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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_TWM164TW52I
_database_code_depnum_ccdc_archive 'CCDC 1059916'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H47 Cl2 N3 Zn, C4 H8 O'
_chemical_formula_sum            'C47 H55 Cl2 N3 O Zn'
_chemical_formula_weight         814.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.5162(5)
_cell_length_b                   9.5686(5)
_cell_length_c                   13.6954(7)
_cell_angle_alpha                108.253(2)
_cell_angle_beta                 92.6578(19)
_cell_angle_gamma                112.893(2)
_cell_volume                     1070.67(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      5.14
_cell_measurement_theta_max      72.23

_exptl_crystal_description       Rod
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    2.228
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6972
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.463
_diffrn_reflns_theta_max         71.469
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             6972
_reflns_number_gt                6904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.949

_reflns_special_details          
; 
 _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. 
 
 029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......      0.949 Note
 Three circle fixed Chi so some areas of reciprocal space unattainable.
;

_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 4-component twin. 
 BASFs  0.700041 0.05598   0.23975   0.00426 
 Component 1 70.00%
 Component 2 5.60%
 Inverted component 1 23.98%
 Inverted component 2 0.43%
 Sum (due to rounding) = 100.01%
 The structure is partially racemic about 24% of the time.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+0.2434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3037 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.016(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6972
_refine_ls_number_parameters     507
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.043
_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
Zn1 Zn 0.32537(3) 0.26949(4) 0.35074(3) 0.01816(14) Uani 1 1 d . . . . .
Cl1 Cl 0.49117(10) 0.52765(11) 0.44968(7) 0.0252(2) Uani 1 1 d . . . . .
Cl2 Cl 0.08293(9) 0.20182(12) 0.28391(7) 0.0278(2) Uani 1 1 d . . . . .
C1 C 0.3428(4) 0.2533(5) 0.1050(3) 0.0210(7) Uani 1 1 d . . . . .
N1 N 0.4190(3) 0.2555(4) 0.1992(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.3605(5) 0.4010(6) 0.0942(3) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.4857(3) 0.1723(4) 0.3549(2) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.2837(5) 0.3896(6) -0.0001(3) 0.0290(9) Uani 1 1 d . . . . .
H3 H 0.2953 0.4866 -0.0109 0.035 Uiso 1 1 calc R U . . .
N3 N 0.2774(3) 0.1472(4) 0.4768(2) 0.0191(6) Uani 1 1 d . . . . .
C4 C 0.1924(5) 0.2424(6) -0.0770(3) 0.0315(9) Uani 1 1 d . . . . .
H4 H 0.1444 0.2389 -0.1406 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1699(5) 0.0990(6) -0.0624(3) 0.0302(9) Uani 1 1 d . . . . .
H5 H 0.1032 -0.0023 -0.1150 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2446(5) 0.1019(5) 0.0293(3) 0.0244(8) Uani 1 1 d . . . . .
C7 C 0.4488(6) 0.5634(6) 0.1812(4) 0.0327(9) Uani 1 1 d . . . . .
H7 H 0.5137 0.5487 0.2334 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3327(8) 0.6199(8) 0.2367(4) 0.0485(13) Uani 1 1 d . . . . .
H8A H 0.2636 0.5353 0.2603 0.073 Uiso 1 1 calc R U . . .
H8B H 0.2710 0.6399 0.1879 0.073 Uiso 1 1 calc R U . . .
H8C H 0.3898 0.7203 0.2974 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5571(7) 0.6947(6) 0.1436(4) 0.0416(11) Uani 1 1 d . . . . .
H9A H 0.4949 0.7197 0.0983 0.062 Uiso 1 1 calc R U . . .
H9B H 0.6259 0.6551 0.1042 0.062 Uiso 1 1 calc R U . . .
H9C H 0.6197 0.7932 0.2043 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2089(5) -0.0585(5) 0.0445(3) 0.0313(9) Uani 1 1 d . . . . .
H10 H 0.2704 -0.0344 0.1137 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0350(6) -0.1439(6) 0.0469(4) 0.0408(11) Uani 1 1 d . . . . .
H11A H 0.0154 -0.2413 0.0637 0.061 Uiso 1 1 calc R U . . .
H11B H -0.0273 -0.1750 -0.0218 0.061 Uiso 1 1 calc R U . . .
H11C H 0.0062 -0.0695 0.1003 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2543(6) -0.1710(6) -0.0405(4) 0.0378(10) Uani 1 1 d . . . . .
H12A H 0.3657 -0.1172 -0.0398 0.057 Uiso 1 1 calc R U . . .
H12B H 0.1951 -0.1963 -0.1091 0.057 Uiso 1 1 calc R U . . .
H12C H 0.2314 -0.2719 -0.0274 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5405(4) 0.2289(4) 0.1993(3) 0.0177(7) Uani 1 1 d . . . . .
C14 C 0.6336(4) 0.2191(5) 0.1141(3) 0.0200(7) Uani 1 1 d . . . . .
C15 C 0.6944(5) 0.3489(6) 0.0801(3) 0.0269(8) Uani 1 1 d . . . . .
H15 H 0.6738 0.4415 0.1086 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7860(5) 0.3426(7) 0.0037(4) 0.0364(10) Uani 1 1 d . . . . .
H16 H 0.8303 0.4325 -0.0184 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8127(5) 0.2058(7) -0.0400(4) 0.0388(11) Uani 1 1 d . . . . .
H17 H 0.8727 0.2007 -0.0934 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7523(5) 0.0774(7) -0.0060(4) 0.0362(10) Uani 1 1 d . . . . .
H18 H 0.7708 -0.0163 -0.0359 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6642(5) 0.0845(5) 0.0719(3) 0.0276(8) Uani 1 1 d . . . . .
H19 H 0.6248 -0.0033 0.0964 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5921(4) 0.2005(4) 0.2935(3) 0.0178(7) Uani 1 1 d . . . . .
C21 C 0.7360(4) 0.2021(5) 0.3175(3) 0.0214(7) Uani 1 1 d . . . . .
H21 H 0.8104 0.2237 0.2740 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7691(4) 0.1713(5) 0.4066(3) 0.0225(8) Uani 1 1 d . . . . .
H22 H 0.8665 0.1706 0.4245 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6584(4) 0.1416(5) 0.4690(3) 0.0219(7) Uani 1 1 d . . . . .
H23 H 0.6790 0.1211 0.5304 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5172(4) 0.1425(4) 0.4402(3) 0.0184(7) Uani 1 1 d . . . . .
C25 C 0.3888(4) 0.1137(5) 0.5018(3) 0.0181(7) Uani 1 1 d . . . . .
C26 C 0.4052(4) 0.0488(5) 0.5854(3) 0.0187(7) Uani 1 1 d . . . . .
C27 C 0.4338(4) -0.0887(5) 0.5642(3) 0.0222(7) Uani 1 1 d . . . . .
H27 H 0.4321 -0.1499 0.4942 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4649(4) -0.1363(5) 0.6456(3) 0.0240(8) Uani 1 1 d . . . . .
H28 H 0.4835 -0.2308 0.6308 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4690(4) -0.0478(5) 0.7479(3) 0.0267(8) Uani 1 1 d . . . . .
H29 H 0.4925 -0.0799 0.8032 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4385(5) 0.0884(5) 0.7696(3) 0.0270(8) Uani 1 1 d . . . . .
H30 H 0.4408 0.1494 0.8398 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4046(4) 0.1351(5) 0.6883(3) 0.0223(8) Uani 1 1 d . . . . .
H31 H 0.3808 0.2264 0.7030 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1406(4) 0.1027(5) 0.5230(3) 0.0192(7) Uani 1 1 d . . . . .
C33 C 0.1166(4) 0.2234(5) 0.5984(3) 0.0207(7) Uani 1 1 d . . . . .
C34 C -0.0159(4) 0.1778(5) 0.6430(3) 0.0237(8) Uani 1 1 d . . . . .
H34 H -0.0334 0.2582 0.6956 0.028 Uiso 1 1 calc R U . . .
C35 C -0.1222(4) 0.0154(6) 0.6106(3) 0.0269(8) Uani 1 1 d . . . . .
H35 H -0.2099 -0.0150 0.6428 0.032 Uiso 1 1 calc R U . . .
C36 C -0.1003(4) -0.1016(5) 0.5318(3) 0.0268(9) Uani 1 1 d . . . . .
H36 H -0.1763 -0.2112 0.5078 0.032 Uiso 1 1 calc R U . . .
C37 C 0.0324(4) -0.0610(5) 0.4866(3) 0.0235(8) Uani 1 1 d . . . . .
C38 C 0.2235(4) 0.4032(5) 0.6302(3) 0.0212(7) Uani 1 1 d . . . . .
H38 H 0.3212 0.4128 0.6029 0.025 Uiso 1 1 calc R U . . .
C39 C 0.2677(5) 0.4949(5) 0.7485(3) 0.0279(8) Uani 1 1 d . . . . .
H39A H 0.3100 0.4391 0.7820 0.042 Uiso 1 1 calc R U . . .
H39B H 0.1754 0.4986 0.7758 0.042 Uiso 1 1 calc R U . . .
H39C H 0.3463 0.6060 0.7637 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1447(5) 0.4802(5) 0.5776(3) 0.0282(9) Uani 1 1 d . . . . .
H40A H 0.0452 0.4660 0.5999 0.042 Uiso 1 1 calc R U . . .
H40B H 0.1264 0.4275 0.5013 0.042 Uiso 1 1 calc R U . . .
H40C H 0.2119 0.5964 0.5978 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0475(5) -0.1939(5) 0.3975(4) 0.0289(9) Uani 1 1 d . . . . .
H41 H 0.1561 -0.1512 0.3847 0.035 Uiso 1 1 calc R U . . .
C42 C 0.0156(9) -0.3452(8) 0.4209(6) 0.0546(15) Uani 1 1 d . . . . .
H42A H -0.0944 -0.3966 0.4247 0.082 Uiso 1 1 calc R U . . .
H42B H 0.0803 -0.3170 0.4880 0.082 Uiso 1 1 calc R U . . .
H42C H 0.0400 -0.4207 0.3651 0.082 Uiso 1 1 calc R U . . .
C43 C -0.0643(11) -0.2337(8) 0.2978(5) 0.067(2) Uani 1 1 d . . . . .
H43A H -0.1718 -0.2797 0.3080 0.101 Uiso 1 1 calc R U . . .
H43B H -0.0494 -0.3127 0.2385 0.101 Uiso 1 1 calc R U . . .
H43C H -0.0429 -0.1340 0.2834 0.101 Uiso 1 1 calc R U . . .
C51 C 0.6912(7) 0.5629(8) 0.8411(6) 0.0573(15) Uani 1 1 d . . . . .
H51A H 0.5803 0.4845 0.8215 0.069 Uiso 1 1 calc R U . . .
H51B H 0.7279 0.5865 0.9158 0.069 Uiso 1 1 calc R U . . .
O51 O 0.7062(7) 0.7047(6) 0.8275(4) 0.0675(13) Uani 1 1 d . . . . .
C52 C 0.7841(7) 0.4893(8) 0.7749(5) 0.0507(13) Uani 1 1 d . . . . .
H52A H 0.7437 0.3707 0.7591 0.061 Uiso 0.65 1 calc R U P A 1
H52B H 0.8960 0.5431 0.8071 0.061 Uiso 0.65 1 calc R U P A 1
H52C H 0.7202 0.3736 0.7313 0.061 Uiso 0.35 1 calc R U P B 2
H52D H 0.8762 0.4990 0.8181 0.061 Uiso 0.35 1 calc R U P B 2
C53 C 0.7523(16) 0.5289(18) 0.6777(9) 0.072(3) Uani 0.65 1 d . U P C 1
H53A H 0.6527 0.4461 0.6308 0.086 Uiso 0.65 1 calc R U P C 1
H53B H 0.8377 0.5401 0.6378 0.086 Uiso 0.65 1 calc R U P C 1
C53B C 0.840(3) 0.617(4) 0.6945(17) 0.070(4) Uani 0.35 1 d . U P C 2
H53C H 0.9517 0.6927 0.7130 0.084 Uiso 0.35 1 calc R U P C 2
H53D H 0.8091 0.5536 0.6183 0.084 Uiso 0.35 1 calc R U P C 2
C54 C 0.7452(10) 0.6936(11) 0.7314(5) 0.070(2) Uani 1 1 d . . . . .
H54A H 0.8476 0.7836 0.7396 0.084 Uiso 0.65 1 calc R U P C 1
H54B H 0.6672 0.7036 0.6870 0.084 Uiso 0.65 1 calc R U P C 1
H54C H 0.7961 0.8057 0.7315 0.084 Uiso 0.35 1 calc R U P C 2
H54D H 0.6470 0.6373 0.6792 0.084 Uiso 0.35 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
Zn1 N2 2.079(3) . ?
Zn1 Cl2 2.2023(9) . ?
Zn1 Cl1 2.2583(9) . ?
Zn1 N1 2.283(3) . ?
Zn1 N3 2.342(3) . ?
C1 C6 1.401(6) . ?
C1 C2 1.412(6) . ?
C1 N1 1.441(4) . ?
N1 C13 1.277(5) . ?
C2 C3 1.406(5) . ?
C2 C7 1.507(6) . ?
N2 C24 1.335(5) . ?
N2 C20 1.347(5) . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
N3 C25 1.281(5) . ?
N3 C32 1.446(4) . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(6) . ?
C7 C9 1.534(6) . ?
C7 C8 1.541(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.526(7) . ?
C10 C11 1.542(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C20 1.498(5) . ?
C13 C14 1.500(5) . ?
C14 C19 1.385(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C21 C22 1.392(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.503(5) . ?
C25 C26 1.493(5) . ?
C26 C27 1.392(6) . ?
C26 C31 1.394(6) . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.391(6) . ?
C32 C37 1.404(6) . ?
C33 C34 1.401(5) . ?
C33 C38 1.520(5) . ?
C34 C35 1.392(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.520(6) . ?
C38 C39 1.527(5) . ?
C38 C40 1.528(6) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.498(7) . ?
C41 C43 1.538(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 O51 1.381(8) . ?
C51 C52 1.504(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O51 C54 1.368(9) . ?
C52 C53 1.542(14) . ?
C52 C53B 1.84(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C53 C54 1.545(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53B C54 1.39(2) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 Cl2 141.90(9) . . ?
N2 Zn1 Cl1 95.59(9) . . ?
Cl2 Zn1 Cl1 122.48(4) . . ?
N2 Zn1 N1 73.98(11) . . ?
Cl2 Zn1 N1 96.95(8) . . ?
Cl1 Zn1 N1 98.39(8) . . ?
N2 Zn1 N3 73.01(11) . . ?
Cl2 Zn1 N3 98.43(8) . . ?
Cl1 Zn1 N3 101.47(8) . . ?
N1 Zn1 N3 142.77(12) . . ?
C6 C1 C2 122.1(3) . . ?
C6 C1 N1 117.9(3) . . ?
C2 C1 N1 119.9(3) . . ?
C13 N1 C1 120.4(3) . . ?
C13 N1 Zn1 113.3(2) . . ?
C1 N1 Zn1 125.7(2) . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 C7 120.8(4) . . ?
C1 C2 C7 122.3(3) . . ?
C24 N2 C20 119.7(3) . . ?
C24 N2 Zn1 118.7(2) . . ?
C20 N2 Zn1 116.8(2) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C25 N3 C32 119.6(3) . . ?
C25 N3 Zn1 112.1(2) . . ?
C32 N3 Zn1 128.2(2) . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.2(4) . . ?
C1 C6 C10 123.2(3) . . ?
C5 C6 C10 118.6(4) . . ?
C2 C7 C9 113.3(4) . . ?
C2 C7 C8 109.3(4) . . ?
C9 C7 C8 109.8(4) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 111.9(4) . . ?
C6 C10 C11 110.3(4) . . ?
C12 C10 C11 110.1(4) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C20 116.2(3) . . ?
N1 C13 C14 126.8(3) . . ?
C20 C13 C14 117.0(3) . . ?
C19 C14 C15 119.8(4) . . ?
C19 C14 C13 120.7(3) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.3(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N2 C20 C21 121.7(3) . . ?
N2 C20 C13 114.2(3) . . ?
C21 C20 C13 124.2(3) . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N2 C24 C23 121.9(3) . . ?
N2 C24 C25 114.2(3) . . ?
C23 C24 C25 123.9(3) . . ?
N3 C25 C26 127.1(3) . . ?
N3 C25 C24 116.7(3) . . ?
C26 C25 C24 116.1(3) . . ?
C27 C26 C31 119.3(3) . . ?
C27 C26 C25 121.2(3) . . ?
C31 C26 C25 119.3(3) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 122.0(3) . . ?
C33 C32 N3 119.3(3) . . ?
C37 C32 N3 118.6(4) . . ?
C32 C33 C34 118.5(4) . . ?
C32 C33 C38 122.7(3) . . ?
C34 C33 C38 118.7(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 117.8(4) . . ?
C32 C37 C41 123.5(3) . . ?
C36 C37 C41 118.6(4) . . ?
C33 C38 C39 113.8(3) . . ?
C33 C38 C40 108.5(3) . . ?
C39 C38 C40 110.2(3) . . ?
C33 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C37 113.1(4) . . ?
C42 C41 C43 110.1(5) . . ?
C37 C41 C43 108.7(4) . . ?
C42 C41 H41 108.3 . . ?
C37 C41 H41 108.3 . . ?
C43 C41 H41 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O51 C51 C52 110.6(6) . . ?
O51 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C54 O51 C51 106.2(6) . . ?
C51 C52 C53 97.8(7) . . ?
C51 C52 C53B 100.4(8) . . ?
C51 C52 H52A 112.2 . . ?
C53 C52 H52A 112.2 . . ?
C51 C52 H52B 112.2 . . ?
C53 C52 H52B 112.2 . . ?
H52A C52 H52B 109.8 . . ?
C51 C52 H52C 111.7 . . ?
C53B C52 H52C 111.7 . . ?
C51 C52 H52D 111.7 . . ?
C53B C52 H52D 111.7 . . ?
H52C C52 H52D 109.5 . . ?
C52 C53 C54 99.9(7) . . ?
C52 C53 H53A 111.8 . . ?
C54 C53 H53A 111.8 . . ?
C52 C53 H53B 111.8 . . ?
C54 C53 H53B 111.8 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53B C52 93.1(15) . . ?
C54 C53B H53C 113.1 . . ?
C52 C53B H53C 113.1 . . ?
C54 C53B H53D 113.1 . . ?
C52 C53B H53D 113.1 . . ?
H53C C53B H53D 110.5 . . ?
O51 C54 C53B 120.6(11) . . ?
O51 C54 C53 110.3(8) . . ?
O51 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
O51 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
O51 C54 H54C 107.2 . . ?
C53B C54 H54C 107.2 . . ?
O51 C54 H54D 107.2 . . ?
C53B C54 H54D 107.2 . . ?
H54C C54 H54D 106.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 N1 C13 79.7(5) . . . . ?
C2 C1 N1 C13 -104.4(4) . . . . ?
C6 C1 N1 Zn1 -91.4(4) . . . . ?
C2 C1 N1 Zn1 84.5(4) . . . . ?
C6 C1 C2 C3 -4.7(6) . . . . ?
N1 C1 C2 C3 179.6(3) . . . . ?
C6 C1 C2 C7 171.7(4) . . . . ?
N1 C1 C2 C7 -4.0(6) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C7 C2 C3 C4 -174.7(4) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C3 C4 C5 C6 -2.4(7) . . . . ?
C2 C1 C6 C5 4.0(6) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C10 -172.7(4) . . . . ?
N1 C1 C6 C10 3.1(6) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 C10 176.5(4) . . . . ?
C3 C2 C7 C9 -47.5(6) . . . . ?
C1 C2 C7 C9 136.2(4) . . . . ?
C3 C2 C7 C8 75.3(5) . . . . ?
C1 C2 C7 C8 -100.9(4) . . . . ?
C1 C6 C10 C12 -121.6(4) . . . . ?
C5 C6 C10 C12 61.6(5) . . . . ?
C1 C6 C10 C11 115.5(4) . . . . ?
C5 C6 C10 C11 -61.3(5) . . . . ?
C1 N1 C13 C20 -168.1(3) . . . . ?
Zn1 N1 C13 C20 4.1(4) . . . . ?
C1 N1 C13 C14 10.3(6) . . . . ?
Zn1 N1 C13 C14 -177.6(3) . . . . ?
N1 C13 C14 C19 -126.1(4) . . . . ?
C20 C13 C14 C19 52.3(5) . . . . ?
N1 C13 C14 C15 56.4(5) . . . . ?
C20 C13 C14 C15 -125.3(4) . . . . ?
C19 C14 C15 C16 -0.1(6) . . . . ?
C13 C14 C15 C16 177.6(4) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C15 C16 C17 C18 -1.8(7) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C15 C14 C19 C18 -1.6(6) . . . . ?
C13 C14 C19 C18 -179.2(4) . . . . ?
C17 C18 C19 C14 1.5(7) . . . . ?
C24 N2 C20 C21 -1.1(6) . . . . ?
Zn1 N2 C20 C21 153.9(3) . . . . ?
C24 N2 C20 C13 178.8(3) . . . . ?
Zn1 N2 C20 C13 -26.2(4) . . . . ?
N1 C13 C20 N2 13.5(5) . . . . ?
C14 C13 C20 N2 -165.0(3) . . . . ?
N1 C13 C20 C21 -166.5(4) . . . . ?
C14 C13 C20 C21 15.0(5) . . . . ?
N2 C20 C21 C22 1.0(6) . . . . ?
C13 C20 C21 C22 -179.0(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C20 N2 C24 C23 0.9(6) . . . . ?
Zn1 N2 C24 C23 -153.6(3) . . . . ?
C20 N2 C24 C25 179.8(3) . . . . ?
Zn1 N2 C24 C25 25.3(4) . . . . ?
C22 C23 C24 N2 -0.6(6) . . . . ?
C22 C23 C24 C25 -179.4(4) . . . . ?
C32 N3 C25 C26 -8.0(6) . . . . ?
Zn1 N3 C25 C26 174.4(3) . . . . ?
C32 N3 C25 C24 171.9(3) . . . . ?
Zn1 N3 C25 C24 -5.8(4) . . . . ?
N2 C24 C25 N3 -11.2(5) . . . . ?
C23 C24 C25 N3 167.6(4) . . . . ?
N2 C24 C25 C26 168.6(3) . . . . ?
C23 C24 C25 C26 -12.5(5) . . . . ?
N3 C25 C26 C27 128.1(4) . . . . ?
C24 C25 C26 C27 -51.7(5) . . . . ?
N3 C25 C26 C31 -57.2(5) . . . . ?
C24 C25 C26 C31 123.0(4) . . . . ?
C31 C26 C27 C28 -1.5(5) . . . . ?
C25 C26 C27 C28 173.2(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C30 C31 C26 -1.8(6) . . . . ?
C27 C26 C31 C30 2.7(5) . . . . ?
C25 C26 C31 C30 -172.2(3) . . . . ?
C25 N3 C32 C33 107.2(4) . . . . ?
Zn1 N3 C32 C33 -75.6(4) . . . . ?
C25 N3 C32 C37 -75.6(4) . . . . ?
Zn1 N3 C32 C37 101.6(4) . . . . ?
C37 C32 C33 C34 3.5(5) . . . . ?
N3 C32 C33 C34 -179.4(3) . . . . ?
C37 C32 C33 C38 -173.2(3) . . . . ?
N3 C32 C33 C38 3.9(5) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C38 C33 C34 C35 175.6(3) . . . . ?
C33 C34 C35 C36 -2.1(6) . . . . ?
C34 C35 C36 C37 3.2(6) . . . . ?
C33 C32 C37 C36 -2.4(5) . . . . ?
N3 C32 C37 C36 -179.5(3) . . . . ?
C33 C32 C37 C41 174.4(4) . . . . ?
N3 C32 C37 C41 -2.8(5) . . . . ?
C35 C36 C37 C32 -1.0(5) . . . . ?
C35 C36 C37 C41 -177.9(4) . . . . ?
C32 C33 C38 C39 -134.4(4) . . . . ?
C34 C33 C38 C39 48.9(5) . . . . ?
C32 C33 C38 C40 102.5(4) . . . . ?
C34 C33 C38 C40 -74.2(4) . . . . ?
C32 C37 C41 C42 134.9(5) . . . . ?
C36 C37 C41 C42 -48.4(6) . . . . ?
C32 C37 C41 C43 -102.5(5) . . . . ?
C36 C37 C41 C43 74.2(6) . . . . ?
C52 C51 O51 C54 24.0(8) . . . . ?
O51 C51 C52 C53 -38.0(8) . . . . ?
O51 C51 C52 C53B -9.4(10) . . . . ?
C51 C52 C53 C54 34.2(9) . . . . ?
C51 C52 C53B C54 -7.9(13) . . . . ?
C51 O51 C54 C53B -35.2(17) . . . . ?
C51 O51 C54 C53 1.4(9) . . . . ?
C52 C53B C54 O51 25.6(17) . . . . ?
C52 C53 C54 O51 -24.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 Cl2 0.95 2.68 3.356(4) 128. 1_655

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_TWM161FMI
_database_code_depnum_ccdc_archive 'CCDC 1059917'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H47 Cl N3 Zn, C4 H10 O'
_chemical_formula_sum            'C47 H57 Cl N3 O Zn'
_chemical_formula_weight         780.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   21.2904(4)
_cell_length_b                   17.6160(3)
_cell_length_c                   22.1260(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8298.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9582
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      72.36

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.137
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.312
_exptl_absorpt_coefficient_mu    1.698
_shelx_estimated_absorpt_T_min   0.248
_shelx_estimated_absorpt_T_max   0.619
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2206
_exptl_absorpt_correction_T_max  0.3543
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31110
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.821
_diffrn_reflns_theta_max         68.594
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7598
_reflns_number_gt                7421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0477P)²+4.0789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7598
_refine_ls_number_parameters     529
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.46563(2) 0.80409(2) 0.57524(2) 0.02198(7) Uani 1 1 d . . . . .
Cl1 Cl 0.38980(2) 0.79431(3) 0.51067(2) 0.04013(11) Uani 1 1 d . . . . .
C1 C 0.55885(6) 0.78355(8) 0.46529(6) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.41667(5) 0.79053(6) 0.66403(5) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.56099(7) 0.70574(8) 0.45221(7) 0.0274(3) Uani 1 1 d . . . . .
N2 N 0.51885(5) 0.86021(6) 0.63131(5) 0.0207(2) Uani 1 1 d . . . . .
C3 C 0.56667(8) 0.68319(9) 0.39199(7) 0.0317(3) Uani 1 1 d . . . . .
H3 H 0.5686 0.6306 0.3825 0.038 Uiso 1 1 calc R U . . .
N3 N 0.55146(5) 0.80647(6) 0.52697(5) 0.0205(2) Uani 1 1 d . . . . .
C4 C 0.56955(7) 0.73602(9) 0.34603(7) 0.0317(3) Uani 1 1 d . . . . .
H4 H 0.5741 0.7198 0.3053 0.038 Uiso 1 1 calc R U . . .
C5 C 0.56582(7) 0.81234(9) 0.35935(7) 0.0281(3) Uani 1 1 d . . . . .
H5 H 0.5671 0.8483 0.3274 0.034 Uiso 1 1 calc R U . . .
C6 C 0.56014(6) 0.83802(8) 0.41879(6) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.55468(9) 0.64605(9) 0.50121(7) 0.0390(4) Uani 1 1 d . . . . .
H7 H 0.5539 0.6729 0.5410 0.047 Uiso 1 1 calc R U . . .
C8 C 0.49165(11) 0.60462(11) 0.49393(11) 0.0562(5) Uani 1 1 d . . . . .
H8A H 0.4573 0.6415 0.4958 0.084 Uiso 1 1 calc R U . . .
H8B H 0.4868 0.5674 0.5265 0.084 Uiso 1 1 calc R U . . .
H8C H 0.4907 0.5785 0.4548 0.084 Uiso 1 1 calc R U . . .
C9 C 0.60970(10) 0.59030(10) 0.50225(9) 0.0481(5) Uani 1 1 d . . . . .
H9A H 0.6117 0.5632 0.4636 0.072 Uiso 1 1 calc R U . . .
H9B H 0.6037 0.5538 0.5351 0.072 Uiso 1 1 calc R U . . .
H9C H 0.6490 0.6182 0.5086 0.072 Uiso 1 1 calc R U . . .
C10 C 0.55089(7) 0.92235(8) 0.43068(6) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.5583 0.9313 0.4747 0.032 Uiso 1 1 calc R U . . .
C11 C 0.48277(8) 0.94484(9) 0.41695(8) 0.0365(4) Uani 1 1 d . . . . .
H11A H 0.4747 0.9394 0.3736 0.055 Uiso 1 1 calc R U . . .
H11B H 0.4759 0.9977 0.4290 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4541 0.9118 0.4396 0.055 Uiso 1 1 calc R U . . .
C12 C 0.59692(8) 0.97249(9) 0.39565(7) 0.0349(3) Uani 1 1 d . . . . .
H12A H 0.6399 0.9548 0.4027 0.052 Uiso 1 1 calc R U . . .
H12B H 0.5929 1.0252 0.4094 0.052 Uiso 1 1 calc R U . . .
H12C H 0.5874 0.9697 0.3524 0.052 Uiso 1 1 calc R U . . .
C13 C 0.59550(6) 0.84653(7) 0.55462(6) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.65806(6) 0.86369(8) 0.52840(6) 0.0234(3) Uani 1 1 d . . . . .
C15 C 0.69505(7) 0.80620(9) 0.50351(7) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.6801 0.7554 0.5032 0.036 Uiso 1 1 calc R U . . .
C16 C 0.75351(8) 0.82297(12) 0.47924(7) 0.0419(4) Uani 1 1 d . . . . .
H16 H 0.7784 0.7836 0.4623 0.050 Uiso 1 1 calc R U . . .
C17 C 0.77568(8) 0.89654(13) 0.47961(7) 0.0456(5) Uani 1 1 d . . . . .
H17 H 0.8159 0.9076 0.4632 0.055 Uiso 1 1 calc R U . . .
C18 C 0.73966(8) 0.95398(11) 0.50375(7) 0.0412(4) Uani 1 1 d . . . . .
H18 H 0.7551 1.0046 0.5039 0.049 Uiso 1 1 calc R U . . .
C19 C 0.68071(7) 0.93817(9) 0.52800(7) 0.0299(3) Uani 1 1 d . . . . .
H19 H 0.6559 0.9780 0.5443 0.036 Uiso 1 1 calc R U . . .
C20 C 0.57970(6) 0.87377(7) 0.61456(6) 0.0202(3) Uani 1 1 d . . . . .
C21 C 0.62109(6) 0.90739(8) 0.65543(6) 0.0235(3) Uani 1 1 d . . . . .
H21 H 0.6635 0.9167 0.6443 0.028 Uiso 1 1 calc R U . . .
C22 C 0.59979(7) 0.92706(8) 0.71239(6) 0.0257(3) Uani 1 1 d . . . . .
H22 H 0.6267 0.9533 0.7395 0.031 Uiso 1 1 calc R U . . .
C23 C 0.53855(6) 0.90824(8) 0.73011(6) 0.0239(3) Uani 1 1 d . . . . .
H23 H 0.5241 0.9198 0.7697 0.029 Uiso 1 1 calc R U . . .
C24 C 0.49962(6) 0.87258(7) 0.68917(6) 0.0213(3) Uani 1 1 d . . . . .
C25 C 0.43873(6) 0.83781(7) 0.70425(6) 0.0221(3) Uani 1 1 d . . . . .
C26 C 0.40959(7) 0.85827(8) 0.76331(6) 0.0254(3) Uani 1 1 d . . . . .
C27 C 0.40074(7) 0.93514(9) 0.77717(7) 0.0312(3) Uani 1 1 d . . . . .
H27 H 0.4130 0.9728 0.7488 0.037 Uiso 1 1 calc R U . . .
C28 C 0.37434(9) 0.95695(10) 0.83186(8) 0.0412(4) Uani 1 1 d . . . . .
H28 H 0.3673 1.0091 0.8403 0.049 Uiso 1 1 calc R U . . .
C29 C 0.35844(9) 0.90224(11) 0.87387(8) 0.0469(4) Uani 1 1 d . . . . .
H29 H 0.3410 0.9170 0.9116 0.056 Uiso 1 1 calc R U . . .
C30 C 0.36777(9) 0.82598(11) 0.86126(7) 0.0440(4) Uani 1 1 d . . . . .
H30 H 0.3573 0.7887 0.8906 0.053 Uiso 1 1 calc R U . . .
C31 C 0.39235(8) 0.80381(9) 0.80580(7) 0.0331(3) Uani 1 1 d . . . . .
H31 H 0.3974 0.7514 0.7969 0.040 Uiso 1 1 calc R U . . .
C32 C 0.35970(7) 0.74851(8) 0.67219(6) 0.0235(3) Uani 1 1 d . . . . .
C33 C 0.30062(7) 0.78390(9) 0.67308(6) 0.0273(3) Uani 1 1 d . . . . .
C34 C 0.24745(7) 0.73791(10) 0.67822(7) 0.0335(3) Uani 1 1 d . . . . .
H34 H 0.2071 0.7609 0.6788 0.040 Uiso 1 1 calc R U . . .
C35 C 0.25201(7) 0.65995(10) 0.68254(7) 0.0358(3) Uani 1 1 d . . . . .
H35 H 0.2153 0.6299 0.6872 0.043 Uiso 1 1 calc R U . . .
C36 C 0.31041(7) 0.62591(9) 0.68001(7) 0.0320(3) Uani 1 1 d . . . . .
H36 H 0.3133 0.5722 0.6825 0.038 Uiso 1 1 calc R U . . .
C37 C 0.36504(7) 0.66853(8) 0.67395(6) 0.0258(3) Uani 1 1 d . . . . .
C38 C 0.29157(7) 0.86914(9) 0.66676(7) 0.0323(3) Uani 1 1 d . . . . .
H38 H 0.3339 0.8936 0.6661 0.039 Uiso 1 1 calc R U . . .
C39 C 0.25806(9) 0.88828(11) 0.60754(8) 0.0453(4) Uani 1 1 d . . . . .
H39A H 0.2834 0.8704 0.5734 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2524 0.9434 0.6046 0.068 Uiso 1 1 calc R U . . .
H39C H 0.2169 0.8633 0.6067 0.068 Uiso 1 1 calc R U . . .
C40 C 0.25472(8) 0.90106(11) 0.72084(9) 0.0448(4) Uani 1 1 d . . . . .
H40A H 0.2114 0.8822 0.7195 0.067 Uiso 1 1 calc R U . . .
H40B H 0.2545 0.9566 0.7189 0.067 Uiso 1 1 calc R U . . .
H40C H 0.2747 0.8847 0.7585 0.067 Uiso 1 1 calc R U . . .
C41 C 0.42874(7) 0.62993(8) 0.67093(7) 0.0296(3) Uani 1 1 d . . . . .
H41 H 0.4567 0.6621 0.6452 0.035 Uiso 1 1 calc R U . . .
C42 C 0.42644(8) 0.55059(8) 0.64253(7) 0.0335(3) Uani 1 1 d . . . . .
H42A H 0.4023 0.5165 0.6687 0.050 Uiso 1 1 calc R U . . .
H42B H 0.4693 0.5310 0.6380 0.050 Uiso 1 1 calc R U . . .
H42C H 0.4063 0.5536 0.6028 0.050 Uiso 1 1 calc R U . . .
C43 C 0.45881(9) 0.62443(10) 0.73378(8) 0.0447(4) Uani 1 1 d . . . . .
H43A H 0.4677 0.6756 0.7490 0.067 Uiso 1 1 calc R U . . .
H43B H 0.4981 0.5955 0.7311 0.067 Uiso 1 1 calc R U . . .
H43C H 0.4299 0.5987 0.7615 0.067 Uiso 1 1 calc R U . . .
C51 C 0.2000(2) 0.0851(3) 0.8516(3) 0.0547(11) Uani 0.68 1 d D U P A 1
H51A H 0.2188 0.0498 0.8806 0.082 Uiso 0.68 1 calc R U P A 1
H51B H 0.2020 0.0632 0.8110 0.082 Uiso 0.68 1 calc R U P A 1
H51C H 0.1560 0.0943 0.8625 0.082 Uiso 0.68 1 calc R U P A 1
C51B C 0.1899(5) 0.1130(5) 0.8569(5) 0.049(2) Uani 0.32 1 d D U P B 2
H51D H 0.2012 0.0618 0.8436 0.074 Uiso 0.32 1 calc R U P B 2
H51E H 0.1884 0.1471 0.8219 0.074 Uiso 0.32 1 calc R U P B 2
H51F H 0.1486 0.1117 0.8765 0.074 Uiso 0.32 1 calc R U P B 2
C52 C 0.23553(12) 0.15913(16) 0.85263(13) 0.0447(6) Uani 0.68 1 d D U P A 1
H52A H 0.2177 0.1948 0.8226 0.054 Uiso 0.68 1 calc R U P A 1
H52B H 0.2328 0.1827 0.8932 0.054 Uiso 0.68 1 calc R U P A 1
C52B C 0.2380(2) 0.1413(4) 0.9011(3) 0.0448(9) Uani 0.32 1 d D U P B 2
H52C H 0.2261 0.1932 0.9139 0.054 Uiso 0.32 1 calc R U P B 2
H52D H 0.2370 0.1084 0.9373 0.054 Uiso 0.32 1 calc R U P B 2
O53 O 0.29879(7) 0.14226(9) 0.83834(8) 0.0329(3) Uani 0.68 1 d D U P A 1
O53B O 0.30054(17) 0.1431(2) 0.8782(2) 0.0391(7) Uani 0.32 1 d D U P B 2
C54 C 0.33618(15) 0.20900(18) 0.83565(17) 0.0347(8) Uani 0.68 1 d D . P A 1
H54A H 0.3370 0.2344 0.8756 0.042 Uiso 0.68 1 calc R U P A 1
H54B H 0.3187 0.2449 0.8056 0.042 Uiso 0.68 1 calc R U P A 1
C54B C 0.3117(4) 0.2067(5) 0.8404(5) 0.0347(8) Uani 0.32 1 d D . P B 2
H54C H 0.3067 0.2541 0.8639 0.042 Uiso 0.32 1 calc R U P B 2
H54D H 0.2809 0.2072 0.8069 0.042 Uiso 0.32 1 calc R U P B 2
C55 C 0.40125(17) 0.1852(2) 0.81765(19) 0.0412(8) Uani 0.68 1 d D U P A 1
H55A H 0.3995 0.1574 0.7793 0.062 Uiso 0.68 1 calc R U P A 1
H55B H 0.4191 0.1524 0.8490 0.062 Uiso 0.68 1 calc R U P A 1
H55C H 0.4277 0.2303 0.8128 0.062 Uiso 0.68 1 calc R U P A 1
C55B C 0.3771(5) 0.2021(5) 0.8154(4) 0.044(2) Uani 0.32 1 d D U P B 2
H55D H 0.3799 0.1594 0.7872 0.066 Uiso 0.32 1 calc R U P B 2
H55E H 0.4069 0.1944 0.8486 0.066 Uiso 0.32 1 calc R U P B 2
H55F H 0.3872 0.2494 0.7942 0.066 Uiso 0.32 1 calc R U P B 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
Zn1 N2 1.9494(11) . ?
Zn1 N3 2.1171(12) . ?
Zn1 Cl1 2.1627(4) . ?
Zn1 N1 2.2366(11) . ?
C1 C2 1.4017(19) . ?
C1 C6 1.4071(19) . ?
C1 N3 1.4318(17) . ?
N1 C25 1.3064(18) . ?
N1 C32 1.4324(18) . ?
C2 C3 1.395(2) . ?
C2 C7 1.516(2) . ?
N2 C24 1.3616(17) . ?
N2 C20 1.3684(17) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
N3 C13 1.3234(18) . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(2) . ?
C7 C9 1.529(3) . ?
C7 C8 1.536(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.530(2) . ?
C10 C11 1.534(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C20 1.4501(18) . ?
C13 C14 1.4837(18) . ?
C14 C15 1.396(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3947(19) . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3792(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.4721(19) . ?
C25 C26 1.4908(18) . ?
C26 C31 1.392(2) . ?
C26 C27 1.401(2) . ?
C27 C28 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.404(2) . ?
C32 C37 1.414(2) . ?
C33 C34 1.397(2) . ?
C33 C38 1.520(2) . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.519(2) . ?
C38 C39 1.529(2) . ?
C38 C40 1.537(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(2) . ?
C41 C43 1.534(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C52 1.507(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51B C52B 1.500(8) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52 O53 1.415(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52B O53B 1.425(6) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
O53 C54 1.421(3) . ?
O53B C54B 1.418(7) . ?
C54 C55 1.501(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54B C55B 1.500(7) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 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
N2 Zn1 N3 79.01(5) . . ?
N2 Zn1 Cl1 153.47(4) . . ?
N3 Zn1 Cl1 108.22(3) . . ?
N2 Zn1 N1 76.47(4) . . ?
N3 Zn1 N1 147.94(4) . . ?
Cl1 Zn1 N1 102.93(3) . . ?
C2 C1 C6 121.00(13) . . ?
C2 C1 N3 118.44(12) . . ?
C6 C1 N3 120.46(12) . . ?
C25 N1 C32 123.23(11) . . ?
C25 N1 Zn1 111.27(9) . . ?
C32 N1 Zn1 124.09(8) . . ?
C3 C2 C1 118.59(14) . . ?
C3 C2 C7 119.53(13) . . ?
C1 C2 C7 121.84(13) . . ?
C24 N2 C20 120.75(11) . . ?
C24 N2 Zn1 120.31(9) . . ?
C20 N2 Zn1 117.80(9) . . ?
C4 C3 C2 121.02(14) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C13 N3 C1 120.87(11) . . ?
C13 N3 Zn1 112.89(9) . . ?
C1 N3 Zn1 124.75(9) . . ?
C5 C4 C3 119.85(14) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.48(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.02(13) . . ?
C5 C6 C10 119.37(12) . . ?
C1 C6 C10 122.46(12) . . ?
C2 C7 C9 112.85(14) . . ?
C2 C7 C8 109.39(15) . . ?
C9 C7 C8 111.45(15) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.15(12) . . ?
C6 C10 C11 109.90(13) . . ?
C12 C10 C11 110.86(12) . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C20 115.77(12) . . ?
N3 C13 C14 124.33(12) . . ?
C20 C13 C14 119.90(12) . . ?
C15 C14 C19 118.93(13) . . ?
C15 C14 C13 120.85(13) . . ?
C19 C14 C13 120.23(13) . . ?
C16 C15 C14 120.28(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.32(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.14(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.26(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.07(15) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C21 119.79(12) . . ?
N2 C20 C13 114.18(11) . . ?
C21 C20 C13 125.93(12) . . ?
C22 C21 C20 119.32(13) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.05(13) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 118.89(13) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N2 C24 C23 120.64(12) . . ?
N2 C24 C25 114.29(11) . . ?
C23 C24 C25 124.74(12) . . ?
N1 C25 C24 115.30(12) . . ?
N1 C25 C26 126.99(13) . . ?
C24 C25 C26 117.69(12) . . ?
C31 C26 C27 118.87(13) . . ?
C31 C26 C25 122.34(13) . . ?
C27 C26 C25 118.77(12) . . ?
C28 C27 C26 120.83(15) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.52(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.37(15) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.26(16) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.11(15) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C37 120.94(13) . . ?
C33 C32 N1 122.07(12) . . ?
C37 C32 N1 116.76(12) . . ?
C34 C33 C32 118.02(14) . . ?
C34 C33 C38 118.53(13) . . ?
C32 C33 C38 123.43(13) . . ?
C35 C34 C33 121.72(14) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.50(14) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 121.48(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 118.25(13) . . ?
C36 C37 C41 120.62(13) . . ?
C32 C37 C41 121.11(12) . . ?
C33 C38 C39 110.83(14) . . ?
C33 C38 C40 110.75(13) . . ?
C39 C38 C40 110.38(14) . . ?
C33 C38 H38 108.3 . . ?
C39 C38 H38 108.3 . . ?
C40 C38 H38 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 113.43(12) . . ?
C37 C41 C43 111.17(13) . . ?
C42 C41 C43 109.11(12) . . ?
C37 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52B C51B H51D 109.5 . . ?
C52B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C52B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
O53 C52 C51 107.0(3) . . ?
O53 C52 H52A 110.3 . . ?
C51 C52 H52A 110.3 . . ?
O53 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
O53B C52B C51B 114.5(6) . . ?
O53B C52B H52C 108.6 . . ?
C51B C52B H52C 108.6 . . ?
O53B C52B H52D 108.6 . . ?
C51B C52B H52D 108.6 . . ?
H52C C52B H52D 107.6 . . ?
C52 O53 C54 111.6(2) . . ?
C54B O53B C52B 112.6(5) . . ?
O53 C54 C55 107.3(3) . . ?
O53 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
O53 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
O53B C54B C55B 109.3(7) . . ?
O53B C54B H54C 109.8 . . ?
C55B C54B H54C 109.8 . . ?
O53B C54B H54D 109.8 . . ?
C55B C54B H54D 109.8 . . ?
H54C C54B H54D 108.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.2(2) . . . . ?
N3 C1 C2 C3 178.48(13) . . . . ?
C6 C1 C2 C7 -175.27(14) . . . . ?
N3 C1 C2 C7 1.0(2) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C7 C2 C3 C4 176.94(16) . . . . ?
C2 C1 N3 C13 117.59(15) . . . . ?
C6 C1 N3 C13 -66.12(17) . . . . ?
C2 C1 N3 Zn1 -77.33(15) . . . . ?
C6 C1 N3 Zn1 98.96(13) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C4 C5 C6 C10 -175.08(14) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
N3 C1 C6 C5 -178.38(12) . . . . ?
C2 C1 C6 C10 173.30(13) . . . . ?
N3 C1 C6 C10 -2.9(2) . . . . ?
C3 C2 C7 C9 57.9(2) . . . . ?
C1 C2 C7 C9 -124.67(16) . . . . ?
C3 C2 C7 C8 -66.80(19) . . . . ?
C1 C2 C7 C8 110.66(17) . . . . ?
C5 C6 C10 C12 -47.78(18) . . . . ?
C1 C6 C10 C12 136.80(14) . . . . ?
C5 C6 C10 C11 76.74(17) . . . . ?
C1 C6 C10 C11 -98.68(15) . . . . ?
C1 N3 C13 C20 173.19(11) . . . . ?
Zn1 N3 C13 C20 6.46(14) . . . . ?
C1 N3 C13 C14 -7.32(19) . . . . ?
Zn1 N3 C13 C14 -174.05(10) . . . . ?
N3 C13 C14 C15 -49.69(19) . . . . ?
C20 C13 C14 C15 129.78(14) . . . . ?
N3 C13 C14 C19 129.94(14) . . . . ?
C20 C13 C14 C19 -50.59(18) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
C13 C14 C15 C16 -179.88(13) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C17 C18 C19 C14 0.5(2) . . . . ?
C15 C14 C19 C18 -0.8(2) . . . . ?
C13 C14 C19 C18 179.53(13) . . . . ?
C24 N2 C20 C21 -6.17(19) . . . . ?
Zn1 N2 C20 C21 -174.04(9) . . . . ?
C24 N2 C20 C13 170.51(11) . . . . ?
Zn1 N2 C20 C13 2.65(14) . . . . ?
N3 C13 C20 N2 -6.16(17) . . . . ?
C14 C13 C20 N2 174.32(11) . . . . ?
N3 C13 C20 C21 170.29(12) . . . . ?
C14 C13 C20 C21 -9.2(2) . . . . ?
N2 C20 C21 C22 -0.42(19) . . . . ?
C13 C20 C21 C22 -176.69(13) . . . . ?
C20 C21 C22 C23 4.6(2) . . . . ?
C21 C22 C23 C24 -2.4(2) . . . . ?
C20 N2 C24 C23 8.54(19) . . . . ?
Zn1 N2 C24 C23 176.10(10) . . . . ?
C20 N2 C24 C25 -165.21(11) . . . . ?
Zn1 N2 C24 C25 2.36(15) . . . . ?
C22 C23 C24 N2 -4.2(2) . . . . ?
C22 C23 C24 C25 168.87(12) . . . . ?
C32 N1 C25 C24 176.84(11) . . . . ?
Zn1 N1 C25 C24 -16.21(14) . . . . ?
C32 N1 C25 C26 -1.7(2) . . . . ?
Zn1 N1 C25 C26 165.24(11) . . . . ?
N2 C24 C25 N1 10.46(17) . . . . ?
C23 C24 C25 N1 -162.99(13) . . . . ?
N2 C24 C25 C26 -170.84(11) . . . . ?
C23 C24 C25 C26 15.71(19) . . . . ?
N1 C25 C26 C31 54.1(2) . . . . ?
C24 C25 C26 C31 -124.45(15) . . . . ?
N1 C25 C26 C27 -127.62(16) . . . . ?
C24 C25 C26 C27 53.86(18) . . . . ?
C31 C26 C27 C28 -1.0(2) . . . . ?
C25 C26 C27 C28 -179.38(15) . . . . ?
C26 C27 C28 C29 2.1(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C26 2.0(3) . . . . ?
C27 C26 C31 C30 -1.0(2) . . . . ?
C25 C26 C31 C30 177.28(15) . . . . ?
C25 N1 C32 C33 68.35(18) . . . . ?
Zn1 N1 C32 C33 -96.93(14) . . . . ?
C25 N1 C32 C37 -117.15(14) . . . . ?
Zn1 N1 C32 C37 77.57(13) . . . . ?
C37 C32 C33 C34 2.5(2) . . . . ?
N1 C32 C33 C34 176.82(13) . . . . ?
C37 C32 C33 C38 -175.46(13) . . . . ?
N1 C32 C33 C38 -1.2(2) . . . . ?
C32 C33 C34 C35 0.2(2) . . . . ?
C38 C33 C34 C35 178.31(14) . . . . ?
C33 C34 C35 C36 -1.9(2) . . . . ?
C34 C35 C36 C37 0.8(2) . . . . ?
C35 C36 C37 C32 1.8(2) . . . . ?
C35 C36 C37 C41 -179.68(14) . . . . ?
C33 C32 C37 C36 -3.55(19) . . . . ?
N1 C32 C37 C36 -178.11(12) . . . . ?
C33 C32 C37 C41 177.98(13) . . . . ?
N1 C32 C37 C41 3.42(18) . . . . ?
C34 C33 C38 C39 -64.75(18) . . . . ?
C32 C33 C38 C39 113.24(16) . . . . ?
C34 C33 C38 C40 58.11(19) . . . . ?
C32 C33 C38 C40 -123.90(15) . . . . ?
C36 C37 C41 C42 30.28(19) . . . . ?
C32 C37 C41 C42 -151.28(13) . . . . ?
C36 C37 C41 C43 -93.11(17) . . . . ?
C32 C37 C41 C43 85.32(17) . . . . ?
C51 C52 O53 C54 177.6(3) . . . . ?
C51B C52B O53B C54B 78.5(8) . . . . ?
C52 O53 C54 C55 -177.6(3) . . . . ?
C52B O53B C54B C55B -176.8(6) . . . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_TWM163FMI
_database_code_depnum_ccdc_archive 'CCDC 1059918'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Cl N4 Zn, 2(C4 H10 O)'
_chemical_formula_sum            'C56 H72 Cl N4 O2 Zn'
_chemical_formula_weight         933.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   16.3329(7)
_cell_length_b                   23.2052(10)
_cell_length_c                   26.7476(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10137.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      71.96

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             3992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28104
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.699
_diffrn_reflns_theta_max         72.353
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             9411
_reflns_number_gt                7734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0962P)²+4.3758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9411
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Zn1 Zn 0.70512(2) 0.04712(2) 0.66660(2) 0.03337(12) Uani 1 1 d . . . . .
Cl1 Cl 0.80795(3) -0.01176(3) 0.68402(2) 0.03377(14) Uani 1 1 d . . . . .
C1 C 0.73716(14) -0.02344(10) 0.55074(8) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.69693(11) 0.02086(8) 0.57927(7) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.70843(14) -0.08008(11) 0.55262(9) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.65505(11) 0.11379(8) 0.63167(6) 0.0271(4) Uani 1 1 d . . . . .
C3 C 0.74553(17) -0.12178(12) 0.52269(10) 0.0434(6) Uani 1 1 d . . . . .
H3 H 0.7247 -0.1600 0.5226 0.052 Uiso 1 1 calc R U . . .
N3 N 0.71371(11) 0.11717(8) 0.72393(7) 0.0273(4) Uani 1 1 d . . . . .
C4 C 0.81193(18) -0.10830(13) 0.49329(11) 0.0488(7) Uani 1 1 d . . . . .
H4 H 0.8360 -0.1368 0.4725 0.059 Uiso 1 1 calc R U . . .
N4 N 0.59985(11) 0.00489(9) 0.69350(7) 0.0304(4) Uani 1 1 d . . . . .
C5 C 0.84332(17) -0.05348(12) 0.49415(10) 0.0424(6) Uani 1 1 d . . . . .
H5 H 0.8909 -0.0451 0.4750 0.051 Uiso 1 1 calc R U . . .
C6 C 0.80750(14) -0.00979(11) 0.52221(8) 0.0337(5) Uani 1 1 d . . . . .
C7 C 0.63958(16) -0.09844(11) 0.58774(10) 0.0399(5) Uani 1 1 d . . . . .
H7 H 0.6192 -0.0635 0.6058 0.048 Uiso 1 1 calc R U . . .
C8 C 0.56722(17) -0.12662(13) 0.56056(12) 0.0498(7) Uani 1 1 d . . . . .
H8A H 0.5452 -0.0997 0.5357 0.075 Uiso 1 1 calc R U . . .
H8B H 0.5244 -0.1363 0.5848 0.075 Uiso 1 1 calc R U . . .
H8C H 0.5858 -0.1618 0.5438 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6746(2) -0.14064(13) 0.62634(11) 0.0490(6) Uani 1 1 d . . . . .
H9A H 0.6967 -0.1745 0.6091 0.073 Uiso 1 1 calc R U . . .
H9B H 0.6310 -0.1527 0.6493 0.073 Uiso 1 1 calc R U . . .
H9C H 0.7183 -0.1217 0.6453 0.073 Uiso 1 1 calc R U . . .
C10 C 0.84688(15) 0.04927(11) 0.52303(9) 0.0366(5) Uani 1 1 d . . . . .
H10 H 0.8038 0.0779 0.5325 0.044 Uiso 1 1 calc R U . . .
C11 C 0.88061(18) 0.06649(14) 0.47161(10) 0.0488(6) Uani 1 1 d . . . . .
H11A H 0.9266 0.0413 0.4629 0.073 Uiso 1 1 calc R U . . .
H11B H 0.8994 0.1066 0.4727 0.073 Uiso 1 1 calc R U . . .
H11C H 0.8374 0.0626 0.4464 0.073 Uiso 1 1 calc R U . . .
C12 C 0.91444(16) 0.05141(13) 0.56309(10) 0.0445(6) Uani 1 1 d . . . . .
H12A H 0.8912 0.0409 0.5956 0.067 Uiso 1 1 calc R U . . .
H12B H 0.9371 0.0905 0.5648 0.067 Uiso 1 1 calc R U . . .
H12C H 0.9580 0.0242 0.5543 0.067 Uiso 1 1 calc R U . . .
C13 C 0.65529(13) 0.05965(10) 0.55528(8) 0.0289(5) Uani 1 1 d . . . . .
C14 C 0.64002(14) 0.05837(10) 0.50005(8) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.59980(15) 0.01187(11) 0.47824(9) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.5810 -0.0190 0.4986 0.042 Uiso 1 1 calc R U . . .
C16 C 0.58694(16) 0.01024(12) 0.42680(9) 0.0413(6) Uani 1 1 d . . . . .
H16 H 0.5580 -0.0211 0.4123 0.050 Uiso 1 1 calc R U . . .
C17 C 0.61615(17) 0.05388(12) 0.39700(9) 0.0425(6) Uani 1 1 d . . . . .
H17 H 0.6087 0.0521 0.3618 0.051 Uiso 1 1 calc R U . . .
C18 C 0.65644(16) 0.10058(12) 0.41808(9) 0.0401(6) Uani 1 1 d . . . . .
H18 H 0.6762 0.1308 0.3974 0.048 Uiso 1 1 calc R U . . .
C19 C 0.66779(14) 0.10287(11) 0.46975(8) 0.0344(5) Uani 1 1 d . . . . .
H19 H 0.6947 0.1351 0.4843 0.041 Uiso 1 1 calc R U . . .
C20 C 0.62502(13) 0.10931(10) 0.58400(7) 0.0280(4) Uani 1 1 d . . . . .
C21 C 0.57157(13) 0.14990(11) 0.56461(8) 0.0318(5) Uani 1 1 d . . . . .
H21 H 0.5504 0.1456 0.5317 0.038 Uiso 1 1 calc R U . . .
C22 C 0.54903(14) 0.19741(10) 0.59402(8) 0.0317(5) Uani 1 1 d . . . . .
H22 H 0.5113 0.2251 0.5817 0.038 Uiso 1 1 calc R U . . .
C23 C 0.58265(13) 0.20335(10) 0.64134(8) 0.0299(5) Uani 1 1 d . . . . .
H23 H 0.5694 0.2359 0.6612 0.036 Uiso 1 1 calc R U . . .
C24 C 0.63639(13) 0.16115(10) 0.65981(8) 0.0268(4) Uani 1 1 d . . . . .
C25 C 0.67493(13) 0.16380(10) 0.70873(8) 0.0278(4) Uani 1 1 d . . . . .
C26 C 0.66968(13) 0.21898(10) 0.73713(8) 0.0304(5) Uani 1 1 d . . . . .
C27 C 0.69282(15) 0.27074(11) 0.71523(9) 0.0348(5) Uani 1 1 d . . . . .
H27 H 0.7139 0.2708 0.6821 0.042 Uiso 1 1 calc R U . . .
C28 C 0.68565(16) 0.32260(12) 0.74105(10) 0.0406(6) Uani 1 1 d . . . . .
H28 H 0.7023 0.3577 0.7258 0.049 Uiso 1 1 calc R U . . .
C29 C 0.65407(18) 0.32271(13) 0.78908(10) 0.0448(6) Uani 1 1 d . . . . .
H29 H 0.6482 0.3580 0.8067 0.054 Uiso 1 1 calc R U . . .
C30 C 0.63120(17) 0.27173(13) 0.81130(9) 0.0441(6) Uani 1 1 d . . . . .
H30 H 0.6097 0.2722 0.8443 0.053 Uiso 1 1 calc R U . . .
C31 C 0.63907(14) 0.21956(12) 0.78613(9) 0.0358(5) Uani 1 1 d . . . . .
H31 H 0.6238 0.1846 0.8020 0.043 Uiso 1 1 calc R U . . .
C32 C 0.76454(13) 0.12042(10) 0.76765(8) 0.0296(5) Uani 1 1 d . . . . .
C33 C 0.83773(14) 0.15253(10) 0.76618(8) 0.0315(5) Uani 1 1 d . . . . .
C34 C 0.88568(15) 0.15488(11) 0.80927(9) 0.0368(5) Uani 1 1 d . . . . .
H34 H 0.9350 0.1766 0.8089 0.044 Uiso 1 1 calc R U . . .
C35 C 0.86313(15) 0.12622(11) 0.85266(9) 0.0378(5) Uani 1 1 d . . . . .
H35 H 0.8958 0.1293 0.8819 0.045 Uiso 1 1 calc R U . . .
C36 C 0.79317(14) 0.09335(12) 0.85295(9) 0.0364(5) Uani 1 1 d . . . . .
H36 H 0.7786 0.0729 0.8824 0.044 Uiso 1 1 calc R U . . .
C37 C 0.74302(14) 0.08937(11) 0.81070(8) 0.0325(5) Uani 1 1 d . . . . .
C38 C 0.86900(14) 0.18072(11) 0.71842(9) 0.0344(5) Uani 1 1 d . . . . .
H38 H 0.8215 0.1850 0.6951 0.041 Uiso 1 1 calc R U . . .
C39 C 0.90607(16) 0.24061(12) 0.72640(10) 0.0422(6) Uani 1 1 d . . . . .
H39A H 0.8653 0.2659 0.7420 0.063 Uiso 1 1 calc R U . . .
H39B H 0.9226 0.2568 0.6941 0.063 Uiso 1 1 calc R U . . .
H39C H 0.9540 0.2375 0.7482 0.063 Uiso 1 1 calc R U . . .
C40 C 0.93163(15) 0.14058(12) 0.69339(10) 0.0409(6) Uani 1 1 d . . . . .
H40A H 0.9786 0.1351 0.7157 0.061 Uiso 1 1 calc R U . . .
H40B H 0.9503 0.1578 0.6619 0.061 Uiso 1 1 calc R U . . .
H40C H 0.9060 0.1032 0.6865 0.061 Uiso 1 1 calc R U . . .
C41 C 0.66840(15) 0.04994(12) 0.81269(9) 0.0390(6) Uani 1 1 d . . . . .
H41 H 0.6379 0.0542 0.7805 0.047 Uiso 1 1 calc R U . . .
C42 C 0.61002(17) 0.06564(16) 0.85552(10) 0.0524(7) Uani 1 1 d . . . . .
H42A H 0.6379 0.0600 0.8876 0.079 Uiso 1 1 calc R U . . .
H42B H 0.5615 0.0409 0.8540 0.079 Uiso 1 1 calc R U . . .
H42C H 0.5934 0.1060 0.8523 0.079 Uiso 1 1 calc R U . . .
C43 C 0.69588(17) -0.01262(13) 0.81727(11) 0.0481(7) Uani 1 1 d . . . . .
H43A H 0.7317 -0.0224 0.7891 0.072 Uiso 1 1 calc R U . . .
H43B H 0.6478 -0.0379 0.8170 0.072 Uiso 1 1 calc R U . . .
H43C H 0.7258 -0.0178 0.8487 0.072 Uiso 1 1 calc R U . . .
C44 C 0.52875(14) 0.03310(11) 0.69803(9) 0.0328(5) Uani 1 1 d . . . . .
H44 H 0.5246 0.0711 0.6850 0.039 Uiso 1 1 calc R U . . .
C45 C 0.46095(15) 0.00893(11) 0.72110(9) 0.0366(5) Uani 1 1 d . . . . .
H45 H 0.4116 0.0303 0.7244 0.044 Uiso 1 1 calc R U . . .
C46 C 0.46630(15) -0.04655(11) 0.73913(9) 0.0380(5) Uani 1 1 d . . . . .
H46 H 0.4207 -0.0640 0.7552 0.046 Uiso 1 1 calc R U . . .
C47 C 0.53899(16) -0.07650(11) 0.73351(9) 0.0389(5) Uani 1 1 d . . . . .
H47 H 0.5439 -0.1152 0.7448 0.047 Uiso 1 1 calc R U . . .
C48 C 0.60446(15) -0.04876(11) 0.71107(9) 0.0350(5) Uani 1 1 d . . . . .
H48 H 0.6549 -0.0689 0.7081 0.042 Uiso 1 1 calc R U . . .
C51 C 0.8038(2) 0.19771(14) 0.58533(12) 0.0554(8) Uani 1 1 d . . . . .
H51A H 0.8151 0.1590 0.5982 0.083 Uiso 1 1 calc R U . . .
H51B H 0.7476 0.1993 0.5727 0.083 Uiso 1 1 calc R U . . .
H51C H 0.8105 0.2259 0.6123 0.083 Uiso 1 1 calc R U . . .
C52 C 0.86303(19) 0.21152(13) 0.54333(11) 0.0481(6) Uani 1 1 d . . . . .
H52A H 0.8617 0.1804 0.5180 0.058 Uiso 1 1 calc R U . . .
H52B H 0.8469 0.2480 0.5269 0.058 Uiso 1 1 calc R U . . .
O52 O 0.94305(13) 0.21669(9) 0.56332(7) 0.0488(5) Uani 1 1 d . . . . .
C53 C 1.0022(2) 0.22453(14) 0.52489(11) 0.0510(7) Uani 1 1 d . . . . .
H53A H 0.9834 0.2546 0.5013 0.061 Uiso 1 1 calc R U . . .
H53B H 1.0095 0.1882 0.5060 0.061 Uiso 1 1 calc R U . . .
C54 C 1.0820(2) 0.24221(14) 0.54810(12) 0.0552(7) Uani 1 1 d . . . . .
H54A H 1.0758 0.2802 0.5636 0.083 Uiso 1 1 calc R U . . .
H54B H 1.1244 0.2440 0.5222 0.083 Uiso 1 1 calc R U . . .
H54C H 1.0977 0.2140 0.5736 0.083 Uiso 1 1 calc R U . . .
C61 C 1.0701(2) 0.13275(14) 0.39216(13) 0.0584(8) Uani 1 1 d . . . . .
H61A H 1.0968 0.1698 0.3987 0.088 Uiso 1 1 calc R U . . .
H61B H 1.1065 0.1085 0.3720 0.088 Uiso 1 1 calc R U . . .
H61C H 1.0583 0.1135 0.4239 0.088 Uiso 1 1 calc R U . . .
C62 C 0.9922(2) 0.14270(15) 0.36439(11) 0.0561(8) Uani 1 1 d . . . . .
H62A H 1.0041 0.1600 0.3314 0.067 Uiso 1 1 calc R U . . .
H62B H 0.9638 0.1055 0.3589 0.067 Uiso 1 1 calc R U . . .
O62 O 0.94124(12) 0.18029(9) 0.39262(7) 0.0477(4) Uani 1 1 d . . . . .
C63 C 0.8651(2) 0.19191(17) 0.36909(12) 0.0613(9) Uani 1 1 d . . . . .
H63A H 0.8365 0.1553 0.3616 0.074 Uiso 1 1 calc R U . . .
H63B H 0.8744 0.2125 0.3372 0.074 Uiso 1 1 calc R U . . .
C64 C 0.8133(2) 0.22810(16) 0.40298(14) 0.0628(9) Uani 1 1 d . . . . .
H64A H 0.7994 0.2060 0.4330 0.094 Uiso 1 1 calc R U . . .
H64B H 0.7630 0.2392 0.3855 0.094 Uiso 1 1 calc R U . . .
H64C H 0.8437 0.2628 0.4126 0.094 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
Zn1 N2 1.9839(19) . ?
Zn1 N4 2.1056(19) . ?
Zn1 Cl1 2.2146(6) . ?
Zn1 N3 2.2392(19) . ?
Zn1 N1 2.4177(19) . ?
C1 C2 1.397(4) . ?
C1 C6 1.415(3) . ?
C1 N1 1.439(3) . ?
N1 C13 1.298(3) . ?
C2 C3 1.394(4) . ?
C2 C7 1.526(3) . ?
N2 C24 1.367(3) . ?
N2 C20 1.370(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
N3 C25 1.318(3) . ?
N3 C32 1.436(3) . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
N4 C48 1.333(3) . ?
N4 C44 1.339(3) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.514(4) . ?
C7 C9 1.533(4) . ?
C7 C8 1.534(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(3) . ?
C10 C12 1.539(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C20 1.471(3) . ?
C13 C14 1.498(3) . ?
C14 C19 1.389(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C21 C22 1.404(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.453(3) . ?
C25 C26 1.491(3) . ?
C26 C27 1.389(3) . ?
C26 C31 1.403(3) . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.403(3) . ?
C32 C33 1.409(3) . ?
C33 C34 1.395(3) . ?
C33 C38 1.523(3) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.525(3) . ?
C38 C39 1.531(4) . ?
C38 C40 1.537(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.524(4) . ?
C41 C42 1.534(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.386(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C51 C52 1.517(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O52 1.417(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O52 C53 1.423(3) . ?
C53 C54 1.500(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.492(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O62 1.422(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O62 C63 1.420(4) . ?
C63 C64 1.497(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N2 Zn1 N4 100.80(8) . . ?
N2 Zn1 Cl1 153.23(6) . . ?
N4 Zn1 Cl1 105.09(6) . . ?
N2 Zn1 N3 77.42(7) . . ?
N4 Zn1 N3 98.92(7) . . ?
Cl1 Zn1 N3 104.85(5) . . ?
N2 Zn1 N1 73.66(7) . . ?
N4 Zn1 N1 99.65(7) . . ?
Cl1 Zn1 N1 95.15(5) . . ?
N3 Zn1 N1 148.00(7) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 N1 119.8(2) . . ?
C13 N1 C1 118.18(18) . . ?
C13 N1 Zn1 109.39(14) . . ?
C1 N1 Zn1 131.86(14) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 118.7(2) . . ?
C1 C2 C7 122.2(2) . . ?
C24 N2 C20 119.60(19) . . ?
C24 N2 Zn1 117.36(14) . . ?
C20 N2 Zn1 121.79(15) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C25 N3 C32 119.08(19) . . ?
C25 N3 Zn1 110.77(14) . . ?
C32 N3 Zn1 129.20(14) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C48 N4 C44 118.3(2) . . ?
C48 N4 Zn1 120.60(15) . . ?
C44 N4 Zn1 120.78(16) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C10 119.3(2) . . ?
C1 C6 C10 122.7(2) . . ?
C2 C7 C9 108.6(2) . . ?
C2 C7 C8 113.3(2) . . ?
C9 C7 C8 109.5(2) . . ?
C2 C7 H7 108.5 . . ?
C9 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.0(2) . . ?
C6 C10 C12 110.1(2) . . ?
C11 C10 C12 111.0(2) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C20 117.47(19) . . ?
N1 C13 C14 124.1(2) . . ?
C20 C13 C14 118.33(19) . . ?
C19 C14 C15 119.1(2) . . ?
C19 C14 C13 120.4(2) . . ?
C15 C14 C13 120.5(2) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.4(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N2 C20 C21 121.5(2) . . ?
N2 C20 C13 115.17(19) . . ?
C21 C20 C13 123.31(19) . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N2 C24 C23 120.41(19) . . ?
N2 C24 C25 115.68(19) . . ?
C23 C24 C25 123.9(2) . . ?
N3 C25 C24 116.8(2) . . ?
N3 C25 C26 125.12(19) . . ?
C24 C25 C26 118.03(19) . . ?
C27 C26 C31 118.9(2) . . ?
C27 C26 C25 120.8(2) . . ?
C31 C26 C25 120.3(2) . . ?
C26 C27 C28 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.9(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 119.6(2) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C37 C32 C33 120.5(2) . . ?
C37 C32 N3 119.8(2) . . ?
C33 C32 N3 119.7(2) . . ?
C34 C33 C32 118.3(2) . . ?
C34 C33 C38 119.2(2) . . ?
C32 C33 C38 122.3(2) . . ?
C35 C34 C33 121.6(2) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.3(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 118.8(2) . . ?
C36 C37 C41 118.7(2) . . ?
C32 C37 C41 122.5(2) . . ?
C33 C38 C39 113.9(2) . . ?
C33 C38 C40 109.2(2) . . ?
C39 C38 C40 110.3(2) . . ?
C33 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C37 109.8(2) . . ?
C43 C41 C42 110.4(2) . . ?
C37 C41 C42 112.4(2) . . ?
C43 C41 H41 108.0 . . ?
C37 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 122.4(2) . . ?
N4 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 118.9(2) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 119.1(2) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 118.4(2) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
N4 C48 C47 122.9(2) . . ?
N4 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O52 C52 C51 109.0(2) . . ?
O52 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
O52 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C52 O52 C53 111.4(2) . . ?
O52 C53 C54 109.0(2) . . ?
O52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
O52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O62 C62 C61 109.2(2) . . ?
O62 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
O62 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C63 O62 C62 113.2(2) . . ?
O62 C63 C64 109.4(3) . . ?
O62 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
O62 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C13 -109.8(2) . . . . ?
C6 C1 N1 C13 72.4(3) . . . . ?
C2 C1 N1 Zn1 79.9(3) . . . . ?
C6 C1 N1 Zn1 -97.8(2) . . . . ?
C6 C1 C2 C3 -5.6(3) . . . . ?
N1 C1 C2 C3 176.7(2) . . . . ?
C6 C1 C2 C7 172.3(2) . . . . ?
N1 C1 C2 C7 -5.5(3) . . . . ?
C1 C2 C3 C4 3.0(4) . . . . ?
C7 C2 C3 C4 -175.0(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C10 177.8(3) . . . . ?
C2 C1 C6 C5 3.8(3) . . . . ?
N1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C10 -173.3(2) . . . . ?
N1 C1 C6 C10 4.5(3) . . . . ?
C3 C2 C7 C9 63.5(3) . . . . ?
C1 C2 C7 C9 -114.4(3) . . . . ?
C3 C2 C7 C8 -58.3(3) . . . . ?
C1 C2 C7 C8 123.8(3) . . . . ?
C5 C6 C10 C11 39.0(3) . . . . ?
C1 C6 C10 C11 -143.9(2) . . . . ?
C5 C6 C10 C12 -85.1(3) . . . . ?
C1 C6 C10 C12 92.1(3) . . . . ?
C1 N1 C13 C20 -171.01(19) . . . . ?
Zn1 N1 C13 C20 1.3(2) . . . . ?
C1 N1 C13 C14 5.7(3) . . . . ?
Zn1 N1 C13 C14 178.07(17) . . . . ?
N1 C13 C14 C19 -119.3(3) . . . . ?
C20 C13 C14 C19 57.5(3) . . . . ?
N1 C13 C14 C15 59.0(3) . . . . ?
C20 C13 C14 C15 -124.3(2) . . . . ?
C19 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C16 -178.8(2) . . . . ?
C14 C15 C16 C17 1.9(4) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C13 C14 C19 C18 177.4(2) . . . . ?
C17 C18 C19 C14 0.9(4) . . . . ?
C24 N2 C20 C21 -4.3(3) . . . . ?
Zn1 N2 C20 C21 162.53(17) . . . . ?
C24 N2 C20 C13 174.20(19) . . . . ?
Zn1 N2 C20 C13 -18.9(3) . . . . ?
N1 C13 C20 N2 9.8(3) . . . . ?
C14 C13 C20 N2 -167.16(19) . . . . ?
N1 C13 C20 C21 -171.7(2) . . . . ?
C14 C13 C20 C21 11.3(3) . . . . ?
N2 C20 C21 C22 1.4(3) . . . . ?
C13 C20 C21 C22 -177.0(2) . . . . ?
C20 C21 C22 C23 1.8(3) . . . . ?
C21 C22 C23 C24 -2.1(3) . . . . ?
C20 N2 C24 C23 4.0(3) . . . . ?
Zn1 N2 C24 C23 -163.45(16) . . . . ?
C20 N2 C24 C25 -176.43(19) . . . . ?
Zn1 N2 C24 C25 16.1(2) . . . . ?
C22 C23 C24 N2 -0.8(3) . . . . ?
C22 C23 C24 C25 179.6(2) . . . . ?
C32 N3 C25 C24 169.33(18) . . . . ?
Zn1 N3 C25 C24 -0.5(2) . . . . ?
C32 N3 C25 C26 -8.9(3) . . . . ?
Zn1 N3 C25 C26 -178.73(16) . . . . ?
N2 C24 C25 N3 -9.6(3) . . . . ?
C23 C24 C25 N3 170.0(2) . . . . ?
N2 C24 C25 C26 168.77(18) . . . . ?
C23 C24 C25 C26 -11.7(3) . . . . ?
N3 C25 C26 C27 126.2(2) . . . . ?
C24 C25 C26 C27 -52.1(3) . . . . ?
N3 C25 C26 C31 -55.6(3) . . . . ?
C24 C25 C26 C31 126.2(2) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
C25 C26 C27 C28 178.0(2) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C26 -0.9(4) . . . . ?
C27 C26 C31 C30 1.1(3) . . . . ?
C25 C26 C31 C30 -177.2(2) . . . . ?
C25 N3 C32 C37 114.4(2) . . . . ?
Zn1 N3 C32 C37 -78.0(2) . . . . ?
C25 N3 C32 C33 -68.7(3) . . . . ?
Zn1 N3 C32 C33 99.0(2) . . . . ?
C37 C32 C33 C34 -3.2(3) . . . . ?
N3 C32 C33 C34 179.9(2) . . . . ?
C37 C32 C33 C38 172.2(2) . . . . ?
N3 C32 C33 C38 -4.7(3) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C38 C33 C34 C35 -175.0(2) . . . . ?
C33 C34 C35 C36 1.9(4) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C35 C36 C37 C32 -1.0(4) . . . . ?
C35 C36 C37 C41 177.2(2) . . . . ?
C33 C32 C37 C36 3.4(3) . . . . ?
N3 C32 C37 C36 -179.7(2) . . . . ?
C33 C32 C37 C41 -174.7(2) . . . . ?
N3 C32 C37 C41 2.2(3) . . . . ?
C34 C33 C38 C39 -44.3(3) . . . . ?
C32 C33 C38 C39 140.4(2) . . . . ?
C34 C33 C38 C40 79.5(3) . . . . ?
C32 C33 C38 C40 -95.8(3) . . . . ?
C36 C37 C41 C43 -65.9(3) . . . . ?
C32 C37 C41 C43 112.2(3) . . . . ?
C36 C37 C41 C42 57.4(3) . . . . ?
C32 C37 C41 C42 -124.5(2) . . . . ?
C48 N4 C44 C45 1.3(3) . . . . ?
Zn1 N4 C44 C45 -172.05(17) . . . . ?
N4 C44 C45 C46 -1.4(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 1.7(4) . . . . ?
C44 N4 C48 C47 0.3(4) . . . . ?
Zn1 N4 C48 C47 173.68(19) . . . . ?
C46 C47 C48 N4 -1.8(4) . . . . ?
C51 C52 O52 C53 174.8(3) . . . . ?
C52 O52 C53 C54 168.0(2) . . . . ?
C61 C62 O62 C63 -179.6(3) . . . . ?
C62 O62 C63 C64 175.9(3) . . . . ?

_refine_diff_density_max         1.418
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_TWM126FMI
_database_code_depnum_ccdc_archive 'CCDC 1059919'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H47 Al Cl2 N3, 2(C4 H8 O)'
_chemical_formula_sum            'C51 H63 Al Cl2 N3 O2'
_chemical_formula_weight         847.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   9.5271(3)
_cell_length_b                   11.8468(4)
_cell_length_c                   21.7771(8)
_cell_angle_alpha                103.835(2)
_cell_angle_beta                 100.7930(10)
_cell_angle_gamma                91.694(2)
_cell_volume                     2337.23(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      72.06

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.750
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_T_max  0.7210
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11023
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.792
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             8006
_reflns_number_gt                7324
_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. 
 
 029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.936 Note
 911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.600  538 Report
 Due to the Cu wavelength and the 3-circle diffractometer, all of the 
 unique reflections for the triclinic cell were unable to be collected.

 Due to the disorder within the THF molecules, DFIX and SIMU restraints
 were required.

 J.C. FETTINGER, U.C. DAVIS
;

_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0921P)²+1.2336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8006
_refine_ls_number_parameters     594
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.055
_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
Al1 Al 0.43047(5) 0.43935(5) 0.27294(3) 0.02488(15) Uani 1 1 d . . . . .
Cl1 Cl 0.61848(5) 0.46363(4) 0.23487(2) 0.03184(15) Uani 1 1 d . . . . .
Cl2 Cl 0.45055(5) 0.30862(4) 0.32816(2) 0.03072(14) Uani 1 1 d . . . . .
C1 C 0.62002(19) 0.65724(17) 0.37549(9) 0.0258(4) Uani 1 1 d . . . . .
N1 N 0.48124(16) 0.59160(14) 0.34935(7) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.71772(19) 0.62650(18) 0.42461(9) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.24792(16) 0.49293(14) 0.27894(8) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.8465(2) 0.69520(19) 0.44940(11) 0.0334(5) Uani 1 1 d . . . . .
H3 H 0.9133 0.6771 0.4833 0.040 Uiso 1 1 calc R U . . .
N3 N 0.30954(17) 0.34410(15) 0.18661(8) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.8795(2) 0.78927(19) 0.42581(11) 0.0354(5) Uani 1 1 d . . . . .
H4 H 0.9667 0.8364 0.4443 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7854(2) 0.81430(18) 0.37534(11) 0.0339(5) Uani 1 1 d . . . . .
H5 H 0.8105 0.8768 0.3581 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6537(2) 0.74946(18) 0.34908(10) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.6909(2) 0.52075(19) 0.45032(10) 0.0301(4) Uani 1 1 d . . . . .
H7 H 0.5870 0.4935 0.4355 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7265(2) 0.5466(2) 0.52428(11) 0.0384(5) Uani 1 1 d . . . . .
H8A H 0.8301 0.5647 0.5396 0.058 Uiso 1 1 calc R U . . .
H8B H 0.6964 0.4782 0.5379 0.058 Uiso 1 1 calc R U . . .
H8C H 0.6759 0.6133 0.5425 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7781(2) 0.4220(2) 0.42207(11) 0.0359(5) Uani 1 1 d . . . . .
H9A H 0.7520 0.4027 0.3748 0.054 Uiso 1 1 calc R U . . .
H9B H 0.7575 0.3531 0.4374 0.054 Uiso 1 1 calc R U . . .
H9C H 0.8805 0.4468 0.4359 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5547(2) 0.78285(19) 0.29374(10) 0.0347(5) Uani 1 1 d . . . . .
H10 H 0.4692 0.7250 0.2787 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6294(3) 0.7781(2) 0.23670(12) 0.0457(6) Uani 1 1 d . . . . .
H11A H 0.7090 0.8386 0.2493 0.069 Uiso 1 1 calc R U . . .
H11B H 0.5606 0.7913 0.2001 0.069 Uiso 1 1 calc R U . . .
H11C H 0.6663 0.7014 0.2243 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5020(2) 0.9042(2) 0.31518(12) 0.0389(5) Uani 1 1 d . . . . .
H12A H 0.4628 0.9093 0.3542 0.058 Uiso 1 1 calc R U . . .
H12B H 0.4271 0.9176 0.2807 0.058 Uiso 1 1 calc R U . . .
H12C H 0.5822 0.9634 0.3243 0.058 Uiso 1 1 calc R U . . .
C13 C 0.36779(19) 0.63686(17) 0.36875(9) 0.0248(4) Uani 1 1 d . . . . .
C14 C 0.23203(19) 0.57534(17) 0.33217(9) 0.0252(4) Uani 1 1 d . . . . .
C15 C 0.0982(2) 0.59358(18) 0.34717(10) 0.0285(4) Uani 1 1 d . . . . .
H15 H 0.0882 0.6512 0.3845 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0216(2) 0.52628(19) 0.30680(10) 0.0307(4) Uani 1 1 d . . . . .
H16 H -0.1140 0.5372 0.3167 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0054(2) 0.44325(19) 0.25204(10) 0.0306(4) Uani 1 1 d . . . . .
H17 H -0.0866 0.3976 0.2241 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1311(2) 0.42747(18) 0.23839(9) 0.0269(4) Uani 1 1 d . . . . .
C19 C 0.1693(2) 0.34726(18) 0.18419(9) 0.0277(4) Uani 1 1 d . . . . .
C20 C 0.36556(19) 0.74264(17) 0.42127(10) 0.0269(4) Uani 1 1 d . . . . .
C21 C 0.4458(2) 0.75432(19) 0.48356(10) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.5074 0.6960 0.4922 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4355(2) 0.8504(2) 0.53255(11) 0.0366(5) Uani 1 1 d . . . . .
H22 H 0.4896 0.8575 0.5748 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3471(2) 0.9365(2) 0.52041(11) 0.0383(5) Uani 1 1 d . . . . .
H23 H 0.3411 1.0027 0.5542 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2670(2) 0.92618(19) 0.45887(11) 0.0351(5) Uani 1 1 d . . . . .
H24 H 0.2066 0.9854 0.4505 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2753(2) 0.82940(18) 0.40960(10) 0.0305(4) Uani 1 1 d . . . . .
H25 H 0.2194 0.8220 0.3677 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0562(2) 0.27624(19) 0.13199(10) 0.0318(4) Uani 1 1 d . . . . .
C27 C -0.0581(2) 0.3279(2) 0.10164(11) 0.0407(5) Uani 1 1 d . . . . .
H27 H -0.0610 0.4102 0.1129 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1671(3) 0.2593(3) 0.05522(12) 0.0480(6) Uani 1 1 d . . . . .
H28 H -0.2440 0.2949 0.0346 0.058 Uiso 1 1 calc R U . . .
C29 C -0.1644(3) 0.1395(3) 0.03880(12) 0.0491(6) Uani 1 1 d . . . . .
H29 H -0.2397 0.0928 0.0073 0.059 Uiso 1 1 calc R U . . .
C30 C -0.0519(3) 0.0878(2) 0.06843(12) 0.0476(6) Uani 1 1 d . . . . .
H30 H -0.0499 0.0053 0.0572 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0579(2) 0.1556(2) 0.11442(11) 0.0393(5) Uani 1 1 d . . . . .
H31 H 0.1353 0.1193 0.1342 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3583(2) 0.29152(19) 0.12777(9) 0.0296(4) Uani 1 1 d . . . . .
C33 C 0.3457(2) 0.3528(2) 0.07951(11) 0.0366(5) Uani 1 1 d . . . . .
C34 C 0.3916(3) 0.3012(2) 0.02253(11) 0.0437(6) Uani 1 1 d . . . . .
H34 H 0.3825 0.3406 -0.0110 0.052 Uiso 1 1 calc R U . . .
C35 C 0.4490(3) 0.1956(2) 0.01401(12) 0.0458(6) Uani 1 1 d . . . . .
H35 H 0.4776 0.1617 -0.0254 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4652(3) 0.1383(2) 0.06262(11) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.5079 0.0660 0.0568 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4200(2) 0.1845(2) 0.12041(10) 0.0337(5) Uani 1 1 d . . . . .
C38 C 0.2912(3) 0.4729(2) 0.08656(13) 0.0505(6) Uani 1 1 d . . . . .
H38 H 0.2494 0.4917 0.1263 0.061 Uiso 1 1 calc R U . . .
C39 C 0.1755(3) 0.4808(3) 0.02951(19) 0.0705(9) Uani 1 1 d . . . . .
H39A H 0.2167 0.4698 -0.0093 0.106 Uiso 1 1 calc R U . . .
H39B H 0.1372 0.5576 0.0385 0.106 Uiso 1 1 calc R U . . .
H39C H 0.0981 0.4200 0.0227 0.106 Uiso 1 1 calc R U . . .
C40 C 0.4138(4) 0.5643(3) 0.09479(18) 0.0748(10) Uani 1 1 d . . . . .
H40A H 0.4890 0.5597 0.1313 0.112 Uiso 1 1 calc R U . . .
H40B H 0.3780 0.6421 0.1029 0.112 Uiso 1 1 calc R U . . .
H40C H 0.4531 0.5499 0.0554 0.112 Uiso 1 1 calc R U . . .
C41 C 0.4415(2) 0.1176(2) 0.17232(10) 0.0368(5) Uani 1 1 d . . . . .
H41 H 0.3864 0.1539 0.2058 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5999(3) 0.1267(2) 0.20498(12) 0.0475(6) Uani 1 1 d . . . . .
H42A H 0.6558 0.0895 0.1733 0.071 Uiso 1 1 calc R U . . .
H42B H 0.6107 0.0874 0.2402 0.071 Uiso 1 1 calc R U . . .
H42C H 0.6345 0.2090 0.2223 0.071 Uiso 1 1 calc R U . . .
C43 C 0.3858(3) -0.0110(2) 0.14581(12) 0.0468(6) Uani 1 1 d . . . . .
H43A H 0.2892 -0.0165 0.1195 0.070 Uiso 1 1 calc R U . . .
H43B H 0.3828 -0.0467 0.1818 0.070 Uiso 1 1 calc R U . . .
H43C H 0.4498 -0.0520 0.1192 0.070 Uiso 1 1 calc R U . . .
O51 O 0.0737(10) 0.7142(6) 0.2046(4) 0.163(3) Uani 0.63 1 d D U P A 1
C51 C 0.1531(5) 0.7905(6) 0.1793(3) 0.0664(15) Uani 0.63 1 d D . P A 1
H51A H 0.2255 0.7480 0.1576 0.080 Uiso 0.63 1 calc R U P A 1
H51B H 0.2030 0.8565 0.2145 0.080 Uiso 0.63 1 calc R U P A 1
C52 C 0.0499(6) 0.8329(6) 0.1330(3) 0.0799(18) Uani 0.63 1 d D . P A 1
H52A H 0.0707 0.8069 0.0892 0.096 Uiso 0.63 1 calc R U P A 1
H52B H 0.0550 0.9192 0.1451 0.096 Uiso 0.63 1 calc R U P A 1
C53 C -0.0937(6) 0.7845(7) 0.1345(5) 0.100(2) Uani 0.63 1 d D U P A 1
H53A H -0.1575 0.7663 0.0913 0.120 Uiso 0.63 1 calc R U P A 1
H53B H -0.1396 0.8378 0.1659 0.120 Uiso 0.63 1 calc R U P A 1
C54 C -0.0555(9) 0.6772(6) 0.1554(4) 0.114(3) Uani 0.63 1 d D . P A 1
H54A H -0.1330 0.6477 0.1734 0.137 Uiso 0.63 1 calc R U P A 1
H54B H -0.0372 0.6154 0.1189 0.137 Uiso 0.63 1 calc R U P A 1
O55 O 0.1456(7) 0.7980(8) 0.2458(3) 0.095(2) Uani 0.37 1 d D . P B 2
C55 C -0.0073(8) 0.7931(11) 0.2319(5) 0.079(3) Uani 0.37 1 d D U P B 2
H55A H -0.0422 0.8532 0.2644 0.095 Uiso 0.37 1 calc R U P B 2
H55B H -0.0482 0.7155 0.2323 0.095 Uiso 0.37 1 calc R U P B 2
C56 C -0.0503(11) 0.8148(14) 0.1660(5) 0.096(3) Uani 0.37 1 d D U P B 2
H56A H -0.0424 0.8990 0.1676 0.116 Uiso 0.37 1 calc R U P B 2
H56B H -0.1488 0.7813 0.1449 0.116 Uiso 0.37 1 calc R U P B 2
C57 C 0.0620(15) 0.7496(15) 0.1327(4) 0.124(6) Uani 0.37 1 d D . P B 2
H57A H 0.0193 0.6758 0.1016 0.149 Uiso 0.37 1 calc R U P B 2
H57B H 0.1092 0.7982 0.1101 0.149 Uiso 0.37 1 calc R U P B 2
C58 C 0.1616(11) 0.7278(8) 0.1875(4) 0.062(2) Uani 0.37 1 d D . P B 2
H58A H 0.1466 0.6451 0.1882 0.074 Uiso 0.37 1 calc R U P B 2
H58B H 0.2609 0.7411 0.1818 0.074 Uiso 0.37 1 calc R U P B 2
O61 O 0.0236(3) 0.0307(3) 0.35542(16) 0.0921(9) Uani 1 1 d . . . . .
C61 C 0.1494(10) 0.0960(10) 0.3483(5) 0.063(2) Uani 0.39 1 d . U P C 1
H61A H 0.2259 0.0450 0.3369 0.076 Uiso 0.39 1 calc R U P C 1
H61B H 0.1884 0.1593 0.3872 0.076 Uiso 0.39 1 calc R U P C 1
C61B C 0.1271(7) 0.0484(6) 0.3137(3) 0.0640(14) Uani 0.61 1 d . U P C 2
H61C H 0.2257 0.0696 0.3394 0.077 Uiso 0.61 1 calc R U P C 2
H61D H 0.1271 -0.0224 0.2787 0.077 Uiso 0.61 1 calc R U P C 2
C62 C 0.0701(4) 0.1459(3) 0.28772(19) 0.0707(9) Uani 1 1 d . . . . .
H62A H 0.1336 0.1983 0.2738 0.085 Uiso 0.39 1 calc R U P C 1
H62B H 0.0179 0.0845 0.2504 0.085 Uiso 0.39 1 calc R U P C 1
H62C H 0.0143 0.1156 0.2432 0.085 Uiso 0.61 1 calc R U P C 2
H62D H 0.1500 0.2001 0.2865 0.085 Uiso 0.61 1 calc R U P C 2
C63 C -0.0230(4) 0.2077(3) 0.32984(19) 0.0721(9) Uani 1 1 d . . . . .
H63A H -0.1088 0.2309 0.3038 0.087 Uiso 1 1 calc R U . . .
H63B H 0.0296 0.2785 0.3604 0.087 Uiso 1 1 calc R U . . .
C64 C -0.0647(4) 0.1234(3) 0.36523(19) 0.0716(9) Uani 1 1 d . . . . .
H64A H -0.0518 0.1614 0.4119 0.086 Uiso 1 1 calc R U . . .
H64B H -0.1666 0.0944 0.3487 0.086 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
Al1 N2 1.8855(16) . ?
Al1 N3 2.0574(17) . ?
Al1 N1 2.1136(17) . ?
Al1 Cl1 2.1491(7) . ?
Al1 Cl2 2.1688(8) . ?
C1 C6 1.406(3) . ?
C1 C2 1.406(3) . ?
C1 N1 1.457(2) . ?
N1 C13 1.316(2) . ?
C2 C3 1.394(3) . ?
C2 C7 1.523(3) . ?
N2 C14 1.361(3) . ?
N2 C18 1.369(2) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
N3 C19 1.329(3) . ?
N3 C32 1.450(2) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.524(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.535(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.532(3) . ?
C10 C11 1.534(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.456(3) . ?
C13 C20 1.485(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.440(3) . ?
C19 C26 1.480(3) . ?
C20 C25 1.398(3) . ?
C20 C21 1.400(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.390(3) . ?
C26 C27 1.400(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.401(3) . ?
C32 C33 1.403(3) . ?
C33 C34 1.400(3) . ?
C33 C38 1.512(4) . ?
C34 C35 1.367(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.516(3) . ?
C38 C39 1.522(4) . ?
C38 C40 1.524(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.532(3) . ?
C41 C43 1.534(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O51 C51 1.431(7) . ?
O51 C54 1.451(7) . ?
C51 C52 1.461(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.477(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.482(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O55 C58 1.381(8) . ?
O55 C55 1.428(8) . ?
C55 C56 1.501(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.529(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.458(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O61 C64 1.403(4) . ?
O61 C61 1.460(10) . ?
O61 C61B 1.501(7) . ?
C61 C62 1.639(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61B C62 1.477(7) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62 C63 1.479(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C63 C64 1.487(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N3 78.97(7) . . ?
N2 Al1 N1 78.04(7) . . ?
N3 Al1 N1 152.42(7) . . ?
N2 Al1 Cl1 143.49(6) . . ?
N3 Al1 Cl1 95.22(5) . . ?
N1 Al1 Cl1 94.21(5) . . ?
N2 Al1 Cl2 104.00(6) . . ?
N3 Al1 Cl2 100.65(5) . . ?
N1 Al1 Cl2 99.53(5) . . ?
Cl1 Al1 Cl2 112.49(3) . . ?
C6 C1 C2 121.56(17) . . ?
C6 C1 N1 118.04(18) . . ?
C2 C1 N1 120.38(17) . . ?
C13 N1 C1 118.30(15) . . ?
C13 N1 Al1 113.30(12) . . ?
C1 N1 Al1 127.84(12) . . ?
C3 C2 C1 117.78(19) . . ?
C3 C2 C7 119.00(18) . . ?
C1 C2 C7 123.20(17) . . ?
C14 N2 C18 120.51(16) . . ?
C14 N2 Al1 119.45(12) . . ?
C18 N2 Al1 117.89(13) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C19 N3 C32 118.29(16) . . ?
C19 N3 Al1 113.12(13) . . ?
C32 N3 Al1 127.89(12) . . ?
C5 C4 C3 119.74(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C10 118.31(19) . . ?
C1 C6 C10 123.72(18) . . ?
C2 C7 C9 109.77(17) . . ?
C2 C7 C8 113.44(18) . . ?
C9 C7 C8 109.36(18) . . ?
C2 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 111.76(18) . . ?
C6 C10 C11 110.95(19) . . ?
C12 C10 C11 109.76(19) . . ?
C6 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.18(16) . . ?
N1 C13 C20 127.10(16) . . ?
C14 C13 C20 118.69(16) . . ?
N2 C14 C15 120.99(17) . . ?
N2 C14 C13 112.52(16) . . ?
C15 C14 C13 126.50(18) . . ?
C14 C15 C16 119.14(18) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.80(18) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.45(18) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N2 C18 C17 120.10(18) . . ?
N2 C18 C19 112.23(16) . . ?
C17 C18 C19 127.67(18) . . ?
N3 C19 C18 114.41(17) . . ?
N3 C19 C26 125.41(18) . . ?
C18 C19 C26 120.18(17) . . ?
C25 C20 C21 119.01(19) . . ?
C25 C20 C13 119.63(18) . . ?
C21 C20 C13 121.24(18) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 118.6(2) . . ?
C31 C26 C19 120.23(19) . . ?
C27 C26 C19 121.1(2) . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 121.19(19) . . ?
C37 C32 N3 120.78(19) . . ?
C33 C32 N3 117.99(19) . . ?
C34 C33 C32 117.8(2) . . ?
C34 C33 C38 118.3(2) . . ?
C32 C33 C38 123.9(2) . . ?
C35 C34 C33 121.6(2) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 121.2(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 118.2(2) . . ?
C36 C37 C41 118.8(2) . . ?
C32 C37 C41 123.07(19) . . ?
C33 C38 C39 112.8(3) . . ?
C33 C38 C40 110.7(2) . . ?
C39 C38 C40 108.9(2) . . ?
C33 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.7(2) . . ?
C37 C41 C43 112.23(18) . . ?
C42 C41 C43 109.8(2) . . ?
C37 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C43 C41 H41 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 O51 C54 103.8(5) . . ?
O51 C51 C52 106.9(5) . . ?
O51 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O51 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 C53 107.1(4) . . ?
C51 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
C51 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 100.2(5) . . ?
C52 C53 H53A 111.7 . . ?
C54 C53 H53A 111.7 . . ?
C52 C53 H53B 111.7 . . ?
C54 C53 H53B 111.7 . . ?
H53A C53 H53B 109.5 . . ?
O51 C54 C53 104.1(5) . . ?
O51 C54 H54A 110.9 . . ?
C53 C54 H54A 110.9 . . ?
O51 C54 H54B 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 109.0 . . ?
C58 O55 C55 96.9(7) . . ?
O55 C55 C56 106.6(7) . . ?
O55 C55 H55A 110.4 . . ?
C56 C55 H55A 110.4 . . ?
O55 C55 H55B 110.4 . . ?
C56 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 C57 100.0(7) . . ?
C55 C56 H56A 111.8 . . ?
C57 C56 H56A 111.8 . . ?
C55 C56 H56B 111.8 . . ?
C57 C56 H56B 111.8 . . ?
H56A C56 H56B 109.5 . . ?
C58 C57 C56 101.5(7) . . ?
C58 C57 H57A 111.5 . . ?
C56 C57 H57A 111.5 . . ?
C58 C57 H57B 111.5 . . ?
C56 C57 H57B 111.5 . . ?
H57A C57 H57B 109.3 . . ?
O55 C58 C57 112.8(7) . . ?
O55 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
O55 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C64 O61 C61 98.0(5) . . ?
C64 O61 C61B 111.6(3) . . ?
O61 C61 C62 97.0(6) . . ?
O61 C61 H61A 112.4 . . ?
C62 C61 H61A 112.4 . . ?
O61 C61 H61B 112.4 . . ?
C62 C61 H61B 112.4 . . ?
H61A C61 H61B 109.9 . . ?
C62 C61B O61 102.5(4) . . ?
C62 C61B H61C 111.3 . . ?
O61 C61B H61C 111.3 . . ?
C62 C61B H61D 111.3 . . ?
O61 C61B H61D 111.3 . . ?
H61C C61B H61D 109.2 . . ?
C61B C62 C63 108.6(4) . . ?
C63 C62 C61 88.5(4) . . ?
C63 C62 H62A 113.9 . . ?
C61 C62 H62A 113.9 . . ?
C63 C62 H62B 113.9 . . ?
C61 C62 H62B 113.9 . . ?
H62A C62 H62B 111.1 . . ?
C61B C62 H62C 110.0 . . ?
C63 C62 H62C 110.0 . . ?
C61B C62 H62D 110.0 . . ?
C63 C62 H62D 110.0 . . ?
H62C C62 H62D 108.4 . . ?
C62 C63 C64 105.6(3) . . ?
C62 C63 H63A 110.6 . . ?
C64 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.8 . . ?
O61 C64 C63 107.4(3) . . ?
O61 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O61 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 N1 C13 -79.6(2) . . . . ?
C2 C1 N1 C13 101.9(2) . . . . ?
C6 C1 N1 Al1 91.2(2) . . . . ?
C2 C1 N1 Al1 -87.3(2) . . . . ?
C6 C1 C2 C3 3.9(3) . . . . ?
N1 C1 C2 C3 -177.62(16) . . . . ?
C6 C1 C2 C7 -174.36(18) . . . . ?
N1 C1 C2 C7 4.1(3) . . . . ?
N3 Al1 N2 C14 -179.30(16) . . . . ?
N1 Al1 N2 C14 -14.66(14) . . . . ?
Cl1 Al1 N2 C14 -95.46(16) . . . . ?
Cl2 Al1 N2 C14 82.33(15) . . . . ?
N3 Al1 N2 C18 17.27(14) . . . . ?
N1 Al1 N2 C18 -178.09(15) . . . . ?
Cl1 Al1 N2 C18 101.10(15) . . . . ?
Cl2 Al1 N2 C18 -81.10(14) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C7 C2 C3 C4 177.01(19) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C3 C4 C5 C6 2.8(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C10 179.50(19) . . . . ?
C2 C1 C6 C5 -3.1(3) . . . . ?
N1 C1 C6 C5 178.38(16) . . . . ?
C2 C1 C6 C10 177.10(18) . . . . ?
N1 C1 C6 C10 -1.4(3) . . . . ?
C3 C2 C7 C9 -75.7(2) . . . . ?
C1 C2 C7 C9 102.6(2) . . . . ?
C3 C2 C7 C8 47.0(2) . . . . ?
C1 C2 C7 C8 -134.71(19) . . . . ?
C5 C6 C10 C12 -65.1(2) . . . . ?
C1 C6 C10 C12 114.7(2) . . . . ?
C5 C6 C10 C11 57.8(2) . . . . ?
C1 C6 C10 C11 -122.5(2) . . . . ?
C1 N1 C13 C14 170.02(16) . . . . ?
Al1 N1 C13 C14 -2.1(2) . . . . ?
C1 N1 C13 C20 -8.2(3) . . . . ?
Al1 N1 C13 C20 179.66(16) . . . . ?
C18 N2 C14 C15 1.1(3) . . . . ?
Al1 N2 C14 C15 -161.89(15) . . . . ?
C18 N2 C14 C13 -179.22(17) . . . . ?
Al1 N2 C14 C13 17.8(2) . . . . ?
N1 C13 C14 N2 -9.0(2) . . . . ?
C20 C13 C14 N2 169.40(17) . . . . ?
N1 C13 C14 C15 170.67(19) . . . . ?
C20 C13 C14 C15 -10.9(3) . . . . ?
N2 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 -179.76(19) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C14 N2 C18 C17 -1.2(3) . . . . ?
Al1 N2 C18 C17 162.02(16) . . . . ?
C14 N2 C18 C19 178.61(18) . . . . ?
Al1 N2 C18 C19 -18.1(2) . . . . ?
C16 C17 C18 N2 0.4(3) . . . . ?
C16 C17 C18 C19 -179.4(2) . . . . ?
C32 N3 C19 C18 -163.66(18) . . . . ?
Al1 N3 C19 C18 7.5(2) . . . . ?
C32 N3 C19 C26 16.8(3) . . . . ?
Al1 N3 C19 C26 -172.09(16) . . . . ?
N2 C18 C19 N3 5.8(3) . . . . ?
C17 C18 C19 N3 -174.4(2) . . . . ?
N2 C18 C19 C26 -174.63(18) . . . . ?
C17 C18 C19 C26 5.2(3) . . . . ?
N1 C13 C20 C25 129.8(2) . . . . ?
C14 C13 C20 C25 -48.4(3) . . . . ?
N1 C13 C20 C21 -54.1(3) . . . . ?
C14 C13 C20 C21 127.73(19) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C13 C20 C21 C22 -176.23(18) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C20 -0.9(3) . . . . ?
C21 C20 C25 C24 0.8(3) . . . . ?
C13 C20 C25 C24 177.03(17) . . . . ?
N3 C19 C26 C31 54.2(3) . . . . ?
C18 C19 C26 C31 -125.3(2) . . . . ?
N3 C19 C26 C27 -129.1(2) . . . . ?
C18 C19 C26 C27 51.4(3) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
C19 C26 C27 C28 -176.6(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 0.6(4) . . . . ?
C27 C26 C31 C30 -0.7(3) . . . . ?
C19 C26 C31 C30 176.0(2) . . . . ?
C19 N3 C32 C37 -109.6(2) . . . . ?
Al1 N3 C32 C37 80.7(2) . . . . ?
C19 N3 C32 C33 72.3(2) . . . . ?
Al1 N3 C32 C33 -97.3(2) . . . . ?
C37 C32 C33 C34 2.6(3) . . . . ?
N3 C32 C33 C34 -179.38(19) . . . . ?
C37 C32 C33 C38 -174.9(2) . . . . ?
N3 C32 C33 C38 3.1(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C38 C33 C34 C35 176.6(2) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C35 C36 C37 C32 -0.4(3) . . . . ?
C35 C36 C37 C41 -179.7(2) . . . . ?
C33 C32 C37 C36 -1.9(3) . . . . ?
N3 C32 C37 C36 -179.88(18) . . . . ?
C33 C32 C37 C41 177.37(19) . . . . ?
N3 C32 C37 C41 -0.6(3) . . . . ?
C34 C33 C38 C39 52.0(3) . . . . ?
C32 C33 C38 C39 -130.5(3) . . . . ?
C34 C33 C38 C40 -70.3(3) . . . . ?
C32 C33 C38 C40 107.2(3) . . . . ?
C36 C37 C41 C42 73.2(3) . . . . ?
C32 C37 C41 C42 -106.0(2) . . . . ?
C36 C37 C41 C43 -49.9(3) . . . . ?
C32 C37 C41 C43 130.8(2) . . . . ?
C54 O51 C51 C52 22.8(9) . . . . ?
O51 C51 C52 C53 3.0(9) . . . . ?
C51 C52 C53 C54 -26.7(9) . . . . ?
C51 O51 C54 C53 -40.4(9) . . . . ?
C52 C53 C54 O51 41.0(9) . . . . ?
C58 O55 C55 C56 -47.0(12) . . . . ?
O55 C55 C56 C57 37.5(14) . . . . ?
C55 C56 C57 C58 -12.0(15) . . . . ?
C55 O55 C58 C57 40.0(13) . . . . ?
C56 C57 C58 O55 -17.6(16) . . . . ?
C64 O61 C61 C62 -57.4(6) . . . . ?
C64 O61 C61B C62 -12.4(6) . . . . ?
O61 C61B C62 C63 20.1(5) . . . . ?
O61 C61 C62 C63 61.8(6) . . . . ?
C61B C62 C63 C64 -20.7(5) . . . . ?
C61 C62 C63 C64 -42.9(5) . . . . ?
C61 O61 C64 C63 29.9(6) . . . . ?
C61B O61 C64 C63 0.0(5) . . . . ?
C62 C63 C64 O61 12.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C55 H55A O61 0.99 2.49 3.359(13) 146. 1_565
C61B H61D O55 0.99 2.10 3.008(11) 152. 1_545

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_TWM98F1MI
_database_code_depnum_ccdc_archive 'CCDC 1059920'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C74 H102 Cl2 Mg3 N6 O2), C6 H14, 3(C4 H10 O)'
_chemical_formula_sum            'C166 H248 Cl4 Mg6 N12 O7'
_chemical_formula_weight         2811.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.5150(10)
_cell_length_b                   15.5547(7)
_cell_length_c                   43.771(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.110(3)
_cell_angle_gamma                90
_cell_volume                     15886.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      71.76

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             6096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    1.357
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_T_max  0.7791
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33899
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_max         72.220
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15184
_reflns_number_gt                11852
_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. 

413_ALERT_2_A Short Inter XH3 .. XHn     H79C   ..  H58D    ..       1.71 Ang. 
#============================================================================= 
411_ALERT_2_B Short Inter H...H Contact  H6A    ..  H81B    ..       1.99 Ang. 
413_ALERT_2_B Short Inter XH3 .. XHn     H30B   ..  H58E    ..       1.97 Ang. 
413_ALERT_2_B Short Inter XH3 .. XHn     H71D   ..  H79A    ..       1.96 Ang. 
413_ALERT_2_B Short Inter XH3 .. XHn     H91A   ..  H66B    ..       1.94 Ang. 
#============================================================================= 
The above alerts are generated due to large libration in both the main 
molecules' disordered side chains and the solvent molecules. 
  
  
;


_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1089P)²+35.7785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15184
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.05304(3) 0.12260(4) 0.07500(2) 0.02892(17) Uani 1 1 d . . . . .
Cl2 Cl 0.09465(3) 0.11824(5) 0.16478(2) 0.03070(17) Uani 1 1 d . . . . .
Mg1 Mg 0.19002(4) 0.18161(6) 0.16046(2) 0.0278(2) Uani 1 1 d . . . . .
Mg2 Mg -0.04380(4) 0.18707(6) 0.07696(2) 0.0251(2) Uani 1 1 d D . . . .
Mg3 Mg 0.07145(4) 0.20811(6) 0.12077(2) 0.0245(2) Uani 1 1 d . . . . .
O1 O 0.23298(10) 0.10517(15) 0.19414(5) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.19239(11) 0.30033(17) 0.18481(6) 0.0345(6) Uani 1 1 d . . . . .
N2 N 0.15215(10) 0.26262(15) 0.12629(6) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.22523(10) 0.13285(16) 0.12154(6) 0.0289(5) Uani 1 1 d . . . . .
N4 N -0.04155(11) 0.31209(16) 0.05662(6) 0.0279(5) Uani 1 1 d . . . . .
N5 N -0.01028(10) 0.25953(15) 0.11453(5) 0.0240(5) Uani 1 1 d . . . . .
N6 N -0.08584(10) 0.12877(15) 0.11252(6) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.16118(15) 0.4540(2) 0.18113(8) 0.0388(7) Uani 1 1 d . . . . .
H1A H 0.1768 0.4546 0.2029 0.058 Uiso 1 1 calc R U . . .
H1B H 0.1201 0.4672 0.1791 0.058 Uiso 1 1 calc R U . . .
H1C H 0.1809 0.4973 0.1700 0.058 Uiso 1 1 calc R U . . .
C2 C 0.16990(13) 0.36609(19) 0.16774(8) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.15311(12) 0.35121(18) 0.13607(7) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.13973(12) 0.41286(19) 0.11358(7) 0.0312(6) Uani 1 1 d . . . . .
H4A H 0.1311 0.4699 0.1193 0.037 Uiso 1 1 calc R U . . .
C5 C 0.13887(13) 0.3919(2) 0.08259(8) 0.0334(7) Uani 1 1 d . . . . .
H5A H 0.1234 0.4306 0.0670 0.040 Uiso 1 1 calc R U . . .
C6 C 0.16144(14) 0.3122(2) 0.07494(7) 0.0329(6) Uani 1 1 d . . . . .
H6A H 0.1676 0.3005 0.0543 0.039 Uiso 1 1 calc R U . . .
C7 C 0.17468(12) 0.25090(19) 0.09759(7) 0.0275(6) Uani 1 1 d . . . . .
C8 C 0.20829(13) 0.1760(2) 0.09546(7) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.22024(16) 0.1443(2) 0.06463(8) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.2396 0.0885 0.0670 0.059 Uiso 1 1 calc R U . . .
H9B H 0.2449 0.1856 0.0556 0.059 Uiso 1 1 calc R U . . .
H9C H 0.1841 0.1381 0.0511 0.059 Uiso 1 1 calc R U . . .
C10 C 0.21130(16) 0.3105(2) 0.21681(8) 0.0416(8) Uani 1 1 d . . . . .
C11 C 0.17205(18) 0.3055(3) 0.23853(8) 0.0490(9) Uani 1 1 d . . . . .
C12 C 0.1934(2) 0.3056(3) 0.26988(9) 0.0636(12) Uani 1 1 d . . . . .
H12A H 0.1675 0.3025 0.2849 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2518(2) 0.3101(3) 0.27920(11) 0.0743(16) Uani 1 1 d . . . . .
H13A H 0.2658 0.3078 0.3005 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2893(2) 0.3179(3) 0.25780(11) 0.0651(13) Uani 1 1 d . . . . .
H14A H 0.3291 0.3235 0.2647 0.078 Uiso 1 1 calc R U . . .
C15 C 0.27099(17) 0.3181(2) 0.22633(10) 0.0494(9) Uani 1 1 d . . . . .
C16 C 0.10708(18) 0.3015(3) 0.22937(8) 0.0510(10) Uani 1 1 d . . . . .
H16A H 0.0998 0.3024 0.2064 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0778(2) 0.3798(3) 0.24122(10) 0.0621(11) Uani 1 1 d . . . . .
H17A H 0.0370 0.3791 0.2332 0.093 Uiso 1 1 calc R U . . .
H17B H 0.0955 0.4322 0.2343 0.093 Uiso 1 1 calc R U . . .
H17C H 0.0820 0.3786 0.2638 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0803(2) 0.2198(3) 0.24035(9) 0.0582(11) Uani 1 1 d . . . . .
H18A H 0.0996 0.1696 0.2329 0.087 Uiso 1 1 calc R U . . .
H18B H 0.0395 0.2182 0.2323 0.087 Uiso 1 1 calc R U . . .
H18C H 0.0845 0.2191 0.2629 0.087 Uiso 1 1 calc R U . . .
C19 C 0.31314(16) 0.3279(3) 0.20316(11) 0.0536(10) Uani 1 1 d . . . . .
H19A H 0.2986 0.2920 0.1849 0.064 Uiso 1 1 calc R U . . .
C20 C 0.31627(19) 0.4204(3) 0.19183(12) 0.0606(11) Uani 1 1 d . . . . .
H20A H 0.2779 0.4398 0.1833 0.091 Uiso 1 1 calc R U . . .
H20B H 0.3419 0.4232 0.1758 0.091 Uiso 1 1 calc R U . . .
H20C H 0.3311 0.4576 0.2091 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3743(2) 0.2972(3) 0.21421(15) 0.0802(17) Uani 1 1 d . . . . .
H21A H 0.3727 0.2418 0.2247 0.120 Uiso 1 1 calc R U . . .
H21B H 0.3936 0.3396 0.2285 0.120 Uiso 1 1 calc R U . . .
H21C H 0.3956 0.2906 0.1965 0.120 Uiso 1 1 calc R U . . .
C22 C 0.26364(13) 0.06171(19) 0.12146(7) 0.0290(6) Uani 1 1 d . . . . .
C23 C 0.32268(13) 0.0745(2) 0.12018(8) 0.0336(7) Uani 1 1 d . . . . .
C24 C 0.35983(14) 0.0056(2) 0.12548(8) 0.0383(7) Uani 1 1 d . . . . .
H24A H 0.3997 0.0145 0.1252 0.046 Uiso 1 1 calc R U . . .
C25 C 0.34023(15) -0.0761(2) 0.13112(9) 0.0427(8) Uani 1 1 d . . . . .
H25A H 0.3664 -0.1224 0.1353 0.051 Uiso 1 1 calc R U . . .
C26 C 0.28190(15) -0.0891(2) 0.13053(9) 0.0396(8) Uani 1 1 d . . . . .
H26A H 0.2681 -0.1455 0.1335 0.048 Uiso 1 1 calc R U . . .
C27 C 0.24271(13) -0.0216(2) 0.12568(7) 0.0305(6) Uani 1 1 d . . . . .
C28 C 0.34766(15) 0.1620(2) 0.11318(10) 0.0444(8) Uani 1 1 d . . . . .
H28A H 0.3154 0.2041 0.1095 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3891(2) 0.1938(3) 0.13975(13) 0.0708(13) Uani 1 1 d . . . . .
H29A H 0.3696 0.1978 0.1582 0.106 Uiso 1 1 calc R U . . .
H29B H 0.4034 0.2506 0.1348 0.106 Uiso 1 1 calc R U . . .
H29C H 0.4213 0.1536 0.1435 0.106 Uiso 1 1 calc R U . . .
C30 C 0.37770(19) 0.1578(3) 0.08401(11) 0.0575(11) Uani 1 1 d . . . . .
H30A H 0.3906 0.2155 0.0790 0.086 Uiso 1 1 calc R U . . .
H30B H 0.3508 0.1361 0.0668 0.086 Uiso 1 1 calc R U . . .
H30C H 0.4108 0.1192 0.0875 0.086 Uiso 1 1 calc R U . . .
C31 C 0.17881(13) -0.0390(2) 0.12343(8) 0.0347(7) Uani 1 1 d . . . . .
H31A H 0.1593 0.0174 0.1256 0.042 Uiso 1 1 calc R U . . .
C32 C 0.16271(17) -0.0976(3) 0.14872(10) 0.0548(10) Uani 1 1 d . . . . .
H32A H 0.1796 -0.0756 0.1688 0.082 Uiso 1 1 calc R U . . .
H32B H 0.1772 -0.1557 0.1457 0.082 Uiso 1 1 calc R U . . .
H32C H 0.1209 -0.0995 0.1480 0.082 Uiso 1 1 calc R U . . .
C33 C 0.15652(16) -0.0754(3) 0.09179(9) 0.0518(9) Uani 1 1 d . . . . .
H33A H 0.1650 -0.0349 0.0758 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1150 -0.0839 0.0904 0.078 Uiso 1 1 calc R U . . .
H33C H 0.1752 -0.1305 0.0889 0.078 Uiso 1 1 calc R U . . .
C34 C 0.29270(16) 0.0817(3) 0.19819(9) 0.0529(10) Uani 1 1 d . . . . .
H34A H 0.3165 0.1296 0.1920 0.063 Uiso 1 1 calc R U . . .
H34B H 0.2992 0.0305 0.1856 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3073(2) 0.0621(4) 0.23211(11) 0.0750(15) Uani 1 1 d . . . . .
H35A H 0.3250 0.0045 0.2350 0.090 Uiso 1 1 calc R U . . .
H35B H 0.3347 0.1053 0.2420 0.090 Uiso 1 1 calc R U . . .
C36 C 0.2551(2) 0.0651(6) 0.24531(14) 0.106(3) Uani 1 1 d . . . . .
H36A H 0.2564 0.1127 0.2604 0.127 Uiso 1 1 calc R U . . .
H36B H 0.2497 0.0106 0.2563 0.127 Uiso 1 1 calc R U . . .
C37 C 0.20804(19) 0.0778(4) 0.22134(10) 0.0639(13) Uani 1 1 d . . . . .
H37A H 0.1816 0.1223 0.2275 0.077 Uiso 1 1 calc R U . . .
H37B H 0.1863 0.0237 0.2172 0.077 Uiso 1 1 calc R U . . .
C38 C -0.01117(14) 0.46333(19) 0.06589(8) 0.0328(7) Uani 1 1 d . . . . .
H38A H -0.0434 0.4819 0.0510 0.049 Uiso 1 1 calc R U . . .
H38B H 0.0241 0.4646 0.0561 0.049 Uiso 1 1 calc R U . . .
H38C H -0.0073 0.5021 0.0837 0.049 Uiso 1 1 calc R U . . .
C39 C -0.02179(12) 0.37340(18) 0.07639(7) 0.0268(6) Uani 1 1 d . . . . .
C40 C -0.00923(12) 0.34996(18) 0.10790(7) 0.0257(6) Uani 1 1 d . . . . .
C41 C 0.00223(12) 0.40563(19) 0.13252(7) 0.0293(6) Uani 1 1 d . . . . .
H41A H 0.0113 0.4641 0.1291 0.035 Uiso 1 1 calc R U . . .
C42 C 0.00043(13) 0.3754(2) 0.16243(7) 0.0333(7) Uani 1 1 d . . . . .
H42A H 0.0162 0.4085 0.1797 0.040 Uiso 1 1 calc R U . . .
C43 C -0.02492(13) 0.2958(2) 0.16657(7) 0.0317(6) Uani 1 1 d . . . . .
H43A H -0.0341 0.2794 0.1863 0.038 Uiso 1 1 calc R U . . .
C44 C -0.03665(12) 0.24074(19) 0.14151(6) 0.0267(6) Uani 1 1 d . . . . .
C45 C -0.07226(13) 0.16704(19) 0.14017(7) 0.0281(6) Uani 1 1 d . . . . .
C46 C -0.09070(16) 0.1317(2) 0.16950(7) 0.0401(8) Uani 1 1 d . . . . .
H46A H -0.1025 0.0716 0.1663 0.060 Uiso 1 1 calc R U . . .
H46B H -0.1229 0.1655 0.1752 0.060 Uiso 1 1 calc R U . . .
H46C H -0.0586 0.1350 0.1860 0.060 Uiso 1 1 calc R U . . .
C47 C -0.0575(3) 0.3300(3) 0.02441(14) 0.0207(16) Uani 0.61 1 d . . P A 1
C48 C -0.0138(4) 0.3297(3) 0.0036(2) 0.0317(18) Uani 0.61 1 d D . P A 1
C49 C -0.0317(6) 0.3385(4) -0.0276(3) 0.044(2) Uani 0.61 1 d . . P A 1
H49 H -0.0042 0.3386 -0.0418 0.053 Uiso 0.61 1 calc R U P A 1
C50 C -0.0899(6) 0.3472(5) -0.0384(2) 0.050(2) Uani 0.61 1 d . . P A 1
H50 H -0.1017 0.3526 -0.0599 0.060 Uiso 0.61 1 calc R U P A 1
C51 C -0.1298(3) 0.3479(4) -0.01839(18) 0.0480(17) Uani 0.61 1 d . . P A 1
H51 H -0.1690 0.3550 -0.0263 0.058 Uiso 0.61 1 calc R U P A 1
C52 C -0.1151(3) 0.3387(3) 0.01328(15) 0.0384(15) Uani 0.61 1 d D . P A 1
C53 C 0.0492(3) 0.3216(4) 0.0136(2) 0.0259(15) Uani 0.61 1 d D . P A 1
H53 H 0.0548 0.3194 0.0366 0.031 Uiso 0.61 1 calc R U P A 1
C54 C 0.0762(3) 0.2422(4) 0.00209(15) 0.0423(14) Uani 0.61 1 d D . P A 1
H54A H 0.0658 0.1922 0.0139 0.063 Uiso 0.61 1 calc R U P A 1
H54B H 0.1180 0.2488 0.0047 0.063 Uiso 0.61 1 calc R U P A 1
H54C H 0.0624 0.2338 -0.0198 0.063 Uiso 0.61 1 calc R U P A 1
C55 C 0.0818(4) 0.4005(5) 0.00380(19) 0.0337(17) Uani 0.61 1 d D . P A 1
H55A H 0.0838 0.3981 -0.0184 0.051 Uiso 0.61 1 calc R U P A 1
H55B H 0.1206 0.4007 0.0149 0.051 Uiso 0.61 1 calc R U P A 1
H55C H 0.0617 0.4529 0.0087 0.051 Uiso 0.61 1 calc R U P A 1
C56 C -0.1606(2) 0.3402(4) 0.03488(15) 0.0483(15) Uani 0.61 1 d D . P A 1
H56 H -0.1484 0.3002 0.0523 0.058 Uiso 0.61 1 calc R U P A 1
C57 C -0.2196(3) 0.3138(5) 0.02069(18) 0.0608(18) Uani 0.61 1 d D . P A 1
H57A H -0.2459 0.3153 0.0364 0.091 Uiso 0.61 1 calc R U P A 1
H57B H -0.2182 0.2554 0.0124 0.091 Uiso 0.61 1 calc R U P A 1
H57C H -0.2331 0.3536 0.0040 0.091 Uiso 0.61 1 calc R U P A 1
C58 C -0.1646(4) 0.4295(5) 0.0479(2) 0.055(2) Uani 0.61 1 d D U P A 1
H58A H -0.1661 0.4716 0.0312 0.083 Uiso 0.61 1 calc R U P A 1
H58B H -0.1309 0.4406 0.0629 0.083 Uiso 0.61 1 calc R U P A 1
H58C H -0.1994 0.4341 0.0580 0.083 Uiso 0.61 1 calc R U P A 1
C51A C -0.1403(3) 0.3876(5) -0.01179(17) 0.037(2) Uani 0.39 1 d G . P A 2
H51A H -0.1786 0.4072 -0.0167 0.045 Uiso 0.39 1 calc R U P A 2
C52A C -0.1179(3) 0.3753(4) 0.01879(15) 0.033(2) Uani 0.39 1 d DG . P A 2
C47A C -0.0619(4) 0.3465(4) 0.0260(2) 0.054(5) Uani 0.39 1 d G . P A 2
C48A C -0.0283(3) 0.3301(4) 0.0027(3) 0.031(4) Uani 0.39 1 d DG . P A 2
C49A C -0.0507(4) 0.3425(5) -0.0279(3) 0.029(4) Uani 0.39 1 d G . P A 2
H49A H -0.0278 0.3313 -0.0438 0.035 Uiso 0.39 1 calc R U P A 2
C50A C -0.1068(4) 0.3712(6) -0.03513(16) 0.039(4) Uani 0.39 1 d G . P A 2
H50A H -0.1221 0.3797 -0.0560 0.047 Uiso 0.39 1 calc R U P A 2
C53A C 0.0324(4) 0.2998(6) 0.0100(4) 0.041(4) Uani 0.39 1 d D . P A 2
H53A H 0.0415 0.2969 0.0329 0.049 Uiso 0.39 1 calc R U P A 2
C54A C 0.0458(5) 0.2138(6) -0.0029(2) 0.045(2) Uani 0.39 1 d D . P A 2
H54D H 0.0112 0.1902 -0.0147 0.068 Uiso 0.39 1 calc R U P A 2
H54E H 0.0592 0.1746 0.0140 0.068 Uiso 0.39 1 calc R U P A 2
H54F H 0.0758 0.2204 -0.0164 0.068 Uiso 0.39 1 calc R U P A 2
C55A C 0.0708(6) 0.3687(10) -0.0018(4) 0.046(4) Uani 0.39 1 d D . P A 2
H55D H 0.1094 0.3646 0.0095 0.069 Uiso 0.39 1 calc R U P A 2
H55E H 0.0549 0.4258 0.0015 0.069 Uiso 0.39 1 calc R U P A 2
H55F H 0.0727 0.3600 -0.0238 0.069 Uiso 0.39 1 calc R U P A 2
C56A C -0.1545(4) 0.3935(5) 0.0439(2) 0.037(2) Uani 0.39 1 d D . P A 2
H56A H -0.1275 0.4058 0.0628 0.044 Uiso 0.39 1 calc R U P A 2
C57A C -0.1925(4) 0.3224(6) 0.0521(2) 0.049(2) Uani 0.39 1 d D . P A 2
H57D H -0.2285 0.3236 0.0383 0.074 Uiso 0.39 1 calc R U P A 2
H57E H -0.2005 0.3299 0.0734 0.074 Uiso 0.39 1 calc R U P A 2
H57F H -0.1733 0.2671 0.0501 0.074 Uiso 0.39 1 calc R U P A 2
C58A C -0.1899(4) 0.4751(6) 0.0370(3) 0.051(2) Uani 0.39 1 d D U P A 2
H58D H -0.1919 0.4890 0.0151 0.077 Uiso 0.39 1 calc R U P A 2
H58E H -0.1718 0.5228 0.0493 0.077 Uiso 0.39 1 calc R U P A 2
H58F H -0.2287 0.4659 0.0424 0.077 Uiso 0.39 1 calc R U P A 2
C59 C -0.12494(13) 0.05787(18) 0.11033(7) 0.0275(6) Uani 1 1 d . . . . .
C60 C -0.10462(15) -0.0245(2) 0.10376(10) 0.0429(8) Uani 1 1 d D . . . .
C61 C -0.14337(19) -0.0928(2) 0.10030(13) 0.0648(13) Uani 1 1 d . . . . .
H61A H -0.1299 -0.1482 0.0955 0.078 Uiso 1 1 calc R U . . .
C62 C -0.20009(19) -0.0826(3) 0.10363(12) 0.0633(13) Uani 1 1 d . . . . .
H62A H -0.2253 -0.1305 0.1020 0.076 Uiso 1 1 calc R U . . .
C63 C -0.21989(15) -0.0024(2) 0.10940(9) 0.0423(8) Uani 1 1 d . . . . .
H63A H -0.2594 0.0050 0.1112 0.051 Uiso 1 1 calc R U . . .
C64 C -0.18363(13) 0.0691(2) 0.11266(7) 0.0316(6) Uani 1 1 d . . . . .
C65 C -0.0397(2) -0.0394(9) 0.1096(3) 0.0370(19) Uani 0.39 1 d D . P B 1
H65 H -0.0218 0.0121 0.1010 0.044 Uiso 0.39 1 calc R U P B 1
C66 C -0.0126(7) -0.0471(11) 0.1426(3) 0.060(4) Uani 0.39 1 d D U P B 1
H66A H -0.0178 0.0069 0.1534 0.090 Uiso 0.39 1 calc R U P B 1
H66B H 0.0284 -0.0590 0.1431 0.090 Uiso 0.39 1 calc R U P B 1
H66C H -0.0308 -0.0941 0.1527 0.090 Uiso 0.39 1 calc R U P B 1
C67 C -0.0230(7) -0.1153(9) 0.0910(3) 0.067(5) Uani 0.39 1 d D . P B 1
H67A H 0.0176 -0.1106 0.0881 0.101 Uiso 0.39 1 calc R U P B 1
H67B H -0.0465 -0.1158 0.0709 0.101 Uiso 0.39 1 calc R U P B 1
H67C H -0.0292 -0.1687 0.1020 0.101 Uiso 0.39 1 calc R U P B 1
C65A C -0.04275(19) -0.0396(5) 0.09738(14) 0.0370(19) Uani 0.61 1 d D . P B 2
H65A H -0.0275 0.0158 0.0902 0.044 Uiso 0.61 1 calc R U P B 2
C66A C -0.0117(5) -0.0595(7) 0.1286(2) 0.058(2) Uani 0.61 1 d D . P B 2
H66D H -0.0169 -0.0119 0.1427 0.086 Uiso 0.61 1 calc R U P B 2
H66E H 0.0292 -0.0670 0.1271 0.086 Uiso 0.61 1 calc R U P B 2
H66F H -0.0272 -0.1124 0.1365 0.086 Uiso 0.61 1 calc R U P B 2
C67A C -0.0326(5) -0.1086(6) 0.0745(2) 0.055(2) Uani 0.61 1 d D . P B 2
H67D H 0.0069 -0.1047 0.0696 0.082 Uiso 0.61 1 calc R U P B 2
H67E H -0.0593 -0.1008 0.0556 0.082 Uiso 0.61 1 calc R U P B 2
H67F H -0.0387 -0.1653 0.0833 0.082 Uiso 0.61 1 calc R U P B 2
C68 C -0.21057(15) 0.1554(2) 0.11757(8) 0.0392(7) Uani 1 1 d . . . . .
H68A H -0.1794 0.1994 0.1211 0.047 Uiso 1 1 calc R U . . .
C69 C -0.24430(16) 0.1558(2) 0.14550(9) 0.0447(8) Uani 1 1 d . . . . .
H69A H -0.2201 0.1328 0.1635 0.067 Uiso 1 1 calc R U . . .
H69B H -0.2786 0.1200 0.1411 0.067 Uiso 1 1 calc R U . . .
H69C H -0.2556 0.2148 0.1498 0.067 Uiso 1 1 calc R U . . .
C70 C -0.2505(3) 0.1807(4) 0.08904(12) 0.088(2) Uani 1 1 d . . . . .
H70A H -0.2289 0.1828 0.0713 0.133 Uiso 1 1 calc R U . . .
H70B H -0.2669 0.2375 0.0922 0.133 Uiso 1 1 calc R U . . .
H70C H -0.2814 0.1383 0.0853 0.133 Uiso 1 1 calc R U . . .
O2 O -0.0848(8) 0.1212(13) 0.0394(4) 0.036(7) Uani 0.39 1 d D . P C 1
C71 C -0.1338(4) 0.1449(7) 0.0185(2) 0.046(2) Uani 0.39 1 d D . P C 1
H71A H -0.1345 0.2078 0.0151 0.055 Uiso 0.39 1 calc R U P C 1
H71B H -0.1694 0.1280 0.0268 0.055 Uiso 0.39 1 calc R U P C 1
C72 C -0.1289(6) 0.0984(11) -0.0111(2) 0.076(3) Uani 0.39 1 d D U P C 1
H72A H -0.1659 0.0717 -0.0192 0.091 Uiso 0.39 1 calc R U P C 1
H72B H -0.1173 0.1385 -0.0268 0.091 Uiso 0.39 1 calc R U P C 1
C73 C -0.0845(7) 0.0317(7) -0.0036(2) 0.043(4) Uani 0.39 1 d D . P C 1
H73C H -0.0504 0.0438 -0.0140 0.051 Uiso 0.39 1 calc R U P C 1
H73D H -0.0996 -0.0258 -0.0100 0.051 Uiso 0.39 1 calc R U P C 1
C74 C -0.0699(5) 0.0357(6) 0.0307(2) 0.054(3) Uani 0.39 1 d D . P C 1
H74A H -0.0920 -0.0077 0.0409 0.065 Uiso 0.39 1 calc R U P C 1
H74D H -0.0285 0.0249 0.0366 0.065 Uiso 0.39 1 calc R U P C 1
O2A O -0.0799(5) 0.1176(8) 0.0390(2) 0.029(4) Uani 0.61 1 d D . P C 2
C71A C -0.1400(2) 0.0939(5) 0.03180(13) 0.0432(13) Uani 0.61 1 d D . P C 2
H71C H -0.1652 0.1425 0.0359 0.052 Uiso 0.61 1 calc R U P C 2
H71D H -0.1493 0.0440 0.0443 0.052 Uiso 0.61 1 calc R U P C 2
C72A C -0.1474(3) 0.0715(8) -0.00190(17) 0.077(3) Uani 0.61 1 d D U P C 2
H72C H -0.1751 0.0239 -0.0062 0.093 Uiso 0.61 1 calc R U P C 2
H72D H -0.1612 0.1219 -0.0145 0.093 Uiso 0.61 1 calc R U P C 2
C73A C -0.0901(5) 0.0455(12) -0.0084(3) 0.110(7) Uani 0.61 1 d D . P C 2
H73A H -0.0846 0.0595 -0.0299 0.132 Uiso 0.61 1 calc R U P C 2
H73B H -0.0845 -0.0171 -0.0052 0.132 Uiso 0.61 1 calc R U P C 2
C74A C -0.0497(3) 0.0946(5) 0.01341(14) 0.0538(17) Uani 0.61 1 d D . P C 2
H74B H -0.0157 0.0591 0.0206 0.065 Uiso 0.61 1 calc R U P C 2
H74C H -0.0368 0.1469 0.0034 0.065 Uiso 0.61 1 calc R U P C 2
C75 C 0.0733(3) 0.6703(4) 0.12509(14) 0.0806(15) Uani 1 1 d . . . . .
H75A H 0.0986 0.7132 0.1175 0.121 Uiso 1 1 calc R U . . .
H75B H 0.0356 0.6726 0.1127 0.121 Uiso 1 1 calc R U . . .
H75C H 0.0898 0.6129 0.1235 0.121 Uiso 1 1 calc R U . . .
C76 C 0.0669(3) 0.6886(4) 0.15744(15) 0.0920(18) Uani 1 1 d . . . . .
H76A H 0.1050 0.6874 0.1698 0.110 Uiso 1 1 calc R U . . .
H76B H 0.0507 0.7470 0.1590 0.110 Uiso 1 1 calc R U . . .
O77 O 0.03117(17) 0.6290(2) 0.16924(8) 0.0723(9) Uani 1 1 d . . . . .
C77 C 0.0151(4) 0.6516(6) 0.19908(16) 0.112(2) Uani 1 1 d . . . . .
H77A H -0.0026 0.7095 0.1982 0.134 Uiso 1 1 calc R U . . .
H77B H 0.0494 0.6526 0.2146 0.134 Uiso 1 1 calc R U . . .
C78 C -0.0283(3) 0.5835(4) 0.20797(16) 0.097(2) Uani 1 1 d . . . . .
H78A H -0.0461 0.6041 0.2257 0.145 Uiso 1 1 calc R U . . .
H78B H -0.0082 0.5293 0.2133 0.145 Uiso 1 1 calc R U . . .
H78C H -0.0580 0.5741 0.1905 0.145 Uiso 1 1 calc R U . . .
C79 C 0.2554(5) 0.4374(6) 0.0277(3) 0.173(5) Uani 1 1 d D . . . .
H79A H 0.2835 0.4687 0.0419 0.259 Uiso 1 1 calc R U . . .
H79B H 0.2193 0.4327 0.0365 0.259 Uiso 1 1 calc R U . . .
H79C H 0.2489 0.4683 0.0080 0.259 Uiso 1 1 calc R U . . .
C80 C 0.2784(3) 0.3469(4) 0.02221(15) 0.097(2) Uani 1 1 d D . . . .
H80A H 0.3125 0.3525 0.0111 0.116 Uiso 1 1 calc R U . . .
H80B H 0.2911 0.3203 0.0424 0.116 Uiso 1 1 calc R U . . .
C81 C 0.2379(2) 0.2899(3) 0.00495(12) 0.0723(16) Uani 1 1 d D . . . .
H81A H 0.2199 0.3209 -0.0135 0.087 Uiso 1 1 calc R U . . .
H81B H 0.2074 0.2759 0.0178 0.087 Uiso 1 1 calc R U . . .
C91 C 0.5536(4) 0.4166(10) 0.2091(2) 0.185(6) Uani 1 1 d . . . . .
H91A H 0.5437 0.4354 0.1877 0.277 Uiso 1 1 calc R U . . .
H91B H 0.5395 0.3580 0.2114 0.277 Uiso 1 1 calc R U . . .
H91C H 0.5953 0.4177 0.2143 0.277 Uiso 1 1 calc R U . . .
C92 C 0.5273(5) 0.4742(5) 0.2295(2) 0.143(4) Uani 1 1 d . . . . .
H92A H 0.5570 0.5109 0.2410 0.172 Uiso 1 1 calc R U . . .
H92B H 0.4992 0.5120 0.2173 0.172 Uiso 1 1 calc R U . . .
O92 O 0.5000 0.4257(3) 0.2500 0.0820(15) Uani 1 2 d S T 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
Cl1 Mg3 2.3989(11) . ?
Cl1 Mg2 2.4994(12) . ?
Cl2 Mg3 2.3883(11) . ?
Cl2 Mg1 2.4782(12) . ?
Mg1 O1 2.059(2) . ?
Mg1 N2 2.071(3) . ?
Mg1 N3 2.124(3) . ?
Mg1 N1 2.129(3) . ?
Mg1 Mg3 3.1246(13) . ?
Mg2 N5 2.068(2) . ?
Mg2 O2 2.070(6) . ?
Mg2 O2A 2.074(4) . ?
Mg2 N4 2.142(3) . ?
Mg2 N6 2.146(3) . ?
Mg2 Mg3 3.1371(13) . ?
Mg3 N2 2.065(3) . ?
Mg3 N5 2.068(3) . ?
Mg3 C7 2.824(3) . ?
Mg3 C44 2.849(3) . ?
O1 C34 1.441(4) . ?
O1 C37 1.454(5) . ?
N1 C2 1.337(4) . ?
N1 C10 1.425(4) . ?
N2 C7 1.434(4) . ?
N2 C3 1.442(4) . ?
N3 C8 1.342(4) . ?
N3 C22 1.429(4) . ?
N4 C39 1.332(4) . ?
N4 C47 1.440(6) . ?
N4 C47A 1.466(8) . ?
N5 C44 1.430(4) . ?
N5 C40 1.437(4) . ?
N6 C45 1.351(4) . ?
N6 C59 1.431(4) . ?
C1 C2 1.512(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.413(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.417(4) . ?
C8 C9 1.495(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.407(6) . ?
C10 C15 1.419(5) . ?
C11 C12 1.402(5) . ?
C11 C16 1.532(6) . ?
C12 C13 1.385(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.370(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14A 0.9500 . ?
C15 C19 1.511(7) . ?
C16 C18 1.522(6) . ?
C16 C17 1.522(7) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.527(6) . ?
C19 C21 1.536(6) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.406(4) . ?
C22 C23 1.411(4) . ?
C23 C24 1.385(4) . ?
C23 C28 1.528(4) . ?
C24 C25 1.383(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(4) . ?
C26 H26A 0.9500 . ?
C27 C31 1.518(4) . ?
C28 C29 1.505(6) . ?
C28 C30 1.535(6) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.518(5) . ?
C31 C33 1.527(5) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.513(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.421(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.441(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.503(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.422(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.397(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.395(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.392(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.417(4) . ?
C45 C46 1.509(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.389(9) . ?
C47 C48 1.456(10) . ?
C48 C49 1.387(12) . ?
C48 C53 1.496(8) . ?
C49 C50 1.399(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.362(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(10) . ?
C51 H51 0.9500 . ?
C52 C56 1.512(7) . ?
C53 C54 1.504(7) . ?
C53 C55 1.534(7) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.504(7) . ?
C56 C58 1.508(8) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C50A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C47A 1.3900 . ?
C52A C56A 1.504(8) . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A C53A 1.500(8) . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C53A C54A 1.502(9) . ?
C53A C55A 1.530(9) . ?
C53A H53A 1.0000 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A C57A 1.493(8) . ?
C56A C58A 1.526(8) . ?
C56A H56A 1.0000 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 C64 1.407(4) . ?
C59 C60 1.409(4) . ?
C60 C61 1.396(5) . ?
C60 C65A 1.533(5) . ?
C60 C65 1.534(5) . ?
C61 C62 1.369(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.366(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.398(4) . ?
C63 H63A 0.9500 . ?
C64 C68 1.512(5) . ?
C65 C66 1.509(8) . ?
C65 C67 1.512(8) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65A C66A 1.501(8) . ?
C65A C67A 1.509(7) . ?
C65A H65A 1.0000 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68 C70 1.518(6) . ?
C68 C69 1.538(5) . ?
C68 H68A 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O2 C71 1.429(14) . ?
O2 C74 1.439(15) . ?
C71 C72 1.503(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.479(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.499(9) . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74D 0.9900 . ?
O2A C74A 1.444(12) . ?
O2A C71A 1.458(12) . ?
C71A C72A 1.505(7) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.468(9) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.474(8) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A H74B 0.9900 . ?
C74A H74C 0.9900 . ?
C75 C76 1.470(8) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 O77 1.393(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O77 C77 1.448(7) . ?
C77 C78 1.554(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.536(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.444(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C81 1.454(9) 7 ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C92 1.458(15) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O92 1.388(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O92 C92 1.388(8) 2_655 ?

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
Mg3 Cl1 Mg2 79.62(4) . . ?
Mg3 Cl2 Mg1 79.87(4) . . ?
O1 Mg1 N2 176.04(11) . . ?
O1 Mg1 N3 99.36(10) . . ?
N2 Mg1 N3 79.24(10) . . ?
O1 Mg1 N1 99.34(11) . . ?
N2 Mg1 N1 79.41(10) . . ?
N3 Mg1 N1 136.25(11) . . ?
O1 Mg1 Cl2 94.82(8) . . ?
N2 Mg1 Cl2 89.14(8) . . ?
N3 Mg1 Cl2 111.43(8) . . ?
N1 Mg1 Cl2 105.94(8) . . ?
O1 Mg1 Mg3 143.06(8) . . ?
N2 Mg1 Mg3 40.87(7) . . ?
N3 Mg1 Mg3 90.61(7) . . ?
N1 Mg1 Mg3 97.48(8) . . ?
Cl2 Mg1 Mg3 48.80(3) . . ?
N5 Mg2 O2 174.4(5) . . ?
N5 Mg2 O2A 177.9(3) . . ?
N5 Mg2 N4 79.00(10) . . ?
O2 Mg2 N4 98.8(7) . . ?
O2A Mg2 N4 99.7(4) . . ?
N5 Mg2 N6 79.51(10) . . ?
O2 Mg2 N6 98.9(8) . . ?
O2A Mg2 N6 100.5(5) . . ?
N4 Mg2 N6 136.26(10) . . ?
N5 Mg2 Cl1 89.24(7) . . ?
O2 Mg2 Cl1 96.4(5) . . ?
O2A Mg2 Cl1 92.8(3) . . ?
N4 Mg2 Cl1 106.29(8) . . ?
N6 Mg2 Cl1 111.04(8) . . ?
N5 Mg2 Mg3 40.67(7) . . ?
O2 Mg2 Mg3 145.0(5) . . ?
O2A Mg2 Mg3 141.4(3) . . ?
N4 Mg2 Mg3 95.48(7) . . ?
N6 Mg2 Mg3 92.38(7) . . ?
Cl1 Mg2 Mg3 48.78(3) . . ?
N2 Mg3 N5 133.01(10) . . ?
N2 Mg3 Cl2 91.78(8) . . ?
N5 Mg3 Cl2 116.65(8) . . ?
N2 Mg3 Cl1 113.18(8) . . ?
N5 Mg3 Cl1 92.04(7) . . ?
Cl2 Mg3 Cl1 110.40(4) . . ?
N2 Mg3 C7 29.18(9) . . ?
N5 Mg3 C7 133.44(10) . . ?
Cl2 Mg3 C7 107.88(7) . . ?
Cl1 Mg3 C7 84.55(7) . . ?
N2 Mg3 C44 137.13(10) . . ?
N5 Mg3 C44 28.59(9) . . ?
Cl2 Mg3 C44 88.33(7) . . ?
Cl1 Mg3 C44 106.80(7) . . ?
C7 Mg3 C44 155.95(9) . . ?
N2 Mg3 Mg1 41.00(7) . . ?
N5 Mg3 Mg1 151.04(8) . . ?
Cl2 Mg3 Mg1 51.33(3) . . ?
Cl1 Mg3 Mg1 116.59(4) . . ?
C7 Mg3 Mg1 58.89(6) . . ?
C44 Mg3 Mg1 128.05(7) . . ?
N2 Mg3 Mg2 145.70(8) . . ?
N5 Mg3 Mg2 40.66(7) . . ?
Cl2 Mg3 Mg2 121.72(4) . . ?
Cl1 Mg3 Mg2 51.60(3) . . ?
C7 Mg3 Mg2 121.40(7) . . ?
C44 Mg3 Mg2 58.40(6) . . ?
Mg1 Mg3 Mg2 165.92(4) . . ?
C34 O1 C37 108.1(3) . . ?
C34 O1 Mg1 128.3(2) . . ?
C37 O1 Mg1 122.9(2) . . ?
C2 N1 C10 121.2(3) . . ?
C2 N1 Mg1 113.6(2) . . ?
C10 N1 Mg1 125.0(2) . . ?
C7 N2 C3 112.8(2) . . ?
C7 N2 Mg3 106.20(17) . . ?
C3 N2 Mg3 114.03(18) . . ?
C7 N2 Mg1 112.52(18) . . ?
C3 N2 Mg1 112.17(18) . . ?
Mg3 N2 Mg1 98.13(11) . . ?
C8 N3 C22 120.4(3) . . ?
C8 N3 Mg1 113.6(2) . . ?
C22 N3 Mg1 126.00(19) . . ?
C39 N4 C47 121.7(3) . . ?
C39 N4 C47A 112.3(3) . . ?
C39 N4 Mg2 113.84(19) . . ?
C47 N4 Mg2 124.5(2) . . ?
C47A N4 Mg2 133.6(3) . . ?
C44 N5 C40 112.8(2) . . ?
C44 N5 Mg2 112.57(18) . . ?
C40 N5 Mg2 112.78(18) . . ?
C44 N5 Mg3 107.63(17) . . ?
C40 N5 Mg3 111.48(17) . . ?
Mg2 N5 Mg3 98.67(10) . . ?
C45 N6 C59 118.6(2) . . ?
C45 N6 Mg2 112.61(19) . . ?
C59 N6 Mg2 128.83(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 117.8(3) . . ?
N1 C2 C1 122.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C4 C3 C2 126.6(3) . . ?
C4 C3 N2 117.2(3) . . ?
C2 C3 N2 116.1(3) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 126.7(3) . . ?
C6 C7 N2 117.8(3) . . ?
C8 C7 N2 115.6(3) . . ?
C6 C7 Mg3 107.03(19) . . ?
C8 C7 Mg3 109.95(19) . . ?
N3 C8 C7 117.7(3) . . ?
N3 C8 C9 122.3(3) . . ?
C7 C8 C9 119.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.9(3) . . ?
C11 C10 N1 120.5(3) . . ?
C15 C10 N1 118.4(3) . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 C16 118.7(4) . . ?
C10 C11 C16 122.8(3) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C14 C15 C10 117.7(4) . . ?
C14 C15 C19 121.1(4) . . ?
C10 C15 C19 121.2(3) . . ?
C18 C16 C17 109.7(4) . . ?
C18 C16 C11 112.9(4) . . ?
C17 C16 C11 110.9(3) . . ?
C18 C16 H16A 107.7 . . ?
C17 C16 H16A 107.7 . . ?
C11 C16 H16A 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 112.1(3) . . ?
C15 C19 C21 115.1(4) . . ?
C20 C19 C21 108.3(4) . . ?
C15 C19 H19A 107.0 . . ?
C20 C19 H19A 107.0 . . ?
C21 C19 H19A 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.8(3) . . ?
C27 C22 N3 118.8(3) . . ?
C23 C22 N3 121.1(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 C28 118.2(3) . . ?
C22 C23 C28 122.6(3) . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C26 C27 C22 118.5(3) . . ?
C26 C27 C31 120.3(3) . . ?
C22 C27 C31 121.1(3) . . ?
C29 C28 C23 111.5(3) . . ?
C29 C28 C30 109.6(4) . . ?
C23 C28 C30 110.9(3) . . ?
C29 C28 H28A 108.2 . . ?
C23 C28 H28A 108.2 . . ?
C30 C28 H28A 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 113.2(3) . . ?
C32 C31 C33 110.5(3) . . ?
C27 C31 C33 110.5(3) . . ?
C32 C31 H31A 107.4 . . ?
C27 C31 H31A 107.4 . . ?
C33 C31 H31A 107.4 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 105.8(3) . . ?
O1 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C36 C35 C34 106.8(4) . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 C37 109.5(5) . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 O1 106.6(4) . . ?
C36 C37 H37A 110.4 . . ?
O1 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
O1 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 117.4(3) . . ?
N4 C39 C38 121.7(3) . . ?
C40 C39 C38 120.9(3) . . ?
C41 C40 C39 126.3(3) . . ?
C41 C40 N5 117.5(3) . . ?
C39 C40 N5 116.1(2) . . ?
C40 C41 C42 119.6(3) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42A 120.5 . . ?
C41 C42 H42A 120.5 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C43 C44 C45 126.1(3) . . ?
C43 C44 N5 117.4(3) . . ?
C45 C44 N5 116.5(2) . . ?
C43 C44 Mg3 105.26(19) . . ?
C45 C44 Mg3 112.9(2) . . ?
N6 C45 C44 117.8(3) . . ?
N6 C45 C46 122.7(3) . . ?
C44 C45 C46 119.4(3) . . ?
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 . . ?
C52 C47 N4 119.1(6) . . ?
C52 C47 C48 121.0(5) . . ?
N4 C47 C48 119.5(6) . . ?
C49 C48 C47 117.7(9) . . ?
C49 C48 C53 117.7(9) . . ?
C47 C48 C53 124.6(7) . . ?
C48 C49 C50 120.5(9) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 120.5(8) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 122.3(7) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 118.0(6) . . ?
C47 C52 C56 121.1(6) . . ?
C51 C52 C56 120.8(6) . . ?
C48 C53 C54 114.5(5) . . ?
C48 C53 C55 111.2(5) . . ?
C54 C53 C55 108.5(6) . . ?
C48 C53 H53 107.4 . . ?
C54 C53 H53 107.4 . . ?
C55 C53 H53 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C58 108.0(6) . . ?
C57 C56 C52 115.1(6) . . ?
C58 C56 C52 109.4(5) . . ?
C57 C56 H56 108.0 . . ?
C58 C56 H56 108.0 . . ?
C52 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A C56A 119.6(7) . . ?
C47A C52A C56A 120.4(7) . . ?
C48A C47A C52A 120.0 . . ?
C48A C47A N4 117.0(7) . . ?
C52A C47A N4 121.2(7) . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A C53A 119.1(10) . . ?
C47A C48A C53A 120.9(10) . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C48A C53A C54A 116.0(8) . . ?
C48A C53A C55A 107.1(9) . . ?
C54A C53A C55A 109.7(11) . . ?
C48A C53A H53A 107.9 . . ?
C54A C53A H53A 107.9 . . ?
C55A C53A H53A 107.9 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C57A C56A C52A 116.8(6) . . ?
C57A C56A C58A 109.6(8) . . ?
C52A C56A C58A 111.2(7) . . ?
C57A C56A H56A 106.2 . . ?
C52A C56A H56A 106.2 . . ?
C58A C56A H56A 106.2 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C56A C58A H58D 109.5 . . ?
C56A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C56A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C64 C59 C60 119.2(3) . . ?
C64 C59 N6 121.8(3) . . ?
C60 C59 N6 118.9(3) . . ?
C61 C60 C59 118.7(3) . . ?
C61 C60 C65A 119.0(4) . . ?
C59 C60 C65A 122.0(4) . . ?
C61 C60 C65 121.7(6) . . ?
C59 C60 C65 117.4(6) . . ?
C62 C61 C60 122.1(4) . . ?
C62 C61 H61A 118.9 . . ?
C60 C61 H61A 118.9 . . ?
C63 C62 C61 119.0(3) . . ?
C63 C62 H62A 120.5 . . ?
C61 C62 H62A 120.5 . . ?
C62 C63 C64 121.9(3) . . ?
C62 C63 H63A 119.1 . . ?
C64 C63 H63A 119.1 . . ?
C63 C64 C59 119.0(3) . . ?
C63 C64 C68 117.4(3) . . ?
C59 C64 C68 123.5(3) . . ?
C66 C65 C67 110.2(8) . . ?
C66 C65 C60 117.7(9) . . ?
C67 C65 C60 110.4(10) . . ?
C66 C65 H65 105.9 . . ?
C67 C65 H65 105.9 . . ?
C60 C65 H65 105.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66A C65A C67A 111.1(6) . . ?
C66A C65A C60 103.4(6) . . ?
C67A C65A C60 117.6(6) . . ?
C66A C65A H65A 108.1 . . ?
C67A C65A H65A 108.1 . . ?
C60 C65A H65A 108.1 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65A C67A H67D 109.5 . . ?
C65A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C65A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C64 C68 C70 109.9(3) . . ?
C64 C68 C69 112.5(3) . . ?
C70 C68 C69 109.0(3) . . ?
C64 C68 H68A 108.4 . . ?
C70 C68 H68A 108.4 . . ?
C69 C68 H68A 108.4 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 O2 C74 105.8(6) . . ?
C71 O2 Mg2 129.8(10) . . ?
C74 O2 Mg2 124.2(9) . . ?
O2 C71 C72 106.7(8) . . ?
O2 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O2 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C73 C72 C71 105.7(7) . . ?
C73 C72 H72A 110.6 . . ?
C71 C72 H72A 110.6 . . ?
C73 C72 H72B 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 C74 105.3(7) . . ?
C72 C73 H73C 110.7 . . ?
C74 C73 H73C 110.7 . . ?
C72 C73 H73D 110.7 . . ?
C74 C73 H73D 110.7 . . ?
H73C C73 H73D 108.8 . . ?
O2 C74 C73 105.6(9) . . ?
O2 C74 H74A 110.6 . . ?
C73 C74 H74A 110.6 . . ?
O2 C74 H74D 110.6 . . ?
C73 C74 H74D 110.6 . . ?
H74A C74 H74D 108.7 . . ?
C74A O2A C71A 109.1(4) . . ?
C74A O2A Mg2 124.0(8) . . ?
C71A O2A Mg2 126.5(7) . . ?
O2A C71A C72A 105.1(6) . . ?
O2A C71A H71C 110.7 . . ?
C72A C71A H71C 110.7 . . ?
O2A C71A H71D 110.7 . . ?
C72A C71A H71D 110.7 . . ?
H71C C71A H71D 108.8 . . ?
C73A C72A C71A 104.9(6) . . ?
C73A C72A H72C 110.8 . . ?
C71A C72A H72C 110.8 . . ?
C73A C72A H72D 110.8 . . ?
C71A C72A H72D 110.8 . . ?
H72C C72A H72D 108.9 . . ?
C72A C73A C74A 105.4(6) . . ?
C72A C73A H73A 110.7 . . ?
C74A C73A H73A 110.7 . . ?
C72A C73A H73B 110.7 . . ?
C74A C73A H73B 110.7 . . ?
H73A C73A H73B 108.8 . . ?
O2A C74A C73A 107.0(7) . . ?
O2A C74A H74B 110.3 . . ?
C73A C74A H74B 110.3 . . ?
O2A C74A H74C 110.3 . . ?
C73A C74A H74C 110.3 . . ?
H74B C74A H74C 108.6 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O77 C76 C75 111.5(5) . . ?
O77 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
O77 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C76 O77 C77 114.2(5) . . ?
O77 C77 C78 108.2(6) . . ?
O77 C77 H77A 110.1 . . ?
C78 C77 H77A 110.1 . . ?
O77 C77 H77B 110.1 . . ?
C78 C77 H77B 110.1 . . ?
H77A C77 H77B 108.4 . . ?
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 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C79 115.0(7) . . ?
C81 C80 H80A 108.5 . . ?
C79 C80 H80A 108.5 . . ?
C81 C80 H80B 108.5 . . ?
C79 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C80 C81 C81 115.1(6) . 7 ?
C80 C81 H81A 108.5 . . ?
C81 C81 H81A 108.5 7 . ?
C80 C81 H81B 108.5 . . ?
C81 C81 H81B 108.5 7 . ?
H81A C81 H81B 107.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O92 C92 C91 109.1(7) . . ?
O92 C92 H92A 109.9 . . ?
C91 C92 H92A 109.9 . . ?
O92 C92 H92B 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C92 O92 C92 114.1(10) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C2 C3 178.9(3) . . . . ?
Mg1 N1 C2 C3 -5.9(4) . . . . ?
C10 N1 C2 C1 -2.0(5) . . . . ?
Mg1 N1 C2 C1 173.2(2) . . . . ?
N1 C2 C3 C4 -166.4(3) . . . . ?
C1 C2 C3 C4 14.5(5) . . . . ?
N1 C2 C3 N2 11.0(4) . . . . ?
C1 C2 C3 N2 -168.1(3) . . . . ?
C7 N2 C3 C4 39.0(3) . . . . ?
Mg3 N2 C3 C4 -82.2(3) . . . . ?
Mg1 N2 C3 C4 167.3(2) . . . . ?
C7 N2 C3 C2 -138.6(3) . . . . ?
Mg3 N2 C3 C2 100.1(3) . . . . ?
Mg1 N2 C3 C2 -10.3(3) . . . . ?
C2 C3 C4 C5 162.7(3) . . . . ?
N2 C3 C4 C5 -14.7(4) . . . . ?
C3 C4 C5 C6 -11.1(4) . . . . ?
C4 C5 C6 C7 11.1(5) . . . . ?
C5 C6 C7 C8 -165.7(3) . . . . ?
C5 C6 C7 N2 14.9(4) . . . . ?
C5 C6 C7 Mg3 62.0(3) . . . . ?
C3 N2 C7 C6 -39.2(4) . . . . ?
Mg3 N2 C7 C6 86.4(3) . . . . ?
Mg1 N2 C7 C6 -167.3(2) . . . . ?
C3 N2 C7 C8 141.3(3) . . . . ?
Mg3 N2 C7 C8 -93.1(3) . . . . ?
Mg1 N2 C7 C8 13.2(3) . . . . ?
C3 N2 C7 Mg3 -125.6(3) . . . . ?
Mg1 N2 C7 Mg3 106.25(18) . . . . ?
C22 N3 C8 C7 -174.0(3) . . . . ?
Mg1 N3 C8 C7 5.7(3) . . . . ?
C22 N3 C8 C9 10.3(4) . . . . ?
Mg1 N3 C8 C9 -170.0(2) . . . . ?
C6 C7 C8 N3 167.9(3) . . . . ?
N2 C7 C8 N3 -12.7(4) . . . . ?
Mg3 C7 C8 N3 -61.0(3) . . . . ?
C6 C7 C8 C9 -16.4(5) . . . . ?
N2 C7 C8 C9 163.1(3) . . . . ?
Mg3 C7 C8 C9 114.8(3) . . . . ?
C2 N1 C10 C11 82.9(4) . . . . ?
Mg1 N1 C10 C11 -91.7(4) . . . . ?
C2 N1 C10 C15 -102.5(4) . . . . ?
Mg1 N1 C10 C15 82.8(4) . . . . ?
C15 C10 C11 C12 -1.9(6) . . . . ?
N1 C10 C11 C12 172.5(4) . . . . ?
C15 C10 C11 C16 177.1(4) . . . . ?
N1 C10 C11 C16 -8.5(6) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C16 C11 C12 C13 -179.3(4) . . . . ?
C11 C12 C13 C14 2.5(8) . . . . ?
C12 C13 C14 C15 -2.7(8) . . . . ?
C13 C14 C15 C10 0.5(6) . . . . ?
C13 C14 C15 C19 179.2(4) . . . . ?
C11 C10 C15 C14 1.8(5) . . . . ?
N1 C10 C15 C14 -172.7(3) . . . . ?
C11 C10 C15 C19 -176.9(4) . . . . ?
N1 C10 C15 C19 8.6(5) . . . . ?
C12 C11 C16 C18 -61.6(5) . . . . ?
C10 C11 C16 C18 119.4(4) . . . . ?
C12 C11 C16 C17 62.1(5) . . . . ?
C10 C11 C16 C17 -116.9(4) . . . . ?
C14 C15 C19 C20 -97.8(5) . . . . ?
C10 C15 C19 C20 80.8(4) . . . . ?
C14 C15 C19 C21 26.6(5) . . . . ?
C10 C15 C19 C21 -154.8(4) . . . . ?
C8 N3 C22 C27 -109.9(3) . . . . ?
Mg1 N3 C22 C27 70.5(3) . . . . ?
C8 N3 C22 C23 76.2(4) . . . . ?
Mg1 N3 C22 C23 -103.5(3) . . . . ?
C27 C22 C23 C24 -4.9(5) . . . . ?
N3 C22 C23 C24 168.9(3) . . . . ?
C27 C22 C23 C28 175.1(3) . . . . ?
N3 C22 C23 C28 -11.0(5) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C28 C23 C24 C25 -178.2(3) . . . . ?
C23 C24 C25 C26 1.9(6) . . . . ?
C24 C25 C26 C27 -2.7(6) . . . . ?
C25 C26 C27 C22 -0.3(5) . . . . ?
C25 C26 C27 C31 176.6(3) . . . . ?
C23 C22 C27 C26 4.1(5) . . . . ?
N3 C22 C27 C26 -169.9(3) . . . . ?
C23 C22 C27 C31 -172.8(3) . . . . ?
N3 C22 C27 C31 13.2(4) . . . . ?
C24 C23 C28 C29 -62.2(4) . . . . ?
C22 C23 C28 C29 117.7(4) . . . . ?
C24 C23 C28 C30 60.3(5) . . . . ?
C22 C23 C28 C30 -119.8(4) . . . . ?
C26 C27 C31 C32 46.9(5) . . . . ?
C22 C27 C31 C32 -136.3(3) . . . . ?
C26 C27 C31 C33 -77.7(4) . . . . ?
C22 C27 C31 C33 99.1(4) . . . . ?
C37 O1 C34 C35 -15.7(5) . . . . ?
Mg1 O1 C34 C35 154.5(3) . . . . ?
O1 C34 C35 C36 6.7(7) . . . . ?
C34 C35 C36 C37 4.9(8) . . . . ?
C35 C36 C37 O1 -14.6(8) . . . . ?
C34 O1 C37 C36 18.9(6) . . . . ?
Mg1 O1 C37 C36 -152.0(5) . . . . ?
C47 N4 C39 C40 177.7(4) . . . . ?
C47A N4 C39 C40 170.4(5) . . . . ?
Mg2 N4 C39 C40 -4.5(3) . . . . ?
C47 N4 C39 C38 -4.3(5) . . . . ?
C47A N4 C39 C38 -11.6(6) . . . . ?
Mg2 N4 C39 C38 173.5(2) . . . . ?
N4 C39 C40 C41 -168.4(3) . . . . ?
C38 C39 C40 C41 13.6(4) . . . . ?
N4 C39 C40 N5 9.8(4) . . . . ?
C38 C39 C40 N5 -168.3(3) . . . . ?
C44 N5 C40 C41 39.4(3) . . . . ?
Mg2 N5 C40 C41 168.3(2) . . . . ?
Mg3 N5 C40 C41 -81.8(3) . . . . ?
C44 N5 C40 C39 -138.9(3) . . . . ?
Mg2 N5 C40 C39 -10.0(3) . . . . ?
Mg3 N5 C40 C39 99.9(2) . . . . ?
C39 C40 C41 C42 164.9(3) . . . . ?
N5 C40 C41 C42 -13.2(4) . . . . ?
C40 C41 C42 C43 -14.0(4) . . . . ?
C41 C42 C43 C44 13.5(5) . . . . ?
C42 C43 C44 C45 -166.1(3) . . . . ?
C42 C43 C44 N5 14.2(4) . . . . ?
C42 C43 C44 Mg3 59.7(3) . . . . ?
C40 N5 C44 C43 -39.9(4) . . . . ?
Mg2 N5 C44 C43 -168.9(2) . . . . ?
Mg3 N5 C44 C43 83.5(3) . . . . ?
C40 N5 C44 C45 140.4(3) . . . . ?
Mg2 N5 C44 C45 11.4(3) . . . . ?
Mg3 N5 C44 C45 -96.2(3) . . . . ?
C40 N5 C44 Mg3 -123.4(3) . . . . ?
Mg2 N5 C44 Mg3 107.66(18) . . . . ?
C59 N6 C45 C44 -175.7(3) . . . . ?
Mg2 N6 C45 C44 3.9(3) . . . . ?
C59 N6 C45 C46 7.7(4) . . . . ?
Mg2 N6 C45 C46 -172.6(3) . . . . ?
C43 C44 C45 N6 170.0(3) . . . . ?
N5 C44 C45 N6 -10.3(4) . . . . ?
Mg3 C44 C45 N6 -58.6(3) . . . . ?
C43 C44 C45 C46 -13.4(5) . . . . ?
N5 C44 C45 C46 166.3(3) . . . . ?
Mg3 C44 C45 C46 118.0(3) . . . . ?
C39 N4 C47 C52 -101.6(4) . . . . ?
Mg2 N4 C47 C52 80.8(5) . . . . ?
C39 N4 C47 C48 84.9(4) . . . . ?
Mg2 N4 C47 C48 -92.7(3) . . . . ?
C52 C47 C48 C49 0.2(2) . . . . ?
N4 C47 C48 C49 173.6(4) . . . . ?
C52 C47 C48 C53 179.3(3) . . . . ?
N4 C47 C48 C53 -7.3(4) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C53 C48 C49 C50 -179.3(3) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C49 C50 C51 C52 -1.2(7) . . . . ?
N4 C47 C52 C51 -174.1(5) . . . . ?
C48 C47 C52 C51 -0.7(5) . . . . ?
N4 C47 C52 C56 7.3(6) . . . . ?
C48 C47 C52 C56 -179.3(3) . . . . ?
C50 C51 C52 C47 1.2(7) . . . . ?
C50 C51 C52 C56 179.8(4) . . . . ?
C49 C48 C53 C54 -64.1(6) . . . . ?
C47 C48 C53 C54 116.7(6) . . . . ?
C49 C48 C53 C55 59.3(5) . . . . ?
C47 C48 C53 C55 -119.8(5) . . . . ?
C47 C52 C56 C57 -156.1(5) . . . . ?
C51 C52 C56 C57 25.4(7) . . . . ?
C47 C52 C56 C58 82.1(7) . . . . ?
C51 C52 C56 C58 -96.4(7) . . . . ?
C50A C51A C52A C47A 0.0 . . . . ?
C50A C51A C52A C56A 179.8(3) . . . . ?
C51A C52A C47A C48A 0.0 . . . . ?
C56A C52A C47A C48A -179.8(3) . . . . ?
C51A C52A C47A N4 -164.2(6) . . . . ?
C56A C52A C47A N4 16.0(6) . . . . ?
C39 N4 C47A C48A 107.8(4) . . . . ?
Mg2 N4 C47A C48A -78.6(6) . . . . ?
C39 N4 C47A C52A -87.5(4) . . . . ?
Mg2 N4 C47A C52A 86.1(6) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
N4 C47A C48A C49A 164.9(5) . . . . ?
C52A C47A C48A C53A 179.5(3) . . . . ?
N4 C47A C48A C53A -15.7(5) . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C53A C48A C49A C50A -179.5(3) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C49A C48A C53A C54A -61.0(12) . . . . ?
C47A C48A C53A C54A 119.5(12) . . . . ?
C49A C48A C53A C55A 61.9(9) . . . . ?
C47A C48A C53A C55A -117.6(9) . . . . ?
C51A C52A C56A C57A 86.0(9) . . . . ?
C47A C52A C56A C57A -94.2(9) . . . . ?
C51A C52A C56A C58A -40.8(7) . . . . ?
C47A C52A C56A C58A 139.0(7) . . . . ?
C45 N6 C59 C64 70.7(4) . . . . ?
Mg2 N6 C59 C64 -108.8(3) . . . . ?
C45 N6 C59 C60 -113.3(3) . . . . ?
Mg2 N6 C59 C60 67.1(4) . . . . ?
C64 C59 C60 C61 -1.1(6) . . . . ?
N6 C59 C60 C61 -177.2(4) . . . . ?
C64 C59 C60 C65A 173.1(4) . . . . ?
N6 C59 C60 C65A -3.0(6) . . . . ?
C64 C59 C60 C65 -164.5(6) . . . . ?
N6 C59 C60 C65 19.4(7) . . . . ?
C59 C60 C61 C62 -1.2(8) . . . . ?
C65A C60 C61 C62 -175.6(5) . . . . ?
C65 C60 C61 C62 161.5(7) . . . . ?
C60 C61 C62 C63 2.5(9) . . . . ?
C61 C62 C63 C64 -1.4(7) . . . . ?
C62 C63 C64 C59 -0.8(6) . . . . ?
C62 C63 C64 C68 177.3(4) . . . . ?
C60 C59 C64 C63 2.1(5) . . . . ?
N6 C59 C64 C63 178.1(3) . . . . ?
C60 C59 C64 C68 -175.9(3) . . . . ?
N6 C59 C64 C68 0.1(5) . . . . ?
C61 C60 C65 C66 -89.4(11) . . . . ?
C59 C60 C65 C66 73.5(12) . . . . ?
C61 C60 C65 C67 38.3(12) . . . . ?
C59 C60 C65 C67 -158.8(8) . . . . ?
C61 C60 C65A C66A -94.5(7) . . . . ?
C59 C60 C65A C66A 91.2(7) . . . . ?
C61 C60 C65A C67A 28.2(8) . . . . ?
C59 C60 C65A C67A -146.0(6) . . . . ?
C63 C64 C68 C70 -65.8(4) . . . . ?
C59 C64 C68 C70 112.2(4) . . . . ?
C63 C64 C68 C69 55.9(4) . . . . ?
C59 C64 C68 C69 -126.1(3) . . . . ?
C74 O2 C71 C72 -30(2) . . . . ?
Mg2 O2 C71 C72 154.0(18) . . . . ?
O2 C71 C72 C73 14.4(19) . . . . ?
C71 C72 C73 C74 5.9(16) . . . . ?
C71 O2 C74 C73 34(2) . . . . ?
Mg2 O2 C74 C73 -150.1(16) . . . . ?
C72 C73 C74 O2 -24.0(17) . . . . ?
C74A O2A C71A C72A -11.0(13) . . . . ?
Mg2 O2A C71A C72A 161.8(10) . . . . ?
O2A C71A C72A C73A 25.2(13) . . . . ?
C71A C72A C73A C74A -29.7(16) . . . . ?
C71A O2A C74A C73A -7.3(15) . . . . ?
Mg2 O2A C74A C73A 179.6(11) . . . . ?
C72A C73A C74A O2A 23.2(17) . . . . ?
C75 C76 O77 C77 -169.8(6) . . . . ?
C76 O77 C77 C78 175.5(6) . . . . ?
C79 C80 C81 C81 169.6(6) . . . 7 ?
C91 C92 O92 C92 -179.3(10) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C74A H74B Cl1 0.99 2.88 3.418(6) 115. .
C74 H74D Cl1 0.99 2.83 3.542(9) 130. .

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_TWM132FFMI_SQ
_database_code_depnum_ccdc_archive 'CCDC 1059921'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 Mg N3 O2'
_chemical_formula_sum            'C41 H59 Mg N3 O2'
_chemical_formula_weight         650.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   32.0684(10)
_cell_length_b                   34.4149(11)
_cell_length_c                   17.4423(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19249.9(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      72.33

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_F_000             5664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.282
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25008
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.815
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8629
_reflns_number_gt                8493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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. 

 Squeeze was used because the structure contains 3 THF molecule locations 
 that are multiply site disordered and it is also possible that 
 pentane/hexane is present as well. 
  
 If we believe all the sites to be fully occupied and contain only THF 
 then the total cell contents would add 40 THF molecules to the cell. 
 Density rho = 1.146, mu=0.68 and cell contents C816H1264N48O72Mg16. 
  
  
;

_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0798P)²+8.1852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3982 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8629
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_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 0.73441(2) 0.47189(2) 0.49176(4) 0.03854(17) Uani 1 1 d . . . . .
C1 C 0.63609(7) 0.49984(7) 0.47208(18) 0.0517(6) Uani 1 1 d . . . . .
N1 N 0.67958(6) 0.50662(6) 0.45937(12) 0.0447(4) Uani 1 1 d . . . . .
O1 O 0.74944(6) 0.49266(5) 0.60017(10) 0.0513(4) Uani 1 1 d . . . . .
C2 C 0.61256(8) 0.48075(8) 0.4148(2) 0.0631(8) Uani 1 1 d . . . . .
N2 N 0.75757(6) 0.51397(5) 0.42354(12) 0.0407(4) Uani 1 1 d . . . . .
O2 O 0.70610(5) 0.42254(5) 0.53602(11) 0.0471(4) Uani 1 1 d . . . . .
C3 C 0.57104(9) 0.47159(9) 0.4308(3) 0.0769(10) Uani 1 1 d . . . . .
H3 H 0.5551 0.4581 0.3934 0.092 Uiso 1 1 calc R U . . .
N3 N 0.79424(5) 0.44897(5) 0.45833(11) 0.0393(4) Uani 1 1 d . . . . .
C4 C 0.55287(9) 0.48154(10) 0.4987(3) 0.0912(15) Uani 1 1 d . . . . .
H4 H 0.5246 0.4749 0.5082 0.109 Uiso 1 1 calc R U . . .
C5 C 0.57534(10) 0.50100(10) 0.5530(3) 0.0786(11) Uani 1 1 d . . . . .
H5 H 0.5622 0.5083 0.5997 0.094 Uiso 1 1 calc R U . . .
C6 C 0.61766(9) 0.51056(8) 0.5414(2) 0.0617(7) Uani 1 1 d . . . . .
C7 C 0.63132(10) 0.46949(9) 0.3384(2) 0.0695(8) Uani 1 1 d . . . . .
H7 H 0.6584 0.4836 0.3326 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6402(2) 0.42677(13) 0.3348(4) 0.125(2) Uani 1 1 d . . . . .
H8A H 0.6609 0.4200 0.3739 0.187 Uiso 1 1 calc R U . . .
H8B H 0.6510 0.4201 0.2839 0.187 Uiso 1 1 calc R U . . .
H8C H 0.6144 0.4123 0.3442 0.187 Uiso 1 1 calc R U . . .
C9 C 0.60324(17) 0.48093(18) 0.2709(3) 0.1126(17) Uani 1 1 d . . . . .
H9A H 0.6193 0.4799 0.2232 0.169 Uiso 1 1 calc R U . . .
H9B H 0.5927 0.5074 0.2787 0.169 Uiso 1 1 calc R U . . .
H9C H 0.5797 0.4628 0.2677 0.169 Uiso 1 1 calc R U . . .
C10 C 0.64194(10) 0.53209(9) 0.60185(19) 0.0646(8) Uani 1 1 d . . . . .
H10 H 0.6720 0.5254 0.5936 0.078 Uiso 1 1 calc R U . . .
C11 C 0.63163(15) 0.52095(15) 0.6854(3) 0.0983(14) Uani 1 1 d . . . . .
H11A H 0.6066 0.5349 0.7020 0.147 Uiso 1 1 calc R U . . .
H11B H 0.6551 0.5280 0.7186 0.147 Uiso 1 1 calc R U . . .
H11C H 0.6267 0.4929 0.6886 0.147 Uiso 1 1 calc R U . . .
C12 C 0.63856(14) 0.57626(11) 0.5940(3) 0.0880(11) Uani 1 1 d . . . . .
H12A H 0.6451 0.5839 0.5412 0.132 Uiso 1 1 calc R U . . .
H12B H 0.6583 0.5887 0.6293 0.132 Uiso 1 1 calc R U . . .
H12C H 0.6101 0.5845 0.6066 0.132 Uiso 1 1 calc R U . . .
C13 C 0.68949(7) 0.53883(7) 0.41904(15) 0.0462(5) Uani 1 1 d . . . . .
C14 C 0.65812(9) 0.56711(8) 0.3909(2) 0.0602(7) Uani 1 1 d . . . . .
H14A H 0.6345 0.5680 0.4265 0.090 Uiso 1 1 calc R U . . .
H14B H 0.6483 0.5591 0.3401 0.090 Uiso 1 1 calc R U . . .
H14C H 0.6708 0.5929 0.3874 0.090 Uiso 1 1 calc R U . . .
C15 C 0.73271(7) 0.54361(7) 0.39993(14) 0.0432(5) Uani 1 1 d . . . . .
C16 C 0.74921(8) 0.57532(7) 0.35713(16) 0.0494(5) Uani 1 1 d . . . . .
H16 H 0.7320 0.5962 0.3409 0.059 Uiso 1 1 calc R U . . .
C17 C 0.79210(8) 0.57448(7) 0.33981(16) 0.0524(6) Uani 1 1 d . . . . .
H17 H 0.8043 0.5959 0.3138 0.063 Uiso 1 1 calc R U . . .
C18 C 0.81715(8) 0.54281(7) 0.36008(15) 0.0490(5) Uani 1 1 d . . . . .
H18 H 0.8459 0.5422 0.3467 0.059 Uiso 1 1 calc R U . . .
C19 C 0.79865(7) 0.51139(7) 0.40125(13) 0.0410(5) Uani 1 1 d . . . . .
C20 C 0.81813(6) 0.47561(7) 0.42007(13) 0.0410(5) Uani 1 1 d . . . . .
C21 C 0.86071(8) 0.46729(8) 0.39469(17) 0.0525(6) Uani 1 1 d . . . . .
H21A H 0.8788 0.4642 0.4395 0.079 Uiso 1 1 calc R U . . .
H21B H 0.8709 0.4888 0.3631 0.079 Uiso 1 1 calc R U . . .
H21C H 0.8609 0.4433 0.3645 0.079 Uiso 1 1 calc R U . . .
C22 C 0.81132(6) 0.41153(7) 0.47015(14) 0.0414(5) Uani 1 1 d . . . . .
C23 C 0.79882(7) 0.38067(7) 0.42107(14) 0.0440(5) Uani 1 1 d . . . . .
C24 C 0.81232(7) 0.34314(7) 0.43674(17) 0.0518(6) Uani 1 1 d . . . . .
H24 H 0.8037 0.3224 0.4045 0.062 Uiso 1 1 calc R U . . .
C25 C 0.83820(8) 0.33535(7) 0.49871(18) 0.0545(6) Uani 1 1 d . . . . .
H25 H 0.8470 0.3095 0.5090 0.065 Uiso 1 1 calc R U . . .
C26 C 0.85090(8) 0.36548(8) 0.54499(16) 0.0541(6) Uani 1 1 d . . . . .
H26 H 0.8687 0.3601 0.5872 0.065 Uiso 1 1 calc R U . . .
C27 C 0.83845(7) 0.40354(8) 0.53169(15) 0.0487(5) Uani 1 1 d . . . . .
C28 C 0.77176(8) 0.38802(7) 0.35146(15) 0.0509(6) Uani 1 1 d . . . . .
H28 H 0.7620 0.4156 0.3533 0.061 Uiso 1 1 calc R U . . .
C29 C 0.79688(9) 0.38235(9) 0.27747(17) 0.0590(6) Uani 1 1 d . . . . .
H29A H 0.8200 0.4009 0.2762 0.088 Uiso 1 1 calc R U . . .
H29B H 0.7787 0.3867 0.2331 0.088 Uiso 1 1 calc R U . . .
H29C H 0.8079 0.3558 0.2758 0.088 Uiso 1 1 calc R U . . .
C30 C 0.73314(9) 0.36156(10) 0.3499(2) 0.0647(7) Uani 1 1 d . . . . .
H30A H 0.7420 0.3343 0.3475 0.097 Uiso 1 1 calc R U . . .
H30B H 0.7162 0.3677 0.3048 0.097 Uiso 1 1 calc R U . . .
H30C H 0.7166 0.3657 0.3965 0.097 Uiso 1 1 calc R U . . .
C31 C 0.85427(10) 0.43554(9) 0.58468(18) 0.0616(7) Uani 1 1 d . . . . .
H31 H 0.8428 0.4610 0.5666 0.074 Uiso 1 1 calc R U . . .
C32 C 0.90208(11) 0.43796(12) 0.5845(2) 0.0800(9) Uani 1 1 d . . . . .
H32A H 0.9137 0.4135 0.6037 0.120 Uiso 1 1 calc R U . . .
H32B H 0.9111 0.4594 0.6176 0.120 Uiso 1 1 calc R U . . .
H32C H 0.9120 0.4425 0.5321 0.120 Uiso 1 1 calc R U . . .
C33 C 0.83966(12) 0.42861(12) 0.6672(2) 0.0781(10) Uani 1 1 d . . . . .
H33A H 0.8537 0.4056 0.6880 0.117 Uiso 1 1 calc R U . . .
H33B H 0.8094 0.4245 0.6677 0.117 Uiso 1 1 calc R U . . .
H33C H 0.8465 0.4513 0.6987 0.117 Uiso 1 1 calc R U . . .
C34 C 0.73632(9) 0.48218(8) 0.67668(16) 0.0544(6) Uani 1 1 d . . . . .
H34A H 0.7501 0.4579 0.6933 0.065 Uiso 1 1 calc R U . . .
H34B H 0.7057 0.4784 0.6785 0.065 Uiso 1 1 calc R U . . .
C35 C 0.74912(14) 0.51564(11) 0.7275(2) 0.0831(11) Uani 1 1 d . . . . .
H35A H 0.7250 0.5327 0.7390 0.100 Uiso 1 1 calc R U . . .
H35B H 0.7611 0.5061 0.7764 0.100 Uiso 1 1 calc R U . . .
C36 C 0.78043(19) 0.53628(14) 0.6826(2) 0.1034(16) Uani 1 1 d . . . . .
H36A H 0.7776 0.5646 0.6908 0.124 Uiso 1 1 calc R U . . .
H36B H 0.8087 0.5283 0.6991 0.124 Uiso 1 1 calc R U . . .
C37 C 0.77461(14) 0.52737(10) 0.6043(2) 0.0778(10) Uani 1 1 d . . . . .
H37A H 0.8019 0.5230 0.5791 0.093 Uiso 1 1 calc R U . . .
H37B H 0.7604 0.5491 0.5780 0.093 Uiso 1 1 calc R U . . .
C38 C 0.66223(8) 0.41723(8) 0.5548(2) 0.0629(8) Uani 1 1 d . . . . .
H38A H 0.6447 0.4194 0.5082 0.075 Uiso 1 1 calc R U . . .
H38B H 0.6529 0.4369 0.5924 0.075 Uiso 1 1 calc R U . . .
C39 C 0.65957(9) 0.37690(8) 0.5883(2) 0.0642(7) Uani 1 1 d . . . . .
H39A H 0.6355 0.3744 0.6236 0.077 Uiso 1 1 calc R U . . .
H39B H 0.6574 0.3569 0.5477 0.077 Uiso 1 1 calc R U . . .
C40 C 0.70037(9) 0.37393(8) 0.63075(18) 0.0582(6) Uani 1 1 d . . . . .
H40A H 0.7079 0.3465 0.6412 0.070 Uiso 1 1 calc R U . . .
H40B H 0.6996 0.3885 0.6796 0.070 Uiso 1 1 calc R U . . .
C41 C 0.73021(8) 0.39237(7) 0.57411(17) 0.0519(6) Uani 1 1 d . . . . .
H41A H 0.7545 0.4037 0.6010 0.062 Uiso 1 1 calc R U . . .
H41B H 0.7403 0.3729 0.5366 0.062 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 N2 2.016(2) . ?
Mg1 O2 2.0749(17) . ?
Mg1 O1 2.078(2) . ?
Mg1 N3 2.1547(18) . ?
Mg1 N1 2.200(2) . ?
C1 C6 1.396(4) . ?
C1 C2 1.413(4) . ?
C1 N1 1.431(3) . ?
N1 C13 1.351(3) . ?
O1 C37 1.443(3) . ?
O1 C34 1.445(3) . ?
C2 C3 1.396(4) . ?
C2 C7 1.514(5) . ?
N2 C15 1.359(3) . ?
N2 C19 1.377(3) . ?
O2 C41 1.455(3) . ?
O2 C38 1.456(3) . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
N3 C20 1.368(3) . ?
N3 C22 1.415(3) . ?
C4 C5 1.366(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.505(5) . ?
C7 C8 1.499(5) . ?
C7 C9 1.533(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.530(5) . ?
C10 C11 1.542(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.435(3) . ?
C13 C14 1.484(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.424(3) . ?
C16 C17 1.409(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.427(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(3) . ?
C20 C21 1.464(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.409(3) . ?
C22 C23 1.422(3) . ?
C23 C24 1.389(3) . ?
C23 C28 1.514(3) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C31 1.525(4) . ?
C28 C29 1.534(4) . ?
C28 C30 1.537(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.532(5) . ?
C31 C32 1.535(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.510(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.458(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.413(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.509(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.507(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 O2 165.65(9) . . ?
N2 Mg1 O1 101.81(8) . . ?
O2 Mg1 O1 92.54(8) . . ?
N2 Mg1 N3 77.02(8) . . ?
O2 Mg1 N3 100.99(7) . . ?
O1 Mg1 N3 99.54(8) . . ?
N2 Mg1 N1 75.68(8) . . ?
O2 Mg1 N1 100.98(7) . . ?
O1 Mg1 N1 103.43(8) . . ?
N3 Mg1 N1 147.26(8) . . ?
C6 C1 C2 120.6(3) . . ?
C6 C1 N1 120.3(3) . . ?
C2 C1 N1 119.1(3) . . ?
C13 N1 C1 116.33(19) . . ?
C13 N1 Mg1 113.05(15) . . ?
C1 N1 Mg1 130.59(15) . . ?
C37 O1 C34 108.9(2) . . ?
C37 O1 Mg1 117.35(17) . . ?
C34 O1 Mg1 133.39(16) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 119.8(3) . . ?
C1 C2 C7 122.0(2) . . ?
C15 N2 C19 121.6(2) . . ?
C15 N2 Mg1 120.14(15) . . ?
C19 N2 Mg1 118.22(15) . . ?
C41 O2 C38 108.75(18) . . ?
C41 O2 Mg1 121.43(14) . . ?
C38 O2 Mg1 127.54(15) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C20 N3 C22 117.65(17) . . ?
C20 N3 Mg1 112.65(14) . . ?
C22 N3 Mg1 129.69(14) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C10 121.2(2) . . ?
C5 C6 C10 120.8(3) . . ?
C8 C7 C2 111.3(3) . . ?
C8 C7 C9 109.3(4) . . ?
C2 C7 C9 112.2(3) . . ?
C8 C7 H7 108.0 . . ?
C2 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.0(3) . . ?
C6 C10 C11 115.4(3) . . ?
C12 C10 C11 108.4(3) . . ?
C6 C10 H10 106.5 . . ?
C12 C10 H10 106.5 . . ?
C11 C10 H10 106.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 116.3(2) . . ?
N1 C13 C14 123.5(2) . . ?
C15 C13 C14 120.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 121.1(2) . . ?
N2 C15 C13 114.2(2) . . ?
C16 C15 C13 124.7(2) . . ?
C17 C16 C15 117.4(2) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N2 C19 C20 114.32(19) . . ?
N2 C19 C18 119.4(2) . . ?
C20 C19 C18 126.2(2) . . ?
N3 C20 C19 116.60(19) . . ?
N3 C20 C21 122.6(2) . . ?
C19 C20 C21 120.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 N3 121.9(2) . . ?
C27 C22 C23 119.1(2) . . ?
N3 C22 C23 118.9(2) . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 C28 119.5(2) . . ?
C22 C23 C28 121.3(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.9(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 119.3(2) . . ?
C26 C27 C31 119.0(2) . . ?
C22 C27 C31 121.8(2) . . ?
C23 C28 C29 110.6(2) . . ?
C23 C28 C30 112.1(2) . . ?
C29 C28 C30 109.5(2) . . ?
C23 C28 H28 108.2 . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 110.8(3) . . ?
C27 C31 C32 111.7(2) . . ?
C33 C31 C32 108.4(3) . . ?
C27 C31 H31 108.6 . . ?
C33 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 105.8(2) . . ?
O1 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C36 C35 C34 104.1(3) . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 108.8(3) . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 O1 107.5(3) . . ?
C36 C37 H37A 110.2 . . ?
O1 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
O1 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O2 C38 C39 104.9(2) . . ?
O2 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C40 C39 C38 101.8(2) . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39B 111.4 . . ?
C38 C39 H39B 111.4 . . ?
H39A C39 H39B 109.3 . . ?
C39 C40 C41 101.5(2) . . ?
C39 C40 H40A 111.5 . . ?
C41 C40 H40A 111.5 . . ?
C39 C40 H40B 111.5 . . ?
C41 C40 H40B 111.5 . . ?
H40A C40 H40B 109.3 . . ?
O2 C41 C40 105.13(19) . . ?
O2 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O2 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 N1 C13 -98.2(3) . . . . ?
C2 C1 N1 C13 84.4(3) . . . . ?
C6 C1 N1 Mg1 84.0(3) . . . . ?
C2 C1 N1 Mg1 -93.4(3) . . . . ?
C6 C1 C2 C3 -2.5(4) . . . . ?
N1 C1 C2 C3 174.9(2) . . . . ?
C6 C1 C2 C7 178.7(3) . . . . ?
N1 C1 C2 C7 -3.9(4) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C7 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
N1 C1 C6 C5 -176.0(2) . . . . ?
C2 C1 C6 C10 -177.9(2) . . . . ?
N1 C1 C6 C10 4.7(4) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C10 179.9(3) . . . . ?
C3 C2 C7 C8 -74.7(4) . . . . ?
C1 C2 C7 C8 104.1(4) . . . . ?
C3 C2 C7 C9 48.1(4) . . . . ?
C1 C2 C7 C9 -133.1(3) . . . . ?
C1 C6 C10 C12 91.0(3) . . . . ?
C5 C6 C10 C12 -88.3(4) . . . . ?
C1 C6 C10 C11 -143.5(3) . . . . ?
C5 C6 C10 C11 37.2(4) . . . . ?
C1 N1 C13 C15 -174.1(2) . . . . ?
Mg1 N1 C13 C15 4.0(3) . . . . ?
C1 N1 C13 C14 2.2(4) . . . . ?
Mg1 N1 C13 C14 -179.7(2) . . . . ?
C19 N2 C15 C16 -6.2(4) . . . . ?
Mg1 N2 C15 C16 174.67(18) . . . . ?
C19 N2 C15 C13 171.3(2) . . . . ?
Mg1 N2 C15 C13 -7.9(3) . . . . ?
N1 C13 C15 N2 1.9(3) . . . . ?
C14 C13 C15 N2 -174.5(3) . . . . ?
N1 C13 C15 C16 179.3(2) . . . . ?
C14 C13 C15 C16 2.9(4) . . . . ?
N2 C15 C16 C17 0.5(4) . . . . ?
C13 C15 C16 C17 -176.6(2) . . . . ?
C15 C16 C17 C18 3.4(4) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C15 N2 C19 C20 -169.9(2) . . . . ?
Mg1 N2 C19 C20 9.3(3) . . . . ?
C15 N2 C19 C18 7.7(3) . . . . ?
Mg1 N2 C19 C18 -173.16(17) . . . . ?
C17 C18 C19 N2 -3.6(4) . . . . ?
C17 C18 C19 C20 173.7(2) . . . . ?
C22 N3 C20 C19 173.1(2) . . . . ?
Mg1 N3 C20 C19 -6.8(3) . . . . ?
C22 N3 C20 C21 -2.9(3) . . . . ?
Mg1 N3 C20 C21 177.19(19) . . . . ?
N2 C19 C20 N3 -1.0(3) . . . . ?
C18 C19 C20 N3 -178.4(2) . . . . ?
N2 C19 C20 C21 175.1(2) . . . . ?
C18 C19 C20 C21 -2.3(4) . . . . ?
C20 N3 C22 C27 83.3(3) . . . . ?
Mg1 N3 C22 C27 -96.9(2) . . . . ?
C20 N3 C22 C23 -100.4(2) . . . . ?
Mg1 N3 C22 C23 79.4(3) . . . . ?
C27 C22 C23 C24 2.5(3) . . . . ?
N3 C22 C23 C24 -173.9(2) . . . . ?
C27 C22 C23 C28 -176.4(2) . . . . ?
N3 C22 C23 C28 7.2(3) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C28 C23 C24 C25 178.1(2) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C22 1.4(4) . . . . ?
C25 C26 C27 C31 -179.1(3) . . . . ?
N3 C22 C27 C26 173.5(2) . . . . ?
C23 C22 C27 C26 -2.8(3) . . . . ?
N3 C22 C27 C31 -5.9(4) . . . . ?
C23 C22 C27 C31 177.8(2) . . . . ?
C24 C23 C28 C29 -69.2(3) . . . . ?
C22 C23 C28 C29 109.8(3) . . . . ?
C24 C23 C28 C30 53.3(3) . . . . ?
C22 C23 C28 C30 -127.7(2) . . . . ?
C26 C27 C31 C33 -61.7(3) . . . . ?
C22 C27 C31 C33 117.8(3) . . . . ?
C26 C27 C31 C32 59.3(4) . . . . ?
C22 C27 C31 C32 -121.2(3) . . . . ?
C37 O1 C34 C35 8.5(4) . . . . ?
Mg1 O1 C34 C35 -164.0(2) . . . . ?
O1 C34 C35 C36 -18.6(5) . . . . ?
C34 C35 C36 C37 22.5(6) . . . . ?
C35 C36 C37 O1 -17.9(6) . . . . ?
C34 O1 C37 C36 5.4(5) . . . . ?
Mg1 O1 C37 C36 179.3(4) . . . . ?
C41 O2 C38 C39 -14.4(3) . . . . ?
Mg1 O2 C38 C39 -177.2(2) . . . . ?
O2 C38 C39 C40 35.2(3) . . . . ?
C38 C39 C40 C41 -41.8(3) . . . . ?
C38 O2 C41 C40 -12.2(3) . . . . ?
Mg1 O2 C41 C40 151.80(18) . . . . ?
C39 C40 C41 O2 33.8(3) . . . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.044



