39231(19) 0.96121(14) 0.95803(11) 0.0331(6) Uani 1 1 d . . . . .
O4 O 0.0384(2) 0.52414(15) 0.54820(12) 0.0397(6) Uani 1 1 d . . . . .
N1 N -0.2424(2) 0.93423(16) 0.82168(14) 0.0298(7) Uani 1 1 d . . . . .
N2 N -0.1883(2) 0.82099(17) 0.92657(15) 0.0341(7) Uani 1 1 d . . . . .
N3 N -0.3992(2) 0.79817(16) 0.94654(15) 0.0328(7) Uani 1 1 d . . . . .
N4 N -0.4532(2) 0.90981(16) 0.84187(14) 0.0284(7) Uani 1 1 d . . . . .
N5 N -0.2871(2) 0.92105(16) 0.62503(14) 0.0311(7) Uani 1 1 d . . . . .
H5A H -0.2611 0.8926 0.6561 0.037 Uiso 1 1 calc R U . . .
N6 N -0.1913(2) 0.63721(16) 0.62892(14) 0.0312(7) Uani 1 1 d . . . . .
N7 N -0.0954(2) 0.48282(17) 0.68263(15) 0.0336(7) Uani 1 1 d . . . . .
N8 N 0.1043(2) 0.51543(17) 0.67628(15) 0.0332(7) Uani 1 1 d . . . . .
N9 N 0.0081(2) 0.66828(16) 0.62016(14) 0.0302(7) Uani 1 1 d . . . . .
C1 C -0.2741(3) 0.9784(2) 0.77127(17) 0.0278(8) Uani 1 1 d . . . . .
C2 C -0.1860(3) 1.0101(2) 0.73669(18) 0.0315(8) Uani 1 1 d . . . . .
C3 C -0.1060(3) 0.9856(2) 0.77007(18) 0.0317(8) Uani 1 1 d . . . . .
C4 C -0.1408(3) 0.9370(2) 0.82237(17) 0.0300(8) Uani 1 1 d . . . . .
C5 C -0.0755(3) 0.8951(2) 0.86426(18) 0.0325(8) Uani 1 1 d . . . . .
H5B H -0.0081 0.9049 0.8596 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0955(3) 0.8422(2) 0.91082(19) 0.0358(9) Uani 1 1 d . . . . .
C7 C -0.0197(3) 0.7976(3) 0.9504(2) 0.0454(11) Uani 1 1 d . . . . .
C8 C -0.0697(3) 0.7518(3) 0.9883(2) 0.0460(11) Uani 1 1 d . . . . .
C9 C -0.1777(3) 0.7677(2) 0.97496(19) 0.0381(9) Uani 1 1 d . . . . .
C10 C -0.2578(3) 0.7347(2) 1.0052(2) 0.0444(10) Uani 1 1 d . . . . .
H10A H -0.2394 0.6973 1.0372 0.053 Uiso 1 1 calc R U . . .
C11 C -0.3629(3) 0.7503(2) 0.9940(2) 0.0419(10) Uani 1 1 d . . . . .
C12 C -0.4492(4) 0.7203(3) 1.0317(2) 0.0507(11) Uani 1 1 d . . . . .
C13 C -0.5383(3) 0.7508(2) 1.0057(2) 0.0455(10) Uani 1 1 d . . . . .
C14 C -0.5054(3) 0.7990(2) 0.95256(19) 0.0352(9) Uani 1 1 d . . . . .
C15 C -0.5714(3) 0.8430(2) 0.91321(19) 0.0372(9) Uani 1 1 d . . . . .
H15A H -0.6426 0.8378 0.9216 0.045 Uiso 1 1 calc R U . . .
C16 C -0.5496(3) 0.8935(2) 0.86356(18) 0.0317(8) Uani 1 1 d . . . . .
C17 C -0.6279(3) 0.9361(2) 0.8262(2) 0.0391(9) Uani 1 1 d . . . . .
C18 C -0.5753(3) 0.9771(2) 0.78057(19) 0.0379(9) Uani 1 1 d . . . . .
C19 C -0.4631(3) 0.9608(2) 0.79126(17) 0.0311(8) Uani 1 1 d . . . . .
C20 C -0.3791(3) 0.9908(2) 0.75761(17) 0.0310(8) Uani 1 1 d . . . . .
C21 C -0.1739(3) 1.0600(2) 0.67703(19) 0.0383(9) Uani 1 1 d . . . . .
H21A H -0.2105 1.0482 0.6461 0.046 Uiso 1 1 calc R U . . .
H21B H -0.0932 1.0468 0.6535 0.046 Uiso 1 1 calc R U . . .
C22 C -0.2253(4) 1.1469(2) 0.6950(2) 0.0471(11) Uani 1 1 d . . . . .
H22A H -0.2217 1.1760 0.6542 0.071 Uiso 1 1 calc R U . . .
H22B H -0.1832 1.1602 0.7210 0.071 Uiso 1 1 calc R U . . .
H22C H -0.3038 1.1598 0.7213 0.071 Uiso 1 1 calc R U . . .
C23 C -0.0001(3) 1.0043(2) 0.75726(19) 0.0378(9) Uani 1 1 d . . . . .
H23A H 0.0222 1.0184 0.7103 0.045 Uiso 1 1 calc R U . . .
H23B H 0.0611 0.9578 0.7643 0.045 Uiso 1 1 calc R U . . .
C24 C -0.0155(4) 1.0709(2) 0.8030(2) 0.0513(11) Uani 1 1 d . . . . .
H24A H 0.0547 1.0815 0.7930 0.077 Uiso 1 1 calc R U . . .
H24B H -0.0357 1.0566 0.8496 0.077 Uiso 1 1 calc R U . . .
H24C H -0.0754 1.1173 0.7958 0.077 Uiso 1 1 calc R U . . .
C25 C 0.0941(4) 0.8005(3) 0.9439(2) 0.0625(14) Uani 1 1 d . . . . .
H25A H 0.1145 0.7844 0.9859 0.075 Uiso 1 1 calc R U . . .
H25B H 0.0925 0.8541 0.9362 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1870(5) 0.7445(4) 0.8832(3) 0.097(2) Uani 1 1 d . . . . .
H26A H 0.2619 0.7419 0.8836 0.146 Uiso 1 1 calc R U . . .
H26B H 0.1731 0.7649 0.8410 0.146 Uiso 1 1 calc R U . . .
H26C H 0.1824 0.6927 0.8882 0.146 Uiso 1 1 calc R U . . .
C27 C -0.0299(4) 0.6976(3) 1.0405(2) 0.0655(15) Uani 1 1 d . . . . .
H27A H -0.0523 0.6519 1.0407 0.079 Uiso 1 1 calc R U . . .
H27B H 0.0531 0.6793 1.0284 0.079 Uiso 1 1 calc R U . . .
C28 C -0.0757(5) 0.7340(4) 1.1090(3) 0.098(2) Uani 1 1 d . . . . .
H28A H -0.0445 0.6970 1.1401 0.148 Uiso 1 1 calc R U . . .
H28B H -0.1576 0.7491 1.1227 0.148 Uiso 1 1 calc R U . . .
H28C H -0.0551 0.7798 1.1092 0.148 Uiso 1 1 calc R U . . .
C29 C -0.4453(5) 0.6710(4) 1.0918(3) 0.095(2) Uani 1 1 d . . . . .
H29A H -0.3665 0.6385 1.0885 0.113 Uiso 1 1 calc R U . . .
H29B H -0.4880 0.6364 1.0929 0.113 Uiso 1 1 calc R U . . .
C30 C -0.4946(6) 0.7206(6) 1.1552(3) 0.176(5) Uani 1 1 d . . . . .
H30A H -0.5067 0.6882 1.1935 0.264 Uiso 1 1 calc R U . . .
H30B H -0.5663 0.7601 1.1541 0.264 Uiso 1 1 calc R U . . .
H30C H -0.4426 0.7457 1.1591 0.264 Uiso 1 1 calc R U . . .
C31 C -0.6490(4) 0.7396(3) 1.0277(2) 0.0602(13) Uani 1 1 d . . . . .
H31A H -0.6398 0.6903 1.0508 0.072 Uiso 1 1 calc R U . . .
H31B H -0.6730 0.7356 0.9879 0.072 Uiso 1 1 calc R U . . .
C32 C -0.7393(4) 0.8035(4) 1.0732(3) 0.0882(19) Uani 1 1 d . . . . .
H32A H -0.8085 0.7914 1.0874 0.132 Uiso 1 1 calc R U . . .
H32B H -0.7529 0.8520 1.0497 0.132 Uiso 1 1 calc R U . . .
H32C H -0.7156 0.8088 1.1123 0.132 Uiso 1 1 calc R U . . .
C33 C -0.7452(4) 0.9376(3) 0.8417(2) 0.0600(14) Uani 1 1 d . . . . .
H33A H -0.7459 0.8844 0.8487 0.072 Uiso 1 1 calc R U . . .
H33B H -0.7754 0.9579 0.8035 0.072 Uiso 1 1 calc R U . . .
C34 C -0.8216(4) 0.9893(4) 0.9055(3) 0.0846(18) Uani 1 1 d . . . . .
H34A H -0.8985 0.9898 0.9142 0.127 Uiso 1 1 calc R U . . .
H34B H -0.8213 1.0421 0.8985 0.127 Uiso 1 1 calc R U . . .
H34C H -0.7930 0.9684 0.9436 0.127 Uiso 1 1 calc R U . . .
C35 C -0.6323(3) 1.0271(3) 0.7326(2) 0.0508(12) Uani 1 1 d . . . . .
H35A H -0.6846 1.0047 0.7235 0.061 Uiso 1 1 calc R U . . .
H35B H -0.5749 1.0259 0.6901 0.061 Uiso 1 1 calc R U . . .
C36 C -0.6968(4) 1.1101(3) 0.7561(3) 0.0714(16) Uani 1 1 d . . . . .
H36A H -0.7309 1.1386 0.7220 0.107 Uiso 1 1 calc R U . . .
H36B H -0.6457 1.1334 0.7644 0.107 Uiso 1 1 calc R U . . .
H36C H -0.7559 1.1123 0.7974 0.107 Uiso 1 1 calc R U . . .
C37 C -0.3997(3) 1.0409(2) 0.69924(17) 0.0313(8) Uani 1 1 d . . . . .
H37A H -0.4812 1.0700 0.7085 0.038 Uiso 1 1 calc R U . . .
H37B H -0.3615 1.0789 0.6952 0.038 Uiso 1 1 calc R U . . .
C38 C -0.3600(3) 0.9969(2) 0.63460(18) 0.0304(8) Uani 1 1 d . . . . .
C39 C -0.3803(3) 1.0208(2) 0.57426(18) 0.0336(9) Uani 1 1 d . . . . .
C40 C -0.4507(3) 1.0998(2) 0.5605(2) 0.0360(9) Uani 1 1 d . . . . .
H40A H -0.5189 1.1186 0.5985 0.043 Uiso 1 1 calc R U . . .
H40B H -0.4750 1.0966 0.5206 0.043 Uiso 1 1 calc R U . . .
C41 C -0.3904(4) 1.1580(2) 0.5490(2) 0.0491(11) Uani 1 1 d . . . . .
H41A H -0.4406 1.2082 0.5395 0.074 Uiso 1 1 calc R U . . .
H41B H -0.3231 1.1401 0.5112 0.074 Uiso 1 1 calc R U . . .
H41C H -0.3689 1.1632 0.5890 0.074 Uiso 1 1 calc R U . . .
C42 C -0.3165(3) 0.9569(2) 0.52745(18) 0.0322(8) Uani 1 1 d . . . . .
C43 C -0.3095(3) 0.9554(2) 0.45385(18) 0.0369(9) Uani 1 1 d . . . . .
H43A H -0.2926 0.9018 0.4390 0.044 Uiso 1 1 calc R U . . .
H43B H -0.3833 0.9873 0.4475 0.044 Uiso 1 1 calc R U . . .
C44 C -0.2202(3) 0.9855(3) 0.41089(19) 0.0470(11) Uani 1 1 d . . . . .
H44A H -0.2188 0.9831 0.3641 0.071 Uiso 1 1 calc R U . . .
H44B H -0.1467 0.9535 0.4163 0.071 Uiso 1 1 calc R U . . .
H44C H -0.2375 1.0390 0.4246 0.071 Uiso 1 1 calc R U . . .
C45 C -0.2611(3) 0.8966(2) 0.56001(17) 0.0315(8) Uani 1 1 d . . . . .
C46 C -0.1814(3) 0.8176(2) 0.53286(18) 0.0346(9) Uani 1 1 d . . . . .
H46A H -0.1104 0.8234 0.5057 0.041 Uiso 1 1 calc R U . . .
H46B H -0.2132 0.8000 0.5021 0.041 Uiso 1 1 calc R U . . .
C51 C -0.2235(3) 0.7084(2) 0.60100(18) 0.0320(8) Uani 1 1 d . . . . .
C52 C -0.3373(3) 0.7275(2) 0.5954(2) 0.0403(10) Uani 1 1 d . . . . .
C53 C -0.3709(3) 0.6676(2) 0.6217(3) 0.0542(12) Uani 1 1 d . . . . .
C54 C -0.2790(3) 0.6106(2) 0.6403(2) 0.0397(10) Uani 1 1 d . . . . .
C55 C -0.2788(3) 0.5381(2) 0.6630(2) 0.0447(10) Uani 1 1 d . . . . .
H55A H -0.3463 0.5286 0.6674 0.054 Uiso 1 1 calc R U . . .
C56 C -0.1939(3) 0.4774(2) 0.6803(2) 0.0396(10) Uani 1 1 d . . . . .
C57 C -0.1968(3) 0.4001(2) 0.6981(2) 0.0435(10) Uani 1 1 d . . . . .
C58 C -0.0975(3) 0.3601(2) 0.7118(2) 0.0400(10) Uani 1 1 d . . . . .
C59 C -0.0352(3) 0.4127(2) 0.70231(18) 0.0347(9) Uani 1 1 d . . . . .
C60 C 0.0724(3) 0.3948(2) 0.71078(19) 0.0370(9) Uani 1 1 d . . . . .
H60A H 0.1048 0.3446 0.7258 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1364(3) 0.4419(2) 0.6997(2) 0.0379(9) Uani 1 1 d . . . . .
C62 C 0.2466(4) 0.4219(2) 0.7090(3) 0.0542(12) Uani 1 1 d . . . . .
C63 C 0.2796(4) 0.4842(2) 0.6924(3) 0.0556(13) Uani 1 1 d . . . . .
C64 C 0.1899(3) 0.5422(2) 0.6710(2) 0.0391(9) Uani 1 1 d . . . . .
C65 C 0.1894(3) 0.6144(2) 0.64748(19) 0.0369(9) Uani 1 1 d . . . . .
H65A H 0.2545 0.6258 0.6460 0.044 Uiso 1 1 calc R U . . .
C66 C 0.1065(3) 0.6726(2) 0.62576(18) 0.0327(8) Uani 1 1 d . . . . .
C67 C 0.1145(3) 0.7471(2) 0.60469(18) 0.0352(9) Uani 1 1 d . . . . .
C68 C 0.0204(3) 0.7874(2) 0.58451(18) 0.0328(8) Uani 1 1 d . . . . .
C69 C -0.0476(3) 0.7361(2) 0.59455(17) 0.0321(8) Uani 1 1 d . . . . .
C70 C -0.1515(3) 0.7526(2) 0.58086(17) 0.0312(8) Uani 1 1 d . . . . .
C71 C -0.4177(4) 0.7980(2) 0.5730(2) 0.0491(11) Uani 1 1 d . . . . .
H71A H -0.4603 0.7811 0.5490 0.059 Uiso 1 1 calc R U . . .
H71B H -0.3741 0.8256 0.5415 0.059 Uiso 1 1 calc R U . . .
C72 C -0.5002(3) 0.8535(2) 0.6303(2) 0.0545(12) Uani 1 1 d . . . . .
H72A H -0.5465 0.8995 0.6125 0.082 Uiso 1 1 calc R U . . .
H72B H -0.4587 0.8687 0.6555 0.082 Uiso 1 1 calc R U . . .
H72C H -0.5484 0.8280 0.6596 0.082 Uiso 1 1 calc R U . . .
C73 C -0.4852(4) 0.6612(3) 0.6358(4) 0.114(3) Uani 1 1 d . . . . .
H73A H -0.4788 0.6095 0.6214 0.136 Uiso 1 1 calc R U . . .
H73B H -0.5322 0.7009 0.6121 0.136 Uiso 1 1 calc R U . . .
C75 C -0.2882(4) 0.3714(3) 0.6965(3) 0.0692(16) Uani 1 1 d . . . . .
H75A H -0.3619 0.4122 0.7150 0.083 Uiso 1 1 calc R U . . .
H75B H -0.2845 0.3261 0.7249 0.083 Uiso 1 1 calc R U . . .
C76 C -0.2783(6) 0.3477(4) 0.6234(4) 0.108(2) Uani 1 1 d . . . . .
H76A H -0.3341 0.3239 0.6248 0.162 Uiso 1 1 calc R U . . .
H76B H -0.2029 0.3107 0.6035 0.162 Uiso 1 1 calc R U . . .
H76C H -0.2917 0.3937 0.5966 0.162 Uiso 1 1 calc R U . . .
C77 C -0.0542(3) 0.2774(2) 0.7282(2) 0.0469(11) Uani 1 1 d . . . . .
H77A H -0.1185 0.2600 0.7481 0.056 Uiso 1 1 calc R U . . .
H77B H -0.0131 0.2725 0.7619 0.056 Uiso 1 1 calc R U . . .
C78 C 0.0242(4) 0.2244(2) 0.6676(2) 0.0532(12) Uani 1 1 d . . . . .
H78A H 0.0519 0.1713 0.6818 0.080 Uiso 1 1 calc R U . . .
H78B H 0.0877 0.2416 0.6472 0.080 Uiso 1 1 calc R U . . .
H78C H -0.0171 0.2266 0.6351 0.080 Uiso 1 1 calc R U . . .
C79 C 0.3105(4) 0.3457(3) 0.7323(3) 0.084(2) Uani 1 1 d . . . . .
H79A H 0.2568 0.3244 0.7630 0.101 Uiso 1 1 calc R U . . .
H79B H 0.3588 0.3538 0.7574 0.101 Uiso 1 1 calc R U . . .
C80 C 0.3835(6) 0.2873(4) 0.6749(5) 0.149(4) Uani 1 1 d . . . . .
H80A H 0.4239 0.2388 0.6925 0.223 Uiso 1 1 calc R U . . .
H80B H 0.4375 0.3078 0.6446 0.223 Uiso 1 1 calc R U . . .
H80C H 0.3359 0.2779 0.6507 0.223 Uiso 1 1 calc R U . . .
C81 C 0.3865(4) 0.4927(3) 0.6944(4) 0.095(2) Uani 1 1 d . . . . .
H81A H 0.4047 0.5299 0.6631 0.114 Uiso 0.58 1 d . U P A 1
H81B H 0.4481 0.4441 0.6833 0.114 Uiso 0.58 1 d . U P A 1
H81C H 0.4252 0.4548 0.7210 0.114 Uiso 0.42 1 d . U P A 2
H81D H 0.3761 0.5435 0.7089 0.114 Uiso 0.42 1 d . U P A 2
C82 C 0.3664(9) 0.5238(6) 0.7748(6) 0.102(5) Uani 0.580(12) 1 d . . P . .
H82A H 0.4394 0.5147 0.7824 0.153 Uiso 0.580(12) 1 calc R U P . .
H82B H 0.3265 0.4951 0.8067 0.153 Uiso 0.580(12) 1 calc R U P . .
H82C H 0.3221 0.5791 0.7806 0.153 Uiso 0.580(12) 1 calc R U P . .
C82A C 0.464(2) 0.4742(14) 0.6030(11) 0.163(10) Uiso 0.420(12) 1 d . . P . .
H82D H 0.4805 0.4204 0.5905 0.245 Uiso 0.420(12) 1 calc R U P . .
H82E H 0.5351 0.4839 0.5946 0.245 Uiso 0.420(12) 1 calc R U P . .
H82F H 0.4182 0.5088 0.5767 0.245 Uiso 0.420(12) 1 calc R U P . .
C83 C 0.2032(3) 0.7759(2) 0.6104(2) 0.0427(10) Uani 1 1 d . . . . .
H83A H 0.2052 0.8188 0.5799 0.051 Uiso 1 1 calc R U . . .
H83B H 0.2771 0.7339 0.5965 0.051 Uiso 1 1 calc R U . . .
C84 C 0.1833(4) 0.8039(3) 0.6811(3) 0.0612(13) Uani 1 1 d . . . . .
H84A H 0.2436 0.8220 0.6827 0.092 Uiso 1 1 calc R U . . .
H84B H 0.1823 0.7613 0.7114 0.092 Uiso 1 1 calc R U . . .
H84C H 0.1111 0.8463 0.6947 0.092 Uiso 1 1 calc R U . . .
C85 C -0.0002(3) 0.8683(2) 0.56053(19) 0.0379(9) Uani 1 1 d . . . . .
H85A H 0.0219 0.8972 0.5890 0.045 Uiso 1 1 calc R U . . .
H85B H -0.0816 0.8941 0.5660 0.045 Uiso 1 1 calc R U . . .
C86 C 0.0629(4) 0.8730(3) 0.4883(2) 0.0492(11) Uani 1 1 d . . . . .
H86A H 0.0550 0.9269 0.4784 0.074 Uiso 1 1 calc R U . . .
H86B H 0.0318 0.8533 0.4591 0.074 Uiso 1 1 calc R U . . .
H86C H 0.1425 0.8419 0.4808 0.074 Uiso 1 1 calc R U . . .
C87 C -0.2917(3) 0.7324(2) 0.7826(2) 0.0426(10) Uani 1 1 d . . . . .
H87A H -0.2861 0.7408 0.7348 0.051 Uiso 1 1 calc R U . . .
H87B H -0.3722 0.7483 0.8074 0.051 Uiso 1 1 calc R U . . .
C88 C -0.2349(4) 0.6487(2) 0.7924(2) 0.0502(11) Uani 1 1 d . . . . .
H88A H -0.2458 0.6397 0.8406 0.060 Uiso 1 1 calc R U . . .
H88B H -0.2694 0.6177 0.7750 0.060 Uiso 1 1 calc R U . . .
C89 C -0.0686(3) 0.6712(2) 0.7837(2) 0.0422(10) Uani 1 1 d . . . . .
H89A H 0.0129 0.6547 0.7613 0.051 Uiso 1 1 calc R U . . .
H89B H -0.0788 0.6640 0.8320 0.051 Uiso 1 1 calc R U . . .
C90 C -0.1230(3) 0.7544(2) 0.7717(2) 0.0409(10) Uani 1 1 d . . . . .
H90A H -0.0888 0.7859 0.7887 0.049 Uiso 1 1 calc R U . . .
H90B H -0.1115 0.7622 0.7233 0.049 Uiso 1 1 calc R U . . .
C91 C -0.4585(3) 1.0379(2) 0.94450(19) 0.0378(9) Uani 1 1 d . . . . .
H91A H -0.4405 1.0449 0.8959 0.045 Uiso 1 1 calc R U . . .
H91B H -0.4403 1.0765 0.9651 0.045 Uiso 1 1 calc R U . . .
C92 C -0.5811(3) 1.0501(2) 0.97192(17) 0.0366(9) Uani 1 1 d . . . . .
H92A H -0.6262 1.1031 0.9631 0.044 Uiso 1 1 calc R U . . .
H92B H -0.6000 1.0133 0.9495 0.044 Uiso 1 1 calc R U . . .
C93 C 0.0225(4) 0.5678(2) 0.4903(2) 0.0512(12) Uani 1 1 d . . . . .
H93A H 0.0933 0.5513 0.4538 0.061 Uiso 1 1 calc R U . . .
H93B H 0.0021 0.6233 0.5006 0.061 Uiso 1 1 calc R U . . .
C94 C 0.0679(4) 0.4443(2) 0.5315(2) 0.0539(13) Uani 1 1 d . . . . .
H94A H 0.0794 0.4131 0.5708 0.065 Uiso 1 1 calc R U . . .
H94B H 0.1390 0.4271 0.4954 0.065 Uiso 1 1 calc R U . . .
C74 C -0.5476(6) 0.6767(5) 0.7283(6) 0.178(5) Uani 1 1 d . . . . .
H74A H -0.6274 0.6833 0.7398 0.267 Uiso 1 1 calc R U . . .
H74B H -0.5396 0.7232 0.7428 0.267 Uiso 1 1 calc R U . . .
H74C H -0.5085 0.6319 0.7507 0.267 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.073(3) . ?
Mg1 N3 2.079(3) . ?
Mg1 N2 2.080(3) . ?
Mg1 N4 2.080(3) . ?
Mg1 O1 2.163(3) . ?
Mg1 O3 2.174(3) . ?
Mg2 N9 2.065(3) . ?
Mg2 N6 2.069(3) . ?
Mg2 N7 2.070(3) . ?
Mg2 N8 2.070(3) . ?
Mg2 O4 2.246(3) . ?
Mg2 O2 2.272(3) . ?
O1 C87 1.425(4) . ?
O1 C90 1.443(4) . ?
O2 C88 1.443(5) . ?
O2 C89 1.444(5) . ?
O3 C92 1.429(4) 2_477 ?
O3 C91 1.440(4) . ?
O4 C94 1.430(5) . ?
O4 C93 1.438(5) . ?
N1 C1 1.363(4) . ?
N1 C4 1.371(4) . ?
N2 C9 1.368(5) . ?
N2 C6 1.369(5) . ?
N3 C11 1.365(4) . ?
N3 C14 1.373(5) . ?
N4 C16 1.362(4) . ?
N4 C19 1.376(4) . ?
N5 C45 1.375(4) . ?
N5 C38 1.385(4) . ?
N5 H5A 0.8800 . ?
N6 C54 1.371(5) . ?
N6 C51 1.380(4) . ?
N7 C56 1.361(5) . ?
N7 C59 1.370(4) . ?
N8 C64 1.366(5) . ?
N8 C61 1.377(4) . ?
N9 C66 1.374(4) . ?
N9 C69 1.376(4) . ?
C1 C20 1.438(5) . ?
C1 C2 1.476(5) . ?
C2 C3 1.365(5) . ?
C2 C21 1.510(5) . ?
C3 C4 1.448(5) . ?
C3 C23 1.511(5) . ?
C4 C5 1.412(5) . ?
C5 C6 1.375(5) . ?
C5 H5B 0.9500 . ?
C6 C7 1.478(5) . ?
C7 C8 1.339(6) . ?
C7 C25 1.496(6) . ?
C8 C9 1.462(5) . ?
C8 C27 1.516(5) . ?
C9 C10 1.387(5) . ?
C10 C11 1.406(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.456(6) . ?
C12 C13 1.368(5) . ?
C12 C29 1.507(6) . ?
C13 C14 1.447(5) . ?
C13 C31 1.492(6) . ?
C14 C15 1.389(5) . ?
C15 C16 1.389(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.455(5) . ?
C17 C18 1.369(5) . ?
C17 C33 1.486(5) . ?
C18 C19 1.490(5) . ?
C18 C35 1.503(5) . ?
C19 C20 1.409(5) . ?
C20 C37 1.514(5) . ?
C21 C22 1.535(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.536(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.612(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.494(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.512(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.499(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.566(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.508(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.489(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.380(5) . ?
C39 C42 1.434(5) . ?
C39 C40 1.493(5) . ?
C40 C41 1.525(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.363(5) . ?
C42 C43 1.522(5) . ?
C43 C44 1.521(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.504(5) . ?
C46 C70 1.532(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 C70 1.427(5) . ?
C51 C52 1.462(5) . ?
C52 C53 1.365(5) . ?
C52 C71 1.510(5) . ?
C53 C54 1.435(5) . ?
C53 C73 1.506(6) . ?
C54 C55 1.394(5) . ?
C55 C56 1.395(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.466(5) . ?
C57 C58 1.367(5) . ?
C57 C75 1.495(6) . ?
C58 C59 1.456(5) . ?
C58 C77 1.487(5) . ?
C59 C60 1.407(5) . ?
C60 C61 1.386(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.444(5) . ?
C62 C63 1.363(6) . ?
C62 C79 1.499(6) . ?
C63 C64 1.452(5) . ?
C63 C81 1.495(7) . ?
C64 C65 1.392(5) . ?
C65 C66 1.401(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.450(5) . ?
C67 C68 1.377(5) . ?
C67 C83 1.488(5) . ?
C68 C69 1.494(5) . ?
C68 C85 1.504(5) . ?
C69 C70 1.411(5) . ?
C71 C72 1.523(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.879(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 C76 1.580(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.535(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.526(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.736(13) . ?
C81 C82A 1.89(2) . ?
C81 H81A 0.9644 . ?
C81 H81B 0.9650 . ?
C81 H81C 0.9608 . ?
C81 H81D 0.9594 . ?
C82 H81C 1.5818 . ?
C82 H81D 1.3866 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82A H81A 1.5190 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83 C84 1.523(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.522(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.495(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.492(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.501(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O3 1.429(4) 2_477 ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.487(6) 2_566 ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C93 1.487(6) 2_566 ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N3 179.65(13) . . ?
N1 Mg1 N2 92.30(12) . . ?
N3 Mg1 N2 87.84(12) . . ?
N1 Mg1 N4 88.52(11) . . ?
N3 Mg1 N4 91.33(12) . . ?
N2 Mg1 N4 178.86(13) . . ?
N1 Mg1 O1 87.32(11) . . ?
N3 Mg1 O1 92.36(12) . . ?
N2 Mg1 O1 91.81(11) . . ?
N4 Mg1 O1 87.45(11) . . ?
N1 Mg1 O3 87.53(11) . . ?
N3 Mg1 O3 92.79(11) . . ?
N2 Mg1 O3 88.12(11) . . ?
N4 Mg1 O3 92.70(11) . . ?
O1 Mg1 O3 174.84(11) . . ?
N9 Mg2 N6 87.34(12) . . ?
N9 Mg2 N7 179.01(13) . . ?
N6 Mg2 N7 92.09(12) . . ?
N9 Mg2 N8 92.24(12) . . ?
N6 Mg2 N8 179.20(14) . . ?
N7 Mg2 N8 88.34(12) . . ?
N9 Mg2 O4 88.14(11) . . ?
N6 Mg2 O4 91.53(11) . . ?
N7 Mg2 O4 91.07(12) . . ?
N8 Mg2 O4 89.14(11) . . ?
N9 Mg2 O2 92.00(11) . . ?
N6 Mg2 O2 91.84(11) . . ?
N7 Mg2 O2 88.82(12) . . ?
N8 Mg2 O2 87.50(11) . . ?
O4 Mg2 O2 176.64(11) . . ?
C87 O1 C90 110.7(3) . . ?
C87 O1 Mg1 127.3(2) . . ?
C90 O1 Mg1 121.9(2) . . ?
C88 O2 C89 108.4(3) . . ?
C88 O2 Mg2 122.8(2) . . ?
C89 O2 Mg2 120.4(2) . . ?
C92 O3 C91 110.2(3) 2_477 . ?
C92 O3 Mg1 123.0(2) 2_477 . ?
C91 O3 Mg1 122.2(2) . . ?
C94 O4 C93 108.2(3) . . ?
C94 O4 Mg2 123.9(2) . . ?
C93 O4 Mg2 122.7(2) . . ?
C1 N1 C4 107.7(3) . . ?
C1 N1 Mg1 128.9(2) . . ?
C4 N1 Mg1 123.3(2) . . ?
C9 N2 C6 107.6(3) . . ?
C9 N2 Mg1 128.0(3) . . ?
C6 N2 Mg1 124.3(2) . . ?
C11 N3 C14 105.8(3) . . ?
C11 N3 Mg1 128.2(3) . . ?
C14 N3 Mg1 125.7(2) . . ?
C16 N4 C19 108.4(3) . . ?
C16 N4 Mg1 123.5(2) . . ?
C19 N4 Mg1 128.0(2) . . ?
C45 N5 C38 110.2(3) . . ?
C45 N5 H5A 124.9 . . ?
C38 N5 H5A 124.9 . . ?
C54 N6 C51 107.0(3) . . ?
C54 N6 Mg2 122.9(2) . . ?
C51 N6 Mg2 130.0(2) . . ?
C56 N7 C59 106.4(3) . . ?
C56 N7 Mg2 125.5(2) . . ?
C59 N7 Mg2 127.8(2) . . ?
C64 N8 C61 106.9(3) . . ?
C64 N8 Mg2 125.4(2) . . ?
C61 N8 Mg2 127.7(3) . . ?
C66 N9 C69 108.1(3) . . ?
C66 N9 Mg2 122.9(2) . . ?
C69 N9 Mg2 128.9(2) . . ?
N1 C1 C20 122.8(3) . . ?
N1 C1 C2 109.1(3) . . ?
C20 C1 C2 128.1(3) . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 C21 121.2(3) . . ?
C1 C2 C21 132.5(3) . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 C23 128.2(3) . . ?
C4 C3 C23 124.5(3) . . ?
N1 C4 C5 125.7(3) . . ?
N1 C4 C3 109.6(3) . . ?
C5 C4 C3 124.5(3) . . ?
C6 C5 C4 129.2(3) . . ?
C6 C5 H5B 115.4 . . ?
C4 C5 H5B 115.4 . . ?
N2 C6 C5 125.1(3) . . ?
N2 C6 C7 109.0(3) . . ?
C5 C6 C7 125.9(4) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 C25 128.3(4) . . ?
C6 C7 C25 125.0(4) . . ?
C7 C8 C9 107.9(3) . . ?
C7 C8 C27 127.8(4) . . ?
C9 C8 C27 124.2(4) . . ?
N2 C9 C10 124.3(3) . . ?
N2 C9 C8 108.9(3) . . ?
C10 C9 C8 126.8(4) . . ?
C9 C10 C11 127.7(4) . . ?
C9 C10 H10A 116.2 . . ?
C11 C10 H10A 116.2 . . ?
N3 C11 C10 123.8(4) . . ?
N3 C11 C12 110.4(3) . . ?
C10 C11 C12 125.7(4) . . ?
C13 C12 C11 106.7(3) . . ?
C13 C12 C29 126.5(4) . . ?
C11 C12 C29 126.6(4) . . ?
C12 C13 C14 105.9(3) . . ?
C12 C13 C31 128.1(4) . . ?
C14 C13 C31 125.9(4) . . ?
N3 C14 C15 123.0(3) . . ?
N3 C14 C13 111.1(3) . . ?
C15 C14 C13 125.9(4) . . ?
C16 C15 C14 130.2(4) . . ?
C16 C15 H15A 114.9 . . ?
C14 C15 H15A 114.9 . . ?
N4 C16 C15 126.0(3) . . ?
N4 C16 C17 110.0(3) . . ?
C15 C16 C17 124.0(3) . . ?
C18 C17 C16 106.8(3) . . ?
C18 C17 C33 129.0(3) . . ?
C16 C17 C33 123.9(3) . . ?
C17 C18 C19 106.8(3) . . ?
C17 C18 C35 120.9(3) . . ?
C19 C18 C35 132.3(3) . . ?
N4 C19 C20 123.8(3) . . ?
N4 C19 C18 107.9(3) . . ?
C20 C19 C18 128.3(3) . . ?
C19 C20 C1 127.7(3) . . ?
C19 C20 C37 116.8(3) . . ?
C1 C20 C37 115.6(3) . . ?
C2 C21 C22 113.5(3) . . ?
C2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.0(3) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 110.8(4) . . ?
C7 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C8 113.3(4) . . ?
C28 C27 H27A 108.9 . . ?
C8 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C8 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 110.9(6) . . ?
C12 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.6(4) . . ?
C13 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C13 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 111.2(4) . . ?
C17 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C17 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 114.7(4) . . ?
C18 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C18 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 114.0(3) . . ?
C38 C37 H37A 108.8 . . ?
C20 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C20 C37 H37B 108.8 . . ?
H37A C37 H37B 107.6 . . ?
C39 C38 N5 107.1(3) . . ?
C39 C38 C37 129.9(3) . . ?
N5 C38 C37 123.0(3) . . ?
C38 C39 C42 107.0(3) . . ?
C38 C39 C40 125.8(4) . . ?
C42 C39 C40 127.1(3) . . ?
C39 C40 C41 113.5(3) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C39 108.2(3) . . ?
C45 C42 C43 125.0(3) . . ?
C39 C42 C43 126.8(3) . . ?
C44 C43 C42 112.6(3) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 N5 107.5(3) . . ?
C42 C45 C46 128.9(3) . . ?
N5 C45 C46 123.5(3) . . ?
C45 C46 C70 119.6(3) . . ?
C45 C46 H46A 107.4 . . ?
C70 C46 H46A 107.4 . . ?
C45 C46 H46B 107.4 . . ?
C70 C46 H46B 107.4 . . ?
H46A C46 H46B 106.9 . . ?
N6 C51 C70 122.7(3) . . ?
N6 C51 C52 109.3(3) . . ?
C70 C51 C52 128.1(3) . . ?
C53 C52 C51 106.0(3) . . ?
C53 C52 C71 120.4(3) . . ?
C51 C52 C71 133.4(4) . . ?
C52 C53 C54 108.0(4) . . ?
C52 C53 C73 128.5(4) . . ?
C54 C53 C73 123.3(4) . . ?
N6 C54 C55 126.2(3) . . ?
N6 C54 C53 109.6(3) . . ?
C55 C54 C53 124.1(4) . . ?
C54 C55 C56 129.3(4) . . ?
C54 C55 H55A 115.3 . . ?
C56 C55 H55A 115.3 . . ?
N7 C56 C55 123.5(3) . . ?
N7 C56 C57 110.6(3) . . ?
C55 C56 C57 125.9(4) . . ?
C58 C57 C56 106.0(3) . . ?
C58 C57 C75 128.2(4) . . ?
C56 C57 C75 125.6(4) . . ?
C57 C58 C59 106.6(3) . . ?
C57 C58 C77 128.2(4) . . ?
C59 C58 C77 125.0(4) . . ?
N7 C59 C60 124.1(3) . . ?
N7 C59 C58 110.4(3) . . ?
C60 C59 C58 125.5(3) . . ?
C61 C60 C59 127.4(3) . . ?
C61 C60 H60A 116.3 . . ?
C59 C60 H60A 116.3 . . ?
N8 C61 C60 124.4(3) . . ?
N8 C61 C62 109.4(3) . . ?
C60 C61 C62 126.1(3) . . ?
C63 C62 C61 107.3(3) . . ?
C63 C62 C79 127.8(4) . . ?
C61 C62 C79 124.9(4) . . ?
C62 C63 C64 106.4(4) . . ?
C62 C63 C81 128.0(4) . . ?
C64 C63 C81 125.6(4) . . ?
N8 C64 C65 123.9(3) . . ?
N8 C64 C63 109.9(3) . . ?
C65 C64 C63 126.2(4) . . ?
C64 C65 C66 129.1(4) . . ?
C64 C65 H65A 115.5 . . ?
C66 C65 H65A 115.5 . . ?
N9 C66 C65 126.3(3) . . ?
N9 C66 C67 110.1(3) . . ?
C65 C66 C67 123.7(3) . . ?
C68 C67 C66 107.1(3) . . ?
C68 C67 C83 127.3(3) . . ?
C66 C67 C83 125.4(3) . . ?
C67 C68 C69 106.4(3) . . ?
C67 C68 C85 121.6(3) . . ?
C69 C68 C85 132.0(3) . . ?
N9 C69 C70 124.6(3) . . ?
N9 C69 C68 108.3(3) . . ?
C70 C69 C68 127.1(3) . . ?
C69 C70 C51 125.8(3) . . ?
C69 C70 C46 116.4(3) . . ?
C51 C70 C46 117.4(3) . . ?
C52 C71 C72 113.3(3) . . ?
C52 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
C52 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 105.5(5) . . ?
C53 C73 H73A 110.6 . . ?
C74 C73 H73A 110.6 . . ?
C53 C73 H73B 110.6 . . ?
C74 C73 H73B 110.6 . . ?
H73A C73 H73B 108.8 . . ?
C57 C75 C76 111.7(4) . . ?
C57 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C57 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 113.4(3) . . ?
C58 C77 H77A 108.9 . . ?
C78 C77 H77A 108.9 . . ?
C58 C77 H77B 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 112.5(5) . . ?
C62 C79 H79A 109.1 . . ?
C80 C79 H79A 109.1 . . ?
C62 C79 H79B 109.1 . . ?
C80 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 107.0(6) . . ?
C63 C81 C82A 98.8(9) . . ?
C82 C81 C82A 153.4(9) . . ?
C63 C81 H81A 110.8 . . ?
C82 C81 H81A 110.0 . . ?
C82A C81 H81A 53.0 . . ?
C63 C81 H81B 110.8 . . ?
C82 C81 H81B 110.3 . . ?
C82A C81 H81B 64.7 . . ?
H81A C81 H81B 108.0 . . ?
C63 C81 H81C 112.7 . . ?
C82 C81 H81C 64.5 . . ?
C82A C81 H81C 111.2 . . ?
C63 C81 H81D 112.8 . . ?
C82 C81 H81D 52.9 . . ?
C82A C81 H81D 111.1 . . ?
H81C C81 H81D 109.8 . . ?
C81 C82 H81C 33.3 . . ?
C81 C82 H81D 33.5 . . ?
H81C C82 H81D 63.5 . . ?
C81 C82 H82A 109.5 . . ?
H81C C82 H82A 88.9 . . ?
H81D C82 H82A 106.9 . . ?
C81 C82 H82B 109.5 . . ?
H81C C82 H82B 93.5 . . ?
H81D C82 H82B 136.2 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H81C C82 H82C 142.5 . . ?
H81D C82 H82C 79.7 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82A H81A 30.5 . . ?
C81 C82A H82D 109.5 . . ?
H81A C82A H82D 139.8 . . ?
C81 C82A H82E 109.5 . . ?
H81A C82A H82E 94.3 . . ?
H82D C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H81A C82A H82F 91.3 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C67 C83 C84 112.2(3) . . ?
C67 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
C67 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 114.3(3) . . ?
C68 C85 H85A 108.7 . . ?
C86 C85 H85A 108.7 . . ?
C68 C85 H85B 108.7 . . ?
C86 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O1 C87 C88 110.8(3) . . ?
O1 C87 H87A 109.5 . . ?
C88 C87 H87A 109.5 . . ?
O1 C87 H87B 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
O2 C88 C87 111.1(3) . . ?
O2 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
O2 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
O2 C89 C90 110.9(3) . . ?
O2 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
O2 C89 H89B 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 108.0 . . ?
O1 C90 C89 109.2(3) . . ?
O1 C90 H90A 109.8 . . ?
C89 C90 H90A 109.8 . . ?
O1 C90 H90B 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
O3 C91 C92 110.0(3) . . ?
O3 C91 H91A 109.7 . . ?
C92 C91 H91A 109.7 . . ?
O3 C91 H91B 109.7 . . ?
C92 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?
O3 C92 C91 110.1(3) 2_477 . ?
O3 C92 H92A 109.6 2_477 . ?
C91 C92 H92A 109.6 . . ?
O3 C92 H92B 109.6 2_477 . ?
C91 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
O4 C93 C94 110.2(3) . 2_566 ?
O4 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 2_566 . ?
O4 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 2_566 . ?
H93A C93 H93B 108.1 . . ?
O4 C94 C93 110.3(3) . 2_566 ?
O4 C94 H94A 109.6 . . ?
C93 C94 H94A 109.6 2_566 . ?
O4 C94 H94B 109.6 . . ?
C93 C94 H94B 109.6 2_566 . ?
H94A C94 H94B 108.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3

