# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2a
_database_code_depnum_ccdc_archive 'CCDC 1575549'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C34 H33 F4 Mg N3'
_chemical_formula_sum            'C34 H33 F4 Mg N3'
_chemical_formula_weight         583.94

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   24.8934(3)
_cell_length_b                   13.45834(18)
_cell_length_c                   18.5282(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6207.38(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5618
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      73.4080

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            12772
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.551
_diffrn_reflns_theta_max         73.785
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8638
_reflns_number_gt                7633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.990

_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.5953P] 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 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.38(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8638
_refine_ls_number_parameters     790
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
Mg1A Mg 0.49643(4) 0.02936(7) 0.36278(6) 0.0404(2) Uani 1 1 d . . . . .
N1A N 0.52468(9) -0.01706(18) 0.26531(15) 0.0417(5) Uani 1 1 d . . . . .
C1A C 0.49852(12) -0.0811(2) 0.22324(19) 0.0452(6) Uani 1 1 d . . . . .
C2A C 0.44636(12) -0.1159(2) 0.2384(2) 0.0486(7) Uani 1 1 d . . . . .
H2A H 0.4340 -0.1680 0.2081 0.058 Uiso 1 1 calc R U . . .
C3A C 0.41010(12) -0.0852(2) 0.29163(18) 0.0437(6) Uani 1 1 d . . . . .
N3A N 0.41995(10) -0.01449(18) 0.34050(14) 0.0417(5) Uani 1 1 d . . . . .
C4A C 0.52480(14) -0.1190(3) 0.1550(2) 0.0596(9) Uani 1 1 d . . . . .
H4A H 0.5597 -0.1485 0.1668 0.089 Uiso 1 1 calc R U . . .
H4B H 0.5300 -0.0637 0.1213 0.089 Uiso 1 1 calc R U . . .
H4C H 0.5017 -0.1693 0.1327 0.089 Uiso 1 1 calc R U . . .
C5A C 0.35616(13) -0.1370(3) 0.2924(2) 0.0561(8) Uani 1 1 d . . . . .
H5A H 0.3274 -0.0873 0.2908 0.084 Uiso 1 1 calc R U . . .
H5B H 0.3528 -0.1765 0.3366 0.084 Uiso 1 1 calc R U . . .
H5C H 0.3533 -0.1807 0.2502 0.084 Uiso 1 1 calc R U . . .
C6A C 0.57602(11) 0.0189(2) 0.24186(17) 0.0420(6) Uani 1 1 d . . . . .
C7A C 0.57914(12) 0.1015(2) 0.19745(18) 0.0463(6) Uani 1 1 d . . . . .
C8A C 0.62980(14) 0.1369(3) 0.1772(2) 0.0531(8) Uani 1 1 d . . . . .
H8A H 0.6321 0.1940 0.1472 0.064 Uiso 1 1 calc R U . . .
C9A C 0.67665(13) 0.0910(3) 0.1995(2) 0.0568(8) Uani 1 1 d . . . . .
C10A C 0.67239(12) 0.0089(3) 0.2435(2) 0.0558(8) Uani 1 1 d . . . . .
H10A H 0.7043 -0.0235 0.2587 0.067 Uiso 1 1 calc R U . . .
C11A C 0.62291(12) -0.0287(2) 0.26665(19) 0.0473(7) Uani 1 1 d . . . . .
C12A C 0.52978(15) 0.1542(3) 0.1693(2) 0.0619(9) Uani 1 1 d . . . . .
H12A H 0.4991 0.1395 0.2007 0.093 Uiso 1 1 calc R U . . .
H12B H 0.5220 0.1312 0.1202 0.093 Uiso 1 1 calc R U . . .
H12C H 0.5362 0.2260 0.1687 0.093 Uiso 1 1 calc R U . . .
C13A C 0.73071(17) 0.1306(5) 0.1772(3) 0.0879(15) Uani 1 1 d . . . . .
H13A H 0.7553 0.0750 0.1683 0.132 Uiso 1 1 calc R U . . .
H13B H 0.7452 0.1726 0.2157 0.132 Uiso 1 1 calc R U . . .
H13C H 0.7269 0.1699 0.1330 0.132 Uiso 1 1 calc R U . . .
C14A C 0.62000(16) -0.1175(3) 0.3155(3) 0.0675(10) Uani 1 1 d . . . . .
H14A H 0.5940 -0.1652 0.2961 0.101 Uiso 1 1 calc R U . . .
H14B H 0.6086 -0.0964 0.3637 0.101 Uiso 1 1 calc R U . . .
H14C H 0.6555 -0.1488 0.3185 0.101 Uiso 1 1 calc R U . . .
C15A C 0.37614(12) 0.0213(2) 0.3834(2) 0.0460(7) Uani 1 1 d . . . . .
C16A C 0.36966(14) -0.0109(3) 0.4544(2) 0.0565(8) Uani 1 1 d . . . . .
C17A C 0.32721(17) 0.0262(3) 0.4949(3) 0.0716(12) Uani 1 1 d . . . . .
H17A H 0.3238 0.0064 0.5439 0.086 Uiso 1 1 calc R U . . .
C18A C 0.28985(17) 0.0908(3) 0.4664(3) 0.0794(15) Uani 1 1 d . . . . .
C19A C 0.29763(15) 0.1240(3) 0.3963(3) 0.0727(13) Uani 1 1 d . . . . .
H19A H 0.2729 0.1703 0.3765 0.087 Uiso 1 1 calc R U . . .
C20A C 0.34058(13) 0.0915(2) 0.3537(2) 0.0553(8) Uani 1 1 d . . . . .
C21A C 0.40661(18) -0.0882(4) 0.4857(3) 0.0799(13) Uani 1 1 d . . . . .
H21A H 0.4432 -0.0618 0.4880 0.120 Uiso 1 1 calc R U . . .
H21B H 0.4061 -0.1477 0.4552 0.120 Uiso 1 1 calc R U . . .
H21C H 0.3945 -0.1056 0.5345 0.120 Uiso 1 1 calc R U . . .
C22A C 0.2410(2) 0.1217(5) 0.5091(5) 0.118(3) Uani 1 1 d . . . . .
H22A H 0.2107 0.0784 0.4967 0.176 Uiso 1 1 calc R U . . .
H22B H 0.2318 0.1907 0.4974 0.176 Uiso 1 1 calc R U . . .
H22C H 0.2487 0.1161 0.5608 0.176 Uiso 1 1 calc R U . . .
C23A C 0.34747(17) 0.1289(3) 0.2784(3) 0.0720(11) Uani 1 1 d . . . . .
H23A H 0.3345 0.0788 0.2442 0.108 Uiso 1 1 calc R U . . .
H23B H 0.3856 0.1421 0.2693 0.108 Uiso 1 1 calc R U . . .
H23C H 0.3269 0.1904 0.2722 0.108 Uiso 1 1 calc R U . . .
N31A N 0.51280(11) 0.18322(19) 0.38202(17) 0.0508(6) Uani 1 1 d . . . . .
C32A C 0.49317(16) 0.2588(3) 0.3429(3) 0.0627(9) Uani 1 1 d . . . . .
H32A H 0.4688 0.2444 0.3048 0.075 Uiso 1 1 calc R U . . .
C33A C 0.5068(2) 0.3564(3) 0.3555(3) 0.0770(12) Uani 1 1 d . . . . .
H33A H 0.4930 0.4083 0.3262 0.092 Uiso 1 1 calc R U . . .
C34A C 0.5409(2) 0.3764(3) 0.4115(3) 0.0811(14) Uani 1 1 d . . . . .
H34A H 0.5503 0.4432 0.4221 0.097 Uiso 1 1 calc R U . . .
C35A C 0.56150(18) 0.3009(3) 0.4523(3) 0.0693(11) Uani 1 1 d . . . . .
H35A H 0.5856 0.3152 0.4907 0.083 Uiso 1 1 calc R U . . .
C36A C 0.54700(13) 0.2023(2) 0.4373(2) 0.0516(7) Uani 1 1 d . . . . .
C37A C 0.56521(12) 0.1141(3) 0.47850(19) 0.0499(7) Uani 1 1 d . . . . .
C38A C 0.60207(14) 0.1182(3) 0.5355(2) 0.0622(10) Uani 1 1 d . . . . .
F38A F 0.62573(11) 0.2043(2) 0.55703(18) 0.0897(9) Uani 1 1 d . . . . .
C39A C 0.61701(14) 0.0357(4) 0.5730(2) 0.0631(10) Uani 1 1 d . . . . .
F39A F 0.65308(10) 0.0430(3) 0.62752(16) 0.0894(9) Uani 1 1 d . . . . .
C40A C 0.59579(14) -0.0549(3) 0.5568(2) 0.0580(8) Uani 1 1 d . . . . .
F40A F 0.60998(11) -0.1355(2) 0.59535(15) 0.0786(7) Uani 1 1 d . . . . .
C41A C 0.55968(13) -0.0602(3) 0.49970(19) 0.0507(7) Uani 1 1 d . . . . .
F41A F 0.54024(9) -0.15230(15) 0.48503(14) 0.0638(5) Uani 1 1 d . . . . .
C42A C 0.54389(12) 0.0199(2) 0.45980(18) 0.0464(7) Uani 1 1 d . . . . .
Mg1B Mg 0.75439(4) 0.50127(8) 0.44847(6) 0.0463(2) Uani 1 1 d . . . . .
N1B N 0.72787(10) 0.5585(2) 0.54368(15) 0.0462(6) Uani 1 1 d D . . . .
C1B C 0.75562(13) 0.6265(2) 0.58005(18) 0.0481(7) Uani 1 1 d . . . . .
C2B C 0.80776(14) 0.6566(3) 0.5618(2) 0.0549(8) Uani 1 1 d . . . . .
H2B H 0.8206 0.7143 0.5858 0.066 Uiso 1 1 calc R U . . .
C3B C 0.84361(13) 0.6127(3) 0.51263(19) 0.0514(7) Uani 1 1 d . . . . .
N3B N 0.83190(10) 0.5366(2) 0.46900(16) 0.0479(6) Uani 1 1 d . . . . .
C4B C 0.73011(16) 0.6761(3) 0.6453(2) 0.0587(8) Uani 1 1 d . . . . .
H4BA H 0.7266 0.6275 0.6844 0.088 Uiso 1 1 calc R U . . .
H4BB H 0.6945 0.7012 0.6322 0.088 Uiso 1 1 calc R U . . .
H4BC H 0.7528 0.7314 0.6613 0.088 Uiso 1 1 calc R U . . .
C5B C 0.89938(16) 0.6579(4) 0.5109(3) 0.0706(11) Uani 1 1 d . . . . .
H5BA H 0.9084 0.6768 0.4613 0.106 Uiso 1 1 calc R U . . .
H5BB H 0.9256 0.6092 0.5285 0.106 Uiso 1 1 calc R U . . .
H5BC H 0.9003 0.7170 0.5418 0.106 Uiso 1 1 calc R U . . .
C6B C 0.67588(9) 0.5254(3) 0.5736(2) 0.0444(13) Uani 0.778(14) 1 d DG U P A 1
C7B C 0.67448(11) 0.4475(3) 0.6228(2) 0.0472(11) Uani 0.778(14) 1 d DG U P A 1
C8B C 0.62552(15) 0.4069(3) 0.6436(2) 0.0534(12) Uani 0.778(14) 1 d DG U P A 1
H8BA H 0.6246 0.3536 0.6772 0.064 Uiso 0.778(14) 1 calc R U P A 1
C9B C 0.57795(11) 0.4443(4) 0.6152(2) 0.0535(14) Uani 0.778(14) 1 d DG U P A 1
C10B C 0.57935(10) 0.5223(5) 0.5660(2) 0.0506(15) Uani 0.778(14) 1 d DG U P A 1
H10B H 0.5468 0.5479 0.5466 0.061 Uiso 0.778(14) 1 calc R U P A 1
C11B C 0.62831(14) 0.5629(3) 0.54524(19) 0.0477(10) Uani 0.778(14) 1 d DG U P A
1
C12B C 0.7252(3) 0.4070(5) 0.6553(3) 0.0624(14) Uani 0.778(14) 1 d D U P A 1
H12D H 0.7513 0.3937 0.6170 0.094 Uiso 0.778(14) 1 calc R U P A 1
H12E H 0.7172 0.3451 0.6811 0.094 Uiso 0.778(14) 1 calc R U P A 1
H12F H 0.7401 0.4557 0.6891 0.094 Uiso 0.778(14) 1 calc R U P A 1
C13B C 0.5241(2) 0.3990(6) 0.6355(4) 0.081(2) Uani 0.778(14) 1 d D U P A 1
H13D H 0.5300 0.3384 0.6637 0.121 Uiso 0.778(14) 1 calc R U P A 1
H13E H 0.5040 0.3826 0.5915 0.121 Uiso 0.778(14) 1 calc R U P A 1
H13F H 0.5034 0.4467 0.6642 0.121 Uiso 0.778(14) 1 calc R U P A 1
C14B C 0.6286(3) 0.6488(5) 0.4919(3) 0.0616(14) Uani 0.778(14) 1 d D U P A 1
H14D H 0.5916 0.6684 0.4811 0.092 Uiso 0.778(14) 1 calc R U P A 1
H14E H 0.6466 0.6280 0.4473 0.092 Uiso 0.778(14) 1 calc R U P A 1
H14F H 0.6479 0.7052 0.5130 0.092 Uiso 0.778(14) 1 calc R U P A 1
C6" C 0.6772(3) 0.5338(9) 0.5601(8) 0.035(4) Uiso 0.222(14) 1 d DG U P A 2
C7" C 0.6680(4) 0.4551(10) 0.6071(8) 0.056(5) Uiso 0.222(14) 1 d DG U P A 2
C8" C 0.6158(5) 0.4307(10) 0.6268(7) 0.043(4) Uiso 0.222(14) 1 d DG U P A 2
H8"A H 0.6095 0.3769 0.6590 0.051 Uiso 0.222(14) 1 calc R U P A 2
C9" C 0.5728(3) 0.4849(13) 0.5996(7) 0.048(4) Uiso 0.222(14) 1 d DG U P A 2
C10" C 0.5820(4) 0.5635(12) 0.5526(6) 0.049(4) Uiso 0.222(14) 1 d DG U P A 2
H10C H 0.5526 0.6006 0.5340 0.059 Uiso 0.222(14) 1 calc R U P A 2
C11" C 0.6342(4) 0.5880(9) 0.5329(6) 0.035(3) Uiso 0.222(14) 1 d DG U P A 2
C12" C 0.7145(8) 0.3954(17) 0.6374(14) 0.077(8) Uiso 0.222(14) 1 d D U P A 2
H12G H 0.7417 0.3857 0.5998 0.116 Uiso 0.222(14) 1 calc R U P A 2
H12H H 0.7014 0.3306 0.6539 0.116 Uiso 0.222(14) 1 calc R U P A 2
H12I H 0.7305 0.4314 0.6781 0.116 Uiso 0.222(14) 1 calc R U P A 2
C13" C 0.5160(6) 0.458(2) 0.6208(11) 0.086(6) Uiso 0.222(14) 1 d D U P A 2
H13G H 0.4923 0.4653 0.5788 0.128 Uiso 0.222(14) 1 calc R U P A 2
H13H H 0.5038 0.5026 0.6594 0.128 Uiso 0.222(14) 1 calc R U P A 2
H13I H 0.5150 0.3893 0.6379 0.128 Uiso 0.222(14) 1 calc R U P A 2
C14" C 0.6440(8) 0.6741(12) 0.4817(10) 0.058(5) Uiso 0.222(14) 1 d D U P A 2
H14G H 0.6303 0.6572 0.4337 0.087 Uiso 0.222(14) 1 calc R U P A 2
H14H H 0.6827 0.6875 0.4787 0.087 Uiso 0.222(14) 1 calc R U P A 2
H14I H 0.6254 0.7334 0.4997 0.087 Uiso 0.222(14) 1 calc R U P A 2
C15B C 0.87492(12) 0.4838(2) 0.43512(19) 0.0469(7) Uani 1 1 d . . . . .
C16B C 0.88503(13) 0.4950(2) 0.3613(2) 0.0475(7) Uani 1 1 d . . . . .
C17B C 0.92665(13) 0.4399(3) 0.3307(2) 0.0527(7) Uani 1 1 d . . . . .
H17B H 0.9335 0.4468 0.2805 0.063 Uiso 1 1 calc R U . . .
C18B C 0.95847(13) 0.3754(2) 0.3706(2) 0.0543(8) Uani 1 1 d . . . . .
C19B C 0.94655(14) 0.3642(3) 0.4431(2) 0.0568(8) Uani 1 1 d . . . . .
H19B H 0.9676 0.3200 0.4713 0.068 Uiso 1 1 calc R U . . .
C20B C 0.90487(13) 0.4155(3) 0.4760(2) 0.0554(8) Uani 1 1 d . . . . .
C21B C 0.85397(16) 0.5683(3) 0.3169(2) 0.0614(9) Uani 1 1 d . . . . .
H21D H 0.8564 0.6342 0.3391 0.092 Uiso 1 1 calc R U . . .
H21E H 0.8162 0.5477 0.3145 0.092 Uiso 1 1 calc R U . . .
H21F H 0.8690 0.5708 0.2680 0.092 Uiso 1 1 calc R U . . .
C22B C 1.00569(16) 0.3212(3) 0.3373(3) 0.0739(12) Uani 1 1 d . . . . .
H22D H 1.0387 0.3394 0.3629 0.111 Uiso 1 1 calc R U . . .
H22E H 1.0089 0.3398 0.2864 0.111 Uiso 1 1 calc R U . . .
H22F H 1.0000 0.2493 0.3412 0.111 Uiso 1 1 calc R U . . .
C23B C 0.8926(2) 0.3986(4) 0.5544(3) 0.0823(13) Uani 1 1 d . . . . .
H23D H 0.8550 0.3781 0.5597 0.123 Uiso 1 1 calc R U . . .
H23E H 0.8986 0.4603 0.5813 0.123 Uiso 1 1 calc R U . . .
H23F H 0.9161 0.3464 0.5733 0.123 Uiso 1 1 calc R U . . .
N31B N 0.73558(12) 0.3477(2) 0.43330(19) 0.0565(7) Uani 1 1 d . . . . .
C32B C 0.7554(2) 0.2719(3) 0.4718(3) 0.0747(11) Uani 1 1 d . . . . .
H32B H 0.7797 0.2867 0.5098 0.090 Uiso 1 1 calc R U . . .
C33B C 0.7427(3) 0.1735(3) 0.4594(4) 0.0908(16) Uani 1 1 d . . . . .
H33B H 0.7572 0.1219 0.4884 0.109 Uiso 1 1 calc R U . . .
C34B C 0.7082(2) 0.1531(3) 0.4032(3) 0.0863(15) Uani 1 1 d . . . . .
H34B H 0.6989 0.0863 0.3922 0.104 Uiso 1 1 calc R U . . .
C35B C 0.68722(18) 0.2295(3) 0.3634(3) 0.0754(12) Uani 1 1 d . . . . .
H35B H 0.6629 0.2156 0.3253 0.090 Uiso 1 1 calc R U . . .
C36B C 0.70137(13) 0.3280(3) 0.3785(2) 0.0556(8) Uani 1 1 d . . . . .
C37B C 0.68241(12) 0.4163(3) 0.3382(2) 0.0555(8) Uani 1 1 d . . . . .
C38B C 0.64113(16) 0.4110(4) 0.2873(3) 0.0756(13) Uani 1 1 d . . . . .
F38B F 0.61528(11) 0.3249(3) 0.2710(2) 0.1081(12) Uani 1 1 d . . . . .
C39B C 0.62388(19) 0.4947(5) 0.2519(3) 0.0880(18) Uani 1 1 d . . . . .
F39B F 0.58210(14) 0.4884(4) 0.2060(2) 0.1344(18) Uani 1 1 d . . . . .
C40B C 0.6469(2) 0.5847(4) 0.2642(2) 0.0796(14) Uani 1 1 d . . . . .
F40B F 0.63025(15) 0.6662(3) 0.22900(16) 0.1132(13) Uani 1 1 d . . . . .
C41B C 0.68848(16) 0.5892(3) 0.3148(2) 0.0633(9) Uani 1 1 d . . . . .
F41B F 0.71059(12) 0.68026(19) 0.32599(16) 0.0838(7) Uani 1 1 d . . . . .
C42B C 0.70607(13) 0.5090(3) 0.35295(19) 0.0513(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1A N3A 2.035(3) . ?
Mg1A N1A 2.036(3) . ?
Mg1A N31A 2.140(3) . ?
Mg1A C42A 2.155(3) . ?
N1A C1A 1.332(4) . ?
N1A C6A 1.434(4) . ?
C1A C2A 1.409(4) . ?
C1A C4A 1.512(5) . ?
C2A C3A 1.399(5) . ?
C3A N3A 1.336(4) . ?
C3A C5A 1.513(4) . ?
N3A C15A 1.433(4) . ?
C6A C7A 1.385(5) . ?
C6A C11A 1.409(4) . ?
C7A C8A 1.399(5) . ?
C7A C12A 1.512(5) . ?
C8A C9A 1.383(5) . ?
C9A C10A 1.377(6) . ?
C9A C13A 1.505(5) . ?
C10A C11A 1.399(5) . ?
C11A C14A 1.500(6) . ?
C15A C16A 1.393(6) . ?
C15A C20A 1.407(5) . ?
C16A C17A 1.389(6) . ?
C16A C21A 1.506(6) . ?
C17A C18A 1.378(8) . ?
C18A C19A 1.387(9) . ?
C18A C22A 1.509(6) . ?
C19A C20A 1.399(6) . ?
C20A C23A 1.494(7) . ?
N31A C32A 1.341(5) . ?
N31A C36A 1.357(5) . ?
C32A C33A 1.377(6) . ?
C33A C34A 1.365(8) . ?
C34A C35A 1.367(8) . ?
C35A C36A 1.403(5) . ?
C36A C37A 1.482(5) . ?
C37A C38A 1.401(5) . ?
C37A C42A 1.418(5) . ?
C38A F38A 1.359(5) . ?
C38A C39A 1.361(7) . ?
C39A F39A 1.355(4) . ?
C39A C40A 1.363(6) . ?
C40A F40A 1.346(5) . ?
C40A C41A 1.390(5) . ?
C41A F41A 1.358(4) . ?
C41A C42A 1.364(5) . ?
Mg1B N3B 2.023(3) . ?
Mg1B N1B 2.035(3) . ?
Mg1B N31B 2.137(3) . ?
Mg1B C42B 2.142(4) . ?
N1B C1B 1.331(4) . ?
N1B C6" 1.338(8) . ?
N1B C6B 1.477(4) . ?
C1B C2B 1.401(5) . ?
C1B C4B 1.519(5) . ?
C2B C3B 1.405(5) . ?
C3B N3B 1.337(4) . ?
C3B C5B 1.516(5) . ?
N3B C15B 1.430(4) . ?
C6B C7B 1.3900 . ?
C6B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.501(6) . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B C13B 1.521(5) . ?
C10B C11B 1.3900 . ?
C11B C14B 1.521(6) . ?
C6" C7" 1.3900 . ?
C6" C11" 1.3900 . ?
C7" C8" 1.3900 . ?
C7" C12" 1.517(12) . ?
C8" C9" 1.3900 . ?
C9" C10" 1.3900 . ?
C9" C13" 1.511(12) . ?
C10" C11" 1.3900 . ?
C11" C14" 1.517(11) . ?
C15B C16B 1.398(5) . ?
C15B C20B 1.405(5) . ?
C16B C17B 1.395(5) . ?
C16B C21B 1.499(5) . ?
C17B C18B 1.389(5) . ?
C18B C19B 1.384(6) . ?
C18B C22B 1.515(5) . ?
C19B C20B 1.387(5) . ?
C20B C23B 1.501(7) . ?
N31B C32B 1.339(6) . ?
N31B C36B 1.352(5) . ?
C32B C33B 1.380(7) . ?
C33B C34B 1.378(9) . ?
C34B C35B 1.369(8) . ?
C35B C36B 1.400(5) . ?
C36B C37B 1.480(6) . ?
C37B C38B 1.397(5) . ?
C37B C42B 1.407(5) . ?
C38B F38B 1.360(6) . ?
C38B C39B 1.371(8) . ?
C39B F39B 1.347(5) . ?
C39B C40B 1.359(9) . ?
C40B F40B 1.342(6) . ?
C40B C41B 1.398(6) . ?
C41B F41B 1.359(5) . ?
C41B C42B 1.362(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Mg1A N1A 93.10(11) . . ?
N3A Mg1A N31A 119.50(11) . . ?
N1A Mg1A N31A 112.26(12) . . ?
N3A Mg1A C42A 131.67(13) . . ?
N1A Mg1A C42A 122.16(11) . . ?
N31A Mg1A C42A 79.28(13) . . ?
C1A N1A C6A 118.5(3) . . ?
C1A N1A Mg1A 123.3(2) . . ?
C6A N1A Mg1A 118.22(19) . . ?
N1A C1A C2A 123.3(3) . . ?
N1A C1A C4A 119.7(3) . . ?
C2A C1A C4A 117.0(3) . . ?
C3A C2A C1A 129.6(3) . . ?
N3A C3A C2A 124.7(3) . . ?
N3A C3A C5A 119.0(3) . . ?
C2A C3A C5A 116.3(3) . . ?
C3A N3A C15A 118.4(2) . . ?
C3A N3A Mg1A 121.0(2) . . ?
C15A N3A Mg1A 120.1(2) . . ?
C7A C6A C11A 120.8(3) . . ?
C7A C6A N1A 120.1(3) . . ?
C11A C6A N1A 119.1(3) . . ?
C6A C7A C8A 118.9(3) . . ?
C6A C7A C12A 122.4(3) . . ?
C8A C7A C12A 118.7(3) . . ?
C9A C8A C7A 121.9(3) . . ?
C10A C9A C8A 118.1(3) . . ?
C10A C9A C13A 121.0(4) . . ?
C8A C9A C13A 120.9(4) . . ?
C9A C10A C11A 122.7(3) . . ?
C10A C11A C6A 117.7(3) . . ?
C10A C11A C14A 121.0(3) . . ?
C6A C11A C14A 121.3(3) . . ?
C16A C15A C20A 120.3(3) . . ?
C16A C15A N3A 120.5(3) . . ?
C20A C15A N3A 119.2(3) . . ?
C17A C16A C15A 119.1(4) . . ?
C17A C16A C21A 120.3(4) . . ?
C15A C16A C21A 120.6(3) . . ?
C18A C17A C16A 122.3(5) . . ?
C17A C18A C19A 117.8(4) . . ?
C17A C18A C22A 121.2(6) . . ?
C19A C18A C22A 121.0(6) . . ?
C18A C19A C20A 122.3(4) . . ?
C19A C20A C15A 118.1(4) . . ?
C19A C20A C23A 120.6(4) . . ?
C15A C20A C23A 121.3(3) . . ?
C32A N31A C36A 119.5(3) . . ?
C32A N31A Mg1A 125.0(3) . . ?
C36A N31A Mg1A 115.4(2) . . ?
N31A C32A C33A 122.8(4) . . ?
C34A C33A C32A 118.0(4) . . ?
C33A C34A C35A 120.5(4) . . ?
C34A C35A C36A 119.8(4) . . ?
N31A C36A C35A 119.4(4) . . ?
N31A C36A C37A 115.4(3) . . ?
C35A C36A C37A 125.3(4) . . ?
C38A C37A C42A 117.7(4) . . ?
C38A C37A C36A 123.9(3) . . ?
C42A C37A C36A 118.5(3) . . ?
F38A C38A C39A 115.3(3) . . ?
F38A C38A C37A 122.6(4) . . ?
C39A C38A C37A 122.2(4) . . ?
F39A C39A C38A 120.2(4) . . ?
F39A C39A C40A 119.1(4) . . ?
C38A C39A C40A 120.7(3) . . ?
F40A C40A C39A 120.2(3) . . ?
F40A C40A C41A 122.2(4) . . ?
C39A C40A C41A 117.6(4) . . ?
F41A C41A C42A 120.6(3) . . ?
F41A C41A C40A 115.4(3) . . ?
C42A C41A C40A 124.0(3) . . ?
C41A C42A C37A 117.8(3) . . ?
C41A C42A Mg1A 131.1(2) . . ?
C37A C42A Mg1A 110.8(3) . . ?
N3B Mg1B N1B 93.30(12) . . ?
N3B Mg1B N31B 117.44(12) . . ?
N1B Mg1B N31B 114.12(13) . . ?
N3B Mg1B C42B 132.79(14) . . ?
N1B Mg1B C42B 121.04(12) . . ?
N31B Mg1B C42B 79.37(14) . . ?
C1B N1B C6" 123.0(7) . . ?
C1B N1B C6B 118.2(3) . . ?
C1B N1B Mg1B 122.1(2) . . ?
C6" N1B Mg1B 114.1(6) . . ?
C6B N1B Mg1B 119.8(2) . . ?
N1B C1B C2B 123.9(3) . . ?
N1B C1B C4B 119.2(3) . . ?
C2B C1B C4B 116.9(3) . . ?
C1B C2B C3B 128.6(3) . . ?
N3B C3B C2B 125.1(3) . . ?
N3B C3B C5B 119.6(3) . . ?
C2B C3B C5B 115.3(3) . . ?
C3B N3B C15B 118.9(3) . . ?
C3B N3B Mg1B 120.1(2) . . ?
C15B N3B Mg1B 121.0(2) . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B N1B 119.7(2) . . ?
C11B C6B N1B 119.7(2) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B C12B 118.9(3) . . ?
C6B C7B C12B 121.1(3) . . ?
C7B C8B C9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B C13B 120.8(4) . . ?
C10B C9B C13B 119.1(4) . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B C14B 118.9(3) . . ?
C6B C11B C14B 121.1(3) . . ?
N1B C6" C7" 119.1(8) . . ?
N1B C6" C11" 120.8(8) . . ?
C7" C6" C11" 120.0 . . ?
C6" C7" C8" 120.0 . . ?
C6" C7" C12" 120.6(9) . . ?
C8" C7" C12" 119.4(9) . . ?
C9" C8" C7" 120.0 . . ?
C8" C9" C10" 120.0 . . ?
C8" C9" C13" 120.1(8) . . ?
C10" C9" C13" 119.9(8) . . ?
C9" C10" C11" 120.0 . . ?
C10" C11" C6" 120.0 . . ?
C10" C11" C14" 119.7(7) . . ?
C6" C11" C14" 120.3(7) . . ?
C16B C15B C20B 120.2(3) . . ?
C16B C15B N3B 120.7(3) . . ?
C20B C15B N3B 119.1(3) . . ?
C17B C16B C15B 118.3(3) . . ?
C17B C16B C21B 120.6(3) . . ?
C15B C16B C21B 121.0(3) . . ?
C18B C17B C16B 122.6(4) . . ?
C19B C18B C17B 117.5(3) . . ?
C19B C18B C22B 120.6(4) . . ?
C17B C18B C22B 121.8(4) . . ?
C18B C19B C20B 122.2(3) . . ?
C19B C20B C15B 119.0(4) . . ?
C19B C20B C23B 120.1(4) . . ?
C15B C20B C23B 120.8(4) . . ?
C32B N31B C36B 118.9(3) . . ?
C32B N31B Mg1B 125.9(3) . . ?
C36B N31B Mg1B 115.2(3) . . ?
N31B C32B C33B 123.9(5) . . ?
C34B C33B C32B 117.4(5) . . ?
C35B C34B C33B 119.6(4) . . ?
C34B C35B C36B 120.6(5) . . ?
N31B C36B C35B 119.6(4) . . ?
N31B C36B C37B 115.0(3) . . ?
C35B C36B C37B 125.4(4) . . ?
C38B C37B C42B 118.9(4) . . ?
C38B C37B C36B 122.3(4) . . ?
C42B C37B C36B 118.7(3) . . ?
F38B C38B C39B 116.4(4) . . ?
F38B C38B C37B 122.8(5) . . ?
C39B C38B C37B 120.8(4) . . ?
F39B C39B C40B 119.1(5) . . ?
F39B C39B C38B 119.5(6) . . ?
C40B C39B C38B 121.3(4) . . ?
F40B C40B C39B 121.2(4) . . ?
F40B C40B C41B 121.2(5) . . ?
C39B C40B C41B 117.6(4) . . ?
F41B C41B C42B 120.3(3) . . ?
F41B C41B C40B 116.2(4) . . ?
C42B C41B C40B 123.5(5) . . ?
C41B C42B C37B 117.9(3) . . ?
C41B C42B Mg1B 130.4(3) . . ?
C37B C42B Mg1B 110.6(3) . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1575552'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C52 H70 Mg N4 Zn, 0.5(C7 H8), 0.5(C6 H14)'
_chemical_formula_sum            'C58.50 H81 Mg N4 Zn'
_chemical_formula_weight         929.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   11.7887(7)
_cell_length_b                   12.0703(6)
_cell_length_c                   21.6822(7)
_cell_angle_alpha                80.152(3)
_cell_angle_beta                 74.593(4)
_cell_angle_gamma                66.945(5)
_cell_volume                     2729.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4997
_cell_measurement_theta_min      2.7920
_cell_measurement_theta_max      27.2890

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.500
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            15758
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         28.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10726
_reflns_number_gt                8567
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0398P)²+1.2635P] 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         10726
_refine_ls_number_parameters     647
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.047
_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 0.33470(2) 0.33923(2) 0.78967(2) 0.02261(8) Uani 1 1 d . . . . .
Mg1 Mg 0.19486(7) 0.28327(7) 0.73509(3) 0.02533(18) Uani 1 1 d . . . . .
N1 N 0.38117(17) 0.48423(16) 0.78879(8) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.4639(2) 0.48901(19) 0.81865(10) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.5249(2) 0.3951(2) 0.85980(10) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.5791 0.4111 0.8797 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5167(2) 0.2810(2) 0.87548(10) 0.0233(5) Uani 1 1 d . . . . .
N3 N 0.45086(17) 0.24119(15) 0.84979(8) 0.0213(4) Uani 1 1 d . . . . .
C4 C 0.4937(3) 0.6021(2) 0.81014(12) 0.0359(6) Uani 1 1 d . . . . .
H4A H 0.4199 0.6671 0.8313 0.054 Uiso 1 1 calc R U . . .
H4B H 0.5150 0.6260 0.7643 0.054 Uiso 1 1 calc R U . . .
H4C H 0.5655 0.5866 0.8293 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5877(2) 0.2005(2) 0.92519(11) 0.0310(5) Uani 1 1 d . . . . .
H5A H 0.6560 0.1303 0.9051 0.047 Uiso 1 1 calc R U . . .
H5B H 0.5297 0.1732 0.9599 0.047 Uiso 1 1 calc R U . . .
H5C H 0.6236 0.2458 0.9427 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3115(2) 0.59132(19) 0.75484(11) 0.0251(5) Uani 1 1 d . . . . .
C7 C 0.3482(3) 0.6070(2) 0.68790(11) 0.0361(6) Uani 1 1 d . . . . .
C8 C 0.2702(3) 0.7064(3) 0.65647(13) 0.0509(8) Uani 1 1 d . . . . .
H8A H 0.2934 0.7192 0.6112 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1603(3) 0.7862(3) 0.68952(15) 0.0551(8) Uani 1 1 d . . . . .
H9A H 0.1068 0.8515 0.6669 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1278(3) 0.7720(2) 0.75507(15) 0.0451(7) Uani 1 1 d . . . . .
H10A H 0.0530 0.8292 0.7776 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2022(2) 0.6756(2) 0.78911(12) 0.0310(5) Uani 1 1 d . . . . .
C12 C 0.4713(3) 0.5218(3) 0.65115(12) 0.0484(8) Uani 1 1 d . . . . .
H12A H 0.5124 0.4600 0.6835 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4514(4) 0.4543(4) 0.6050(2) 0.1105(18) Uani 1 1 d . . . . .
H13A H 0.3977 0.4092 0.6285 0.166 Uiso 1 1 calc R U . . .
H13B H 0.5332 0.3981 0.5839 0.166 Uiso 1 1 calc R U . . .
H13C H 0.4103 0.5119 0.5726 0.166 Uiso 1 1 calc R U . . .
C14 C 0.5623(4) 0.5838(4) 0.61715(19) 0.0822(12) Uani 1 1 d . . . . .
H14A H 0.5271 0.6428 0.5836 0.123 Uiso 1 1 calc R U . . .
H14B H 0.6430 0.5237 0.5977 0.123 Uiso 1 1 calc R U . . .
H14C H 0.5760 0.6252 0.6481 0.123 Uiso 1 1 calc R U . . .
C15 C 0.1651(2) 0.6618(2) 0.86193(12) 0.0385(6) Uani 1 1 d . . . . .
H15A H 0.2421 0.6058 0.8775 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1196(3) 0.7811(3) 0.89298(15) 0.0581(9) Uani 1 1 d . . . . .
H16A H 0.1833 0.8185 0.8774 0.087 Uiso 1 1 calc R U . . .
H16B H 0.1065 0.7654 0.9397 0.087 Uiso 1 1 calc R U . . .
H16C H 0.0398 0.8356 0.8816 0.087 Uiso 1 1 calc R U . . .
C17 C 0.0657(3) 0.6037(3) 0.88369(15) 0.0582(9) Uani 1 1 d . . . . .
H17A H 0.0451 0.5932 0.9307 0.087 Uiso 1 1 calc R U . . .
H17B H 0.0987 0.5248 0.8660 0.087 Uiso 1 1 calc R U . . .
H17C H -0.0107 0.6558 0.8684 0.087 Uiso 1 1 calc R U . . .
C18 C 0.4624(2) 0.11743(19) 0.86356(10) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.3712(2) 0.0861(2) 0.91150(11) 0.0280(5) Uani 1 1 d . . . . .
C20 C 0.3803(3) -0.0334(2) 0.91948(12) 0.0381(6) Uani 1 1 d . . . . .
H20A H 0.3189 -0.0563 0.9513 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4768(3) -0.1198(2) 0.88217(13) 0.0455(8) Uani 1 1 d . . . . .
H21A H 0.4809 -0.2010 0.8881 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5671(3) -0.0880(2) 0.83642(13) 0.0418(7) Uani 1 1 d . . . . .
H22A H 0.6336 -0.1483 0.8113 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5632(2) 0.0303(2) 0.82601(11) 0.0313(6) Uani 1 1 d . . . . .
C24 C 0.2681(2) 0.1795(2) 0.95453(11) 0.0337(6) Uani 1 1 d . . . . .
H24A H 0.2877 0.2549 0.9452 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2645(3) 0.1402(3) 1.02573(12) 0.0470(7) Uani 1 1 d . . . . .
H25A H 0.2354 0.0722 1.0377 0.070 Uiso 1 1 calc R U . . .
H25B H 0.2065 0.2078 1.0515 0.070 Uiso 1 1 calc R U . . .
H25C H 0.3495 0.1154 1.0337 0.070 Uiso 1 1 calc R U . . .
C26 C 0.1388(3) 0.2105(3) 0.94074(14) 0.0619(10) Uani 1 1 d . . . . .
H26A H 0.1401 0.2416 0.8959 0.093 Uiso 1 1 calc R U . . .
H26B H 0.0753 0.2720 0.9689 0.093 Uiso 1 1 calc R U . . .
H26C H 0.1175 0.1378 0.9486 0.093 Uiso 1 1 calc R U . . .
C27 C 0.6646(2) 0.0666(2) 0.77730(12) 0.0382(6) Uani 1 1 d . . . . .
H27A H 0.6739 0.1326 0.7954 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6260(3) 0.1189(3) 0.71376(12) 0.0419(7) Uani 1 1 d . . . . .
H28A H 0.6136 0.0575 0.6947 0.063 Uiso 1 1 calc R U . . .
H28B H 0.6925 0.1436 0.6845 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5471 0.1891 0.7211 0.063 Uiso 1 1 calc R U . . .
C29 C 0.7940(3) -0.0343(3) 0.76620(18) 0.0765(11) Uani 1 1 d . . . . .
H29A H 0.7911 -0.0983 0.7450 0.115 Uiso 1 1 calc R U . . .
H29B H 0.8176 -0.0673 0.8075 0.115 Uiso 1 1 calc R U . . .
H29C H 0.8567 -0.0021 0.7389 0.115 Uiso 1 1 calc R U . . .
N31 N 0.00467(18) 0.32445(18) 0.74898(9) 0.0291(5) Uani 1 1 d . . . . .
C31 C -0.0491(2) 0.3018(2) 0.70790(11) 0.0346(6) Uani 1 1 d . . . . .
C32 C 0.0187(2) 0.2326(3) 0.65566(12) 0.0393(6) Uani 1 1 d . . . . .
H32A H -0.0301 0.2319 0.6273 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1482(2) 0.1638(2) 0.63864(11) 0.0330(6) Uani 1 1 d . . . . .
N33 N 0.23495(18) 0.16975(17) 0.66521(8) 0.0269(4) Uani 1 1 d . . . . .
C34 C -0.1919(3) 0.3496(3) 0.71847(14) 0.0491(8) Uani 1 1 d . . . . .
H34A H -0.2273 0.3136 0.7593 0.074 Uiso 1 1 calc R U . . .
H34B H -0.2159 0.3285 0.6834 0.074 Uiso 1 1 calc R U . . .
H34C H -0.2250 0.4376 0.7196 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1866(3) 0.0755(3) 0.58816(13) 0.0449(7) Uani 1 1 d . . . . .
H35A H 0.2448 0.0962 0.5507 0.067 Uiso 1 1 calc R U . . .
H35B H 0.1113 0.0798 0.5752 0.067 Uiso 1 1 calc R U . . .
H35C H 0.2285 -0.0066 0.6059 0.067 Uiso 1 1 calc R U . . .
C36 C -0.0768(2) 0.3770(2) 0.80722(11) 0.0297(5) Uani 1 1 d . . . . .
C37 C -0.1068(2) 0.3013(2) 0.86011(11) 0.0332(6) Uani 1 1 d . . . . .
C38 C -0.1807(2) 0.3522(3) 0.91687(12) 0.0404(7) Uani 1 1 d . . . . .
H38A H -0.1993 0.3006 0.9531 0.049 Uiso 1 1 calc R U . . .
C39 C -0.2281(2) 0.4747(3) 0.92271(12) 0.0421(7) Uani 1 1 d . . . . .
C40 C -0.1977(2) 0.5481(3) 0.87001(13) 0.0432(7) Uani 1 1 d . . . . .
H40A H -0.2298 0.6329 0.8732 0.052 Uiso 1 1 calc R U . . .
C41 C -0.1211(2) 0.5015(2) 0.81199(12) 0.0366(6) Uani 1 1 d . . . . .
C42 C -0.0606(3) 0.1668(2) 0.85528(13) 0.0465(7) Uani 1 1 d . . . . .
H42A H -0.1000 0.1504 0.8251 0.070 Uiso 1 1 calc R U . . .
H42B H -0.0832 0.1274 0.8976 0.070 Uiso 1 1 calc R U . . .
H42C H 0.0314 0.1353 0.8399 0.070 Uiso 1 1 calc R U . . .
C43 C -0.3117(3) 0.5281(3) 0.98505(15) 0.0682(10) Uani 1 1 d . . . . .
H43A H -0.3520 0.4723 1.0099 0.102 Uiso 1 1 calc R U . . .
H43B H -0.3769 0.6054 0.9755 0.102 Uiso 1 1 calc R U . . .
H43C H -0.2602 0.5409 1.0099 0.102 Uiso 1 1 calc R U . . .
C44 C -0.0879(3) 0.5841(3) 0.75583(14) 0.0569(9) Uani 1 1 d . . . . .
H44A H 0.0035 0.5650 0.7453 0.085 Uiso 1 1 calc R U . . .
H44B H -0.1318 0.6681 0.7669 0.085 Uiso 1 1 calc R U . . .
H44C H -0.1139 0.5730 0.7187 0.085 Uiso 1 1 calc R U . . .
C45 C 0.3604(2) 0.0805(2) 0.64977(10) 0.0265(5) Uani 1 1 d . . . . .
C46 C 0.4483(2) 0.0938(2) 0.59388(11) 0.0301(5) Uani 1 1 d . . . . .
C47 C 0.5668(2) 0.0022(2) 0.58189(11) 0.0342(6) Uani 1 1 d . . . . .
H47A H 0.6269 0.0108 0.5441 0.041 Uiso 1 1 calc R U . . .
C48 C 0.6006(2) -0.1004(2) 0.62252(12) 0.0353(6) Uani 1 1 d . . . . .
C49 C 0.5129(2) -0.1100(2) 0.67839(12) 0.0352(6) Uani 1 1 d . . . . .
H49A H 0.5353 -0.1793 0.7075 0.042 Uiso 1 1 calc R U . . .
C50 C 0.3935(2) -0.0212(2) 0.69293(11) 0.0299(5) Uani 1 1 d . . . . .
C51 C 0.4168(3) 0.2028(2) 0.54676(12) 0.0403(7) Uani 1 1 d . . . . .
H51A H 0.4846 0.2352 0.5362 0.060 Uiso 1 1 calc R U . . .
H51B H 0.3371 0.2646 0.5658 0.060 Uiso 1 1 calc R U . . .
H51C H 0.4082 0.1794 0.5076 0.060 Uiso 1 1 calc R U . . .
C52 C 0.7303(3) -0.1993(3) 0.60811(15) 0.0510(8) Uani 1 1 d . . . . .
H52A H 0.7725 -0.2113 0.6434 0.077 Uiso 1 1 calc R U . . .
H52B H 0.7809 -0.1760 0.5681 0.077 Uiso 1 1 calc R U . . .
H52C H 0.7212 -0.2746 0.6035 0.077 Uiso 1 1 calc R U . . .
C53 C 0.3016(3) -0.0353(2) 0.75430(12) 0.0409(7) Uani 1 1 d . . . . .
H53A H 0.3328 -0.1183 0.7733 0.061 Uiso 1 1 calc R U . . .
H53B H 0.2190 -0.0175 0.7450 0.061 Uiso 1 1 calc R U . . .
H53C H 0.2932 0.0209 0.7844 0.061 Uiso 1 1 calc R U . . .
C60 C 0.7848(7) 0.2097(7) 0.5317(3) 0.0673(19) Uani 0.5 1 d . . P A -1
H60A H 0.7117 0.1846 0.5445 0.101 Uiso 0.5 1 calc R U P A -1
H60B H 0.7737 0.2715 0.4957 0.101 Uiso 0.5 1 calc R U P A -1
H60C H 0.7922 0.2430 0.5680 0.101 Uiso 0.5 1 calc R U P A -1
C61 C 0.8962(12) 0.1084(16) 0.5128(7) 0.055(4) Uani 0.5 1 d G . P A -1
C62 C 0.9832(11) 0.1107(14) 0.4554(7) 0.068(5) Uani 0.5 1 d G . P A -1
H62A H 0.9698 0.1822 0.4275 0.082 Uiso 0.5 1 calc R U P A -1
C63 C 1.0899(12) 0.0082(14) 0.4389(7) 0.067(4) Uani 0.5 1 d G . P A -1
H63A H 1.1493 0.0098 0.3997 0.080 Uiso 0.5 1 calc R U P A -1
C64 C 1.1095(13) -0.0964(14) 0.4798(7) 0.065(5) Uani 0.5 1 d G . P A -1
H64A H 1.1824 -0.1664 0.4685 0.078 Uiso 0.5 1 calc R U P A -1
C65 C 1.0225(15) -0.0987(16) 0.5371(7) 0.061(4) Uani 0.5 1 d G . P A -1
H65A H 1.0359 -0.1702 0.5651 0.074 Uiso 0.5 1 calc R U P A -1
C66 C 0.9159(14) 0.0038(17) 0.5536(6) 0.064(4) Uani 0.5 1 d G . P A -1
H66A H 0.8564 0.0022 0.5928 0.077 Uiso 0.5 1 calc R U P A -1
C71 C 0.0911(12) 0.5375(10) 0.5964(4) 0.075(3) Uani 0.5 1 d D U P B -1
H71A H 0.1284 0.5854 0.6110 0.113 Uiso 0.5 1 calc R U P B -1
H71B H -0.0011 0.5725 0.6100 0.113 Uiso 0.5 1 calc R U P B -1
H71C H 0.1218 0.4543 0.6152 0.113 Uiso 0.5 1 calc R U P B -1
C72 C 0.1288(8) 0.5383(8) 0.5240(3) 0.070(2) Uani 0.5 1 d D U P B -1
H72A H 0.0992 0.6227 0.5053 0.084 Uiso 0.5 1 calc R U P B -1
H72B H 0.2222 0.5045 0.5105 0.084 Uiso 0.5 1 calc R U P B -1
C73 C 0.0788(11) 0.4716(11) 0.5000(6) 0.082(3) Uani 0.5 1 d D U P B -1
H73A H 0.1336 0.4513 0.4570 0.098 Uiso 0.5 1 calc R U P B -1
H73B H 0.0959 0.3944 0.5270 0.098 Uiso 0.5 1 calc R U P B -1
C74 C -0.0433(12) 0.5034(18) 0.4923(9) 0.147(6) Uani 0.5 1 d D U P B -1
H74A H -0.0857 0.5924 0.4899 0.176 Uiso 0.5 1 calc R U P B -1
H74B H -0.0923 0.4690 0.5294 0.176 Uiso 0.5 1 calc R U P B -1
C75 C -0.0385(11) 0.4566(13) 0.4326(7) 0.131(4) Uani 0.5 1 d D U P B -1
H75A H 0.0234 0.4808 0.3981 0.157 Uiso 0.5 1 calc R U P B -1
H75B H -0.0035 0.3673 0.4386 0.157 Uiso 0.5 1 calc R U P B -1
C76 C -0.1482(14) 0.4890(18) 0.4098(8) 0.168(8) Uani 0.5 1 d D U P B -1
H76A H -0.1281 0.4502 0.3701 0.253 Uiso 0.5 1 calc R U P B -1
H76B H -0.2104 0.4627 0.4420 0.253 Uiso 0.5 1 calc R U P B -1
H76C H -0.1833 0.5769 0.4013 0.253 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.0243(18) . ?
Zn1 N3 2.0313(18) . ?
Zn1 Mg1 2.5993(8) . ?
Mg1 N31 2.046(2) . ?
Mg1 N33 2.0540(19) . ?
N1 C1 1.329(3) . ?
N1 C6 1.433(3) . ?
C1 C2 1.398(3) . ?
C1 C4 1.508(3) . ?
C2 C3 1.396(3) . ?
C3 N3 1.326(3) . ?
C3 C5 1.514(3) . ?
N3 C18 1.431(3) . ?
C6 C7 1.402(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.392(4) . ?
C7 C12 1.515(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.385(3) . ?
C11 C15 1.521(3) . ?
C12 C13 1.507(4) . ?
C12 C14 1.509(4) . ?
C15 C17 1.525(4) . ?
C15 C16 1.533(4) . ?
C18 C19 1.403(3) . ?
C18 C23 1.407(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.517(3) . ?
C20 C21 1.381(4) . ?
C21 C22 1.375(4) . ?
C22 C23 1.392(3) . ?
C23 C27 1.522(4) . ?
C24 C26 1.520(4) . ?
C24 C25 1.530(3) . ?
C27 C28 1.521(4) . ?
C27 C29 1.522(4) . ?
N31 C31 1.338(3) . ?
N31 C36 1.439(3) . ?
C31 C32 1.392(3) . ?
C31 C34 1.516(4) . ?
C32 C33 1.403(4) . ?
C33 N33 1.330(3) . ?
C33 C35 1.515(3) . ?
N33 C45 1.440(3) . ?
C36 C41 1.397(3) . ?
C36 C37 1.398(3) . ?
C37 C38 1.386(3) . ?
C37 C42 1.510(4) . ?
C38 C39 1.377(4) . ?
C39 C40 1.380(4) . ?
C39 C43 1.519(4) . ?
C40 C41 1.398(4) . ?
C41 C44 1.506(4) . ?
C45 C50 1.400(3) . ?
C45 C46 1.402(3) . ?
C46 C47 1.392(3) . ?
C46 C51 1.507(3) . ?
C47 C48 1.376(4) . ?
C48 C49 1.389(3) . ?
C48 C52 1.518(4) . ?
C49 C50 1.389(3) . ?
C50 C53 1.508(3) . ?
C60 C61 1.420(16) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C71 C72 1.514(9) . ?
C72 C73 1.394(9) . ?
C73 C74 1.386(9) . ?
C74 C75 1.477(12) . ?
C75 C76 1.396(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 91.17(7) . . ?
N1 Zn1 Mg1 137.09(5) . . ?
N3 Zn1 Mg1 131.68(5) . . ?
N31 Mg1 N33 92.19(8) . . ?
N31 Mg1 Zn1 134.30(6) . . ?
N33 Mg1 Zn1 133.37(7) . . ?
C1 N1 C6 119.05(18) . . ?
C1 N1 Zn1 126.15(15) . . ?
C6 N1 Zn1 114.72(14) . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 C4 119.7(2) . . ?
C2 C1 C4 116.4(2) . . ?
C3 C2 C1 128.5(2) . . ?
N3 C3 C2 123.9(2) . . ?
N3 C3 C5 119.5(2) . . ?
C2 C3 C5 116.6(2) . . ?
C3 N3 C18 118.69(18) . . ?
C3 N3 Zn1 126.02(15) . . ?
C18 N3 Zn1 115.27(13) . . ?
C7 C6 C11 121.0(2) . . ?
C7 C6 N1 120.0(2) . . ?
C11 C6 N1 118.9(2) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C12 121.0(2) . . ?
C6 C7 C12 121.2(2) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 121.1(3) . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C15 120.4(2) . . ?
C6 C11 C15 121.1(2) . . ?
C13 C12 C14 110.6(3) . . ?
C13 C12 C7 112.6(3) . . ?
C14 C12 C7 112.7(2) . . ?
C11 C15 C17 110.8(2) . . ?
C11 C15 C16 113.0(2) . . ?
C17 C15 C16 110.5(2) . . ?
C19 C18 C23 121.5(2) . . ?
C19 C18 N3 120.03(19) . . ?
C23 C18 N3 118.4(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 121.1(2) . . ?
C18 C19 C24 120.9(2) . . ?
C21 C20 C19 121.4(3) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 C23 121.6(2) . . ?
C22 C23 C18 117.6(2) . . ?
C22 C23 C27 122.4(2) . . ?
C18 C23 C27 119.9(2) . . ?
C19 C24 C26 112.0(2) . . ?
C19 C24 C25 112.2(2) . . ?
C26 C24 C25 110.0(2) . . ?
C28 C27 C29 110.3(2) . . ?
C28 C27 C23 112.3(2) . . ?
C29 C27 C23 113.8(2) . . ?
C31 N31 C36 117.4(2) . . ?
C31 N31 Mg1 123.86(16) . . ?
C36 N31 Mg1 118.72(14) . . ?
N31 C31 C32 123.7(2) . . ?
N31 C31 C34 119.7(2) . . ?
C32 C31 C34 116.6(2) . . ?
C31 C32 C33 129.7(2) . . ?
N33 C33 C32 124.1(2) . . ?
N33 C33 C35 119.9(2) . . ?
C32 C33 C35 116.0(2) . . ?
C33 N33 C45 117.28(19) . . ?
C33 N33 Mg1 123.73(16) . . ?
C45 N33 Mg1 118.48(14) . . ?
C41 C36 C37 120.2(2) . . ?
C41 C36 N31 120.7(2) . . ?
C37 C36 N31 119.1(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 120.6(2) . . ?
C36 C37 C42 120.6(2) . . ?
C39 C38 C37 122.5(3) . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 C43 121.2(3) . . ?
C40 C39 C43 120.8(3) . . ?
C39 C40 C41 122.0(3) . . ?
C36 C41 C40 118.6(3) . . ?
C36 C41 C44 120.8(2) . . ?
C40 C41 C44 120.6(2) . . ?
C50 C45 C46 120.2(2) . . ?
C50 C45 N33 117.9(2) . . ?
C46 C45 N33 121.9(2) . . ?
C47 C46 C45 118.3(2) . . ?
C47 C46 C51 119.9(2) . . ?
C45 C46 C51 121.8(2) . . ?
C48 C47 C46 122.7(2) . . ?
C47 C48 C49 117.9(2) . . ?
C47 C48 C52 121.6(2) . . ?
C49 C48 C52 120.5(2) . . ?
C50 C49 C48 121.9(2) . . ?
C49 C50 C45 119.0(2) . . ?
C49 C50 C53 120.0(2) . . ?
C45 C50 C53 121.0(2) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C60 122.5(8) . . ?
C66 C61 C60 117.5(8) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C73 C72 C71 112.4(8) . . ?
C74 C73 C72 128.6(9) . . ?
C73 C74 C75 109.1(9) . . ?
C76 C75 C74 120.2(11) . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1575551'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C69 H87 F3 Mg3 N6, 2(C6 H14)'
_chemical_formula_sum            'C81 H115 F3 Mg3 N6'
_chemical_formula_weight         1302.71

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'
F F 0.0727 0.0534 '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'

_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                   14.5708(8)
_cell_length_b                   14.6964(8)
_cell_length_c                   18.2421(7)
_cell_angle_alpha                91.379(4)
_cell_angle_beta                 93.348(4)
_cell_angle_gamma                91.651(4)
_cell_volume                     3896.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5697
_cell_measurement_theta_min      3.7640
_cell_measurement_theta_max      72.7040

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            26000
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.777
_diffrn_reflns_theta_max         74.351
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26000
_reflns_number_gt                15998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] 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         26000
_refine_ls_number_parameters     890
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.45302(5) 0.54604(5) 0.25340(4) 0.03076(14) Uani 1 1 d . . . . .
Mg2 Mg 0.25001(5) 0.64164(5) 0.31722(4) 0.03039(16) Uani 1 1 d . . . . .
Mg3 Mg 0.36358(5) 0.75060(5) 0.18026(4) 0.03160(16) Uani 1 1 d . . . . .
F1 F 0.36070(9) 0.57772(10) 0.31619(7) 0.0390(3) Uani 1 1 d . . . . .
F2 F 0.27178(11) 0.73071(11) 0.24720(8) 0.0458(3) Uani 1 1 d . . . . .
F3 F 0.42351(10) 0.63882(9) 0.18795(7) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.59321(13) 0.55234(13) 0.26773(10) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.64472(16) 0.47942(16) 0.26464(12) 0.0351(5) Uani 1 1 d . . . . .
C2 C 0.60985(18) 0.38965(17) 0.25492(14) 0.0410(5) Uani 1 1 d . . . . .
H2A H 0.6552 0.3445 0.2554 0.049 Uiso 1 1 calc R U . . .
C3 C 0.51885(17) 0.35585(16) 0.24457(12) 0.0360(5) Uani 1 1 d . . . . .
N3 N 0.44522(13) 0.40723(13) 0.24044(10) 0.0335(4) Uani 1 1 d . . . . .
C4 C 0.74854(17) 0.49024(18) 0.27060(15) 0.0431(6) Uani 1 1 d . . . . .
H4A H 0.7688 0.5278 0.2306 0.065 Uiso 1 1 calc R U . . .
H4B H 0.7757 0.4302 0.2672 0.065 Uiso 1 1 calc R U . . .
H4C H 0.7682 0.5197 0.3179 0.065 Uiso 1 1 calc R U . . .
C5 C 0.50671(19) 0.25274(17) 0.23812(15) 0.0433(6) Uani 1 1 d . . . . .
H5A H 0.4669 0.2314 0.2761 0.065 Uiso 1 1 calc R U . . .
H5B H 0.5669 0.2249 0.2446 0.065 Uiso 1 1 calc R U . . .
H5C H 0.4785 0.2355 0.1895 0.065 Uiso 1 1 calc R U . . .
C6 C 0.64090(16) 0.63936(16) 0.27775(12) 0.0343(5) Uani 1 1 d . . . . .
C7 C 0.66108(17) 0.68998(17) 0.21638(13) 0.0391(5) Uani 1 1 d . . . . .
C8 C 0.70711(19) 0.77409(19) 0.22817(16) 0.0475(6) Uani 1 1 d . . . . .
H8A H 0.7199 0.8096 0.1869 0.057 Uiso 1 1 calc R U . . .
C9 C 0.73486(19) 0.80778(19) 0.29789(18) 0.0515(7) Uani 1 1 d . . . . .
C10 C 0.71324(18) 0.75707(19) 0.35716(16) 0.0478(6) Uani 1 1 d . . . . .
H10A H 0.7312 0.7797 0.4052 0.057 Uiso 1 1 calc R U . . .
C11 C 0.66566(17) 0.67313(18) 0.34888(13) 0.0409(6) Uani 1 1 d . . . . .
C12 C 0.6368(2) 0.6548(2) 0.13961(14) 0.0501(6) Uani 1 1 d . . . . .
H12A H 0.6596 0.5931 0.1337 0.075 Uiso 1 1 calc R U . . .
H12B H 0.6651 0.6948 0.1045 0.075 Uiso 1 1 calc R U . . .
H12C H 0.5698 0.6535 0.1304 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7900(3) 0.8971(2) 0.3083(2) 0.0755(10) Uani 1 1 d . . . . .
H13A H 0.8558 0.8851 0.3082 0.113 Uiso 1 1 calc R U . . .
H13B H 0.7768 0.9260 0.3554 0.113 Uiso 1 1 calc R U . . .
H13C H 0.7730 0.9377 0.2682 0.113 Uiso 1 1 calc R U . . .
C14 C 0.6429(2) 0.6210(2) 0.41498(14) 0.0576(7) Uani 1 1 d . . . . .
H14A H 0.5798 0.5960 0.4083 0.086 Uiso 1 1 calc R U . . .
H14B H 0.6483 0.6617 0.4585 0.086 Uiso 1 1 calc R U . . .
H14C H 0.6856 0.5711 0.4215 0.086 Uiso 1 1 calc R U . . .
C15 C 0.35701(16) 0.36024(15) 0.22961(12) 0.0336(5) Uani 1 1 d . . . . .
C16 C 0.30622(17) 0.33924(17) 0.29013(13) 0.0374(5) Uani 1 1 d . . . . .
C17 C 0.22157(19) 0.29243(19) 0.27744(15) 0.0448(6) Uani 1 1 d . . . . .
H17A H 0.1865 0.2784 0.3182 0.054 Uiso 1 1 calc R U . . .
C18 C 0.18733(19) 0.26605(19) 0.20837(16) 0.0468(6) Uani 1 1 d . . . . .
C19 C 0.23775(19) 0.28875(18) 0.14923(15) 0.0465(6) Uani 1 1 d . . . . .
H19A H 0.2142 0.2716 0.1010 0.056 Uiso 1 1 calc R U . . .
C20 C 0.32228(19) 0.33615(17) 0.15827(13) 0.0397(5) Uani 1 1 d . . . . .
C21 C 0.3427(2) 0.3631(2) 0.36693(14) 0.0495(6) Uani 1 1 d . . . . .
H21A H 0.2945 0.3519 0.4011 0.074 Uiso 1 1 calc R U . . .
H21B H 0.3621 0.4276 0.3701 0.074 Uiso 1 1 calc R U . . .
H21C H 0.3955 0.3256 0.3797 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0984(2) 0.2111(3) 0.1966(2) 0.0727(10) Uani 1 1 d . . . . .
H22A H 0.1092 0.1474 0.2083 0.109 Uiso 1 1 calc R U . . .
H22B H 0.0755 0.2147 0.1452 0.109 Uiso 1 1 calc R U . . .
H22C H 0.0528 0.2354 0.2286 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3743(2) 0.3601(2) 0.09213(14) 0.0561(7) Uani 1 1 d . . . . .
H23A H 0.3866 0.4260 0.0923 0.084 Uiso 1 1 calc R U . . .
H23B H 0.3375 0.3414 0.0473 0.084 Uiso 1 1 calc R U . . .
H23C H 0.4326 0.3285 0.0937 0.084 Uiso 1 1 calc R U . . .
N31 N 0.12571(13) 0.57981(13) 0.29228(9) 0.0316(4) Uani 1 1 d . . . . .
C31 C 0.09704(16) 0.51762(17) 0.33933(12) 0.0347(5) Uani 1 1 d . . . . .
C32 C 0.12730(18) 0.51618(18) 0.41308(12) 0.0389(5) Uani 1 1 d . . . . .
H32A H 0.1121 0.4625 0.4383 0.047 Uiso 1 1 calc R U . . .
C33 C 0.17812(17) 0.58519(18) 0.45532(12) 0.0374(5) Uani 1 1 d . . . . .
N33 N 0.22734(14) 0.65072(14) 0.42700(10) 0.0349(4) Uani 1 1 d . . . . .
C34 C 0.02638(19) 0.44488(19) 0.31250(14) 0.0438(6) Uani 1 1 d . . . . .
H34A H -0.0335 0.4726 0.3035 0.066 Uiso 1 1 calc R U . . .
H34B H 0.0216 0.3984 0.3498 0.066 Uiso 1 1 calc R U . . .
H34C H 0.0454 0.4166 0.2668 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1691(2) 0.5825(2) 0.53793(13) 0.0504(7) Uani 1 1 d . . . . .
H35A H 0.1350 0.6352 0.5540 0.076 Uiso 1 1 calc R U . . .
H35B H 0.2304 0.5842 0.5630 0.076 Uiso 1 1 calc R U . . .
H35C H 0.1359 0.5263 0.5499 0.076 Uiso 1 1 calc R U . . .
C36 C 0.06905(16) 0.59458(16) 0.22715(11) 0.0325(5) Uani 1 1 d . . . . .
C37 C -0.01566(17) 0.63632(17) 0.23290(12) 0.0379(5) Uani 1 1 d . . . . .
C38 C -0.06917(19) 0.65214(19) 0.16887(14) 0.0448(6) Uani 1 1 d . . . . .
H38A H -0.1272 0.6792 0.1727 0.054 Uiso 1 1 calc R U . . .
C39 C -0.04038(19) 0.62956(19) 0.09980(13) 0.0444(6) Uani 1 1 d . . . . .
C40 C 0.04533(18) 0.59192(18) 0.09537(12) 0.0407(5) Uani 1 1 d . . . . .
H40A H 0.0670 0.5784 0.0483 0.049 Uiso 1 1 calc R U . . .
C41 C 0.10070(17) 0.57324(16) 0.15765(12) 0.0348(5) Uani 1 1 d . . . . .
C42 C -0.04808(18) 0.6666(2) 0.30641(14) 0.0477(6) Uani 1 1 d . . . . .
H42A H -0.0551 0.6136 0.3374 0.072 Uiso 1 1 calc R U . . .
H42B H -0.1074 0.6959 0.2992 0.072 Uiso 1 1 calc R U . . .
H42C H -0.0028 0.7099 0.3304 0.072 Uiso 1 1 calc R U . . .
C43 C -0.1009(2) 0.6450(3) 0.03147(16) 0.0640(9) Uani 1 1 d . . . . .
H43A H -0.0675 0.6833 -0.0019 0.096 Uiso 1 1 calc R U . . .
H43B H -0.1567 0.6755 0.0450 0.096 Uiso 1 1 calc R U . . .
H43C H -0.1179 0.5864 0.0070 0.096 Uiso 1 1 calc R U . . .
C44 C 0.19156(18) 0.5290(2) 0.15040(13) 0.0428(6) Uani 1 1 d . . . . .
H44A H 0.1933 0.4736 0.1793 0.064 Uiso 1 1 calc R U . . .
H44B H 0.2414 0.5712 0.1686 0.064 Uiso 1 1 calc R U . . .
H44C H 0.1991 0.5132 0.0986 0.064 Uiso 1 1 calc R U . . .
C45 C 0.26854(17) 0.72042(18) 0.47576(11) 0.0361(5) Uani 1 1 d . . . . .
C46 C 0.35222(18) 0.70623(19) 0.51501(12) 0.0403(5) Uani 1 1 d . . . . .
C47 C 0.38778(18) 0.7751(2) 0.56346(13) 0.0450(6) Uani 1 1 d . . . . .
H47A H 0.4443 0.7659 0.5905 0.054 Uiso 1 1 calc R U . . .
C48 C 0.34394(19) 0.85595(19) 0.57351(13) 0.0435(6) Uani 1 1 d . . . . .
C49 C 0.2642(2) 0.8700(2) 0.53116(14) 0.0478(6) Uani 1 1 d . . . . .
H49A H 0.2346 0.9265 0.5359 0.057 Uiso 1 1 calc R U . . .
C50 C 0.22589(19) 0.8037(2) 0.48165(13) 0.0452(6) Uani 1 1 d . . . . .
C51 C 0.4031(2) 0.6199(2) 0.50563(17) 0.0586(8) Uani 1 1 d . . . . .
H51A H 0.4628 0.6253 0.5333 0.088 Uiso 1 1 calc R U . . .
H51B H 0.4127 0.6090 0.4534 0.088 Uiso 1 1 calc R U . . .
H51C H 0.3671 0.5688 0.5240 0.088 Uiso 1 1 calc R U . . .
C52 C 0.3824(2) 0.9269(2) 0.62946(16) 0.0578(8) Uani 1 1 d . . . . .
H52A H 0.3451 0.9265 0.6725 0.087 Uiso 1 1 calc R U . . .
H52B H 0.3808 0.9872 0.6077 0.087 Uiso 1 1 calc R U . . .
H52C H 0.4460 0.9131 0.6445 0.087 Uiso 1 1 calc R U . . .
C53 C 0.1406(3) 0.8219(3) 0.4342(2) 0.0744(11) Uani 1 1 d . . . . .
H53A H 0.0914 0.7783 0.4451 0.112 Uiso 1 1 calc R U . . .
H53B H 0.1539 0.8154 0.3823 0.112 Uiso 1 1 calc R U . . .
H53C H 0.1209 0.8840 0.4443 0.112 Uiso 1 1 calc R U . . .
N61 N 0.42492(14) 0.87414(13) 0.20402(10) 0.0340(4) Uani 1 1 d . . . . .
C61 C 0.48801(18) 0.90330(16) 0.15935(12) 0.0367(5) Uani 1 1 d . . . . .
C62 C 0.4924(2) 0.87362(19) 0.08591(13) 0.0425(6) Uani 1 1 d . . . . .
H62 H 0.5468 0.8907 0.0627 0.051 Uiso 1 1 calc R U . . .
C63 C 0.42591(19) 0.82154(18) 0.04241(12) 0.0405(5) Uani 1 1 d . . . . .
N63 N 0.35960(15) 0.77115(14) 0.06959(10) 0.0379(4) Uani 1 1 d . . . . .
C64 C 0.5604(2) 0.97482(19) 0.18710(14) 0.0466(6) Uani 1 1 d . . . . .
H64A H 0.5315 1.0338 0.1926 0.070 Uiso 1 1 calc R U . . .
H64B H 0.6084 0.9797 0.1518 0.070 Uiso 1 1 calc R U . . .
H64C H 0.5878 0.9570 0.2347 0.070 Uiso 1 1 calc R U . . .
C65 C 0.4310(2) 0.8296(2) -0.04015(13) 0.0560(7) Uani 1 1 d . . . . .
H65A H 0.4264 0.7687 -0.0634 0.084 Uiso 1 1 calc R U . . .
H65B H 0.4897 0.8592 -0.0508 0.084 Uiso 1 1 calc R U . . .
H65C H 0.3802 0.8660 -0.0594 0.084 Uiso 1 1 calc R U . . .
C66 C 0.40749(16) 0.92967(16) 0.26709(12) 0.0342(5) Uani 1 1 d . . . . .
C67 C 0.36371(19) 1.01283(17) 0.25744(13) 0.0418(5) Uani 1 1 d . . . . .
C68 C 0.3455(2) 1.06482(18) 0.31925(15) 0.0462(6) Uani 1 1 d . . . . .
H68A H 0.3163 1.1213 0.3127 0.055 Uiso 1 1 calc R U . . .
C69 C 0.3683(2) 1.03759(19) 0.38988(14) 0.0459(6) Uani 1 1 d . . . . .
C70 C 0.40882(19) 0.95397(18) 0.39818(13) 0.0420(5) Uani 1 1 d . . . . .
H70A H 0.4232 0.9332 0.4463 0.050 Uiso 1 1 calc R U . . .
C71 C 0.42915(17) 0.89925(16) 0.33775(12) 0.0351(5) Uani 1 1 d . . . . .
C72 C 0.3339(2) 1.0444(2) 0.18161(15) 0.0560(7) Uani 1 1 d . . . . .
H72A H 0.3883 1.0588 0.1545 0.084 Uiso 1 1 calc R U . . .
H72B H 0.2971 1.0989 0.1860 0.084 Uiso 1 1 calc R U . . .
H72C H 0.2968 0.9960 0.1552 0.084 Uiso 1 1 calc R U . . .
C73 C 0.3525(3) 1.0973(2) 0.45620(17) 0.0643(8) Uani 1 1 d . . . . .
H73A H 0.3393 1.0590 0.4978 0.096 Uiso 1 1 calc R U . . .
H73B H 0.3003 1.1363 0.4451 0.096 Uiso 1 1 calc R U . . .
H73C H 0.4078 1.1354 0.4688 0.096 Uiso 1 1 calc R U . . .
C74 C 0.47569(19) 0.81034(18) 0.34952(13) 0.0413(5) Uani 1 1 d . . . . .
H74A H 0.4999 0.8078 0.4007 0.062 Uiso 1 1 calc R U . . .
H74B H 0.5264 0.8055 0.3167 0.062 Uiso 1 1 calc R U . . .
H74C H 0.4311 0.7599 0.3388 0.062 Uiso 1 1 calc R U . . .
C75 C 0.29119(18) 0.72880(17) 0.01914(12) 0.0380(5) Uani 1 1 d . . . . .
C76 C 0.30545(19) 0.64442(18) -0.01506(12) 0.0420(6) Uani 1 1 d . . . . .
C77 C 0.2362(2) 0.60716(19) -0.06363(13) 0.0468(6) Uani 1 1 d . . . . .
H77A H 0.2457 0.5502 -0.0872 0.056 Uiso 1 1 calc R U . . .
C78 C 0.1546(2) 0.6496(2) -0.07876(13) 0.0462(6) Uani 1 1 d . . . . .
C79 C 0.1408(2) 0.7314(2) -0.04236(15) 0.0524(7) Uani 1 1 d . . . . .
H79A H 0.0845 0.7612 -0.0514 0.063 Uiso 1 1 calc R U . . .
C80 C 0.2075(2) 0.77109(19) 0.00720(14) 0.0492(6) Uani 1 1 d . . . . .
C81 C 0.3939(2) 0.5958(2) -0.00056(17) 0.0578(7) Uani 1 1 d . . . . .
H81A H 0.4436 0.6278 -0.0243 0.087 Uiso 1 1 calc R U . . .
H81B H 0.3870 0.5333 -0.0204 0.087 Uiso 1 1 calc R U . . .
H81C H 0.4087 0.5947 0.0525 0.087 Uiso 1 1 calc R U . . .
C82 C 0.0819(2) 0.6103(2) -0.13384(16) 0.0590(8) Uani 1 1 d . . . . .
H82A H 0.0208 0.6229 -0.1170 0.089 Uiso 1 1 calc R U . . .
H82B H 0.0887 0.5444 -0.1388 0.089 Uiso 1 1 calc R U . . .
H82C H 0.0889 0.6382 -0.1815 0.089 Uiso 1 1 calc R U . . .
C83 C 0.1908(3) 0.8607(3) 0.0460(2) 0.0881(14) Uani 1 1 d . . . . .
H83A H 0.1944 0.8524 0.0992 0.132 Uiso 1 1 calc R U . . .
H83B H 0.1297 0.8817 0.0304 0.132 Uiso 1 1 calc R U . . .
H83C H 0.2376 0.9060 0.0335 0.132 Uiso 1 1 calc R U . . .
C91 C 0.2178(4) 0.8283(4) 0.7838(2) 0.0967(15) Uani 1 1 d . . . . .
H91A H 0.1751 0.8548 0.8173 0.145 Uiso 1 1 calc R U . . .
H91B H 0.2618 0.8755 0.7697 0.145 Uiso 1 1 calc R U . . .
H91C H 0.2511 0.7795 0.8083 0.145 Uiso 1 1 calc R U . . .
C92 C 0.1648(3) 0.7901(3) 0.7163(2) 0.0831(11) Uani 1 1 d . . . . .
H92A H 0.1276 0.7362 0.7295 0.100 Uiso 1 1 calc R U . . .
H92B H 0.2085 0.7700 0.6800 0.100 Uiso 1 1 calc R U . . .
C93 C 0.1013(3) 0.8606(3) 0.6815(2) 0.0829(11) Uani 1 1 d . . . . .
H93A H 0.0642 0.8867 0.7201 0.100 Uiso 1 1 calc R U . . .
H93B H 0.1397 0.9107 0.6630 0.100 Uiso 1 1 calc R U . . .
C94 C 0.0362(3) 0.8237(3) 0.6186(3) 0.0931(13) Uani 1 1 d . . . . .
H94A H 0.0733 0.7982 0.5797 0.112 Uiso 1 1 calc R U . . .
H94B H -0.0018 0.7731 0.6369 0.112 Uiso 1 1 calc R U . . .
C95 C -0.0273(5) 0.8935(6) 0.5847(4) 0.139(2) Uani 1 1 d . . . . .
H95A H 0.0097 0.9426 0.5634 0.167 Uiso 1 1 calc R U . . .
H95B H -0.0636 0.9210 0.6233 0.167 Uiso 1 1 calc R U . . .
C96 C -0.0935(5) 0.8473(8) 0.5236(4) 0.186(4) Uani 1 1 d . . . . .
H96A H -0.0575 0.8140 0.4886 0.279 Uiso 1 1 calc R U . . .
H96B H -0.1284 0.8941 0.4978 0.279 Uiso 1 1 calc R U . . .
H96C H -0.1361 0.8048 0.5459 0.279 Uiso 1 1 calc R U . . .
C101 C 1.0709(11) 0.8979(11) 0.2375(7) 0.145(4) Uani 0.547(7) 1 d D U P A 1
H10J H 1.1119 0.9396 0.2677 0.217 Uiso 0.547(7) 1 calc R U P A 1
H10K H 1.0240 0.8717 0.2679 0.217 Uiso 0.547(7) 1 calc R U P A 1
H10L H 1.1067 0.8489 0.2172 0.217 Uiso 0.547(7) 1 calc R U P A 1
C102 C 1.0251(10) 0.9487(8) 0.1761(6) 0.119(3) Uani 0.547(7) 1 d D U P A 1
H10B H 0.9918 0.9993 0.1982 0.143 Uiso 0.547(7) 1 calc R U P A 1
H10C H 1.0741 0.9765 0.1478 0.143 Uiso 0.547(7) 1 calc R U P A 1
C103 C 0.9598(9) 0.8985(8) 0.1233(6) 0.119(3) Uani 0.547(7) 1 d D U P A 1
H10D H 0.9075 0.8749 0.1504 0.143 Uiso 0.547(7) 1 calc R U P A 1
H10E H 0.9911 0.8454 0.1031 0.143 Uiso 0.547(7) 1 calc R U P A 1
C104 C 0.9221(8) 0.9539(7) 0.0599(5) 0.116(3) Uani 0.547(7) 1 d D U P A 1
H10F H 0.8894 1.0059 0.0806 0.139 Uiso 0.547(7) 1 calc R U P A 1
H10G H 0.9748 0.9795 0.0346 0.139 Uiso 0.547(7) 1 calc R U P A 1
C105 C 0.8600(7) 0.9070(7) 0.0052(6) 0.113(3) Uani 0.547(7) 1 d D U P A 1
H10H H 0.8887 0.8493 -0.0087 0.135 Uiso 0.547(7) 1 calc R U P A 1
H10I H 0.8570 0.9447 -0.0391 0.135 Uiso 0.547(7) 1 calc R U P A 1
C106 C 0.7630(9) 0.8841(12) 0.0232(9) 0.127(4) Uani 0.547(7) 1 d D U P A 1
H10M H 0.7304 0.8529 -0.0192 0.190 Uiso 0.547(7) 1 calc R U P A 1
H10N H 0.7635 0.8443 0.0655 0.190 Uiso 0.547(7) 1 calc R U P A 1
H10O H 0.7316 0.9403 0.0350 0.190 Uiso 0.547(7) 1 calc R U P A 1
C111 C 1.1278(12) 0.9344(13) 0.2488(9) 0.150(5) Uiso 0.453(7) 1 d D U P A 2
H11I H 1.1583 0.8882 0.2786 0.225 Uiso 0.453(7) 1 calc R U P A 2
H11J H 1.1706 0.9585 0.2140 0.225 Uiso 0.453(7) 1 calc R U P A 2
H11K H 1.1090 0.9840 0.2809 0.225 Uiso 0.453(7) 1 calc R U P A 2
C112 C 1.0424(13) 0.8911(15) 0.2062(11) 0.159(6) Uiso 0.453(7) 1 d D U P A 2
H11A H 1.0630 0.8396 0.1759 0.191 Uiso 0.453(7) 1 calc R U P A 2
H11B H 1.0017 0.8651 0.2425 0.191 Uiso 0.453(7) 1 calc R U P A 2
C113 C 0.9846(12) 0.9512(14) 0.1562(12) 0.152(6) Uiso 0.453(7) 1 d D U P A 2
H11C H 1.0256 0.9813 0.1221 0.182 Uiso 0.453(7) 1 calc R U P A 2
H11D H 0.9586 0.9995 0.1867 0.182 Uiso 0.453(7) 1 calc R U P A 2
C114 C 0.9057(11) 0.9019(13) 0.1108(10) 0.144(5) Uiso 0.453(7) 1 d D U P A 2
H11E H 0.9316 0.8733 0.0672 0.173 Uiso 0.453(7) 1 calc R U P A 2
H11F H 0.8815 0.8522 0.1405 0.173 Uiso 0.453(7) 1 calc R U P A 2
C115 C 0.8284(11) 0.9560(12) 0.0853(8) 0.143(5) Uiso 0.453(7) 1 d D U P A 2
H11G H 0.8518 1.0160 0.0699 0.172 Uiso 0.453(7) 1 calc R U P A 2
H11H H 0.7881 0.9664 0.1264 0.172 Uiso 0.453(7) 1 calc R U P A 2
C116 C 0.7707(16) 0.9078(19) 0.0192(14) 0.162(7) Uiso 0.453(7) 1 d D U P A 2
H11L H 0.7195 0.9461 0.0037 0.242 Uiso 0.453(7) 1 calc R U P A 2
H11M H 0.8101 0.8984 -0.0219 0.242 Uiso 0.453(7) 1 calc R U P A 2
H11N H 0.7464 0.8488 0.0345 0.242 Uiso 0.453(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F3 1.8767(15) . ?
Mg1 F1 1.8783(15) . ?
Mg1 N1 2.043(2) . ?
Mg1 N3 2.047(2) . ?
Mg1 Mg2 3.5555(10) . ?
Mg1 Mg3 3.5682(10) . ?
Mg2 F2 1.8840(18) . ?
Mg2 F1 1.8906(15) . ?
Mg2 N31 2.025(2) . ?
Mg2 N33 2.0505(19) . ?
Mg2 Mg3 3.4738(9) . ?
Mg3 F2 1.8844(18) . ?
Mg3 F3 1.8869(15) . ?
Mg3 N61 2.026(2) . ?
Mg3 N63 2.0463(19) . ?
N1 C1 1.328(3) . ?
N1 C6 1.440(3) . ?
C1 C2 1.403(4) . ?
C1 C4 1.514(3) . ?
C2 C3 1.403(4) . ?
C3 N3 1.329(3) . ?
C3 C5 1.521(3) . ?
N3 C15 1.442(3) . ?
C6 C7 1.400(4) . ?
C6 C11 1.401(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.500(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.374(5) . ?
C9 C13 1.521(4) . ?
C10 C11 1.398(4) . ?
C11 C14 1.493(4) . ?
C15 C16 1.400(4) . ?
C15 C20 1.402(3) . ?
C16 C17 1.399(4) . ?
C16 C21 1.499(3) . ?
C17 C18 1.371(4) . ?
C18 C19 1.382(4) . ?
C18 C22 1.509(4) . ?
C19 C20 1.397(4) . ?
C20 C23 1.505(4) . ?
N31 C31 1.343(3) . ?
N31 C36 1.431(3) . ?
C31 C32 1.392(3) . ?
C31 C34 1.515(3) . ?
C32 C33 1.422(4) . ?
C33 N33 1.318(3) . ?
C33 C35 1.522(3) . ?
N33 C45 1.435(3) . ?
C36 C37 1.402(3) . ?
C36 C41 1.406(3) . ?
C37 C38 1.394(3) . ?
C37 C42 1.509(3) . ?
C38 C39 1.387(4) . ?
C39 C40 1.386(4) . ?
C39 C43 1.510(4) . ?
C40 C41 1.392(3) . ?
C41 C44 1.503(4) . ?
C45 C50 1.393(4) . ?
C45 C46 1.401(3) . ?
C46 C47 1.395(4) . ?
C46 C51 1.500(4) . ?
C47 C48 1.379(4) . ?
C48 C49 1.381(4) . ?
C48 C52 1.514(4) . ?
C49 C50 1.395(4) . ?
C50 C53 1.507(4) . ?
N61 C61 1.332(3) . ?
N61 C66 1.433(3) . ?
C61 C62 1.404(3) . ?
C61 C64 1.523(3) . ?
C62 C63 1.412(4) . ?
C63 N63 1.327(4) . ?
C63 C65 1.519(3) . ?
N63 C75 1.434(3) . ?
C66 C71 1.396(3) . ?
C66 C67 1.405(4) . ?
C67 C68 1.390(4) . ?
C67 C72 1.514(4) . ?
C68 C69 1.383(4) . ?
C69 C70 1.387(4) . ?
C69 C73 1.510(4) . ?
C70 C71 1.400(3) . ?
C71 C74 1.504(3) . ?
C75 C80 1.393(4) . ?
C75 C76 1.401(4) . ?
C76 C77 1.394(4) . ?
C76 C81 1.504(4) . ?
C77 C78 1.376(4) . ?
C78 C79 1.384(4) . ?
C78 C82 1.509(4) . ?
C79 C80 1.393(4) . ?
C80 C83 1.512(4) . ?
C91 C92 1.502(6) . ?
C92 C93 1.533(6) . ?
C93 C94 1.524(7) . ?
C94 C95 1.519(8) . ?
C95 C96 1.561(10) . ?
C101 C102 1.497(12) . ?
C102 C103 1.482(13) . ?
C103 C104 1.516(11) . ?
C104 C105 1.456(11) . ?
C105 C106 1.500(14) . ?
C111 C112 1.542(15) . ?
C112 C113 1.520(16) . ?
C113 C114 1.532(15) . ?
C114 C115 1.457(15) . ?
C115 C116 1.573(16) . ?

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
F3 Mg1 F1 93.01(6) . . ?
F3 Mg1 N1 105.12(8) . . ?
F1 Mg1 N1 131.65(7) . . ?
F3 Mg1 N3 131.31(7) . . ?
F1 Mg1 N3 106.58(8) . . ?
N1 Mg1 N3 94.37(7) . . ?
F3 Mg1 Mg2 74.74(5) . . ?
F1 Mg1 Mg2 19.44(4) . . ?
N1 Mg1 Mg2 142.81(6) . . ?
N3 Mg1 Mg2 113.85(6) . . ?
F3 Mg1 Mg3 18.59(4) . . ?
F1 Mg1 Mg3 75.55(5) . . ?
N1 Mg1 Mg3 112.10(6) . . ?
N3 Mg1 Mg3 142.71(6) . . ?
Mg2 Mg1 Mg3 58.370(18) . . ?
F2 Mg2 F1 100.58(7) . . ?
F2 Mg2 N31 109.07(8) . . ?
F1 Mg2 N31 122.11(8) . . ?
F2 Mg2 N33 132.26(8) . . ?
F1 Mg2 N33 102.74(7) . . ?
N31 Mg2 N33 92.59(8) . . ?
F2 Mg2 Mg3 22.81(5) . . ?
F1 Mg2 Mg3 78.02(5) . . ?
N31 Mg2 Mg3 119.33(6) . . ?
N33 Mg2 Mg3 142.33(7) . . ?
F2 Mg2 Mg1 83.80(5) . . ?
F1 Mg2 Mg1 19.31(4) . . ?
N31 Mg2 Mg1 120.29(6) . . ?
N33 Mg2 Mg1 121.58(6) . . ?
Mg3 Mg2 Mg1 61.00(2) . . ?
F2 Mg3 F3 99.30(7) . . ?
F2 Mg3 N61 108.31(8) . . ?
F3 Mg3 N61 124.45(8) . . ?
F2 Mg3 N63 133.23(8) . . ?
F3 Mg3 N63 102.23(8) . . ?
N61 Mg3 N63 92.65(8) . . ?
F2 Mg3 Mg2 22.80(5) . . ?
F3 Mg3 Mg2 76.88(5) . . ?
N61 Mg3 Mg2 118.48(6) . . ?
N63 Mg3 Mg2 143.34(7) . . ?
F2 Mg3 Mg1 83.43(5) . . ?
F3 Mg3 Mg1 18.49(4) . . ?
N61 Mg3 Mg1 122.04(6) . . ?
N63 Mg3 Mg1 120.37(6) . . ?
Mg2 Mg3 Mg1 60.63(2) . . ?
Mg1 F1 Mg2 141.26(8) . . ?
Mg2 F2 Mg3 134.39(8) . . ?
Mg1 F3 Mg3 142.92(8) . . ?
C1 N1 C6 116.88(19) . . ?
C1 N1 Mg1 123.12(16) . . ?
C6 N1 Mg1 119.91(14) . . ?
N1 C1 C2 124.5(2) . . ?
N1 C1 C4 120.0(2) . . ?
C2 C1 C4 115.5(2) . . ?
C3 C2 C1 130.4(2) . . ?
N3 C3 C2 124.6(2) . . ?
N3 C3 C5 119.6(2) . . ?
C2 C3 C5 115.8(2) . . ?
C3 N3 C15 116.76(19) . . ?
C3 N3 Mg1 122.85(16) . . ?
C15 N3 Mg1 120.33(14) . . ?
C7 C6 C11 120.6(2) . . ?
C7 C6 N1 119.7(2) . . ?
C11 C6 N1 119.7(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12 120.2(2) . . ?
C6 C7 C12 121.7(2) . . ?
C9 C8 C7 122.4(3) . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 C13 120.9(3) . . ?
C8 C9 C13 120.9(3) . . ?
C9 C10 C11 122.0(2) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C14 120.0(2) . . ?
C6 C11 C14 121.3(2) . . ?
C16 C15 C20 120.3(2) . . ?
C16 C15 N3 120.05(19) . . ?
C20 C15 N3 119.7(2) . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 C21 120.5(2) . . ?
C15 C16 C21 121.1(2) . . ?
C18 C17 C16 122.5(2) . . ?
C17 C18 C19 118.3(2) . . ?
C17 C18 C22 121.4(3) . . ?
C19 C18 C22 120.3(3) . . ?
C18 C19 C20 121.9(2) . . ?
C19 C20 C15 118.7(2) . . ?
C19 C20 C23 120.0(2) . . ?
C15 C20 C23 121.3(2) . . ?
C31 N31 C36 118.27(19) . . ?
C31 N31 Mg2 116.80(14) . . ?
C36 N31 Mg2 124.86(15) . . ?
N31 C31 C32 123.9(2) . . ?
N31 C31 C34 119.38(19) . . ?
C32 C31 C34 116.7(2) . . ?
C31 C32 C33 128.0(2) . . ?
N33 C33 C32 124.2(2) . . ?
N33 C33 C35 120.2(2) . . ?
C32 C33 C35 115.5(2) . . ?
C33 N33 C45 118.17(19) . . ?
C33 N33 Mg2 118.17(15) . . ?
C45 N33 Mg2 123.45(17) . . ?
C37 C36 C41 120.1(2) . . ?
C37 C36 N31 119.43(19) . . ?
C41 C36 N31 120.3(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 119.9(2) . . ?
C36 C37 C42 121.3(2) . . ?
C39 C38 C37 122.1(3) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C43 121.0(3) . . ?
C38 C39 C43 120.9(3) . . ?
C39 C40 C41 122.1(2) . . ?
C40 C41 C36 118.8(2) . . ?
C40 C41 C44 120.4(2) . . ?
C36 C41 C44 120.9(2) . . ?
C50 C45 C46 120.3(2) . . ?
C50 C45 N33 119.1(2) . . ?
C46 C45 N33 120.5(2) . . ?
C47 C46 C45 118.2(2) . . ?
C47 C46 C51 120.3(2) . . ?
C45 C46 C51 121.5(2) . . ?
C48 C47 C46 122.4(2) . . ?
C47 C48 C49 118.0(2) . . ?
C47 C48 C52 120.8(3) . . ?
C49 C48 C52 121.2(3) . . ?
C48 C49 C50 121.8(3) . . ?
C45 C50 C49 119.0(2) . . ?
C45 C50 C53 120.2(2) . . ?
C49 C50 C53 120.8(3) . . ?
C61 N61 C66 118.4(2) . . ?
C61 N61 Mg3 117.29(15) . . ?
C66 N61 Mg3 124.21(16) . . ?
N61 C61 C62 124.3(2) . . ?
N61 C61 C64 119.7(2) . . ?
C62 C61 C64 116.0(2) . . ?
C61 C62 C63 127.9(3) . . ?
N63 C63 C62 123.9(2) . . ?
N63 C63 C65 120.3(2) . . ?
C62 C63 C65 115.7(3) . . ?
C63 N63 C75 118.13(19) . . ?
C63 N63 Mg3 118.93(16) . . ?
C75 N63 Mg3 122.83(17) . . ?
C71 C66 C67 120.1(2) . . ?
C71 C66 N61 120.4(2) . . ?
C67 C66 N61 119.5(2) . . ?
C68 C67 C66 118.7(2) . . ?
C68 C67 C72 120.2(3) . . ?
C66 C67 C72 121.1(2) . . ?
C69 C68 C67 122.6(3) . . ?
C68 C69 C70 117.8(2) . . ?
C68 C69 C73 121.7(3) . . ?
C70 C69 C73 120.5(3) . . ?
C69 C70 C71 121.9(2) . . ?
C66 C71 C70 118.9(2) . . ?
C66 C71 C74 121.1(2) . . ?
C70 C71 C74 120.0(2) . . ?
C80 C75 C76 120.0(2) . . ?
C80 C75 N63 118.6(2) . . ?
C76 C75 N63 121.3(2) . . ?
C77 C76 C75 118.4(3) . . ?
C77 C76 C81 120.8(2) . . ?
C75 C76 C81 120.8(2) . . ?
C78 C77 C76 122.6(2) . . ?
C77 C78 C79 117.9(2) . . ?
C77 C78 C82 122.0(3) . . ?
C79 C78 C82 120.1(3) . . ?
C78 C79 C80 121.7(3) . . ?
C75 C80 C79 119.3(3) . . ?
C75 C80 C83 120.1(3) . . ?
C79 C80 C83 120.6(3) . . ?
C91 C92 C93 111.6(4) . . ?
C94 C93 C92 114.8(4) . . ?
C95 C94 C93 114.7(5) . . ?
C94 C95 C96 110.2(6) . . ?
C103 C102 C101 118.7(11) . . ?
C102 C103 C104 115.0(9) . . ?
C105 C104 C103 117.2(9) . . ?
C104 C105 C106 119.6(10) . . ?
C113 C112 C111 118.2(15) . . ?
C112 C113 C114 115.3(15) . . ?
C115 C114 C113 117.5(14) . . ?
C114 C115 C116 111.9(14) . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_2a-hexane
_database_code_depnum_ccdc_archive 'CCDC 1575550'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C34 H33 F4 Mg N3, 0.25(C6 H14)'
_chemical_formula_sum            'C35.50 H36.50 F4 Mg N3'
_chemical_formula_weight         605.48

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'
F F 0.0727 0.0534 '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'

_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                   11.8799(7)
_cell_length_b                   16.0457(8)
_cell_length_c                   17.2413(8)
_cell_angle_alpha                83.738(4)
_cell_angle_beta                 85.661(4)
_cell_angle_gamma                88.935(4)
_cell_volume                     3257.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4018
_cell_measurement_theta_min      3.5530
_cell_measurement_theta_max      72.8160

_exptl_crystal_description       shards
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1274
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            18961
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.580
_diffrn_reflns_theta_max         73.836
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             12455
_reflns_number_gt                7949
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0947P)²] 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         12455
_refine_ls_number_parameters     822
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2005
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Mg1A Mg 0.46581(8) 0.50451(6) 0.24736(5) 0.0410(2) Uani 1 1 d . . . . .
N1A N 0.36267(19) 0.50608(13) 0.15883(14) 0.0387(5) Uani 1 1 d . . . . .
C1A C 0.3806(2) 0.46195(17) 0.09800(16) 0.0396(5) Uani 1 1 d . . . . .
C2A C 0.4654(2) 0.40074(18) 0.09191(17) 0.0447(6) Uani 1 1 d . . . . .
H2A H 0.4689 0.3740 0.0452 0.054 Uiso 1 1 calc R U . . .
C3A C 0.5458(2) 0.37309(18) 0.14467(17) 0.0434(6) Uani 1 1 d . . . . .
N3A N 0.5555(2) 0.40448(15) 0.21213(14) 0.0423(5) Uani 1 1 d . . . . .
C4A C 0.3051(3) 0.4760(2) 0.03093(18) 0.0494(7) Uani 1 1 d . . . . .
H4A H 0.2280 0.4592 0.0494 0.074 Uiso 1 1 calc R U . . .
H4B H 0.3330 0.4424 -0.0108 0.074 Uiso 1 1 calc R U . . .
H4C H 0.3054 0.5355 0.0107 0.074 Uiso 1 1 calc R U . . .
C5A C 0.6254(3) 0.3037(2) 0.1220(2) 0.0628(9) Uani 1 1 d . . . . .
H5A H 0.7009 0.3267 0.1077 0.094 Uiso 1 1 calc R U . . .
H5B H 0.5981 0.2793 0.0774 0.094 Uiso 1 1 calc R U . . .
H5C H 0.6288 0.2602 0.1664 0.094 Uiso 1 1 calc R U . . .
C6A C 0.2639(2) 0.55841(16) 0.16345(16) 0.0378(5) Uani 1 1 d . . . . .
C7A C 0.1601(2) 0.52250(16) 0.19241(16) 0.0400(6) Uani 1 1 d . . . . .
C8A C 0.0659(3) 0.57454(18) 0.19881(17) 0.0444(6) Uani 1 1 d . . . . .
H8A H -0.0046 0.5502 0.2176 0.053 Uiso 1 1 calc R U . . .
C9A C 0.0706(3) 0.66056(18) 0.17898(17) 0.0456(6) Uani 1 1 d . . . . .
C10A C 0.1744(3) 0.69458(17) 0.15092(17) 0.0462(6) Uani 1 1 d . . . . .
H10A H 0.1794 0.7534 0.1369 0.055 Uiso 1 1 calc R U . . .
C11A C 0.2708(3) 0.64554(17) 0.14275(17) 0.0426(6) Uani 1 1 d . . . . .
C12A C 0.1489(3) 0.42963(18) 0.2159(2) 0.0496(7) Uani 1 1 d . . . . .
H12A H 0.0996 0.4058 0.1811 0.074 Uiso 1 1 calc R U . . .
H12B H 0.1162 0.4199 0.2699 0.074 Uiso 1 1 calc R U . . .
H12C H 0.2235 0.4028 0.2118 0.074 Uiso 1 1 calc R U . . .
C13A C -0.0333(3) 0.7146(2) 0.1883(2) 0.0610(8) Uani 1 1 d . . . . .
H13A H -0.0532 0.7399 0.1368 0.091 Uiso 1 1 calc R U . . .
H13B H -0.0184 0.7589 0.2210 0.091 Uiso 1 1 calc R U . . .
H13C H -0.0959 0.6801 0.2133 0.091 Uiso 1 1 calc R U . . .
C14A C 0.3824(3) 0.6851(2) 0.1128(2) 0.0566(8) Uani 1 1 d . . . . .
H14A H 0.4298 0.6877 0.1566 0.085 Uiso 1 1 calc R U . . .
H14B H 0.3691 0.7419 0.0879 0.085 Uiso 1 1 calc R U . . .
H14C H 0.4208 0.6513 0.0745 0.085 Uiso 1 1 calc R U . . .
C15A C 0.6422(2) 0.37355(18) 0.26155(17) 0.0440(6) Uani 1 1 d . . . . .
C16A C 0.7464(3) 0.4134(2) 0.25369(19) 0.0515(7) Uani 1 1 d . . . . .
C17A C 0.8261(3) 0.3901(2) 0.3077(2) 0.0558(8) Uani 1 1 d . . . . .
H17A H 0.8968 0.4177 0.3026 0.067 Uiso 1 1 calc R U . . .
C18A C 0.8041(3) 0.3274(2) 0.36851(18) 0.0519(7) Uani 1 1 d . . . . .
C19A C 0.7016(3) 0.2868(2) 0.37378(18) 0.0514(7) Uani 1 1 d . . . . .
H19A H 0.6868 0.2427 0.4145 0.062 Uiso 1 1 calc R U . . .
C20A C 0.6195(3) 0.30822(18) 0.32144(18) 0.0463(6) Uani 1 1 d . . . . .
C21A C 0.7746(3) 0.4797(3) 0.1861(2) 0.0706(11) Uani 1 1 d . . . . .
H21A H 0.7208 0.4769 0.1461 0.106 Uiso 1 1 calc R U . . .
H21B H 0.8513 0.4700 0.1635 0.106 Uiso 1 1 calc R U . . .
H21C H 0.7698 0.5353 0.2049 0.106 Uiso 1 1 calc R U . . .
C22A C 0.8909(3) 0.3034(3) 0.4272(2) 0.0735(11) Uani 1 1 d . . . . .
H22A H 0.8546 0.3010 0.4804 0.110 Uiso 1 1 calc R U . . .
H22B H 0.9508 0.3453 0.4208 0.110 Uiso 1 1 calc R U . . .
H22C H 0.9235 0.2483 0.4185 0.110 Uiso 1 1 calc R U . . .
C23A C 0.5091(3) 0.2624(2) 0.3291(2) 0.0579(8) Uani 1 1 d . . . . .
H23A H 0.4485 0.3016 0.3135 0.087 Uiso 1 1 calc R U . . .
H23B H 0.4929 0.2388 0.3835 0.087 Uiso 1 1 calc R U . . .
H23C H 0.5141 0.2171 0.2951 0.087 Uiso 1 1 calc R U . . .
N31A N 0.3844(2) 0.48865(16) 0.36330(15) 0.0474(5) Uani 1 1 d . . . . .
C32A C 0.3080(3) 0.4280(2) 0.3895(2) 0.0593(8) Uani 1 1 d . . . . .
H32A H 0.2918 0.3877 0.3556 0.071 Uiso 1 1 calc R U . . .
C33A C 0.2533(3) 0.4225(3) 0.4629(2) 0.0700(10) Uani 1 1 d . . . . .
H33A H 0.1992 0.3801 0.4795 0.084 Uiso 1 1 calc R U . . .
C34A C 0.2791(4) 0.4800(3) 0.5112(2) 0.0741(10) Uani 1 1 d . . . . .
H34A H 0.2439 0.4765 0.5628 0.089 Uiso 1 1 calc R U . . .
C35A C 0.3542(3) 0.5424(3) 0.4874(2) 0.0650(9) Uani 1 1 d . . . . .
H35A H 0.3694 0.5828 0.5215 0.078 Uiso 1 1 calc R U . . .
C36A C 0.4098(3) 0.5467(2) 0.41075(19) 0.0507(7) Uani 1 1 d . . . . .
C37A C 0.4928(3) 0.6095(2) 0.3766(2) 0.0530(7) Uani 1 1 d . . . . .
C38A C 0.5328(3) 0.6703(3) 0.4199(2) 0.0657(9) Uani 1 1 d . . . . .
F38A F 0.4995(2) 0.6727(2) 0.49738(15) 0.0919(8) Uani 1 1 d . . . . .
C39A C 0.6087(3) 0.7296(3) 0.3870(3) 0.0741(11) Uani 1 1 d . . . . .
F39A F 0.6461(3) 0.7863(2) 0.4316(2) 0.1113(11) Uani 1 1 d . . . . .
C40A C 0.6473(3) 0.7317(2) 0.3097(3) 0.0637(9) Uani 1 1 d . . . . .
F40A F 0.7205(2) 0.78980(16) 0.27833(19) 0.0925(8) Uani 1 1 d . . . . .
C41A C 0.6079(3) 0.6701(2) 0.2678(2) 0.0588(8) Uani 1 1 d . . . . .
F41A F 0.6489(2) 0.67392(15) 0.19214(14) 0.0757(6) Uani 1 1 d . . . . .
C42A C 0.5343(3) 0.60901(19) 0.2966(2) 0.0510(7) Uani 1 1 d . . . . .
Mg1B Mg 0.14451(10) 0.98069(6) 0.22198(6) 0.0498(3) Uani 1 1 d . . . . .
N1B N 0.1382(2) 0.92991(14) 0.33551(14) 0.0442(5) Uani 1 1 d . . . . .
C1B C 0.1643(3) 0.97309(19) 0.39292(18) 0.0483(6) Uani 1 1 d . . . . .
C2B C 0.1834(3) 1.0603(2) 0.38387(19) 0.0527(7) Uani 1 1 d . . . . .
H2B H 0.2120 1.0819 0.4276 0.063 Uiso 1 1 calc R U . . .
C3B C 0.1663(3) 1.12000(18) 0.31945(18) 0.0466(6) Uani 1 1 d . . . . .
N3B N 0.1386(2) 1.10099(14) 0.25054(15) 0.0453(5) Uani 1 1 d . . . . .
C4B C 0.1746(4) 0.9285(2) 0.4739(2) 0.0618(9) Uani 1 1 d . . . . .
H4BA H 0.0999 0.9099 0.4965 0.093 Uiso 1 1 calc R U . . .
H4BB H 0.2057 0.9668 0.5071 0.093 Uiso 1 1 calc R U . . .
H4BC H 0.2249 0.8797 0.4706 0.093 Uiso 1 1 calc R U . . .
C5B C 0.1812(3) 1.2110(2) 0.3323(2) 0.0599(8) Uani 1 1 d . . . . .
H5BA H 0.2369 1.2370 0.2926 0.090 Uiso 1 1 calc R U . . .
H5BB H 0.2075 1.2140 0.3845 0.090 Uiso 1 1 calc R U . . .
H5BC H 0.1088 1.2409 0.3282 0.090 Uiso 1 1 calc R U . . .
C6B C 0.1089(2) 0.84335(17) 0.35385(16) 0.0409(6) Uani 1 1 d . . . . .
C7B C -0.0012(3) 0.82051(18) 0.38136(17) 0.0451(6) Uani 1 1 d . . . . .
C8B C -0.0282(3) 0.7359(2) 0.39435(18) 0.0498(7) Uani 1 1 d . . . . .
H8B H -0.1032 0.7206 0.4127 0.060 Uiso 1 1 calc R U . . .
C9B C 0.0499(3) 0.67358(18) 0.38145(17) 0.0483(7) Uani 1 1 d . . . . .
C10B C 0.1590(3) 0.69724(18) 0.35400(17) 0.0479(7) Uani 1 1 d . . . . .
H10B H 0.2135 0.6548 0.3443 0.057 Uiso 1 1 calc R U . . .
C11B C 0.1911(3) 0.78074(18) 0.34018(17) 0.0446(6) Uani 1 1 d . . . . .
C12B C -0.0896(3) 0.8869(2) 0.3970(2) 0.0597(8) Uani 1 1 d . . . . .
H12D H -0.0780 0.9084 0.4469 0.090 Uiso 1 1 calc R U . . .
H12E H -0.1649 0.8623 0.3997 0.090 Uiso 1 1 calc R U . . .
H12F H -0.0833 0.9330 0.3547 0.090 Uiso 1 1 calc R U . . .
C13B C 0.0188(4) 0.5817(2) 0.3969(2) 0.0676(10) Uani 1 1 d . . . . .
H13D H 0.0803 0.5474 0.3754 0.101 Uiso 1 1 calc R U . . .
H13E H -0.0504 0.5723 0.3717 0.101 Uiso 1 1 calc R U . . .
H13F H 0.0066 0.5660 0.4534 0.101 Uiso 1 1 calc R U . . .
C14B C 0.3107(3) 0.8033(2) 0.3114(2) 0.0600(8) Uani 1 1 d . . . . .
H14D H 0.3110 0.8367 0.2602 0.090 Uiso 1 1 calc R U . . .
H14E H 0.3554 0.7520 0.3065 0.090 Uiso 1 1 calc R U . . .
H14F H 0.3434 0.8360 0.3487 0.090 Uiso 1 1 calc R U . . .
C15B C 0.1107(3) 1.16790(17) 0.19208(18) 0.0449(6) Uani 1 1 d . . . . .
C16B C 0.1929(3) 1.20194(18) 0.13611(19) 0.0494(7) Uani 1 1 d . . . . .
C17B C 0.1603(3) 1.26395(18) 0.07863(19) 0.0541(8) Uani 1 1 d . . . . .
H17B H 0.2158 1.2863 0.0397 0.065 Uiso 1 1 calc R U . . .
C18B C 0.0507(3) 1.2941(2) 0.0759(2) 0.0594(9) Uani 1 1 d . . . . .
C19B C -0.0286(3) 1.2594(2) 0.1325(2) 0.0612(9) Uani 1 1 d . . . . .
H19B H -0.1044 1.2792 0.1317 0.073 Uiso 1 1 calc R U . . .
C20B C -0.0019(3) 1.19660(19) 0.1908(2) 0.0537(7) Uani 1 1 d . . . . .
C21B C 0.3141(3) 1.1728(2) 0.1367(2) 0.0624(9) Uani 1 1 d . . . . .
H21D H 0.3395 1.1730 0.1894 0.094 Uiso 1 1 calc R U . . .
H21E H 0.3612 1.2106 0.0998 0.094 Uiso 1 1 calc R U . . .
H21F H 0.3204 1.1158 0.1212 0.094 Uiso 1 1 calc R U . . .
C22B C 0.0193(5) 1.3633(3) 0.0143(3) 0.0875(15) Uani 1 1 d . . . . .
H22D H 0.0072 1.4158 0.0381 0.131 Uiso 1 1 calc R U . . .
H22E H -0.0502 1.3485 -0.0080 0.131 Uiso 1 1 calc R U . . .
H22F H 0.0805 1.3706 -0.0273 0.131 Uiso 1 1 calc R U . . .
C23B C -0.0923(3) 1.1607(3) 0.2505(3) 0.0723(10) Uani 1 1 d . . . . .
H23D H -0.0998 1.1006 0.2462 0.108 Uiso 1 1 calc R U . . .
H23E H -0.1643 1.1893 0.2409 0.108 Uiso 1 1 calc R U . . .
H23F H -0.0716 1.1687 0.3031 0.108 Uiso 1 1 calc R U . . .
N31B N 0.0175(3) 0.94625(17) 0.15057(17) 0.0632(8) Uani 1 1 d . . . . .
C32B C -0.0927(4) 0.9466(2) 0.1693(3) 0.0751(12) Uani 1 1 d . . . . .
H32B H -0.1187 0.9654 0.2179 0.090 Uiso 1 1 calc R U . . .
C33B C -0.1736(5) 0.9209(2) 0.1215(3) 0.0886(15) Uani 1 1 d . . . . .
H33B H -0.2522 0.9212 0.1366 0.106 Uiso 1 1 calc R U . . .
C34B C -0.1313(6) 0.8952(2) 0.0517(3) 0.098(2) Uani 1 1 d . . . . .
H34B H -0.1824 0.8780 0.0169 0.117 Uiso 1 1 calc R U . . .
C35B C -0.0180(6) 0.8935(2) 0.0306(3) 0.0898(17) Uani 1 1 d . . . . .
H35B H 0.0089 0.8743 -0.0177 0.108 Uiso 1 1 calc R U . . .
C36B C 0.0581(5) 0.92029(19) 0.08078(19) 0.0704(12) Uani 1 1 d . . . . .
C37B C 0.1842(4) 0.92005(19) 0.0662(2) 0.0698(11) Uani 1 1 d . . . . .
C38B C 0.2412(6) 0.8998(2) -0.0043(2) 0.0923(18) Uani 1 1 d . . . . .
F38B F 0.1837(4) 0.88167(19) -0.06595(15) 0.1291(15) Uani 1 1 d . . . . .
C39B C 0.3554(7) 0.9001(3) -0.0151(3) 0.106(2) Uani 1 1 d . . . . .
F39B F 0.4045(4) 0.88280(19) -0.0847(2) 0.1493(19) Uani 1 1 d . . . . .
C40B C 0.4182(5) 0.9166(2) 0.0437(3) 0.0945(18) Uani 1 1 d . . . . .
F40B F 0.5330(3) 0.91250(18) 0.0332(2) 0.1234(14) Uani 1 1 d . . . . .
C41B C 0.3653(4) 0.9381(2) 0.1132(3) 0.0757(12) Uani 1 1 d . . . . .
F41B F 0.4318(2) 0.95639(17) 0.16857(18) 0.0885(7) Uani 1 1 d . . . . .
C42B C 0.2485(4) 0.94057(19) 0.1255(2) 0.0628(9) Uani 1 1 d . . . . .
C51 C 0.389(2) 0.988(2) 0.6932(14) 0.116(7) Uiso 0.296(11) 1 d D U P A -1
H51A H 0.4167 0.9892 0.7452 0.174 Uiso 0.296(11) 1 calc R U P A -1
H51B H 0.3378 1.0349 0.6820 0.174 Uiso 0.296(11) 1 calc R U P A -1
H51C H 0.3494 0.9349 0.6917 0.174 Uiso 0.296(11) 1 calc R U P A -1
C52 C 0.4872(18) 0.993(2) 0.6333(11) 0.124(7) Uiso 0.296(11) 1 d D U P A -1
H52A H 0.5282 1.0456 0.6357 0.149 Uiso 0.296(11) 1 calc R U P A -1
H52B H 0.5399 0.9455 0.6454 0.149 Uiso 0.296(11) 1 calc R U P A -1
C53 C 0.4513(17) 0.9907(18) 0.5526(12) 0.103(6) Uiso 0.296(11) 1 d D U P A -1
H53A H 0.4178 0.9352 0.5494 0.123 Uiso 0.296(11) 1 calc R U P A -1
H53B H 0.3914 1.0336 0.5436 0.123 Uiso 0.296(11) 1 calc R U P A -1
C54 C 0.542(2) 1.005(3) 0.4891(11) 0.134(9) Uiso 0.296(11) 1 d D U P A -1
H54A H 0.6072 0.9687 0.5023 0.161 Uiso 0.296(11) 1 calc R U P A -1
H54B H 0.5668 1.0642 0.4865 0.161 Uiso 0.296(11) 1 calc R U P A -1
C55 C 0.509(3) 0.990(3) 0.4104(13) 0.163(11) Uiso 0.296(11) 1 d D U P A -1
H55A H 0.4363 1.0190 0.4004 0.196 Uiso 0.296(11) 1 calc R U P A -1
H55B H 0.4964 0.9288 0.4100 0.196 Uiso 0.296(11) 1 calc R U P A -1
C56 C 0.596(3) 1.019(3) 0.3460(15) 0.144(10) Uiso 0.296(11) 1 d D U P A -1
H56A H 0.5701 1.0068 0.2956 0.216 Uiso 0.296(11) 1 calc R U P A -1
H56B H 0.6071 1.0790 0.3454 0.216 Uiso 0.296(11) 1 calc R U P A -1
H56C H 0.6672 0.9887 0.3549 0.216 Uiso 0.296(11) 1 calc R U P A -1
C51' C 0.388(3) 0.966(2) 0.729(2) 0.133(11) Uiso 0.204(11) 1 d D U P A -2
H51D H 0.3772 0.9993 0.7734 0.199 Uiso 0.204(11) 1 calc R U P A -2
H51E H 0.3137 0.9499 0.7139 0.199 Uiso 0.204(11) 1 calc R U P A -2
H51F H 0.4329 0.9162 0.7427 0.199 Uiso 0.204(11) 1 calc R U P A -2
C52' C 0.447(4) 1.0184(19) 0.6609(16) 0.126(10) Uiso 0.204(11) 1 d D U P A -2
H52C H 0.4020 1.0696 0.6467 0.151 Uiso 0.204(11) 1 calc R U P A -2
H52D H 0.5214 1.0357 0.6755 0.151 Uiso 0.204(11) 1 calc R U P A -2
C53' C 0.463(4) 0.9682(17) 0.593(2) 0.107(8) Uiso 0.204(11) 1 d D U P A -2
H53C H 0.5206 0.9242 0.6038 0.129 Uiso 0.204(11) 1 calc R U P A -2
H53D H 0.3910 0.9399 0.5871 0.129 Uiso 0.204(11) 1 calc R U P A -2
C54' C 0.498(5) 1.019(2) 0.5174(16) 0.113(9) Uiso 0.204(11) 1 d D U P A -2
H54C H 0.5705 1.0461 0.5221 0.135 Uiso 0.204(11) 1 calc R U P A -2
H54D H 0.4406 1.0631 0.5060 0.135 Uiso 0.204(11) 1 calc R U P A -2
C55' C 0.510(5) 0.965(3) 0.451(2) 0.173(16) Uiso 0.204(11) 1 d D U P A -2
H55C H 0.4347 0.9549 0.4340 0.208 Uiso 0.204(11) 1 calc R U P A -2
H55D H 0.5436 0.9104 0.4701 0.208 Uiso 0.204(11) 1 calc R U P A -2
C56' C 0.583(4) 1.005(3) 0.383(2) 0.147(11) Uiso 0.204(11) 1 d D U P A -2
H56D H 0.5888 0.9677 0.3416 0.220 Uiso 0.204(11) 1 calc R U P A -2
H56E H 0.5496 1.0587 0.3637 0.220 Uiso 0.204(11) 1 calc R U P A -2
H56F H 0.6586 1.0142 0.3998 0.220 Uiso 0.204(11) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1A N1A 2.026(2) . ?
Mg1A N3A 2.033(3) . ?
Mg1A N31A 2.145(3) . ?
Mg1A C42A 2.158(3) . ?
N1A C1A 1.330(4) . ?
N1A C6A 1.432(4) . ?
C1A C2A 1.400(4) . ?
C1A C4A 1.511(4) . ?
C2A C3A 1.402(4) . ?
C3A N3A 1.330(4) . ?
C3A C5A 1.511(4) . ?
N3A C15A 1.433(4) . ?
C6A C7A 1.405(4) . ?
C6A C11A 1.407(4) . ?
C7A C8A 1.388(4) . ?
C7A C12A 1.506(4) . ?
C8A C9A 1.386(4) . ?
C9A C10A 1.389(5) . ?
C9A C13A 1.503(4) . ?
C10A C11A 1.384(4) . ?
C11A C14A 1.512(4) . ?
C15A C16A 1.396(4) . ?
C15A C20A 1.404(4) . ?
C16A C17A 1.395(4) . ?
C16A C21A 1.512(5) . ?
C17A C18A 1.385(5) . ?
C18A C19A 1.385(5) . ?
C18A C22A 1.515(4) . ?
C19A C20A 1.392(4) . ?
C20A C23A 1.505(4) . ?
N31A C36A 1.357(4) . ?
N31A C32A 1.360(5) . ?
C32A C33A 1.374(5) . ?
C33A C34A 1.362(6) . ?
C34A C35A 1.362(6) . ?
C35A C36A 1.427(5) . ?
C36A C37A 1.468(5) . ?
C37A C38A 1.402(5) . ?
C37A C42A 1.431(5) . ?
C38A F38A 1.368(5) . ?
C38A C39A 1.370(6) . ?
C39A F39A 1.356(4) . ?
C39A C40A 1.374(6) . ?
C40A F40A 1.329(4) . ?
C40A C41A 1.394(5) . ?
C41A F41A 1.352(4) . ?
C41A C42A 1.354(5) . ?
Mg1B N1B 2.033(3) . ?
Mg1B N3B 2.042(2) . ?
Mg1B N31B 2.135(3) . ?
Mg1B C42B 2.145(4) . ?
N1B C1B 1.327(4) . ?
N1B C6B 1.434(4) . ?
C1B C2B 1.411(4) . ?
C1B C4B 1.510(4) . ?
C2B C3B 1.410(5) . ?
C3B N3B 1.325(4) . ?
C3B C5B 1.516(4) . ?
N3B C15B 1.442(4) . ?
C6B C7B 1.399(4) . ?
C6B C11B 1.413(4) . ?
C7B C8B 1.392(4) . ?
C7B C12B 1.514(4) . ?
C8B C9B 1.376(5) . ?
C9B C10B 1.390(5) . ?
C9B C13B 1.516(4) . ?
C10B C11B 1.390(4) . ?
C11B C14B 1.507(5) . ?
C15B C16B 1.395(5) . ?
C15B C20B 1.408(5) . ?
C16B C17B 1.397(4) . ?
C16B C21B 1.505(5) . ?
C17B C18B 1.383(5) . ?
C18B C19B 1.383(6) . ?
C18B C22B 1.514(5) . ?
C19B C20B 1.393(5) . ?
C20B C23B 1.506(6) . ?
N31B C32B 1.324(6) . ?
N31B C36B 1.367(5) . ?
C32B C33B 1.408(6) . ?
C33B C34B 1.370(9) . ?
C34B C35B 1.369(9) . ?
C35B C36B 1.402(6) . ?
C36B C37B 1.500(7) . ?
C37B C42B 1.393(6) . ?
C37B C38B 1.412(6) . ?
C38B C39B 1.356(9) . ?
C38B F38B 1.365(6) . ?
C39B F39B 1.348(5) . ?
C39B C40B 1.354(9) . ?
C40B F40B 1.364(7) . ?
C40B C41B 1.385(6) . ?
C41B F41B 1.344(6) . ?
C41B C42B 1.388(7) . ?
C51 C52 1.493(10) . ?
C52 C53 1.489(10) . ?
C53 C54 1.479(10) . ?
C54 C55 1.490(10) . ?
C55 C56 1.501(10) . ?
C51' C52' 1.497(10) . ?
C52' C53' 1.493(10) . ?
C53' C54' 1.489(10) . ?
C54' C55' 1.494(10) . ?
C55' C56' 1.495(10) . ?

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
N1A Mg1A N3A 92.54(10) . . ?
N1A Mg1A N31A 115.83(10) . . ?
N3A Mg1A N31A 116.41(10) . . ?
N1A Mg1A C42A 128.74(11) . . ?
N3A Mg1A C42A 125.70(11) . . ?
N31A Mg1A C42A 79.40(12) . . ?
C1A N1A C6A 118.8(2) . . ?
C1A N1A Mg1A 124.49(18) . . ?
C6A N1A Mg1A 116.74(17) . . ?
N1A C1A C2A 124.0(3) . . ?
N1A C1A C4A 119.5(2) . . ?
C2A C1A C4A 116.4(3) . . ?
C1A C2A C3A 129.4(3) . . ?
N3A C3A C2A 123.8(3) . . ?
N3A C3A C5A 119.3(3) . . ?
C2A C3A C5A 116.9(3) . . ?
C3A N3A C15A 119.9(2) . . ?
C3A N3A Mg1A 124.59(19) . . ?
C15A N3A Mg1A 115.21(18) . . ?
C7A C6A C11A 119.8(3) . . ?
C7A C6A N1A 119.3(2) . . ?
C11A C6A N1A 120.8(2) . . ?
C8A C7A C6A 118.6(2) . . ?
C8A C7A C12A 119.8(3) . . ?
C6A C7A C12A 121.7(3) . . ?
C9A C8A C7A 122.7(3) . . ?
C8A C9A C10A 117.6(3) . . ?
C8A C9A C13A 120.7(3) . . ?
C10A C9A C13A 121.6(3) . . ?
C11A C10A C9A 122.1(3) . . ?
C10A C11A C6A 119.2(3) . . ?
C10A C11A C14A 120.5(3) . . ?
C6A C11A C14A 120.3(3) . . ?
C16A C15A C20A 120.2(3) . . ?
C16A C15A N3A 119.3(3) . . ?
C20A C15A N3A 120.3(3) . . ?
C17A C16A C15A 119.5(3) . . ?
C17A C16A C21A 120.0(3) . . ?
C15A C16A C21A 120.5(3) . . ?
C18A C17A C16A 121.2(3) . . ?
C17A C18A C19A 118.4(3) . . ?
C17A C18A C22A 120.7(3) . . ?
C19A C18A C22A 120.9(3) . . ?
C18A C19A C20A 122.3(3) . . ?
C19A C20A C15A 118.4(3) . . ?
C19A C20A C23A 120.7(3) . . ?
C15A C20A C23A 121.0(3) . . ?
C36A N31A C32A 119.8(3) . . ?
C36A N31A Mg1A 115.5(2) . . ?
C32A N31A Mg1A 124.6(2) . . ?
N31A C32A C33A 122.8(4) . . ?
C34A C33A C32A 117.7(4) . . ?
C33A C34A C35A 121.6(4) . . ?
C34A C35A C36A 119.5(4) . . ?
N31A C36A C35A 118.5(3) . . ?
N31A C36A C37A 115.4(3) . . ?
C35A C36A C37A 126.1(3) . . ?
C38A C37A C42A 118.8(3) . . ?
C38A C37A C36A 122.1(3) . . ?
C42A C37A C36A 119.1(3) . . ?
F38A C38A C39A 116.6(3) . . ?
F38A C38A C37A 121.8(4) . . ?
C39A C38A C37A 121.5(4) . . ?
F39A C39A C38A 119.3(4) . . ?
F39A C39A C40A 119.9(4) . . ?
C38A C39A C40A 120.7(3) . . ?
F40A C40A C39A 120.1(3) . . ?
F40A C40A C41A 122.9(4) . . ?
C39A C40A C41A 117.0(3) . . ?
F41A C41A C42A 119.3(3) . . ?
F41A C41A C40A 115.1(3) . . ?
C42A C41A C40A 125.6(4) . . ?
C41A C42A C37A 116.4(3) . . ?
C41A C42A Mg1A 133.2(3) . . ?
C37A C42A Mg1A 110.4(2) . . ?
N1B Mg1B N3B 93.45(11) . . ?
N1B Mg1B N31B 118.14(12) . . ?
N3B Mg1B N31B 116.70(12) . . ?
N1B Mg1B C42B 127.25(13) . . ?
N3B Mg1B C42B 123.74(12) . . ?
N31B Mg1B C42B 79.86(16) . . ?
C1B N1B C6B 118.7(2) . . ?
C1B N1B Mg1B 122.4(2) . . ?
C6B N1B Mg1B 118.85(18) . . ?
N1B C1B C2B 124.1(3) . . ?
N1B C1B C4B 119.6(3) . . ?
C2B C1B C4B 116.3(3) . . ?
C3B C2B C1B 129.5(3) . . ?
N3B C3B C2B 124.1(3) . . ?
N3B C3B C5B 119.7(3) . . ?
C2B C3B C5B 116.2(3) . . ?
C3B N3B C15B 118.9(2) . . ?
C3B N3B Mg1B 122.0(2) . . ?
C15B N3B Mg1B 118.92(19) . . ?
C7B C6B C11B 119.9(3) . . ?
C7B C6B N1B 120.6(3) . . ?
C11B C6B N1B 119.4(3) . . ?
C8B C7B C6B 119.1(3) . . ?
C8B C7B C12B 120.4(3) . . ?
C6B C7B C12B 120.5(3) . . ?
C9B C8B C7B 122.2(3) . . ?
C8B C9B C10B 118.0(3) . . ?
C8B C9B C13B 121.3(3) . . ?
C10B C9B C13B 120.7(3) . . ?
C9B C10B C11B 122.4(3) . . ?
C10B C11B C6B 118.4(3) . . ?
C10B C11B C14B 120.4(3) . . ?
C6B C11B C14B 121.2(3) . . ?
C16B C15B C20B 120.4(3) . . ?
C16B C15B N3B 120.7(3) . . ?
C20B C15B N3B 118.9(3) . . ?
C15B C16B C17B 118.4(3) . . ?
C15B C16B C21B 121.3(3) . . ?
C17B C16B C21B 120.2(3) . . ?
C18B C17B C16B 122.8(3) . . ?
C17B C18B C19B 117.3(3) . . ?
C17B C18B C22B 121.3(4) . . ?
C19B C18B C22B 121.3(4) . . ?
C18B C19B C20B 122.7(3) . . ?
C19B C20B C15B 118.3(3) . . ?
C19B C20B C23B 120.3(3) . . ?
C15B C20B C23B 121.4(3) . . ?
C32B N31B C36B 119.7(4) . . ?
C32B N31B Mg1B 125.8(3) . . ?
C36B N31B Mg1B 114.5(3) . . ?
N31B C32B C33B 124.0(5) . . ?
C34B C33B C32B 115.4(6) . . ?
C35B C34B C33B 122.2(4) . . ?
C34B C35B C36B 119.5(5) . . ?
N31B C36B C35B 119.2(5) . . ?
N31B C36B C37B 115.5(3) . . ?
C35B C36B C37B 125.3(4) . . ?
C42B C37B C38B 118.2(5) . . ?
C42B C37B C36B 118.2(3) . . ?
C38B C37B C36B 123.6(4) . . ?
C39B C38B F38B 116.7(5) . . ?
C39B C38B C37B 121.8(5) . . ?
F38B C38B C37B 121.5(6) . . ?
F39B C39B C40B 121.1(7) . . ?
F39B C39B C38B 118.8(7) . . ?
C40B C39B C38B 120.1(4) . . ?
C39B C40B F40B 119.4(5) . . ?
C39B C40B C41B 119.8(6) . . ?
F40B C40B C41B 120.8(6) . . ?
F41B C41B C40B 117.2(5) . . ?
F41B C41B C42B 121.1(4) . . ?
C40B C41B C42B 121.6(5) . . ?
C41B C42B C37B 118.4(4) . . ?
C41B C42B Mg1B 129.8(3) . . ?
C37B C42B Mg1B 111.7(3) . . ?
C53 C52 C51 112.1(13) . . ?
C54 C53 C52 115.4(13) . . ?
C53 C54 C55 114.5(14) . . ?
C54 C55 C56 112.6(14) . . ?
C53' C52' C51' 109.3(14) . . ?
C54' C53' C52' 114.0(14) . . ?
C53' C54' C55' 111.5(14) . . ?
C54' C55' C56' 112.4(16) . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_3-DIC
_database_code_depnum_ccdc_archive 'CCDC 1577209'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H84 Mg N6 Zn'
_chemical_formula_sum            'C59 H84 Mg N6 Zn'
_chemical_formula_weight         967.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   10.18598(12)
_cell_length_b                   24.1833(3)
_cell_length_c                   23.1663(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.0832(12)
_cell_angle_gamma                90
_cell_volume                     5635.01(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5466
_cell_measurement_theta_min      4.1090
_cell_measurement_theta_max      73.4360

_exptl_crystal_description       plates
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.015
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            9302
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.655
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5435
_reflns_number_gt                4744
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0471P)²+2.4616P] 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         5435
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.500000 0.22678(2) 0.250000 0.01972(9) Uani 1 2 d S T P . .
Mg1 Mg 0.500000 0.41261(3) 0.250000 0.02123(14) Uani 1 2 d S T P . .
N1 N 0.46536(12) 0.17222(5) 0.31010(5) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.45806(14) 0.11821(6) 0.29877(6) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.500000 0.09369(8) 0.250000 0.0245(4) Uani 1 2 d S T P . .
H2A H 0.500001 0.054405 0.249999 0.029 Uiso 1 2 calc R U P . .
C3 C 0.40268(19) 0.07850(7) 0.33956(7) 0.0347(4) Uani 1 1 d . . . . .
H3A H 0.383948 0.098610 0.374071 0.052 Uiso 1 1 calc R U . . .
H3B H 0.467928 0.049305 0.351732 0.052 Uiso 1 1 calc R U . . .
H3C H 0.320402 0.061921 0.319222 0.052 Uiso 1 1 calc R U . . .
C4 C 0.44915(14) 0.19165(6) 0.36732(6) 0.0217(3) Uani 1 1 d . . . . .
C5 C 0.54983(15) 0.18171(6) 0.41549(6) 0.0247(3) Uani 1 1 d . . . . .
C6 C 0.53755(16) 0.20571(7) 0.46913(7) 0.0296(3) Uani 1 1 d . . . . .
H6A H 0.603971 0.198890 0.502013 0.036 Uiso 1 1 calc R U . . .
C7 C 0.43058(16) 0.23925(7) 0.47546(7) 0.0324(3) Uani 1 1 d . . . . .
H7A H 0.425635 0.256414 0.511941 0.039 Uiso 1 1 calc R U . . .
C8 C 0.33142(16) 0.24757(7) 0.42852(7) 0.0307(3) Uani 1 1 d . . . . .
H8A H 0.257400 0.270050 0.433291 0.037 Uiso 1 1 calc R U . . .
C9 C 0.33714(15) 0.22371(6) 0.37403(6) 0.0255(3) Uani 1 1 d . . . . .
C10 C 0.67158(15) 0.14614(7) 0.41189(7) 0.0285(3) Uani 1 1 d . . . . .
H10A H 0.662421 0.130339 0.371563 0.034 Uiso 1 1 calc R U . . .
C11 C 0.79971(17) 0.18024(8) 0.42273(8) 0.0369(4) Uani 1 1 d . . . . .
H11A H 0.808328 0.197725 0.461305 0.055 Uiso 1 1 calc R U . . .
H11B H 0.796698 0.208845 0.392587 0.055 Uiso 1 1 calc R U . . .
H11C H 0.876158 0.155970 0.421238 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6815(2) 0.09785(8) 0.45551(8) 0.0429(4) Uani 1 1 d . . . . .
H12A H 0.753363 0.072950 0.448628 0.064 Uiso 1 1 calc R U . . .
H12B H 0.597243 0.077530 0.450225 0.064 Uiso 1 1 calc R U . . .
H12C H 0.700315 0.112295 0.495490 0.064 Uiso 1 1 calc R U . . .
C13 C 0.22069(16) 0.23093(7) 0.32485(7) 0.0313(3) Uani 1 1 d . . . . .
H13A H 0.249785 0.218931 0.287540 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1053(2) 0.19395(11) 0.33563(11) 0.0613(6) Uani 1 1 d . . . . .
H14A H 0.133189 0.155150 0.336197 0.092 Uiso 1 1 calc R U . . .
H14B H 0.029708 0.199501 0.304316 0.092 Uiso 1 1 calc R U . . .
H14C H 0.078930 0.203500 0.373292 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1742(2) 0.29057(9) 0.31775(11) 0.0538(5) Uani 1 1 d . . . . .
H15A H 0.138699 0.302240 0.352751 0.081 Uiso 1 1 calc R U . . .
H15B H 0.104561 0.293654 0.283508 0.081 Uiso 1 1 calc R U . . .
H15C H 0.249351 0.314300 0.312416 0.081 Uiso 1 1 calc R U . . .
N21 N 0.43366(12) 0.47171(5) 0.30272(5) 0.0243(2) Uani 1 1 d . . . . .
C21 C 0.43852(15) 0.52581(6) 0.29343(7) 0.0266(3) Uani 1 1 d . . . . .
C22 C 0.500000 0.55053(9) 0.250000 0.0300(5) Uani 1 2 d S T P . .
H22A H 0.499996 0.589810 0.249999 0.036 Uiso 1 2 calc R U P . .
C23 C 0.37461(19) 0.56527(7) 0.33160(8) 0.0374(4) Uani 1 1 d . . . . .
H23A H 0.281870 0.554439 0.331528 0.056 Uiso 1 1 calc R U . . .
H23B H 0.377641 0.602952 0.316303 0.056 Uiso 1 1 calc R U . . .
H23C H 0.422989 0.563929 0.371653 0.056 Uiso 1 1 calc R U . . .
C24 C 0.38581(15) 0.45428(6) 0.35497(6) 0.0259(3) Uani 1 1 d . . . . .
C25 C 0.25502(17) 0.43617(7) 0.35292(7) 0.0327(3) Uani 1 1 d . . . . .
C26 C 0.2149(2) 0.41744(8) 0.40455(9) 0.0417(4) Uani 1 1 d . . . . .
H26A H 0.125933 0.405190 0.403514 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3013(2) 0.41624(8) 0.45728(8) 0.0430(4) Uani 1 1 d . . . . .
C28 C 0.4291(2) 0.43532(7) 0.45828(7) 0.0376(4) Uani 1 1 d . . . . .
H28A H 0.488491 0.435435 0.494297 0.045 Uiso 1 1 calc R U . . .
C29 C 0.47417(16) 0.45450(6) 0.40803(7) 0.0297(3) Uani 1 1 d . . . . .
C30 C 0.15899(18) 0.43738(9) 0.29651(9) 0.0439(4) Uani 1 1 d . . . . .
H30A H 0.193099 0.414258 0.267451 0.066 Uiso 1 1 calc R U . . .
H30B H 0.148749 0.475491 0.282129 0.066 Uiso 1 1 calc R U . . .
H30C H 0.072542 0.423173 0.303192 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2564(3) 0.39446(11) 0.51232(10) 0.0681(8) Uani 1 1 d . . . . .
H31A H 0.184944 0.417964 0.522408 0.102 Uiso 1 1 calc R U . . .
H31B H 0.331451 0.394813 0.544487 0.102 Uiso 1 1 calc R U . . .
H31C H 0.223598 0.356528 0.505663 0.102 Uiso 1 1 calc R U . . .
C32 C 0.61410(17) 0.47533(8) 0.41050(8) 0.0369(4) Uani 1 1 d . . . . .
H32A H 0.659035 0.453836 0.383527 0.055 Uiso 1 1 calc R U . . .
H32B H 0.662296 0.471306 0.450368 0.055 Uiso 1 1 calc R U . . .
H32C H 0.612121 0.514410 0.399210 0.055 Uiso 1 1 calc R U . . .
N41 N 0.58986(12) 0.34085(5) 0.28485(5) 0.0237(2) Uani 1 1 d . . . . .
C42 C 0.500000 0.31069(8) 0.250000 0.0204(4) Uani 1 2 d S T P . .
C43 C 0.67892(15) 0.31459(6) 0.33202(7) 0.0272(3) Uani 1 1 d . . . . .
H43A H 0.685236 0.274383 0.322764 0.033 Uiso 1 1 calc R U . . .
C44 C 0.62662(17) 0.32014(7) 0.38979(7) 0.0325(3) Uani 1 1 d . . . . .
H44A H 0.622749 0.359341 0.400133 0.049 Uiso 1 1 calc R U . . .
H44B H 0.686097 0.300594 0.420493 0.049 Uiso 1 1 calc R U . . .
H44C H 0.537335 0.304074 0.385935 0.049 Uiso 1 1 calc R U . . .
C45 C 0.81809(17) 0.33979(10) 0.33820(9) 0.0449(4) Uani 1 1 d . . . . .
H45A H 0.855293 0.333258 0.302285 0.067 Uiso 1 1 calc R U . . .
H45B H 0.875424 0.322603 0.371298 0.067 Uiso 1 1 calc R U . . .
H45C H 0.812765 0.379673 0.344978 0.067 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 N1 1.9899(12) 2_655 ?
Zn1 N1 1.9899(12) . ?
Zn1 C42 2.029(2) . ?
Mg1 N21 2.0619(13) . ?
Mg1 N21 2.0620(13) 2_655 ?
Mg1 N41 2.0658(13) 2_655 ?
Mg1 N41 2.0658(13) . ?
Mg1 C42 2.465(2) . ?
N1 C1 1.3319(18) . ?
N1 C4 1.4401(17) . ?
C1 C2 1.4011(16) . ?
C1 C3 1.5173(19) . ?
C4 C9 1.408(2) . ?
C4 C5 1.412(2) . ?
C5 C6 1.395(2) . ?
C5 C10 1.522(2) . ?
C6 C7 1.385(2) . ?
C7 C8 1.377(2) . ?
C8 C9 1.398(2) . ?
C9 C13 1.519(2) . ?
C10 C11 1.531(2) . ?
C10 C12 1.537(2) . ?
C13 C15 1.519(3) . ?
C13 C14 1.529(3) . ?
N21 C21 1.3282(19) . ?
N21 C24 1.4377(18) . ?
C21 C22 1.4002(18) . ?
C21 C23 1.516(2) . ?
C24 C25 1.396(2) . ?
C24 C29 1.404(2) . ?
C25 C26 1.399(2) . ?
C25 C30 1.504(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.378(3) . ?
C27 C31 1.516(2) . ?
C28 C29 1.396(2) . ?
C29 C32 1.504(2) . ?
N41 C42 1.3372(16) . ?
N41 C43 1.4517(19) . ?
C43 C44 1.523(2) . ?
C43 C45 1.529(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N1 96.92(7) 2_655 . ?
N1 Zn1 C42 131.54(3) 2_655 . ?
N1 Zn1 C42 131.54(3) . . ?
N21 Mg1 N21 92.23(7) . 2_655 ?
N21 Mg1 N41 130.34(5) . 2_655 ?
N21 Mg1 N41 121.15(5) 2_655 2_655 ?
N21 Mg1 N41 121.14(5) . . ?
N21 Mg1 N41 130.34(5) 2_655 . ?
N41 Mg1 N41 65.72(7) 2_655 . ?
N21 Mg1 C42 133.88(4) . . ?
N21 Mg1 C42 133.88(4) 2_655 . ?
N41 Mg1 C42 32.86(3) 2_655 . ?
N41 Mg1 C42 32.86(3) . . ?
C1 N1 C4 119.37(11) . . ?
C1 N1 Zn1 121.52(9) . . ?
C4 N1 Zn1 119.10(9) . . ?
N1 C1 C2 124.02(13) . . ?
N1 C1 C3 120.84(13) . . ?
C2 C1 C3 115.14(14) . . ?
C1 C2 C1 129.91(19) . 2_655 ?
C9 C4 C5 120.43(13) . . ?
C9 C4 N1 119.60(13) . . ?
C5 C4 N1 119.83(13) . . ?
C6 C5 C4 118.50(14) . . ?
C6 C5 C10 118.18(14) . . ?
C4 C5 C10 123.31(13) . . ?
C7 C6 C5 121.39(15) . . ?
C8 C7 C6 119.56(14) . . ?
C7 C8 C9 121.53(15) . . ?
C8 C9 C4 118.50(14) . . ?
C8 C9 C13 119.40(14) . . ?
C4 C9 C13 122.05(13) . . ?
C5 C10 C11 111.57(13) . . ?
C5 C10 C12 111.28(13) . . ?
C11 C10 C12 109.59(14) . . ?
C15 C13 C9 112.55(15) . . ?
C15 C13 C14 109.79(17) . . ?
C9 C13 C14 109.86(14) . . ?
C21 N21 C24 116.84(12) . . ?
C21 N21 Mg1 124.25(10) . . ?
C24 N21 Mg1 118.81(9) . . ?
N21 C21 C22 124.70(14) . . ?
N21 C21 C23 119.68(14) . . ?
C22 C21 C23 115.63(14) . . ?
C21 C22 C21 129.5(2) 2_655 . ?
C25 C24 C29 120.49(14) . . ?
C25 C24 N21 120.79(14) . . ?
C29 C24 N21 118.70(14) . . ?
C24 C25 C26 118.59(16) . . ?
C24 C25 C30 120.65(15) . . ?
C26 C25 C30 120.76(16) . . ?
C27 C26 C25 121.90(17) . . ?
C28 C27 C26 118.29(16) . . ?
C28 C27 C31 120.8(2) . . ?
C26 C27 C31 120.89(19) . . ?
C27 C28 C29 122.08(17) . . ?
C28 C29 C24 118.62(15) . . ?
C28 C29 C32 120.90(15) . . ?
C24 C29 C32 120.47(14) . . ?
C42 N41 C43 120.18(12) . . ?
C42 N41 Mg1 90.19(9) . . ?
C43 N41 Mg1 147.92(10) . . ?
N41 C42 N41 113.90(17) 2_655 . ?
N41 C42 Zn1 123.05(9) 2_655 . ?
N41 C42 Zn1 123.05(9) . . ?
N41 C42 Mg1 56.95(9) 2_655 . ?
N41 C42 Mg1 56.95(9) . . ?
Zn1 C42 Mg1 180.0 . . ?
N41 C43 C44 111.06(13) . . ?
N41 C43 C45 110.86(13) . . ?
C44 C43 C45 109.30(14) . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_mesBDIMg-ZnBDImes
_database_code_depnum_ccdc_archive 'CCDC 1575558'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C46 H58 Mg N4 Zn'
_chemical_formula_sum            'C46 H58 Mg N4 Zn'
_chemical_formula_weight         756.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   13.4443(3)
_cell_length_b                   8.2978(2)
_cell_length_c                   19.6313(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.544(2)
_cell_angle_gamma                90
_cell_volume                     2137.77(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2984
_cell_measurement_theta_min      4.4570
_cell_measurement_theta_max      73.4540

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.194
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            6976
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.645
_diffrn_reflns_theta_max         73.877
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4100
_reflns_number_gt                3275
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0500P)²+0.7230P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00092(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4100
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.1920(19) 0.278(4) 0.6935(10) 0.0292(5) Uani 0.5 1 d . . P A 1
Zn1 Zn 0.1914(7) 0.2745(14) 0.6870(4) 0.0292(5) Uani 0.5 1 d . . P A 2
N1 N 0.04435(13) 0.3354(2) 0.65132(9) 0.0313(4) Uani 1 1 d . . . . .
C1 C -0.00551(15) 0.3134(3) 0.58570(11) 0.0324(5) Uani 1 1 d . . . . .
C2 C 0.03712(17) 0.2448(3) 0.53368(11) 0.0370(5) Uani 1 1 d . . . . .
H2A H -0.0087 0.2273 0.4901 0.044 Uiso 1 1 calc R U . . .
C3 C 0.13815(16) 0.1984(3) 0.53697(11) 0.0348(5) Uani 1 1 d . . . . .
N3 N 0.21188(13) 0.2089(2) 0.59395(9) 0.0320(4) Uani 1 1 d . . . . .
C4 C -0.11550(16) 0.3679(3) 0.56350(12) 0.0410(6) Uani 1 1 d . . . . .
H4A H -0.1565 0.3137 0.5922 0.061 Uiso 1 1 calc R U . . .
H4B H -0.1417 0.3405 0.5143 0.061 Uiso 1 1 calc R U . . .
H4C H -0.1193 0.4848 0.5696 0.061 Uiso 1 1 calc R U . . .
C5 C 0.16148(18) 0.1346(4) 0.46946(12) 0.0456(6) Uani 1 1 d . . . . .
H5A H 0.2070 0.2098 0.4527 0.068 Uiso 1 1 calc R U . . .
H5B H 0.0979 0.1239 0.4342 0.068 Uiso 1 1 calc R U . . .
H5C H 0.1945 0.0291 0.4780 0.068 Uiso 1 1 calc R U . . .
C6 C -0.00948(15) 0.4043(3) 0.69996(10) 0.0300(4) Uani 1 1 d . . . . .
C7 C -0.06861(16) 0.3056(3) 0.73332(11) 0.0326(5) Uani 1 1 d . . . . .
C8 C -0.11961(16) 0.3764(3) 0.78045(11) 0.0363(5) Uani 1 1 d . . . . .
H8A H -0.1604 0.3104 0.8030 0.044 Uiso 1 1 calc R U . . .
C9 C -0.11282(17) 0.5395(3) 0.79550(12) 0.0390(5) Uani 1 1 d . . . . .
C10 C -0.05221(18) 0.6337(3) 0.76276(12) 0.0397(5) Uani 1 1 d . . . . .
H10A H -0.0465 0.7457 0.7728 0.048 Uiso 1 1 calc R U . . .
C11 C 0.00083(16) 0.5688(3) 0.71530(11) 0.0349(5) Uani 1 1 d . . . . .
C12 C -0.0761(2) 0.1278(3) 0.71992(14) 0.0449(6) Uani 1 1 d . . . . .
H12A H -0.1037 0.1084 0.6702 0.067 Uiso 1 1 calc R U . . .
H12B H -0.1212 0.0794 0.7473 0.067 Uiso 1 1 calc R U . . .
H12C H -0.0082 0.0793 0.7336 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1697(2) 0.6109(4) 0.84678(15) 0.0572(8) Uani 1 1 d . . . . .
H13A H -0.2205 0.5335 0.8556 0.086 Uiso 1 1 calc R U . . .
H13B H -0.2040 0.7102 0.8273 0.086 Uiso 1 1 calc R U . . .
H13C H -0.1216 0.6354 0.8907 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0679(2) 0.6743(3) 0.68162(15) 0.0498(6) Uani 1 1 d . . . . .
H14A H 0.1385 0.6362 0.6948 0.075 Uiso 1 1 calc R U . . .
H14B H 0.0642 0.7858 0.6974 0.075 Uiso 1 1 calc R U . . .
H14C H 0.0446 0.6695 0.6308 0.075 Uiso 1 1 calc R U . . .
C15 C 0.31399(15) 0.1670(3) 0.58934(11) 0.0305(4) Uani 1 1 d . . . . .
C16 C 0.37819(16) 0.2861(3) 0.57296(11) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.47825(17) 0.2444(3) 0.57039(12) 0.0366(5) Uani 1 1 d . . . . .
H17A H 0.5220 0.3249 0.5587 0.044 Uiso 1 1 calc R U . . .
C18 C 0.51526(16) 0.0899(3) 0.58434(11) 0.0369(5) Uani 1 1 d . . . . .
C19 C 0.45088(17) -0.0254(3) 0.60170(12) 0.0385(5) Uani 1 1 d . . . . .
H19A H 0.4757 -0.1319 0.6116 0.046 Uiso 1 1 calc R U . . .
C20 C 0.35020(16) 0.0099(3) 0.60515(12) 0.0354(5) Uani 1 1 d . . . . .
C21 C 0.3433(2) 0.4572(3) 0.55998(15) 0.0504(6) Uani 1 1 d . . . . .
H21A H 0.2917 0.4633 0.5163 0.076 Uiso 1 1 calc R U . . .
H21B H 0.4015 0.5254 0.5565 0.076 Uiso 1 1 calc R U . . .
H21C H 0.3138 0.4947 0.5986 0.076 Uiso 1 1 calc R U . . .
C22 C 0.62396(17) 0.0488(4) 0.58169(14) 0.0493(7) Uani 1 1 d . . . . .
H22A H 0.6523 0.1348 0.5574 0.074 Uiso 1 1 calc R U . . .
H22B H 0.6252 -0.0530 0.5566 0.074 Uiso 1 1 calc R U . . .
H22C H 0.6648 0.0380 0.6293 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2825(2) -0.1174(3) 0.62566(16) 0.0515(7) Uani 1 1 d . . . . .
H23A H 0.2561 -0.0795 0.6656 0.077 Uiso 1 1 calc R U . . .
H23B H 0.3218 -0.2165 0.6385 0.077 Uiso 1 1 calc R U . . .
H23C H 0.2255 -0.1392 0.5863 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.04(2) . ?
Mg1 N3 2.11(2) . ?
Mg1 Mg1 2.42(4) 2_556 ?
Zn1 N3 1.982(8) . ?
Zn1 N1 2.013(10) . ?
Zn1 Zn1 2.628(16) 2_556 ?
N1 C1 1.329(3) . ?
N1 C6 1.436(2) . ?
C1 C2 1.396(3) . ?
C1 C4 1.517(3) . ?
C2 C3 1.400(3) . ?
C3 N3 1.327(3) . ?
C3 C5 1.521(3) . ?
N3 C15 1.438(2) . ?
C6 C11 1.399(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.498(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.384(3) . ?
C9 C13 1.511(3) . ?
C10 C11 1.398(3) . ?
C11 C14 1.509(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.401(3) . ?
C16 C21 1.500(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.381(3) . ?
C18 C22 1.512(3) . ?
C19 C20 1.401(3) . ?
C20 C23 1.506(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N3 89.7(8) . . ?
N1 Mg1 Mg1 138.6(15) . 2_556 ?
N3 Mg1 Mg1 131.6(16) . 2_556 ?
N3 Zn1 N1 94.1(3) . . ?
N3 Zn1 Zn1 133.8(6) . 2_556 ?
N1 Zn1 Zn1 132.1(5) . 2_556 ?
C1 N1 C6 118.57(17) . . ?
C1 N1 Zn1 123.6(3) . . ?
C6 N1 Zn1 117.9(3) . . ?
C1 N1 Mg1 127.1(6) . . ?
C6 N1 Mg1 114.3(6) . . ?
N1 C1 C2 124.34(19) . . ?
N1 C1 C4 119.49(18) . . ?
C2 C1 C4 116.16(19) . . ?
C1 C2 C3 128.8(2) . . ?
N3 C3 C2 124.10(19) . . ?
N3 C3 C5 119.97(19) . . ?
C2 C3 C5 115.92(19) . . ?
C3 N3 C15 118.68(17) . . ?
C3 N3 Zn1 124.6(3) . . ?
C15 N3 Zn1 116.7(3) . . ?
C3 N3 Mg1 125.3(7) . . ?
C15 N3 Mg1 116.0(7) . . ?
C11 C6 C7 120.69(19) . . ?
C11 C6 N1 119.39(19) . . ?
C7 C6 N1 119.88(19) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C12 120.5(2) . . ?
C6 C7 C12 121.2(2) . . ?
C9 C8 C7 122.3(2) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C13 121.5(2) . . ?
C8 C9 C13 120.4(2) . . ?
C9 C10 C11 122.0(2) . . ?
C10 C11 C6 118.6(2) . . ?
C10 C11 C14 120.6(2) . . ?
C6 C11 C14 120.9(2) . . ?
C16 C15 C20 120.46(19) . . ?
C16 C15 N3 119.37(19) . . ?
C20 C15 N3 120.1(2) . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 C21 121.57(19) . . ?
C17 C16 C21 119.7(2) . . ?
C18 C17 C16 122.0(2) . . ?
C19 C18 C17 118.3(2) . . ?
C19 C18 C22 121.0(2) . . ?
C17 C18 C22 120.8(2) . . ?
C18 C19 C20 122.1(2) . . ?
C19 C20 C15 118.5(2) . . ?
C19 C20 C23 120.9(2) . . ?
C15 C20 C23 120.7(2) . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1575554'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C40 H45 F4 N3 Zn, 0.5(C7 H8), 0.5(C6 H14)'
_chemical_formula_sum            'C46.50 H56 F4 N3 Zn'
_chemical_formula_weight         798.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   15.6052(4)
_cell_length_b                   24.2499(5)
_cell_length_c                   23.5838(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.230(2)
_cell_angle_gamma                90
_cell_volume                     8722.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5078
_cell_measurement_theta_min      2.7800
_cell_measurement_theta_max      27.5900

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             3376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            15428
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8797
_reflns_number_gt                6650
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0685P)²+9.6589P] 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         8797
_refine_ls_number_parameters     525
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.062
_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 0.50352(2) 0.41028(2) 0.72341(2) 0.03229(11) Uani 1 1 d . . . . .
N1 N 0.49569(14) 0.41726(8) 0.63911(9) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.42063(17) 0.40252(10) 0.60391(11) 0.0363(6) Uani 1 1 d . . . . .
C2 C 0.35465(17) 0.37252(11) 0.62150(11) 0.0380(6) Uani 1 1 d . . . . .
H2A H 0.3002 0.3716 0.5944 0.046 Uiso 1 1 calc R U . . .
C3 C 0.35637(16) 0.34334(10) 0.67334(11) 0.0352(5) Uani 1 1 d . . . . .
N3 N 0.41904(13) 0.34892(8) 0.72036(9) 0.0327(4) Uani 1 1 d . . . . .
C4 C 0.4050(2) 0.41671(13) 0.53995(12) 0.0509(7) Uani 1 1 d . . . . .
H4A H 0.4362 0.3903 0.5202 0.076 Uiso 1 1 calc R U . . .
H4B H 0.4267 0.4540 0.5354 0.076 Uiso 1 1 calc R U . . .
H4C H 0.3421 0.4150 0.5229 0.076 Uiso 1 1 calc R U . . .
C5 C 0.28165(18) 0.30350(12) 0.67221(14) 0.0488(7) Uani 1 1 d . . . . .
H5A H 0.2334 0.3225 0.6847 0.073 Uiso 1 1 calc R U . . .
H5B H 0.3019 0.2727 0.6985 0.073 Uiso 1 1 calc R U . . .
H5C H 0.2612 0.2895 0.6327 0.073 Uiso 1 1 calc R U . . .
C6 C 0.56664(17) 0.43806(12) 0.61465(11) 0.0390(6) Uani 1 1 d . . . . .
C7 C 0.58304(19) 0.49516(13) 0.61443(11) 0.0469(7) Uani 1 1 d . . . . .
C8 C 0.6556(2) 0.51333(15) 0.59353(13) 0.0577(8) Uani 1 1 d . . . . .
H8A H 0.6678 0.5517 0.5932 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7094(2) 0.47694(18) 0.57352(14) 0.0667(10) Uani 1 1 d . . . . .
H9A H 0.7584 0.4902 0.5596 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6926(2) 0.42121(17) 0.57352(14) 0.0625(9) Uani 1 1 d . . . . .
H10A H 0.7300 0.3963 0.5591 0.075 Uiso 1 1 calc R U . . .
C11 C 0.62175(19) 0.40068(13) 0.59429(12) 0.0494(7) Uani 1 1 d . . . . .
C12 C 0.5249(2) 0.53663(12) 0.63578(13) 0.0558(8) Uani 1 1 d . . . . .
H12A H 0.4794 0.5155 0.6509 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5759(3) 0.57106(16) 0.68570(17) 0.0833(13) Uani 1 1 d . . . . .
H13A H 0.6216 0.5920 0.6724 0.125 Uiso 1 1 calc R U . . .
H13B H 0.6030 0.5467 0.7176 0.125 Uiso 1 1 calc R U . . .
H13C H 0.5358 0.5966 0.6992 0.125 Uiso 1 1 calc R U . . .
C14 C 0.4766(3) 0.57465(17) 0.58714(18) 0.0793(11) Uani 1 1 d . . . . .
H14A H 0.4434 0.5522 0.5554 0.119 Uiso 1 1 calc R U . . .
H14B H 0.5194 0.5973 0.5727 0.119 Uiso 1 1 calc R U . . .
H14C H 0.4363 0.5987 0.6024 0.119 Uiso 1 1 calc R U . . .
C15 C 0.6079(2) 0.33879(14) 0.59519(15) 0.0593(8) Uani 1 1 d . . . . .
H15A H 0.5527 0.3320 0.6092 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5966(3) 0.31304(19) 0.53459(19) 0.0974(14) Uani 1 1 d . . . . .
H16A H 0.6478 0.3218 0.5184 0.146 Uiso 1 1 calc R U . . .
H16B H 0.5437 0.3280 0.5093 0.146 Uiso 1 1 calc R U . . .
H16C H 0.5911 0.2729 0.5375 0.146 Uiso 1 1 calc R U . . .
C17 C 0.6828(2) 0.31105(18) 0.63780(19) 0.0828(12) Uani 1 1 d . . . . .
H17A H 0.6857 0.3258 0.6768 0.124 Uiso 1 1 calc R U . . .
H17B H 0.7383 0.3183 0.6260 0.124 Uiso 1 1 calc R U . . .
H17C H 0.6725 0.2712 0.6379 0.124 Uiso 1 1 calc R U . . .
C18 C 0.42144(16) 0.31442(10) 0.76986(12) 0.0378(6) Uani 1 1 d . . . . .
C19 C 0.48193(17) 0.27007(11) 0.77901(13) 0.0418(6) Uani 1 1 d . . . . .
C20 C 0.4844(2) 0.23748(13) 0.82828(16) 0.0580(9) Uani 1 1 d . . . . .
H20A H 0.5224 0.2064 0.8345 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4340(2) 0.24891(13) 0.86794(15) 0.0605(9) Uani 1 1 d . . . . .
H21A H 0.4373 0.2260 0.9010 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3783(2) 0.29380(12) 0.85959(14) 0.0509(7) Uani 1 1 d . . . . .
H22A H 0.3448 0.3021 0.8878 0.061 Uiso 1 1 calc R U . . .
C23 C 0.37022(17) 0.32716(11) 0.81079(12) 0.0404(6) Uani 1 1 d . . . . .
C24 C 0.53810(18) 0.25729(12) 0.73608(15) 0.0508(7) Uani 1 1 d . . . . .
H24A H 0.5506 0.2929 0.7181 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4912(2) 0.21993(16) 0.68752(17) 0.0701(10) Uani 1 1 d . . . . .
H25A H 0.4359 0.2372 0.6681 0.105 Uiso 1 1 calc R U . . .
H25B H 0.4790 0.1843 0.7038 0.105 Uiso 1 1 calc R U . . .
H25C H 0.5285 0.2143 0.6594 0.105 Uiso 1 1 calc R U . . .
C26 C 0.6264(2) 0.23181(14) 0.76531(18) 0.0681(10) Uani 1 1 d . . . . .
H26A H 0.6168 0.1945 0.7787 0.102 Uiso 1 1 calc R U . . .
H26B H 0.6539 0.2545 0.7985 0.102 Uiso 1 1 calc R U . . .
H26C H 0.6647 0.2301 0.7374 0.102 Uiso 1 1 calc R U . . .
C27 C 0.31040(19) 0.37654(11) 0.80430(13) 0.0457(7) Uani 1 1 d . . . . .
H27A H 0.3082 0.3929 0.7651 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3466(3) 0.42019(13) 0.84990(15) 0.0635(9) Uani 1 1 d . . . . .
H28A H 0.4077 0.4283 0.8486 0.095 Uiso 1 1 calc R U . . .
H28B H 0.3438 0.4063 0.8885 0.095 Uiso 1 1 calc R U . . .
H28C H 0.3115 0.4539 0.8418 0.095 Uiso 1 1 calc R U . . .
C29 C 0.2162(2) 0.36099(14) 0.80842(16) 0.0595(8) Uani 1 1 d . . . . .
H29A H 0.2166 0.3453 0.8468 0.089 Uiso 1 1 calc R U . . .
H29B H 0.1929 0.3337 0.7784 0.089 Uiso 1 1 calc R U . . .
H29C H 0.1792 0.3940 0.8027 0.089 Uiso 1 1 calc R U . . .
N31 N 0.43511(15) 0.48116(9) 0.74522(9) 0.0385(5) Uani 1 1 d . . . . .
C32 C 0.35713(19) 0.50034(12) 0.71786(13) 0.0460(7) Uani 1 1 d . . . . .
H32 H 0.3237 0.4792 0.6871 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3231(2) 0.54947(13) 0.73228(16) 0.0603(9) Uani 1 1 d . . . . .
H33 H 0.2675 0.5623 0.7120 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3725(3) 0.57942(13) 0.77711(19) 0.0702(11) Uani 1 1 d . . . . .
H34 H 0.3514 0.6138 0.7878 0.084 Uiso 1 1 calc R U . . .
C35 C 0.4521(3) 0.55971(13) 0.80640(16) 0.0629(9) Uani 1 1 d . . . . .
H35 H 0.4855 0.5800 0.8380 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4837(2) 0.50988(11) 0.78971(12) 0.0436(7) Uani 1 1 d . . . . .
C37 C 0.56861(19) 0.48329(12) 0.81663(11) 0.0461(7) Uani 1 1 d . . . . .
C38 C 0.6259(3) 0.50403(16) 0.86622(13) 0.0648(10) Uani 1 1 d . . . . .
F38 F 0.60819(17) 0.55095(10) 0.89260(9) 0.0899(7) Uani 1 1 d . . . . .
C39 C 0.7018(3) 0.4769(2) 0.89050(14) 0.0744(12) Uani 1 1 d . . . . .
F39 F 0.75361(16) 0.49777(13) 0.93887(9) 0.1102(10) Uani 1 1 d . . . . .
C40 C 0.7244(2) 0.4292(2) 0.86662(15) 0.0719(11) Uani 1 1 d . . . . .
F40 F 0.79896(14) 0.40308(12) 0.89101(10) 0.1017(9) Uani 1 1 d . . . . .
C41 C 0.6695(2) 0.40936(15) 0.81718(13) 0.0540(8) Uani 1 1 d . . . . .
F41 F 0.69445(12) 0.36186(9) 0.79446(9) 0.0676(5) Uani 1 1 d . . . . .
C42 C 0.59245(17) 0.43494(12) 0.79153(11) 0.0416(6) Uani 1 1 d . . . . .
C51 C 0.4742(13) 0.5171(6) 1.0161(8) 0.069(5) Uiso 0.296(6) 1 d D U P A -1
H51A H 0.4555 0.5495 0.9918 0.103 Uiso 0.296(6) 1 calc R U P A -1
H51B H 0.4254 0.5039 1.0326 0.103 Uiso 0.296(6) 1 calc R U P A -1
H51C H 0.5236 0.5271 1.0475 0.103 Uiso 0.296(6) 1 calc R U P A -1
C52 C 0.5006(17) 0.4750(8) 0.9820(11) 0.112(9) Uiso 0.296(6) 1 d D U P A -1
H52A H 0.4492 0.4699 0.9497 0.134 Uiso 0.296(6) 1 calc R U P A -1
H52B H 0.5458 0.4928 0.9645 0.134 Uiso 0.296(6) 1 calc R U P A -1
C53 C 0.5322(9) 0.4218(5) 0.9945(6) 0.064(3) Uiso 0.296(6) 1 d D U P A -1
H53A H 0.4811 0.4004 1.0009 0.077 Uiso 0.296(6) 1 calc R U P A -1
H53B H 0.5725 0.4246 1.0330 0.077 Uiso 0.296(6) 1 calc R U P A -1
C54 C 0.5753(10) 0.3867(5) 0.9617(7) 0.079(4) Uiso 0.296(6) 1 d D U P A -1
H54A H 0.5343 0.3837 0.9236 0.094 Uiso 0.296(6) 1 calc R U P A -1
H54B H 0.6254 0.4088 0.9547 0.094 Uiso 0.296(6) 1 calc R U P A -1
C55 C 0.6083(13) 0.3352(6) 0.9725(7) 0.104(5) Uiso 0.296(6) 1 d D U P A -1
H55A H 0.5573 0.3120 0.9757 0.125 Uiso 0.296(6) 1 calc R U P A -1
H55B H 0.6454 0.3370 1.0121 0.125 Uiso 0.296(6) 1 calc R U P A -1
C56 C 0.6567(9) 0.3030(6) 0.9404(6) 0.068(4) Uiso 0.296(6) 1 d D U P A -1
H56A H 0.6710 0.2674 0.9597 0.102 Uiso 0.296(6) 1 calc R U P A -1
H56B H 0.6217 0.2970 0.9012 0.102 Uiso 0.296(6) 1 calc R U P A -1
H56C H 0.7110 0.3224 0.9381 0.102 Uiso 0.296(6) 1 calc R U P A -1
C51' C 0.524(2) 0.5008(10) 1.0117(14) 0.115(8) Uiso 0.204(6) 1 d D U P A -2
H51D H 0.4773 0.5107 1.0321 0.172 Uiso 0.204(6) 1 calc R U P A -2
H51E H 0.5810 0.5105 1.0360 0.172 Uiso 0.204(6) 1 calc R U P A -2
H51F H 0.5152 0.5211 0.9750 0.172 Uiso 0.204(6) 1 calc R U P A -2
C52' C 0.5209(18) 0.4441(9) 1.0007(12) 0.102(7) Uiso 0.204(6) 1 d D U P A -2
H52C H 0.5243 0.4277 1.0395 0.122 Uiso 0.204(6) 1 calc R U P A -2
H52D H 0.4597 0.4381 0.9796 0.122 Uiso 0.204(6) 1 calc R U P A -2
C53' C 0.5665(16) 0.4087(7) 0.9752(12) 0.093(7) Uiso 0.204(6) 1 d D U P A -2
H53C H 0.6277 0.4163 0.9953 0.112 Uiso 0.204(6) 1 calc R U P A -2
H53D H 0.5610 0.4249 0.9360 0.112 Uiso 0.204(6) 1 calc R U P A -2
C54' C 0.5686(14) 0.3536(9) 0.9643(13) 0.122(8) Uiso 0.204(6) 1 d D U P A -2
H54C H 0.5135 0.3459 0.9359 0.146 Uiso 0.204(6) 1 calc R U P A -2
H54D H 0.5623 0.3355 1.0008 0.146 Uiso 0.204(6) 1 calc R U P A -2
C55' C 0.6333(12) 0.3228(8) 0.9448(8) 0.072(5) Uiso 0.204(6) 1 d D U P A -2
H55C H 0.6430 0.3409 0.9091 0.087 Uiso 0.204(6) 1 calc R U P A -2
H55D H 0.6077 0.2861 0.9331 0.087 Uiso 0.204(6) 1 calc R U P A -2
C56' C 0.7183(14) 0.3135(11) 0.9814(13) 0.135(12) Uiso 0.204(6) 1 d D . P A -2
H56D H 0.7541 0.2913 0.9605 0.202 Uiso 0.204(6) 1 calc R U P A -2
H56E H 0.7472 0.3490 0.9923 0.202 Uiso 0.204(6) 1 calc R U P A -2
H56F H 0.7116 0.2938 1.0165 0.202 Uiso 0.204(6) 1 calc R U P A -2
C60 C 0.3969(12) 0.2353(8) 0.5340(10) 0.125(7) Uiso 0.295(6) 1 d D . P B -1
H60A H 0.4345 0.2030 0.5452 0.188 Uiso 0.295(6) 1 calc R U P B -1
H60B H 0.4160 0.2551 0.5027 0.188 Uiso 0.295(6) 1 calc R U P B -1
H60C H 0.4009 0.2597 0.5676 0.188 Uiso 0.295(6) 1 calc R U P B -1
C61 C 0.3078(5) 0.2176(5) 0.5144(5) 0.073(4) Uiso 0.295(6) 1 d DG U P B -1
C62 C 0.2450(7) 0.2583(3) 0.4967(6) 0.080(3) Uiso 0.295(6) 1 d DG U P B -1
H62A H 0.2614 0.2961 0.4997 0.096 Uiso 0.295(6) 1 calc R U P B -1
C63 C 0.1582(6) 0.2436(4) 0.4748(6) 0.069(4) Uiso 0.295(6) 1 d G U P B -1
H63A H 0.1153 0.2714 0.4627 0.083 Uiso 0.295(6) 1 calc R U P B -1
C64 C 0.1341(6) 0.1884(4) 0.4705(5) 0.076(4) Uiso 0.295(6) 1 d G U P B -1
H64A H 0.0748 0.1784 0.4556 0.092 Uiso 0.295(6) 1 calc R U P B -1
C65 C 0.1969(9) 0.1477(3) 0.4882(7) 0.087(5) Uiso 0.295(6) 1 d G U P B -1
H65A H 0.1804 0.1099 0.4853 0.104 Uiso 0.295(6) 1 calc R U P B -1
C66 C 0.2837(7) 0.1623(4) 0.5101(6) 0.071(4) Uiso 0.295(6) 1 d DG U P B -1
H66A H 0.3266 0.1345 0.5222 0.085 Uiso 0.295(6) 1 calc R U P B -1
C60' C 0.0993(15) 0.1647(11) 0.4671(14) 0.132(10) Uiso 0.205(6) 1 d D U P B -2
H60D H 0.0592 0.1955 0.4543 0.198 Uiso 0.205(6) 1 calc R U P B -2
H60E H 0.0961 0.1385 0.4351 0.198 Uiso 0.205(6) 1 calc R U P B -2
H60F H 0.0827 0.1461 0.5000 0.198 Uiso 0.205(6) 1 calc R U P B -2
C61' C 0.1862(9) 0.1850(6) 0.4840(8) 0.059(4) Uiso 0.205(6) 1 d DG U P B -2
C62' C 0.2543(13) 0.1482(4) 0.5037(11) 0.075(5) Uiso 0.205(6) 1 d DG U P B -2
H62B H 0.2428 0.1098 0.5041 0.090 Uiso 0.205(6) 1 calc R U P B -2
C63' C 0.3393(11) 0.1677(7) 0.5229(11) 0.089(7) Uiso 0.205(6) 1 d G U P B -2
H63B H 0.3858 0.1426 0.5363 0.107 Uiso 0.205(6) 1 calc R U P B -2
C64' C 0.3561(9) 0.2240(8) 0.5224(9) 0.100(8) Uiso 0.205(6) 1 d G U P B -2
H64B H 0.4142 0.2373 0.5355 0.119 Uiso 0.205(6) 1 calc R U P B -2
C65' C 0.2880(13) 0.2607(5) 0.5027(9) 0.093(7) Uiso 0.205(6) 1 d G U P B -2
H65B H 0.2995 0.2992 0.5023 0.112 Uiso 0.205(6) 1 calc R U P B -2
C66' C 0.2030(11) 0.2412(5) 0.4835(8) 0.073(5) Uiso 0.205(6) 1 d DG U P B -2
H66B H 0.1564 0.2664 0.4700 0.088 Uiso 0.205(6) 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 N1 1.973(2) . ?
Zn1 N3 1.979(2) . ?
Zn1 C42 1.980(3) . ?
Zn1 N31 2.143(2) . ?
N1 C1 1.333(3) . ?
N1 C6 1.443(3) . ?
C1 C2 1.394(4) . ?
C1 C4 1.516(4) . ?
C2 C3 1.408(4) . ?
C3 N3 1.321(3) . ?
C3 C5 1.510(3) . ?
N3 C18 1.430(3) . ?
C6 C11 1.403(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.510(4) . ?
C8 C9 1.369(5) . ?
C9 C10 1.377(5) . ?
C10 C11 1.393(4) . ?
C11 C15 1.517(5) . ?
C12 C13 1.523(5) . ?
C12 C14 1.539(5) . ?
C15 C17 1.527(5) . ?
C15 C16 1.535(5) . ?
C18 C23 1.412(4) . ?
C18 C19 1.417(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.505(4) . ?
C20 C21 1.373(5) . ?
C21 C22 1.381(4) . ?
C22 C23 1.390(4) . ?
C23 C27 1.506(4) . ?
C24 C25 1.521(5) . ?
C24 C26 1.534(4) . ?
C27 C28 1.529(4) . ?
C27 C29 1.540(4) . ?
N31 C32 1.335(4) . ?
N31 C36 1.351(3) . ?
C32 C33 1.376(4) . ?
C33 C34 1.376(5) . ?
C34 C35 1.373(6) . ?
C35 C36 1.393(4) . ?
C36 C37 1.489(4) . ?
C37 C42 1.399(4) . ?
C37 C38 1.406(4) . ?
C38 F38 1.353(4) . ?
C38 C39 1.369(6) . ?
C39 F39 1.349(4) . ?
C39 C40 1.365(6) . ?
C40 F40 1.343(4) . ?
C40 C41 1.379(5) . ?
C41 F41 1.362(4) . ?
C41 C42 1.374(4) . ?
C51 C52 1.414(12) . ?
C52 C53 1.389(14) . ?
C53 C54 1.413(11) . ?
C54 C55 1.355(12) . ?
C55 C56 1.411(12) . ?
C51' C52' 1.399(14) . ?
C52' C53' 1.338(13) . ?
C53' C54' 1.361(13) . ?
C54' C55' 1.409(14) . ?
C55' C56' 1.440(14) . ?
C60 C61 1.435(19) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C60' C61' 1.42(2) . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' C64' 1.3900 . ?
C64' C65' 1.3900 . ?
C65' C66' 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 97.43(9) . . ?
N1 Zn1 C42 132.44(10) . . ?
N3 Zn1 C42 127.12(10) . . ?
N1 Zn1 N31 104.21(8) . . ?
N3 Zn1 N31 104.47(8) . . ?
C42 Zn1 N31 82.08(11) . . ?
C1 N1 C6 119.5(2) . . ?
C1 N1 Zn1 117.60(17) . . ?
C6 N1 Zn1 122.93(16) . . ?
N1 C1 C2 124.2(2) . . ?
N1 C1 C4 119.6(2) . . ?
C2 C1 C4 116.2(2) . . ?
C1 C2 C3 129.9(2) . . ?
N3 C3 C2 123.5(2) . . ?
N3 C3 C5 120.8(2) . . ?
C2 C3 C5 115.7(2) . . ?
C3 N3 C18 120.8(2) . . ?
C3 N3 Zn1 118.46(17) . . ?
C18 N3 Zn1 120.54(15) . . ?
C11 C6 C7 120.6(3) . . ?
C11 C6 N1 119.3(3) . . ?
C7 C6 N1 120.0(2) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 119.8(3) . . ?
C6 C7 C12 122.1(2) . . ?
C9 C8 C7 121.3(3) . . ?
C8 C9 C10 120.1(3) . . ?
C9 C10 C11 121.1(3) . . ?
C10 C11 C6 118.7(3) . . ?
C10 C11 C15 119.0(3) . . ?
C6 C11 C15 122.4(3) . . ?
C7 C12 C13 111.8(3) . . ?
C7 C12 C14 112.6(3) . . ?
C13 C12 C14 109.9(3) . . ?
C11 C15 C17 110.7(3) . . ?
C11 C15 C16 112.2(3) . . ?
C17 C15 C16 110.8(3) . . ?
C23 C18 C19 121.2(2) . . ?
C23 C18 N3 120.6(2) . . ?
C19 C18 N3 118.0(2) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C24 121.6(3) . . ?
C18 C19 C24 121.2(2) . . ?
C21 C20 C19 122.2(3) . . ?
C20 C21 C22 119.8(3) . . ?
C21 C22 C23 121.4(3) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C27 119.5(3) . . ?
C18 C23 C27 122.2(2) . . ?
C19 C24 C25 111.9(2) . . ?
C19 C24 C26 112.1(3) . . ?
C25 C24 C26 110.0(3) . . ?
C23 C27 C28 110.5(3) . . ?
C23 C27 C29 112.2(2) . . ?
C28 C27 C29 109.9(3) . . ?
C32 N31 C36 120.0(2) . . ?
C32 N31 Zn1 127.82(19) . . ?
C36 N31 Zn1 111.95(19) . . ?
N31 C32 C33 122.8(3) . . ?
C32 C33 C34 117.7(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C36 119.8(3) . . ?
N31 C36 C35 119.5(3) . . ?
N31 C36 C37 114.2(2) . . ?
C35 C36 C37 126.3(3) . . ?
C42 C37 C38 118.2(3) . . ?
C42 C37 C36 118.4(2) . . ?
C38 C37 C36 123.4(3) . . ?
F38 C38 C39 117.0(3) . . ?
F38 C38 C37 121.8(4) . . ?
C39 C38 C37 121.1(4) . . ?
F39 C39 C40 120.3(4) . . ?
F39 C39 C38 119.0(4) . . ?
C40 C39 C38 120.7(3) . . ?
F40 C40 C39 120.0(3) . . ?
F40 C40 C41 121.6(4) . . ?
C39 C40 C41 118.4(4) . . ?
F41 C41 C42 120.4(3) . . ?
F41 C41 C40 116.7(3) . . ?
C42 C41 C40 122.9(4) . . ?
C41 C42 C37 118.6(3) . . ?
C41 C42 Zn1 128.2(2) . . ?
C37 C42 Zn1 113.1(2) . . ?
C53 C52 C51 133.1(16) . . ?
C52 C53 C54 129.2(15) . . ?
C55 C54 C53 131.3(13) . . ?
C54 C55 C56 129.3(14) . . ?
C53' C52' C51' 136(2) . . ?
C52' C53' C54' 139(2) . . ?
C53' C54' C55' 129.0(18) . . ?
C54' C55' C56' 121.3(16) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C60 117.3(7) . . ?
C66 C61 C60 122.7(7) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62' C61' C66' 120.0 . . ?
C62' C61' C60' 119.3(8) . . ?
C66' C61' C60' 120.6(8) . . ?
C63' C62' C61' 120.0 . . ?
C62' C63' C64' 120.0 . . ?
C65' C64' C63' 120.0 . . ?
C64' C65' C66' 120.0 . . ?
C65' C66' C61' 120.0 . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_3-THF
_database_code_depnum_ccdc_archive 'CCDC 1575553'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C56 H78 Mg N4 O Zn'
_chemical_formula_sum            'C56 H78 Mg N4 O Zn'
_chemical_formula_weight         912.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3877(6)
_cell_length_b                   22.4084(10)
_cell_length_c                   19.0461(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.149(4)
_cell_angle_gamma                90
_cell_volume                     5287.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5922
_cell_measurement_theta_min      2.7390
_cell_measurement_theta_max      26.9020

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            25777
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.673
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10807
_reflns_number_gt                8207
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0470P)²+3.4228P] 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         10807
_refine_ls_number_parameters     597
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.035
_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 0.32928(2) 0.63498(2) 0.21781(2) 0.02569(9) Uani 1 1 d . . . . .
Mg1 Mg 0.24818(6) 0.55560(3) 0.30888(4) 0.02557(17) Uani 1 1 d . . . . .
N1 N 0.28191(15) 0.67066(8) 0.12258(9) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.32900(19) 0.71533(10) 0.08810(11) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.4227(2) 0.74394(11) 0.11015(13) 0.0340(6) Uani 1 1 d . . . . .
H2A H 0.4445 0.7772 0.0827 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4892(2) 0.73012(11) 0.16742(13) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.46529(15) 0.68921(9) 0.21480(10) 0.0285(4) Uani 1 1 d . . . . .
C4 C 0.2806(2) 0.73706(12) 0.01932(12) 0.0372(6) Uani 1 1 d . . . . .
H4A H 0.2756 0.7036 -0.0137 0.056 Uiso 1 1 calc R U . . .
H4B H 0.3266 0.7683 -0.0006 0.056 Uiso 1 1 calc R U . . .
H4C H 0.2083 0.7532 0.0279 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5949(2) 0.76434(14) 0.17149(15) 0.0518(8) Uani 1 1 d . . . . .
H5A H 0.6153 0.7699 0.2208 0.078 Uiso 1 1 calc R U . . .
H5B H 0.5860 0.8034 0.1490 0.078 Uiso 1 1 calc R U . . .
H5C H 0.6514 0.7418 0.1473 0.078 Uiso 1 1 calc R U . . .
C6 C 0.18854(19) 0.64416(10) 0.09068(11) 0.0264(5) Uani 1 1 d . . . . .
C7 C 0.2002(2) 0.59184(11) 0.05084(12) 0.0357(6) Uani 1 1 d . . . . .
C8 C 0.1087(3) 0.56736(12) 0.01975(13) 0.0448(7) Uani 1 1 d . . . . .
H8A H 0.1156 0.5324 -0.0081 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0085(2) 0.59268(13) 0.02838(14) 0.0472(7) Uani 1 1 d . . . . .
H9A H -0.0529 0.5753 0.0064 0.057 Uiso 1 1 calc R U . . .
C10 C -0.0027(2) 0.64316(12) 0.06884(14) 0.0396(6) Uani 1 1 d . . . . .
H10A H -0.0723 0.6601 0.0751 0.048 Uiso 1 1 calc R U . . .
C11 C 0.08669(19) 0.67002(10) 0.10084(12) 0.0288(5) Uani 1 1 d . . . . .
C12 C 0.3098(3) 0.56314(14) 0.04051(16) 0.0526(8) Uani 1 1 d . . . . .
H12A H 0.3606 0.5821 0.0748 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3095(4) 0.49717(18) 0.0552(3) 0.1089(17) Uani 1 1 d . . . . .
H13A H 0.2801 0.4900 0.1022 0.163 Uiso 1 1 calc R U . . .
H13B H 0.3835 0.4818 0.0529 0.163 Uiso 1 1 calc R U . . .
H13C H 0.2647 0.4768 0.0202 0.163 Uiso 1 1 calc R U . . .
C14 C 0.3542(4) 0.5744(2) -0.0320(3) 0.1139(19) Uani 1 1 d . . . . .
H14A H 0.3081 0.5547 -0.0670 0.171 Uiso 1 1 calc R U . . .
H14B H 0.4276 0.5584 -0.0351 0.171 Uiso 1 1 calc R U . . .
H14C H 0.3556 0.6174 -0.0412 0.171 Uiso 1 1 calc R U . . .
C15 C 0.0724(2) 0.72509(11) 0.14636(13) 0.0337(6) Uani 1 1 d . . . . .
H15A H 0.1432 0.7465 0.1474 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0115(2) 0.76842(12) 0.11735(16) 0.0499(7) Uani 1 1 d . . . . .
H16A H 0.0050 0.7774 0.0682 0.075 Uiso 1 1 calc R U . . .
H16B H -0.0101 0.8054 0.1449 0.075 Uiso 1 1 calc R U . . .
H16C H -0.0833 0.7503 0.1204 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0451(3) 0.70789(13) 0.22187(14) 0.0506(7) Uani 1 1 d . . . . .
H17A H -0.0242 0.6868 0.2227 0.076 Uiso 1 1 calc R U . . .
H17B H 0.0402 0.7440 0.2507 0.076 Uiso 1 1 calc R U . . .
H17C H 0.1018 0.6818 0.2406 0.076 Uiso 1 1 calc R U . . .
C18 C 0.54159(19) 0.67571(12) 0.26907(12) 0.0339(6) Uani 1 1 d . . . . .
C19 C 0.5351(2) 0.70281(15) 0.33502(15) 0.0536(8) Uani 1 1 d D . . . .
C20 C 0.6068(3) 0.6827(2) 0.38695(16) 0.0723(11) Uani 1 1 d . . . . .
H20A H 0.6036 0.7002 0.4323 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6801(3) 0.6395(2) 0.37499(17) 0.0783(13) Uani 1 1 d . . . . .
H21A H 0.7265 0.6267 0.4118 0.094 Uiso 1 1 calc R U . . .
C22 C 0.6878(2) 0.61425(19) 0.31038(17) 0.0662(10) Uani 1 1 d . . . . .
H22A H 0.7406 0.5843 0.3023 0.079 Uiso 1 1 calc R U . . .
C23 C 0.6195(2) 0.63158(13) 0.25574(13) 0.0409(6) Uani 1 1 d . . . . .
C24 C 0.4560(4) 0.7517(2) 0.3565(3) 0.0651(13) Uani 0.800(7) 1 d D U P A 1
H24A H 0.4425 0.7443 0.4075 0.078 Uiso 0.800(7) 1 calc R U P A 1
C25 C 0.5085(7) 0.8132(3) 0.3542(5) 0.127(3) Uani 0.800(7) 1 d D U P A 1
H25A H 0.5806 0.8111 0.3754 0.191 Uiso 0.800(7) 1 calc R U P A 1
H25B H 0.5147 0.8263 0.3053 0.191 Uiso 0.800(7) 1 calc R U P A 1
H25C H 0.4641 0.8417 0.3804 0.191 Uiso 0.800(7) 1 calc R U P A 1
C26 C 0.3445(4) 0.75457(18) 0.3238(2) 0.0648(15) Uani 0.800(7) 1 d D U P A 1
H26A H 0.3111 0.7150 0.3254 0.097 Uiso 0.800(7) 1 calc R U P A 1
H26B H 0.2999 0.7830 0.3500 0.097 Uiso 0.800(7) 1 calc R U P A 1
H26C H 0.3504 0.7676 0.2749 0.097 Uiso 0.800(7) 1 calc R U P A 1
C24' C 0.4851(15) 0.7682(7) 0.3302(12) 0.086(6) Uiso 0.200(7) 1 d D U P A 2
H24B H 0.4659 0.7814 0.2816 0.103 Uiso 0.200(7) 1 calc R U P A 2
C25' C 0.5649(15) 0.8105(9) 0.3699(11) 0.058(5) Uiso 0.200(7) 1 d D U P A 2
H25D H 0.6286 0.8177 0.3407 0.087 Uiso 0.200(7) 1 calc R U P A 2
H25E H 0.5289 0.8486 0.3798 0.087 Uiso 0.200(7) 1 calc R U P A 2
H25F H 0.5872 0.7919 0.4141 0.087 Uiso 0.200(7) 1 calc R U P A 2
C26' C 0.3883(16) 0.7593(11) 0.3792(13) 0.093(6) Uiso 0.200(7) 1 d D U P A 2
H26D H 0.3355 0.7329 0.3566 0.139 Uiso 0.200(7) 1 calc R U P A 2
H26E H 0.4129 0.7412 0.4233 0.139 Uiso 0.200(7) 1 calc R U P A 2
H26F H 0.3546 0.7979 0.3890 0.139 Uiso 0.200(7) 1 calc R U P A 2
C27 C 0.6302(2) 0.60384(14) 0.18359(14) 0.0461(7) Uani 1 1 d . . . . .
H27A H 0.5877 0.6294 0.1506 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5817(4) 0.54267(18) 0.1804(2) 0.1068(18) Uani 1 1 d . . . . .
H28A H 0.6229 0.5156 0.2107 0.160 Uiso 1 1 calc R U . . .
H28B H 0.5837 0.5280 0.1319 0.160 Uiso 1 1 calc R U . . .
H28C H 0.5066 0.5443 0.1964 0.160 Uiso 1 1 calc R U . . .
C29 C 0.7455(3) 0.6044(3) 0.1578(2) 0.1170(19) Uani 1 1 d . . . . .
H29A H 0.7752 0.6448 0.1624 0.175 Uiso 1 1 calc R U . . .
H29B H 0.7473 0.5922 0.1084 0.175 Uiso 1 1 calc R U . . .
H29C H 0.7888 0.5767 0.1860 0.175 Uiso 1 1 calc R U . . .
N31 N 0.18714(15) 0.57443(9) 0.40922(9) 0.0282(4) Uani 1 1 d . . . . .
C31 C 0.1714(2) 0.53264(12) 0.45755(12) 0.0337(6) Uani 1 1 d . . . . .
C32 C 0.2037(2) 0.47319(11) 0.45013(13) 0.0382(6) Uani 1 1 d . . . . .
H32A H 0.1716 0.4459 0.4821 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2766(2) 0.44794(11) 0.40228(13) 0.0360(6) Uani 1 1 d . . . . .
N33 N 0.31556(16) 0.47607(9) 0.34595(10) 0.0308(5) Uani 1 1 d . . . . .
C34 C 0.1174(2) 0.54867(13) 0.52655(13) 0.0464(7) Uani 1 1 d . . . . .
H34A H 0.1666 0.5731 0.5549 0.070 Uiso 1 1 calc R U . . .
H34B H 0.0996 0.5121 0.5522 0.070 Uiso 1 1 calc R U . . .
H34C H 0.0511 0.5712 0.5171 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3131(3) 0.38528(12) 0.41896(16) 0.0532(8) Uani 1 1 d . . . . .
H35A H 0.3106 0.3610 0.3762 0.080 Uiso 1 1 calc R U . . .
H35B H 0.2653 0.3679 0.4544 0.080 Uiso 1 1 calc R U . . .
H35C H 0.3872 0.3863 0.4371 0.080 Uiso 1 1 calc R U . . .
C36 C 0.1683(2) 0.63536(11) 0.42961(12) 0.0307(5) Uani 1 1 d . . . . .
C37 C 0.2491(2) 0.66534(12) 0.46676(13) 0.0383(6) Uani 1 1 d . . . . .
C38 C 0.2327(3) 0.72476(13) 0.48434(14) 0.0482(7) Uani 1 1 d . . . . .
H38A H 0.2870 0.7452 0.5103 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1400(3) 0.75529(13) 0.46537(14) 0.0467(7) Uani 1 1 d . . . . .
C40 C 0.0614(2) 0.72428(12) 0.42879(13) 0.0425(7) Uani 1 1 d . . . . .
H40A H -0.0028 0.7445 0.4154 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0732(2) 0.66438(12) 0.41096(12) 0.0346(6) Uani 1 1 d . . . . .
C42 C 0.3529(2) 0.63417(14) 0.48605(17) 0.0544(8) Uani 1 1 d . . . . .
H42A H 0.3367 0.5985 0.5138 0.082 Uiso 1 1 calc R U . . .
H42B H 0.3985 0.6612 0.5137 0.082 Uiso 1 1 calc R U . . .
H42C H 0.3911 0.6225 0.4432 0.082 Uiso 1 1 calc R U . . .
C43 C 0.1250(3) 0.82047(14) 0.48345(17) 0.0674(10) Uani 1 1 d . . . . .
H43A H 0.0776 0.8392 0.4485 0.101 Uiso 1 1 calc R U . . .
H43B H 0.1953 0.8405 0.4834 0.101 Uiso 1 1 calc R U . . .
H43C H 0.0923 0.8239 0.5301 0.101 Uiso 1 1 calc R U . . .
C44 C -0.0169(2) 0.63076(13) 0.37502(15) 0.0455(7) Uani 1 1 d . . . . .
H44A H 0.0112 0.6109 0.3330 0.068 Uiso 1 1 calc R U . . .
H44B H -0.0741 0.6587 0.3615 0.068 Uiso 1 1 calc R U . . .
H44C H -0.0462 0.6008 0.4072 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4062(2) 0.44781(10) 0.31200(12) 0.0318(5) Uani 1 1 d . . . . .
C46 C 0.3912(2) 0.41204(11) 0.25287(13) 0.0386(6) Uani 1 1 d . . . . .
C47 C 0.4814(2) 0.38439(12) 0.22321(14) 0.0455(7) Uani 1 1 d . . . . .
H47A H 0.4719 0.3606 0.1824 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5833(2) 0.39043(13) 0.25091(15) 0.0476(7) Uani 1 1 d . . . . .
C49 C 0.5960(2) 0.42707(13) 0.30851(15) 0.0464(7) Uani 1 1 d . . . . .
H49A H 0.6661 0.4324 0.3278 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5093(2) 0.45654(12) 0.33933(13) 0.0379(6) Uani 1 1 d . . . . .
C51 C 0.2802(3) 0.40130(14) 0.22328(16) 0.0560(8) Uani 1 1 d . . . . .
H51A H 0.2395 0.3754 0.2552 0.084 Uiso 1 1 calc R U . . .
H51B H 0.2862 0.3820 0.1773 0.084 Uiso 1 1 calc R U . . .
H51C H 0.2425 0.4395 0.2181 0.084 Uiso 1 1 calc R U . . .
C52 C 0.6789(3) 0.35754(17) 0.21988(19) 0.0736(11) Uani 1 1 d . . . . .
H52A H 0.7248 0.3858 0.1944 0.110 Uiso 1 1 calc R U . . .
H52B H 0.6530 0.3267 0.1875 0.110 Uiso 1 1 calc R U . . .
H52C H 0.7208 0.3389 0.2577 0.110 Uiso 1 1 calc R U . . .
C53 C 0.5266(3) 0.49701(15) 0.40148(15) 0.0557(8) Uani 1 1 d . . . . .
H53A H 0.5033 0.5375 0.3895 0.084 Uiso 1 1 calc R U . . .
H53B H 0.6034 0.4974 0.4140 0.084 Uiso 1 1 calc R U . . .
H53C H 0.4844 0.4824 0.4414 0.084 Uiso 1 1 calc R U . . .
O60 O 0.10469(13) 0.51879(7) 0.26733(8) 0.0344(4) Uani 1 1 d . . . . .
C61 C 0.0387(2) 0.47503(13) 0.30345(14) 0.0467(7) Uani 1 1 d . . . . .
H61A H 0.0158 0.4905 0.3498 0.056 Uiso 1 1 calc R U . . .
H61B H 0.0799 0.4377 0.3108 0.056 Uiso 1 1 calc R U . . .
C62 C -0.0554(3) 0.4639(2) 0.2588(2) 0.0883(14) Uani 1 1 d . . . . .
H62A H -0.1178 0.4882 0.2742 0.106 Uiso 1 1 calc R U . . .
H62B H -0.0760 0.4212 0.2601 0.106 Uiso 1 1 calc R U . . .
C63 C -0.0196(3) 0.48187(16) 0.18583(18) 0.0692(10) Uani 1 1 d . . . . .
H63A H 0.0180 0.4487 0.1618 0.083 Uiso 1 1 calc R U . . .
H63B H -0.0816 0.4950 0.1568 0.083 Uiso 1 1 calc R U . . .
C64 C 0.0544(2) 0.53163(14) 0.20062(14) 0.0481(7) Uani 1 1 d . . . . .
H64A H 0.1096 0.5348 0.1633 0.058 Uiso 1 1 calc R U . . .
H64B H 0.0141 0.5697 0.2030 0.058 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 N1 2.0659(18) . ?
Zn1 N3 2.0782(19) . ?
Zn1 Mg1 2.6816(8) . ?
Mg1 N33 2.090(2) . ?
Mg1 N31 2.0999(19) . ?
Mg1 O60 2.1116(18) . ?
N1 C1 1.332(3) . ?
N1 C6 1.434(3) . ?
C1 C2 1.390(3) . ?
C1 C4 1.520(3) . ?
C2 C3 1.399(3) . ?
C3 N3 1.320(3) . ?
C3 C5 1.519(3) . ?
N3 C18 1.431(3) . ?
C6 C11 1.402(3) . ?
C6 C7 1.404(3) . ?
C7 C8 1.391(4) . ?
C7 C12 1.516(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.398(3) . ?
C11 C15 1.519(3) . ?
C12 C13 1.505(5) . ?
C12 C14 1.510(5) . ?
C15 C16 1.525(3) . ?
C15 C17 1.528(4) . ?
C18 C19 1.398(4) . ?
C18 C23 1.405(4) . ?
C19 C20 1.402(5) . ?
C19 C24 1.527(5) . ?
C19 C24' 1.594(16) . ?
C20 C21 1.346(5) . ?
C21 C22 1.359(5) . ?
C22 C23 1.395(4) . ?
C23 C27 1.514(4) . ?
C24 C26 1.516(6) . ?
C24 C25 1.525(7) . ?
C24' C26' 1.535(15) . ?
C24' C25' 1.563(15) . ?
C27 C28 1.498(5) . ?
C27 C29 1.511(4) . ?
N31 C31 1.328(3) . ?
N31 C36 1.439(3) . ?
C31 C32 1.398(4) . ?
C31 C34 1.520(3) . ?
C32 C33 1.404(4) . ?
C33 N33 1.336(3) . ?
C33 C35 1.509(4) . ?
N33 C45 1.443(3) . ?
C36 C41 1.391(3) . ?
C36 C37 1.396(3) . ?
C37 C38 1.388(4) . ?
C37 C42 1.509(4) . ?
C38 C39 1.384(4) . ?
C39 C40 1.383(4) . ?
C39 C43 1.512(4) . ?
C40 C41 1.392(4) . ?
C41 C44 1.509(4) . ?
C45 C50 1.392(4) . ?
C45 C46 1.394(3) . ?
C46 C47 1.398(4) . ?
C46 C51 1.504(4) . ?
C47 C48 1.373(4) . ?
C48 C49 1.379(4) . ?
C48 C52 1.517(4) . ?
C49 C50 1.391(4) . ?
C50 C53 1.506(4) . ?
O60 C64 1.443(3) . ?
O60 C61 1.451(3) . ?
C61 C62 1.463(4) . ?
C62 C63 1.515(5) . ?
C63 C64 1.470(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 88.73(7) . . ?
N1 Zn1 Mg1 135.94(5) . . ?
N3 Zn1 Mg1 135.30(6) . . ?
N33 Mg1 N31 90.48(8) . . ?
N33 Mg1 O60 97.39(8) . . ?
N31 Mg1 O60 96.59(8) . . ?
N33 Mg1 Zn1 129.36(6) . . ?
N31 Mg1 Zn1 126.28(6) . . ?
O60 Mg1 Zn1 109.46(5) . . ?
C1 N1 C6 117.14(18) . . ?
C1 N1 Zn1 126.85(16) . . ?
C6 N1 Zn1 116.02(13) . . ?
N1 C1 C2 124.3(2) . . ?
N1 C1 C4 119.6(2) . . ?
C2 C1 C4 116.1(2) . . ?
C1 C2 C3 128.5(2) . . ?
N3 C3 C2 123.6(2) . . ?
N3 C3 C5 120.7(2) . . ?
C2 C3 C5 115.7(2) . . ?
C3 N3 C18 119.4(2) . . ?
C3 N3 Zn1 127.44(16) . . ?
C18 N3 Zn1 112.98(14) . . ?
C11 C6 C7 120.9(2) . . ?
C11 C6 N1 119.7(2) . . ?
C7 C6 N1 119.4(2) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C12 120.5(2) . . ?
C6 C7 C12 121.2(2) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C10 119.9(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C6 118.3(2) . . ?
C10 C11 C15 120.4(2) . . ?
C6 C11 C15 121.4(2) . . ?
C13 C12 C14 109.6(3) . . ?
C13 C12 C7 113.0(3) . . ?
C14 C12 C7 112.1(3) . . ?
C11 C15 C16 113.0(2) . . ?
C11 C15 C17 111.0(2) . . ?
C16 C15 C17 110.4(2) . . ?
C19 C18 C23 120.6(2) . . ?
C19 C18 N3 121.2(2) . . ?
C23 C18 N3 118.1(2) . . ?
C18 C19 C20 117.2(3) . . ?
C18 C19 C24 126.2(3) . . ?
C20 C19 C24 116.6(3) . . ?
C18 C19 C24' 111.8(8) . . ?
C20 C19 C24' 125.5(8) . . ?
C21 C20 C19 122.5(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C23 121.0(3) . . ?
C22 C23 C18 118.5(3) . . ?
C22 C23 C27 120.5(3) . . ?
C18 C23 C27 121.0(2) . . ?
C26 C24 C25 109.8(5) . . ?
C26 C24 C19 120.3(3) . . ?
C25 C24 C19 111.5(5) . . ?
C26' C24' C25' 106.2(14) . . ?
C26' C24' C19 98.6(15) . . ?
C25' C24' C19 106.6(14) . . ?
C28 C27 C29 112.0(3) . . ?
C28 C27 C23 112.1(3) . . ?
C29 C27 C23 112.1(3) . . ?
C31 N31 C36 117.26(19) . . ?
C31 N31 Mg1 122.87(16) . . ?
C36 N31 Mg1 119.71(14) . . ?
N31 C31 C32 124.0(2) . . ?
N31 C31 C34 119.9(2) . . ?
C32 C31 C34 116.1(2) . . ?
C31 C32 C33 129.4(2) . . ?
N33 C33 C32 124.5(2) . . ?
N33 C33 C35 120.0(2) . . ?
C32 C33 C35 115.6(2) . . ?
C33 N33 C45 115.9(2) . . ?
C33 N33 Mg1 121.93(17) . . ?
C45 N33 Mg1 122.21(14) . . ?
C41 C36 C37 120.6(2) . . ?
C41 C36 N31 120.9(2) . . ?
C37 C36 N31 118.5(2) . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 C42 120.7(3) . . ?
C36 C37 C42 120.7(2) . . ?
C39 C38 C37 122.2(3) . . ?
C40 C39 C38 117.8(3) . . ?
C40 C39 C43 120.9(3) . . ?
C38 C39 C43 121.4(3) . . ?
C39 C40 C41 122.2(3) . . ?
C36 C41 C40 118.5(3) . . ?
C36 C41 C44 120.5(2) . . ?
C40 C41 C44 120.9(2) . . ?
C50 C45 C46 120.2(2) . . ?
C50 C45 N33 119.0(2) . . ?
C46 C45 N33 120.8(2) . . ?
C45 C46 C47 118.4(3) . . ?
C45 C46 C51 120.9(2) . . ?
C47 C46 C51 120.6(2) . . ?
C48 C47 C46 122.4(3) . . ?
C47 C48 C49 117.8(3) . . ?
C47 C48 C52 121.4(3) . . ?
C49 C48 C52 120.8(3) . . ?
C48 C49 C50 122.1(3) . . ?
C49 C50 C45 118.9(2) . . ?
C49 C50 C53 120.6(3) . . ?
C45 C50 C53 120.5(2) . . ?
C64 O60 C61 108.04(19) . . ?
C64 O60 Mg1 127.84(15) . . ?
C61 O60 Mg1 124.12(15) . . ?
O60 C61 C62 106.8(2) . . ?
C61 C62 C63 104.7(3) . . ?
C64 C63 C62 102.1(3) . . ?
O60 C64 C63 106.6(2) . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1575556'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C59 H85 Al Mg N4, C6 H14'
_chemical_formula_sum            'C65 H99 Al Mg N4'
_chemical_formula_weight         987.77

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'
Al Al 0.2130 0.2455 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   21.9257(3)
_cell_length_b                   15.7003(2)
_cell_length_c                   37.0659(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.8995(14)
_cell_angle_gamma                90
_cell_volume                     12638.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10070
_cell_measurement_theta_min      4.0470
_cell_measurement_theta_max      73.7180

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             4336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            19922
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         73.828
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             12130
_reflns_number_gt                10359
_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. 
  
 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. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+3.9085P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12130
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.37505(2) 0.52188(2) 0.13622(2) 0.02473(8) Uani 1 1 d . . . . .
Mg1 Mg 0.37611(2) 0.69033(2) 0.15840(2) 0.02676(9) Uani 1 1 d . . . . .
N1 N 0.29719(4) 0.45858(6) 0.13589(3) 0.0262(2) Uani 1 1 d . . . . .
C1 C 0.26005(5) 0.43771(8) 0.10576(3) 0.0296(2) Uani 1 1 d . . . . .
C2 C 0.27614(6) 0.44753(9) 0.07081(3) 0.0342(3) Uani 1 1 d . . . . .
H2A H 0.2439 0.4406 0.0511 0.041 Uiso 1 1 calc R U . . .
C3 C 0.33433(6) 0.46636(8) 0.06150(3) 0.0317(3) Uani 1 1 d . . . . .
N3 N 0.38197(4) 0.48895(6) 0.08580(3) 0.0272(2) Uani 1 1 d . . . . .
C4 C 0.19691(6) 0.40081(10) 0.10763(4) 0.0409(3) Uani 1 1 d . . . . .
H4A H 0.1970 0.3706 0.1308 0.061 Uiso 1 1 calc R U . . .
H4B H 0.1862 0.3610 0.0874 0.061 Uiso 1 1 calc R U . . .
H4C H 0.1665 0.4469 0.1059 0.061 Uiso 1 1 calc R U . . .
C5 C 0.34067(7) 0.45945(11) 0.02145(3) 0.0460(3) Uani 1 1 d . . . . .
H5A H 0.3225 0.5099 0.0086 0.069 Uiso 1 1 calc R U . . .
H5B H 0.3192 0.4083 0.0113 0.069 Uiso 1 1 calc R U . . .
H5C H 0.3844 0.4557 0.0186 0.069 Uiso 1 1 calc R U . . .
C6 C 0.27782(5) 0.43705(8) 0.17060(3) 0.0274(2) Uani 1 1 d . . . . .
C7 C 0.29663(6) 0.35866(8) 0.18688(3) 0.0322(3) Uani 1 1 d . . . . .
C8 C 0.27790(7) 0.33854(9) 0.22035(4) 0.0391(3) Uani 1 1 d . . . . .
H8A H 0.2907 0.2863 0.2319 0.047 Uiso 1 1 calc R U . . .
C9 C 0.24106(6) 0.39338(9) 0.23702(4) 0.0406(3) Uani 1 1 d . . . . .
H9A H 0.2283 0.3784 0.2597 0.049 Uiso 1 1 calc R U . . .
C10 C 0.22293(6) 0.46966(9) 0.22071(4) 0.0368(3) Uani 1 1 d . . . . .
H10A H 0.1975 0.5068 0.2323 0.044 Uiso 1 1 calc R U . . .
C11 C 0.24101(5) 0.49386(8) 0.18745(3) 0.0305(2) Uani 1 1 d . . . . .
C12 C 0.33402(7) 0.29477(9) 0.16832(4) 0.0419(3) Uani 1 1 d . . . . .
H12A H 0.3532 0.3256 0.1491 0.050 Uiso 1 1 calc R U . . .
C13 C 0.38552(8) 0.25433(11) 0.19445(5) 0.0578(4) Uani 1 1 d . . . . .
H13A H 0.4099 0.2991 0.2081 0.087 Uiso 1 1 calc R U . . .
H13B H 0.4121 0.2208 0.1806 0.087 Uiso 1 1 calc R U . . .
H13C H 0.3678 0.2171 0.2115 0.087 Uiso 1 1 calc R U . . .
C14 C 0.29209(11) 0.22515(13) 0.14964(7) 0.0825(7) Uani 1 1 d . . . . .
H14A H 0.2720 0.1949 0.1679 0.124 Uiso 1 1 calc R U . . .
H14B H 0.3167 0.1849 0.1375 0.124 Uiso 1 1 calc R U . . .
H14C H 0.2607 0.2511 0.1316 0.124 Uiso 1 1 calc R U . . .
C15 C 0.21964(6) 0.57944(9) 0.17121(4) 0.0374(3) Uani 1 1 d . . . . .
H15A H 0.2380 0.5873 0.1482 0.045 Uiso 1 1 calc R U . . .
C16 C 0.14912(7) 0.58221(12) 0.16164(5) 0.0572(4) Uani 1 1 d . . . . .
H16A H 0.1359 0.5394 0.1429 0.086 Uiso 1 1 calc R U . . .
H16B H 0.1365 0.6389 0.1524 0.086 Uiso 1 1 calc R U . . .
H16C H 0.1300 0.5701 0.1835 0.086 Uiso 1 1 calc R U . . .
C17 C 0.24147(7) 0.65284(9) 0.19686(4) 0.0454(3) Uani 1 1 d . . . . .
H17A H 0.2212 0.6493 0.2188 0.068 Uiso 1 1 calc R U . . .
H17B H 0.2311 0.7072 0.1845 0.068 Uiso 1 1 calc R U . . .
H17C H 0.2862 0.6491 0.2037 0.068 Uiso 1 1 calc R U . . .
C18 C 0.44250(5) 0.49118(8) 0.07442(3) 0.0291(2) Uani 1 1 d . . . . .
C19 C 0.46468(6) 0.56715(8) 0.06081(3) 0.0344(3) Uani 1 1 d . . . . .
C20 C 0.52402(7) 0.56656(9) 0.05085(4) 0.0428(3) Uani 1 1 d . . . . .
H20A H 0.5399 0.6171 0.0416 0.051 Uiso 1 1 calc R U . . .
C21 C 0.55975(7) 0.49396(10) 0.05429(4) 0.0451(3) Uani 1 1 d . . . . .
H21A H 0.6000 0.4950 0.0475 0.054 Uiso 1 1 calc R U . . .
C22 C 0.53724(6) 0.41977(9) 0.06756(4) 0.0403(3) Uani 1 1 d . . . . .
H22A H 0.5623 0.3701 0.0698 0.048 Uiso 1 1 calc R U . . .
C23 C 0.47825(6) 0.41657(8) 0.07778(3) 0.0330(3) Uani 1 1 d . . . . .
C24 C 0.42644(7) 0.64801(9) 0.05594(4) 0.0399(3) Uani 1 1 d . . . . .
H24A H 0.3867 0.6369 0.0654 0.048 Uiso 1 1 calc R U . . .
C25 C 0.41141(10) 0.67396(12) 0.01588(5) 0.0643(5) Uani 1 1 d . . . . .
H25A H 0.4496 0.6878 0.0062 0.096 Uiso 1 1 calc R U . . .
H25B H 0.3844 0.7240 0.0139 0.096 Uiso 1 1 calc R U . . .
H25C H 0.3906 0.6268 0.0019 0.096 Uiso 1 1 calc R U . . .
C26 C 0.45791(9) 0.72203(10) 0.07728(5) 0.0544(4) Uani 1 1 d . . . . .
H26A H 0.4673 0.7062 0.1030 0.082 Uiso 1 1 calc R U . . .
H26B H 0.4306 0.7717 0.0749 0.082 Uiso 1 1 calc R U . . .
H26C H 0.4962 0.7360 0.0677 0.082 Uiso 1 1 calc R U . . .
C27 C 0.45374(6) 0.33267(9) 0.09043(4) 0.0395(3) Uani 1 1 d . . . . .
H27A H 0.4178 0.3461 0.1034 0.047 Uiso 1 1 calc R U . . .
C28 C 0.50041(7) 0.28381(10) 0.11687(5) 0.0512(4) Uani 1 1 d . . . . .
H28A H 0.5331 0.2618 0.1039 0.077 Uiso 1 1 calc R U . . .
H28B H 0.4798 0.2362 0.1273 0.077 Uiso 1 1 calc R U . . .
H28C H 0.5183 0.3220 0.1364 0.077 Uiso 1 1 calc R U . . .
C29 C 0.43040(11) 0.27605(12) 0.05788(6) 0.0724(5) Uani 1 1 d . . . . .
H29A H 0.3986 0.3065 0.0417 0.109 Uiso 1 1 calc R U . . .
H29B H 0.4130 0.2236 0.0665 0.109 Uiso 1 1 calc R U . . .
H29C H 0.4647 0.2618 0.0446 0.109 Uiso 1 1 calc R U . . .
C30 C 0.44290(6) 0.46473(9) 0.16826(4) 0.0372(3) Uani 1 1 d . . . . .
H30A H 0.4825 0.4887 0.1638 0.056 Uiso 1 1 calc R U . . .
H30B H 0.4422 0.4035 0.1630 0.056 Uiso 1 1 calc R U . . .
H30C H 0.4376 0.4737 0.1938 0.056 Uiso 1 1 calc R U . . .
N31 N 0.34343(5) 0.81238(6) 0.14766(3) 0.0284(2) Uani 1 1 d . . . . .
C31 C 0.33113(5) 0.86184(8) 0.17536(3) 0.0297(2) Uani 1 1 d . . . . .
C32 C 0.35681(6) 0.85029(8) 0.21156(3) 0.0302(2) Uani 1 1 d . . . . .
H32A H 0.3399 0.8851 0.2287 0.036 Uiso 1 1 calc R U . . .
C33 C 0.40429(5) 0.79463(7) 0.22668(3) 0.0279(2) Uani 1 1 d . . . . .
N33 N 0.42046(4) 0.72610(6) 0.20958(3) 0.0267(2) Uani 1 1 d . . . . .
C34 C 0.28758(7) 0.93687(9) 0.16805(4) 0.0445(3) Uani 1 1 d . . . . .
H34A H 0.3090 0.9841 0.1578 0.067 Uiso 1 1 calc R U . . .
H34B H 0.2738 0.9551 0.1909 0.067 Uiso 1 1 calc R U . . .
H34C H 0.2518 0.9199 0.1507 0.067 Uiso 1 1 calc R U . . .
C35 C 0.43642(7) 0.81947(9) 0.26394(3) 0.0383(3) Uani 1 1 d . . . . .
H35A H 0.4084 0.8109 0.2821 0.057 Uiso 1 1 calc R U . . .
H35B H 0.4485 0.8796 0.2637 0.057 Uiso 1 1 calc R U . . .
H35C H 0.4732 0.7841 0.2702 0.057 Uiso 1 1 calc R U . . .
C36 C 0.33175(6) 0.84603(8) 0.11138(3) 0.0304(2) Uani 1 1 d . . . . .
C37 C 0.36990(6) 0.91124(8) 0.10080(3) 0.0353(3) Uani 1 1 d . . . . .
C38 C 0.36090(7) 0.93870(9) 0.06466(4) 0.0449(3) Uani 1 1 d . . . . .
H38A H 0.3863 0.9826 0.0573 0.054 Uiso 1 1 calc R U . . .
C39 C 0.31589(8) 0.90354(11) 0.03935(4) 0.0501(4) Uani 1 1 d . . . . .
H39A H 0.3106 0.9228 0.0148 0.060 Uiso 1 1 calc R U . . .
C40 C 0.27859(7) 0.84018(10) 0.05002(4) 0.0455(3) Uani 1 1 d . . . . .
H40A H 0.2477 0.8160 0.0325 0.055 Uiso 1 1 calc R U . . .
C41 C 0.28506(6) 0.81080(8) 0.08581(3) 0.0354(3) Uani 1 1 d . . . . .
C42 C 0.42145(7) 0.95226(9) 0.12694(4) 0.0403(3) Uani 1 1 d . . . . .
H42A H 0.4188 0.9302 0.1520 0.048 Uiso 1 1 calc R U . . .
C43 C 0.48472(8) 0.93016(13) 0.11736(6) 0.0653(5) Uani 1 1 d . . . . .
H43A H 0.4910 0.8684 0.1192 0.098 Uiso 1 1 calc R U . . .
H43B H 0.5163 0.9591 0.1343 0.098 Uiso 1 1 calc R U . . .
H43C H 0.4876 0.9487 0.0924 0.098 Uiso 1 1 calc R U . . .
C44 C 0.41510(10) 1.04879(11) 0.12776(6) 0.0712(6) Uani 1 1 d . . . . .
H44A H 0.4226 1.0725 0.1043 0.107 Uiso 1 1 calc R U . . .
H44B H 0.4452 1.0722 0.1473 0.107 Uiso 1 1 calc R U . . .
H44C H 0.3734 1.0638 0.1322 0.107 Uiso 1 1 calc R U . . .
C45 C 0.23936(7) 0.74579(10) 0.09639(4) 0.0446(3) Uani 1 1 d . . . . .
H45A H 0.2549 0.7251 0.1215 0.054 Uiso 1 1 calc R U . . .
C46 C 0.17684(9) 0.78769(15) 0.09756(7) 0.0815(6) Uani 1 1 d . . . . .
H46A H 0.1814 0.8346 0.1152 0.122 Uiso 1 1 calc R U . . .
H46B H 0.1480 0.7455 0.1049 0.122 Uiso 1 1 calc R U . . .
H46C H 0.1610 0.8099 0.0734 0.122 Uiso 1 1 calc R U . . .
C47 C 0.23183(9) 0.66901(11) 0.07128(5) 0.0628(5) Uani 1 1 d . . . . .
H47A H 0.2149 0.6873 0.0467 0.094 Uiso 1 1 calc R U . . .
H47B H 0.2037 0.6280 0.0803 0.094 Uiso 1 1 calc R U . . .
H47C H 0.2720 0.6421 0.0707 0.094 Uiso 1 1 calc R U . . .
C48 C 0.46829(5) 0.67132(8) 0.22704(3) 0.0296(2) Uani 1 1 d . . . . .
C49 C 0.45738(6) 0.61745(8) 0.25580(3) 0.0347(3) Uani 1 1 d . . . . .
C50 C 0.50426(7) 0.56162(9) 0.27012(4) 0.0449(3) Uani 1 1 d . . . . .
H50A H 0.4977 0.5248 0.2896 0.054 Uiso 1 1 calc R U . . .
C51 C 0.55952(7) 0.55880(10) 0.25670(5) 0.0504(4) Uani 1 1 d . . . . .
H51A H 0.5908 0.5206 0.2670 0.061 Uiso 1 1 calc R U . . .
C52 C 0.56959(6) 0.61135(10) 0.22833(4) 0.0465(3) Uani 1 1 d . . . . .
H52A H 0.6079 0.6086 0.2191 0.056 Uiso 1 1 calc R U . . .
C53 C 0.52475(6) 0.66848(9) 0.21287(4) 0.0360(3) Uani 1 1 d . . . . .
C54 C 0.39699(7) 0.61573(9) 0.27148(4) 0.0407(3) Uani 1 1 d . . . . .
H54A H 0.3701 0.6620 0.2595 0.049 Uiso 1 1 calc R U . . .
C55 C 0.40564(9) 0.63129(12) 0.31285(4) 0.0577(4) Uani 1 1 d . . . . .
H55A H 0.4278 0.5831 0.3253 0.087 Uiso 1 1 calc R U . . .
H55B H 0.3653 0.6370 0.3211 0.087 Uiso 1 1 calc R U . . .
H55C H 0.4294 0.6837 0.3184 0.087 Uiso 1 1 calc R U . . .
C56 C 0.36410(8) 0.53083(11) 0.26316(5) 0.0565(4) Uani 1 1 d . . . . .
H56A H 0.3572 0.5217 0.2368 0.085 Uiso 1 1 calc R U . . .
H56B H 0.3244 0.5317 0.2725 0.085 Uiso 1 1 calc R U . . .
H56C H 0.3896 0.4846 0.2749 0.085 Uiso 1 1 calc R U . . .
C57 C 0.53837(6) 0.72931(11) 0.18328(4) 0.0445(3) Uani 1 1 d . . . . .
H57A H 0.4983 0.7426 0.1680 0.053 Uiso 1 1 calc R U . . .
C58 C 0.58111(10) 0.69193(18) 0.15805(6) 0.0837(7) Uani 1 1 d . . . . .
H58A H 0.6224 0.6843 0.1716 0.125 Uiso 1 1 calc R U . . .
H58B H 0.5833 0.7308 0.1376 0.125 Uiso 1 1 calc R U . . .
H58C H 0.5651 0.6367 0.1488 0.125 Uiso 1 1 calc R U . . .
C59 C 0.56420(10) 0.81329(14) 0.20004(5) 0.0717(5) Uani 1 1 d . . . . .
H59A H 0.5349 0.8381 0.2148 0.108 Uiso 1 1 calc R U . . .
H59B H 0.5709 0.8530 0.1806 0.108 Uiso 1 1 calc R U . . .
H59C H 0.6034 0.8025 0.2155 0.108 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 N3 1.9651(10) . ?
Al1 N1 1.9739(10) . ?
Al1 C30 1.9856(13) . ?
Al1 Mg1 2.7687(5) . ?
Mg1 N31 2.0653(10) . ?
Mg1 N33 2.0862(10) . ?
N1 C1 1.3296(15) . ?
N1 C6 1.4490(14) . ?
C1 C2 1.3974(17) . ?
C1 C4 1.5111(17) . ?
C2 C3 1.3984(18) . ?
C3 N3 1.3301(16) . ?
C3 C5 1.5136(16) . ?
N3 C18 1.4471(14) . ?
C6 C11 1.4057(17) . ?
C6 C7 1.4073(17) . ?
C7 C8 1.3954(17) . ?
C7 C12 1.5188(18) . ?
C8 C9 1.383(2) . ?
C9 C10 1.375(2) . ?
C10 C11 1.3984(17) . ?
C11 C15 1.5197(18) . ?
C12 C13 1.522(2) . ?
C12 C14 1.531(2) . ?
C15 C17 1.528(2) . ?
C15 C16 1.539(2) . ?
C18 C23 1.4055(18) . ?
C18 C19 1.4073(18) . ?
C19 C20 1.4005(18) . ?
C19 C24 1.5184(19) . ?
C20 C21 1.379(2) . ?
C21 C22 1.382(2) . ?
C22 C23 1.3978(17) . ?
C23 C27 1.5208(18) . ?
C24 C26 1.517(2) . ?
C24 C25 1.531(2) . ?
C27 C28 1.523(2) . ?
C27 C29 1.529(2) . ?
N31 C31 1.3438(15) . ?
N31 C36 1.4347(15) . ?
C31 C32 1.3937(17) . ?
C31 C34 1.5172(17) . ?
C32 C33 1.4147(17) . ?
C33 N33 1.3217(15) . ?
C33 C35 1.5126(16) . ?
N33 C48 1.4394(15) . ?
C36 C41 1.4090(18) . ?
C36 C37 1.4115(18) . ?
C37 C38 1.3951(19) . ?
C37 C42 1.5264(19) . ?
C38 C39 1.380(2) . ?
C39 C40 1.380(2) . ?
C40 C41 1.3932(18) . ?
C41 C45 1.5192(19) . ?
C42 C43 1.519(2) . ?
C42 C44 1.523(2) . ?
C45 C47 1.518(2) . ?
C45 C46 1.527(3) . ?
C48 C49 1.4068(18) . ?
C48 C53 1.4104(17) . ?
C49 C50 1.3987(19) . ?
C49 C54 1.5178(19) . ?
C50 C51 1.372(2) . ?
C51 C52 1.378(2) . ?
C52 C53 1.3944(19) . ?
C53 C57 1.515(2) . ?
C54 C56 1.527(2) . ?
C54 C55 1.538(2) . ?
C57 C58 1.529(2) . ?
C57 C59 1.533(2) . ?

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
N3 Al1 N1 92.37(4) . . ?
N3 Al1 C30 107.48(5) . . ?
N1 Al1 C30 110.63(5) . . ?
N3 Al1 Mg1 122.36(3) . . ?
N1 Al1 Mg1 117.05(3) . . ?
C30 Al1 Mg1 106.21(4) . . ?
N31 Mg1 N33 91.81(4) . . ?
N31 Mg1 Al1 147.19(3) . . ?
N33 Mg1 Al1 120.73(3) . . ?
C1 N1 C6 117.89(9) . . ?
C1 N1 Al1 123.96(8) . . ?
C6 N1 Al1 118.08(7) . . ?
N1 C1 C2 123.24(11) . . ?
N1 C1 C4 121.02(11) . . ?
C2 C1 C4 115.75(11) . . ?
C1 C2 C3 127.39(11) . . ?
N3 C3 C2 123.20(10) . . ?
N3 C3 C5 120.91(11) . . ?
C2 C3 C5 115.88(11) . . ?
C3 N3 C18 118.39(9) . . ?
C3 N3 Al1 123.92(8) . . ?
C18 N3 Al1 117.68(7) . . ?
C11 C6 C7 121.11(11) . . ?
C11 C6 N1 120.18(10) . . ?
C7 C6 N1 118.71(10) . . ?
C8 C7 C6 118.32(12) . . ?
C8 C7 C12 119.76(12) . . ?
C6 C7 C12 121.87(11) . . ?
C9 C8 C7 121.17(13) . . ?
C10 C9 C8 119.79(12) . . ?
C9 C10 C11 121.62(12) . . ?
C10 C11 C6 117.97(12) . . ?
C10 C11 C15 118.69(11) . . ?
C6 C11 C15 123.34(10) . . ?
C7 C12 C13 112.75(12) . . ?
C7 C12 C14 110.38(13) . . ?
C13 C12 C14 109.68(14) . . ?
C11 C15 C17 111.54(11) . . ?
C11 C15 C16 111.20(12) . . ?
C17 C15 C16 109.93(12) . . ?
C23 C18 C19 121.48(11) . . ?
C23 C18 N3 118.46(11) . . ?
C19 C18 N3 120.05(11) . . ?
C20 C19 C18 117.91(12) . . ?
C20 C19 C24 119.46(12) . . ?
C18 C19 C24 122.61(11) . . ?
C21 C20 C19 121.18(13) . . ?
C20 C21 C22 120.23(12) . . ?
C21 C22 C23 121.06(13) . . ?
C22 C23 C18 118.13(12) . . ?
C22 C23 C27 119.61(12) . . ?
C18 C23 C27 122.20(11) . . ?
C26 C24 C19 111.98(13) . . ?
C26 C24 C25 108.88(13) . . ?
C19 C24 C25 112.30(12) . . ?
C23 C27 C28 113.57(12) . . ?
C23 C27 C29 110.75(12) . . ?
C28 C27 C29 109.71(14) . . ?
C31 N31 C36 118.33(10) . . ?
C31 N31 Mg1 119.31(8) . . ?
C36 N31 Mg1 122.33(8) . . ?
N31 C31 C32 124.30(11) . . ?
N31 C31 C34 119.98(11) . . ?
C32 C31 C34 115.72(11) . . ?
C31 C32 C33 129.77(11) . . ?
N33 C33 C32 122.97(11) . . ?
N33 C33 C35 121.72(11) . . ?
C32 C33 C35 115.31(10) . . ?
C33 N33 C48 119.84(10) . . ?
C33 N33 Mg1 122.21(8) . . ?
C48 N33 Mg1 117.89(7) . . ?
C41 C36 C37 120.08(11) . . ?
C41 C36 N31 120.37(11) . . ?
C37 C36 N31 119.42(11) . . ?
C38 C37 C36 118.68(12) . . ?
C38 C37 C42 118.28(12) . . ?
C36 C37 C42 123.02(11) . . ?
C39 C38 C37 121.52(13) . . ?
C40 C39 C38 119.35(13) . . ?
C39 C40 C41 121.66(13) . . ?
C40 C41 C36 118.70(12) . . ?
C40 C41 C45 118.93(12) . . ?
C36 C41 C45 122.28(11) . . ?
C43 C42 C44 108.73(15) . . ?
C43 C42 C37 112.05(12) . . ?
C44 C42 C37 111.77(13) . . ?
C47 C45 C41 113.28(13) . . ?
C47 C45 C46 109.71(15) . . ?
C41 C45 C46 110.15(14) . . ?
C49 C48 C53 120.82(11) . . ?
C49 C48 N33 120.72(11) . . ?
C53 C48 N33 118.30(11) . . ?
C50 C49 C48 118.15(13) . . ?
C50 C49 C54 118.55(12) . . ?
C48 C49 C54 123.29(11) . . ?
C51 C50 C49 121.48(14) . . ?
C50 C51 C52 119.95(13) . . ?
C51 C52 C53 121.39(14) . . ?
C52 C53 C48 118.21(13) . . ?
C52 C53 C57 120.33(13) . . ?
C48 C53 C57 121.35(12) . . ?
C49 C54 C56 110.55(13) . . ?
C49 C54 C55 112.60(12) . . ?
C56 C54 C55 109.28(13) . . ?
C53 C57 C58 113.53(15) . . ?
C53 C57 C59 110.33(12) . . ?
C58 C57 C59 110.78(16) . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.032


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1575555'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C58 H82 N4 Zn3'
_chemical_formula_sum            'C58 H82 N4 Zn3'
_chemical_formula_weight         1031.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7429(2)
_cell_length_b                   17.3446(4)
_cell_length_c                   13.0260(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.313(2)
_cell_angle_gamma                90
_cell_volume                     2823.07(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3542
_cell_measurement_theta_min      4.2800
_cell_measurement_theta_max      73.3840

_exptl_crystal_description       needles
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            9213
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.299
_diffrn_reflns_theta_max         73.621
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5434
_reflns_number_gt                4192
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0362P)²+0.0651P] 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         5434
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.66238(2) 0.42850(2) 0.55017(3) 0.03102(10) Uani 1 1 d . . . . .
Zn2 Zn 0.5000 0.5000 0.5000 0.03832(14) Uani 1 2 d S . P . .
N1 N 0.77877(14) 0.36003(11) 0.52519(16) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.86517(17) 0.34269(13) 0.5973(2) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.88383(18) 0.36777(14) 0.7009(2) 0.0294(5) Uani 1 1 d . . . . .
H2A H 0.9461 0.3474 0.7447 0.035 Uiso 1 1 calc R U . . .
C3 C 0.82343(18) 0.41907(14) 0.7498(2) 0.0289(5) Uani 1 1 d . . . . .
N3 N 0.73314(15) 0.44942(12) 0.70004(17) 0.0281(4) Uani 1 1 d . . . . .
C4 C 0.95176(19) 0.29333(16) 0.5650(2) 0.0358(6) Uani 1 1 d . . . . .
H4A H 0.9207 0.2443 0.5363 0.054 Uiso 1 1 calc R U . . .
H4B H 1.0084 0.2833 0.6262 0.054 Uiso 1 1 calc R U . . .
H4C H 0.9820 0.3205 0.5116 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8676(2) 0.43949(19) 0.8629(2) 0.0450(7) Uani 1 1 d . . . . .
H5A H 0.8832 0.4948 0.8685 0.068 Uiso 1 1 calc R U . . .
H5B H 0.9335 0.4103 0.8879 0.068 Uiso 1 1 calc R U . . .
H5C H 0.8147 0.4266 0.9056 0.068 Uiso 1 1 calc R U . . .
C6 C 0.77043(17) 0.33178(14) 0.42050(19) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.72517(19) 0.25890(15) 0.3935(2) 0.0315(5) Uani 1 1 d . . . . .
C8 C 0.7133(2) 0.23460(17) 0.2901(2) 0.0407(6) Uani 1 1 d . . . . .
H8A H 0.6830 0.1854 0.2709 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7446(2) 0.2805(2) 0.2149(2) 0.0467(7) Uani 1 1 d . . . . .
H9A H 0.7360 0.2628 0.1446 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7886(2) 0.3523(2) 0.2425(2) 0.0444(7) Uani 1 1 d . . . . .
H10A H 0.8097 0.3839 0.1904 0.053 Uiso 1 1 calc R U . . .
C11 C 0.80253(19) 0.37912(16) 0.3448(2) 0.0351(6) Uani 1 1 d . . . . .
C12 C 0.6875(2) 0.20907(16) 0.4750(2) 0.0388(6) Uani 1 1 d . . . . .
H12A H 0.7305 0.2235 0.5450 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5697(2) 0.2276(2) 0.4757(3) 0.0503(7) Uani 1 1 d . . . . .
H13A H 0.5262 0.2175 0.4063 0.075 Uiso 1 1 calc R U . . .
H13B H 0.5631 0.2820 0.4937 0.075 Uiso 1 1 calc R U . . .
H13C H 0.5448 0.1952 0.5277 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7026(3) 0.12284(18) 0.4597(3) 0.0612(9) Uani 1 1 d . . . . .
H14A H 0.6564 0.1061 0.3943 0.092 Uiso 1 1 calc R U . . .
H14B H 0.6838 0.0944 0.5185 0.092 Uiso 1 1 calc R U . . .
H14C H 0.7775 0.1126 0.4564 0.092 Uiso 1 1 calc R U . . .
C15 C 0.8495(3) 0.45819(18) 0.3732(3) 0.0484(7) Uani 1 1 d . . . . .
H15A H 0.8587 0.4638 0.4508 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9598(4) 0.4670(3) 0.3456(5) 0.0915(16) Uani 1 1 d . . . . .
H16A H 0.9538 0.4613 0.2698 0.137 Uiso 1 1 calc R U . . .
H16B H 1.0079 0.4272 0.3819 0.137 Uiso 1 1 calc R U . . .
H16C H 0.9887 0.5181 0.3674 0.137 Uiso 1 1 calc R U . . .
C17 C 0.7738(4) 0.5221(2) 0.3233(4) 0.0786(12) Uani 1 1 d . . . . .
H17A H 0.7637 0.5187 0.2469 0.118 Uiso 1 1 calc R U . . .
H17B H 0.8046 0.5724 0.3466 0.118 Uiso 1 1 calc R U . . .
H17C H 0.7046 0.5162 0.3445 0.118 Uiso 1 1 calc R U . . .
C18 C 0.67039(18) 0.50170(14) 0.74869(19) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.67356(19) 0.58105(15) 0.7270(2) 0.0327(5) Uani 1 1 d . . . . .
C20 C 0.5997(2) 0.62944(16) 0.7612(3) 0.0418(6) Uani 1 1 d . . . . .
H20A H 0.6011 0.6832 0.7476 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5245(2) 0.60025(18) 0.8145(3) 0.0459(7) Uani 1 1 d . . . . .
H21A H 0.4738 0.6337 0.8359 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5235(2) 0.52244(17) 0.8366(3) 0.0422(7) Uani 1 1 d . . . . .
H22A H 0.4728 0.5031 0.8748 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5951(2) 0.47152(15) 0.8042(2) 0.0332(5) Uani 1 1 d . . . . .
C24 C 0.7551(2) 0.61481(16) 0.6682(2) 0.0404(6) Uani 1 1 d . . . . .
H24A H 0.7950 0.5709 0.6441 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8361(3) 0.6651(2) 0.7401(3) 0.0664(11) Uani 1 1 d . . . . .
H25A H 0.7992 0.7090 0.7644 0.100 Uiso 1 1 calc R U . . .
H25B H 0.8899 0.6839 0.7017 0.100 Uiso 1 1 calc R U . . .
H25C H 0.8713 0.6346 0.8005 0.100 Uiso 1 1 calc R U . . .
C26 C 0.7035(3) 0.6602(3) 0.5723(3) 0.0713(11) Uani 1 1 d . . . . .
H26A H 0.6487 0.6285 0.5285 0.107 Uiso 1 1 calc R U . . .
H26B H 0.7581 0.6747 0.5323 0.107 Uiso 1 1 calc R U . . .
H26C H 0.6703 0.7069 0.5941 0.107 Uiso 1 1 calc R U . . .
C27 C 0.5869(2) 0.38558(16) 0.8243(3) 0.0415(7) Uani 1 1 d . . . . .
H27A H 0.6495 0.3599 0.8028 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4856(3) 0.3522(2) 0.7575(4) 0.0710(12) Uani 1 1 d . . . . .
H28A H 0.4229 0.3787 0.7737 0.107 Uiso 1 1 calc R U . . .
H28B H 0.4811 0.2970 0.7726 0.107 Uiso 1 1 calc R U . . .
H28C H 0.4876 0.3592 0.6833 0.107 Uiso 1 1 calc R U . . .
C29 C 0.5926(4) 0.3684(2) 0.9392(3) 0.0714(11) Uani 1 1 d . . . . .
H29A H 0.6574 0.3917 0.9805 0.107 Uiso 1 1 calc R U . . .
H29B H 0.5945 0.3125 0.9502 0.107 Uiso 1 1 calc R U . . .
H29C H 0.5295 0.3900 0.9614 0.107 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 N1 1.9761(18) . ?
Zn1 N3 2.016(2) . ?
Zn1 Zn2 2.3908(3) . ?
Zn2 Zn1 2.3909(3) 3_666 ?
N1 C1 1.334(3) . ?
N1 C6 1.433(3) . ?
C1 C2 1.394(4) . ?
C1 C4 1.520(3) . ?
C2 C3 1.408(3) . ?
C3 N3 1.315(3) . ?
C3 C5 1.512(4) . ?
N3 C18 1.436(3) . ?
C6 C11 1.404(4) . ?
C6 C7 1.405(3) . ?
C7 C8 1.390(4) . ?
C7 C12 1.519(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.384(5) . ?
C10 C11 1.391(4) . ?
C11 C15 1.513(4) . ?
C12 C14 1.526(4) . ?
C12 C13 1.536(4) . ?
C15 C16 1.525(5) . ?
C15 C17 1.528(5) . ?
C18 C19 1.407(4) . ?
C18 C23 1.410(3) . ?
C19 C20 1.397(4) . ?
C19 C24 1.524(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.394(4) . ?
C23 C27 1.521(4) . ?
C24 C26 1.513(5) . ?
C24 C25 1.524(5) . ?
C27 C29 1.514(5) . ?
C27 C28 1.523(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 93.45(8) . . ?
N1 Zn1 Zn2 154.69(6) . . ?
N3 Zn1 Zn2 111.71(6) . . ?
Zn1 Zn2 Zn1 180.0 . 3_666 ?
C1 N1 C6 119.32(19) . . ?
C1 N1 Zn1 124.21(17) . . ?
C6 N1 Zn1 116.37(15) . . ?
N1 C1 C2 124.9(2) . . ?
N1 C1 C4 118.4(2) . . ?
C2 C1 C4 116.7(2) . . ?
C1 C2 C3 129.1(2) . . ?
N3 C3 C2 122.2(2) . . ?
N3 C3 C5 120.6(2) . . ?
C2 C3 C5 117.2(2) . . ?
C3 N3 C18 123.0(2) . . ?
C3 N3 Zn1 125.96(17) . . ?
C18 N3 Zn1 111.04(15) . . ?
C11 C6 C7 120.8(2) . . ?
C11 C6 N1 119.4(2) . . ?
C7 C6 N1 119.8(2) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 121.0(2) . . ?
C6 C7 C12 120.5(2) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C15 120.5(3) . . ?
C6 C11 C15 121.0(3) . . ?
C7 C12 C14 113.6(3) . . ?
C7 C12 C13 109.2(2) . . ?
C14 C12 C13 110.8(3) . . ?
C11 C15 C16 111.8(3) . . ?
C11 C15 C17 111.5(3) . . ?
C16 C15 C17 111.2(3) . . ?
C19 C18 C23 121.0(2) . . ?
C19 C18 N3 119.3(2) . . ?
C23 C18 N3 119.1(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 119.8(2) . . ?
C18 C19 C24 121.7(2) . . ?
C21 C20 C19 121.0(3) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 C23 121.5(2) . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C27 119.8(2) . . ?
C18 C23 C27 121.9(2) . . ?
C26 C24 C19 112.7(3) . . ?
C26 C24 C25 110.0(3) . . ?
C19 C24 C25 110.9(3) . . ?
C29 C27 C23 111.8(3) . . ?
C29 C27 C28 111.2(3) . . ?
C23 C27 C28 110.7(3) . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1575557'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2018-01-22 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         'C54 H75 Al N4 Zn'
_chemical_formula_sum            'C54 H75 Al N4 Zn'
_chemical_formula_weight         872.53

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'
Al Al 0.2130 0.2455 '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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.75991(19)
_cell_length_b                   13.8927(2)
_cell_length_c                   26.7330(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5110.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5658
_cell_measurement_theta_min      3.5590
_cell_measurement_theta_max      73.6190

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            11367
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         73.982
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 0.859
_reflns_number_total             8375
_reflns_number_gt                7388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_max     0.638
_reflns_Friedel_fraction_full    0.706

_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0369P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2429 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.036(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8375
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.67877(7) 0.46608(7) 0.36115(3) 0.02650(19) Uani 1 1 d . . . . .
Zn1 Zn 0.82190(3) 0.57331(3) 0.34990(2) 0.02651(11) Uani 1 1 d . . . . .
N1 N 0.7084(2) 0.3629(2) 0.40945(10) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.6792(3) 0.3665(3) 0.45690(12) 0.0365(8) Uani 1 1 d . . . . .
C2 C 0.6186(3) 0.4387(3) 0.47580(13) 0.0408(9) Uani 1 1 d . . . . .
H2A H 0.6162 0.4447 0.5112 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5613(3) 0.5028(3) 0.44866(14) 0.0384(9) Uani 1 1 d . . . . .
N3 N 0.5680(2) 0.5118(2) 0.39873(11) 0.0324(7) Uani 1 1 d . . . . .
C4 C 0.7058(3) 0.2875(3) 0.49351(15) 0.0512(11) Uani 1 1 d . . . . .
H4A H 0.6499 0.2448 0.4983 0.077 Uiso 1 1 calc R U . . .
H4B H 0.7241 0.3162 0.5256 0.077 Uiso 1 1 calc R U . . .
H4C H 0.7606 0.2504 0.4802 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4886(3) 0.5618(4) 0.47722(16) 0.0603(13) Uani 1 1 d . . . . .
H5A H 0.5090 0.6294 0.4773 0.090 Uiso 1 1 calc R U . . .
H5B H 0.4846 0.5383 0.5117 0.090 Uiso 1 1 calc R U . . .
H5C H 0.4247 0.5563 0.4613 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7722(3) 0.2850(3) 0.39483(13) 0.0313(8) Uani 1 1 d . . . . .
C7 C 0.7344(3) 0.2034(3) 0.37092(14) 0.0372(9) Uani 1 1 d . . . . .
C8 C 0.7973(3) 0.1289(3) 0.35916(14) 0.0459(10) Uani 1 1 d . . . . .
H8A H 0.7726 0.0735 0.3426 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8954(4) 0.1330(3) 0.37084(17) 0.0503(10) Uani 1 1 d . . . . .
H9A H 0.9370 0.0803 0.3634 0.060 Uiso 1 1 calc R U . . .
C10 C 0.9314(3) 0.2141(3) 0.39325(15) 0.0426(9) Uani 1 1 d . . . . .
H10A H 0.9989 0.2173 0.4005 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8729(3) 0.2919(3) 0.40574(13) 0.0338(8) Uani 1 1 d . . . . .
C12 C 0.6269(3) 0.1924(3) 0.35942(15) 0.0445(10) Uani 1 1 d . . . . .
H12A H 0.5960 0.2572 0.3631 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6072(4) 0.1575(4) 0.30638(19) 0.0678(15) Uani 1 1 d . . . . .
H13A H 0.6415 0.1989 0.2825 0.102 Uiso 1 1 calc R U . . .
H13B H 0.5372 0.1600 0.2997 0.102 Uiso 1 1 calc R U . . .
H13C H 0.6302 0.0911 0.3028 0.102 Uiso 1 1 calc R U . . .
C14 C 0.5783(4) 0.1246(5) 0.3969(2) 0.0849(19) Uani 1 1 d . . . . .
H14A H 0.6108 0.0619 0.3961 0.127 Uiso 1 1 calc R U . . .
H14B H 0.5096 0.1166 0.3881 0.127 Uiso 1 1 calc R U . . .
H14C H 0.5833 0.1519 0.4306 0.127 Uiso 1 1 calc R U . . .
C15 C 0.9185(3) 0.3796(3) 0.43005(15) 0.0409(9) Uani 1 1 d . . . . .
H15A H 0.8694 0.4326 0.4292 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9454(4) 0.3625(4) 0.48430(17) 0.0660(14) Uani 1 1 d . . . . .
H16A H 0.8860 0.3568 0.5044 0.099 Uiso 1 1 calc R U . . .
H16B H 0.9842 0.4167 0.4966 0.099 Uiso 1 1 calc R U . . .
H16C H 0.9832 0.3030 0.4870 0.099 Uiso 1 1 calc R U . . .
C17 C 1.0079(3) 0.4143(4) 0.40212(16) 0.0569(12) Uani 1 1 d . . . . .
H17A H 1.0603 0.3670 0.4059 0.085 Uiso 1 1 calc R U . . .
H17B H 1.0290 0.4762 0.4159 0.085 Uiso 1 1 calc R U . . .
H17C H 0.9923 0.4220 0.3666 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4875(2) 0.5574(3) 0.37319(13) 0.0347(8) Uani 1 1 d . . . . .
C19 C 0.4882(2) 0.6554(3) 0.36176(14) 0.0379(9) Uani 1 1 d . . . . .
C20 C 0.4087(3) 0.6950(3) 0.33709(16) 0.0468(10) Uani 1 1 d . . . . .
H20A H 0.4086 0.7616 0.3291 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3301(3) 0.6391(3) 0.32406(16) 0.0508(10) Uani 1 1 d . . . . .
H21A H 0.2759 0.6673 0.3076 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3302(3) 0.5422(3) 0.33493(15) 0.0492(10) Uani 1 1 d . . . . .
H22A H 0.2755 0.5042 0.3261 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4088(3) 0.4986(3) 0.35864(14) 0.0398(9) Uani 1 1 d . . . . .
C24 C 0.5727(3) 0.7210(3) 0.37570(17) 0.0452(10) Uani 1 1 d . . . . .
H24A H 0.6216 0.6824 0.3947 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5381(4) 0.8043(4) 0.4091(2) 0.0750(17) Uani 1 1 d . . . . .
H25A H 0.4902 0.8431 0.3909 0.112 Uiso 1 1 calc R U . . .
H25B H 0.5937 0.8447 0.4182 0.112 Uiso 1 1 calc R U . . .
H25C H 0.5083 0.7782 0.4395 0.112 Uiso 1 1 calc R U . . .
C26 C 0.6215(3) 0.7609(4) 0.3286(2) 0.0652(14) Uani 1 1 d . . . . .
H26A H 0.6475 0.7076 0.3086 0.098 Uiso 1 1 calc R U . . .
H26B H 0.6747 0.8041 0.3382 0.098 Uiso 1 1 calc R U . . .
H26C H 0.5737 0.7966 0.3087 0.098 Uiso 1 1 calc R U . . .
C27 C 0.4067(3) 0.3912(3) 0.36858(17) 0.0478(10) Uani 1 1 d . . . . .
H27A H 0.4748 0.3707 0.3761 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3729(4) 0.3337(4) 0.3232(2) 0.0723(16) Uani 1 1 d . . . . .
H28A H 0.3037 0.3462 0.3172 0.108 Uiso 1 1 calc R U . . .
H28B H 0.3826 0.2649 0.3295 0.108 Uiso 1 1 calc R U . . .
H28C H 0.4105 0.3531 0.2938 0.108 Uiso 1 1 calc R U . . .
C29 C 0.3443(4) 0.3655(4) 0.4144(2) 0.0783(17) Uani 1 1 d . . . . .
H29A H 0.3711 0.3969 0.4441 0.117 Uiso 1 1 calc R U . . .
H29B H 0.3445 0.2956 0.4192 0.117 Uiso 1 1 calc R U . . .
H29C H 0.2775 0.3876 0.4089 0.117 Uiso 1 1 calc R U . . .
C30 C 0.6320(3) 0.4157(3) 0.29617(13) 0.0370(8) Uani 1 1 d . . . . .
H30A H 0.6829 0.3735 0.2818 0.044 Uiso 1 1 calc R U . . .
H30B H 0.5738 0.3755 0.3022 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6062(3) 0.4938(3) 0.25747(15) 0.0515(11) Uani 1 1 d . . . . .
H31A H 0.5839 0.4632 0.2265 0.077 Uiso 1 1 calc R U . . .
H31B H 0.6638 0.5330 0.2505 0.077 Uiso 1 1 calc R U . . .
H31C H 0.5544 0.5349 0.2708 0.077 Uiso 1 1 calc R U . . .
N41 N 0.9055(2) 0.6716(2) 0.38445(10) 0.0272(6) Uani 1 1 d . . . . .
C41 C 1.0010(2) 0.6789(2) 0.37719(12) 0.0278(7) Uani 1 1 d . . . . .
C42 C 1.0505(2) 0.6315(3) 0.33905(12) 0.0313(7) Uani 1 1 d . . . . .
H42A H 1.1193 0.6312 0.3417 0.038 Uiso 1 1 calc R U . . .
C43 C 1.0118(2) 0.5840(3) 0.29723(12) 0.0291(7) Uani 1 1 d . . . . .
N43 N 0.91799(19) 0.5637(2) 0.29228(10) 0.0282(6) Uani 1 1 d . . . . .
C44 C 1.0603(3) 0.7415(3) 0.41194(13) 0.0374(8) Uani 1 1 d . . . . .
H44A H 1.0462 0.8094 0.4052 0.056 Uiso 1 1 calc R U . . .
H44B H 1.1297 0.7292 0.4065 0.056 Uiso 1 1 calc R U . . .
H44C H 1.0435 0.7265 0.4467 0.056 Uiso 1 1 calc R U . . .
C45 C 1.0818(2) 0.5594(3) 0.25573(13) 0.0439(10) Uani 1 1 d . . . . .
H45A H 1.0705 0.4931 0.2447 0.066 Uiso 1 1 calc R U . . .
H45B H 1.1486 0.5658 0.2680 0.066 Uiso 1 1 calc R U . . .
H45C H 1.0717 0.6034 0.2276 0.066 Uiso 1 1 calc R U . . .
C46 C 0.8602(2) 0.7398(2) 0.41714(13) 0.0288(7) Uani 1 1 d . . . . .
C47 C 0.8417(3) 0.8331(2) 0.40032(13) 0.0322(8) Uani 1 1 d . . . . .
C48 C 0.7933(3) 0.8970(3) 0.43155(14) 0.0373(8) Uani 1 1 d . . . . .
H48A H 0.7811 0.9606 0.4200 0.045 Uiso 1 1 calc R U . . .
C49 C 0.7622(3) 0.8714(3) 0.47890(14) 0.0379(9) Uani 1 1 d . . . . .
C50 C 0.7824(3) 0.7787(3) 0.49492(14) 0.0375(8) Uani 1 1 d . . . . .
H50A H 0.7623 0.7600 0.5275 0.045 Uiso 1 1 calc R U . . .
C51 C 0.8309(3) 0.7120(2) 0.46543(12) 0.0317(7) Uani 1 1 d . . . . .
C52 C 0.8742(3) 0.8643(3) 0.34847(14) 0.0401(8) Uani 1 1 d . . . . .
H52A H 0.9410 0.8886 0.3501 0.060 Uiso 1 1 calc R U . . .
H52B H 0.8311 0.9152 0.3362 0.060 Uiso 1 1 calc R U . . .
H52C H 0.8715 0.8091 0.3257 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7065(3) 0.9412(3) 0.51115(16) 0.0532(11) Uani 1 1 d . . . . .
H53A H 0.7223 1.0073 0.5011 0.080 Uiso 1 1 calc R U . . .
H53B H 0.7244 0.9317 0.5463 0.080 Uiso 1 1 calc R U . . .
H53C H 0.6366 0.9302 0.5070 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8529(3) 0.6126(3) 0.48446(15) 0.0448(10) Uani 1 1 d . . . . .
H54A H 0.8045 0.5673 0.4715 0.067 Uiso 1 1 calc R U . . .
H54B H 0.8510 0.6126 0.5211 0.067 Uiso 1 1 calc R U . . .
H54C H 0.9178 0.5932 0.4732 0.067 Uiso 1 1 calc R U . . .
C55 C 0.8822(2) 0.5337(3) 0.24432(12) 0.0291(7) Uani 1 1 d . . . . .
C56 C 0.8698(2) 0.4362(3) 0.23293(13) 0.0336(8) Uani 1 1 d . . . . .
C57 C 0.8272(3) 0.4108(3) 0.18754(13) 0.0394(8) Uani 1 1 d . . . . .
H57A H 0.8179 0.3446 0.1801 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7982(3) 0.4792(3) 0.15296(14) 0.0418(9) Uani 1 1 d . . . . .
C59 C 0.8127(3) 0.5755(3) 0.16472(12) 0.0405(8) Uani 1 1 d . . . . .
H59A H 0.7936 0.6231 0.1412 0.049 Uiso 1 1 calc R U . . .
C60 C 0.8541(3) 0.6046(3) 0.20977(14) 0.0344(8) Uani 1 1 d . . . . .
C61 C 0.9005(3) 0.3592(3) 0.26939(15) 0.0459(10) Uani 1 1 d . . . . .
H61A H 0.9688 0.3687 0.2785 0.069 Uiso 1 1 calc R U . . .
H61B H 0.8924 0.2958 0.2539 0.069 Uiso 1 1 calc R U . . .
H61C H 0.8601 0.3631 0.2995 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7496(4) 0.4498(4) 0.10478(15) 0.0594(13) Uani 1 1 d . . . . .
H62A H 0.7986 0.4441 0.0783 0.089 Uiso 1 1 calc R U . . .
H62B H 0.7016 0.4986 0.0953 0.089 Uiso 1 1 calc R U . . .
H62C H 0.7170 0.3878 0.1094 0.089 Uiso 1 1 calc R U . . .
C63 C 0.8652(3) 0.7099(3) 0.22146(17) 0.0487(11) Uani 1 1 d . . . . .
H63A H 0.8203 0.7276 0.2484 0.073 Uiso 1 1 calc R U . . .
H63B H 0.8504 0.7479 0.1915 0.073 Uiso 1 1 calc R U . . .
H63C H 0.9321 0.7228 0.2321 0.073 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 N3 1.933(3) . ?
Al1 N1 1.972(3) . ?
Al1 C30 1.980(3) . ?
Al1 Zn1 2.4877(10) . ?
Zn1 N41 2.010(3) . ?
Zn1 N43 2.034(3) . ?
N1 C1 1.331(4) . ?
N1 C6 1.448(5) . ?
C1 C2 1.399(5) . ?
C1 C4 1.515(5) . ?
C2 C3 1.394(6) . ?
C3 N3 1.344(5) . ?
C3 C5 1.501(5) . ?
N3 C18 1.447(4) . ?
C6 C7 1.401(5) . ?
C6 C11 1.419(5) . ?
C7 C8 1.386(6) . ?
C7 C12 1.518(5) . ?
C8 C9 1.386(6) . ?
C9 C10 1.369(6) . ?
C10 C11 1.389(5) . ?
C11 C15 1.516(5) . ?
C12 C13 1.523(6) . ?
C12 C14 1.529(6) . ?
C15 C16 1.515(6) . ?
C15 C17 1.518(6) . ?
C18 C19 1.395(6) . ?
C18 C23 1.411(5) . ?
C19 C20 1.392(5) . ?
C19 C24 1.523(5) . ?
C20 C21 1.376(6) . ?
C21 C22 1.378(6) . ?
C22 C23 1.392(6) . ?
C23 C27 1.516(6) . ?
C24 C26 1.532(6) . ?
C24 C25 1.538(6) . ?
C27 C28 1.524(6) . ?
C27 C29 1.537(6) . ?
C30 C31 1.541(5) . ?
N41 C41 1.333(4) . ?
N41 C46 1.432(4) . ?
C41 C42 1.391(5) . ?
C41 C44 1.512(5) . ?
C42 C43 1.403(5) . ?
C43 N43 1.328(4) . ?
C43 C45 1.509(4) . ?
N43 C55 1.435(4) . ?
C46 C47 1.396(5) . ?
C46 C51 1.406(5) . ?
C47 C48 1.389(5) . ?
C47 C52 1.520(5) . ?
C48 C49 1.383(5) . ?
C49 C50 1.385(6) . ?
C49 C53 1.507(5) . ?
C50 C51 1.387(5) . ?
C51 C54 1.502(5) . ?
C55 C56 1.399(5) . ?
C55 C60 1.404(5) . ?
C56 C57 1.393(5) . ?
C56 C61 1.508(5) . ?
C57 C58 1.384(5) . ?
C58 C59 1.388(5) . ?
C58 C62 1.507(5) . ?
C59 C60 1.393(5) . ?
C60 C63 1.504(5) . ?

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
N3 Al1 N1 93.53(13) . . ?
N3 Al1 C30 108.43(15) . . ?
N1 Al1 C30 112.62(15) . . ?
N3 Al1 Zn1 119.36(10) . . ?
N1 Al1 Zn1 110.54(9) . . ?
C30 Al1 Zn1 111.26(11) . . ?
N41 Zn1 N43 91.19(11) . . ?
N41 Zn1 Al1 143.54(8) . . ?
N43 Zn1 Al1 124.52(8) . . ?
C1 N1 C6 117.9(3) . . ?
C1 N1 Al1 122.3(3) . . ?
C6 N1 Al1 119.5(2) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 C4 121.0(4) . . ?
C2 C1 C4 115.5(3) . . ?
C3 C2 C1 127.4(3) . . ?
N3 C3 C2 122.5(3) . . ?
N3 C3 C5 120.0(4) . . ?
C2 C3 C5 117.5(3) . . ?
C3 N3 C18 117.2(3) . . ?
C3 N3 Al1 122.7(3) . . ?
C18 N3 Al1 120.1(2) . . ?
C7 C6 C11 120.8(4) . . ?
C7 C6 N1 120.2(3) . . ?
C11 C6 N1 119.1(3) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 C12 119.2(4) . . ?
C6 C7 C12 122.4(4) . . ?
C7 C8 C9 121.8(4) . . ?
C10 C9 C8 119.0(4) . . ?
C9 C10 C11 122.4(4) . . ?
C10 C11 C6 117.6(4) . . ?
C10 C11 C15 119.2(4) . . ?
C6 C11 C15 123.2(3) . . ?
C7 C12 C13 113.2(4) . . ?
C7 C12 C14 110.8(4) . . ?
C13 C12 C14 109.6(4) . . ?
C16 C15 C11 112.7(4) . . ?
C16 C15 C17 108.8(4) . . ?
C11 C15 C17 112.3(4) . . ?
C19 C18 C23 120.7(3) . . ?
C19 C18 N3 121.6(3) . . ?
C23 C18 N3 117.6(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C24 118.7(4) . . ?
C18 C19 C24 122.4(3) . . ?
C21 C20 C19 121.0(4) . . ?
C20 C21 C22 119.8(4) . . ?
C21 C22 C23 121.5(4) . . ?
C22 C23 C18 118.0(4) . . ?
C22 C23 C27 119.5(4) . . ?
C18 C23 C27 122.5(4) . . ?
C19 C24 C26 110.5(4) . . ?
C19 C24 C25 110.9(4) . . ?
C26 C24 C25 109.9(4) . . ?
C23 C27 C28 112.5(4) . . ?
C23 C27 C29 112.3(4) . . ?
C28 C27 C29 109.9(4) . . ?
C31 C30 Al1 114.5(3) . . ?
C41 N41 C46 117.9(3) . . ?
C41 N41 Zn1 123.3(2) . . ?
C46 N41 Zn1 118.7(2) . . ?
N41 C41 C42 123.6(3) . . ?
N41 C41 C44 119.1(3) . . ?
C42 C41 C44 117.3(3) . . ?
C41 C42 C43 128.4(3) . . ?
N43 C43 C42 123.3(3) . . ?
N43 C43 C45 119.9(3) . . ?
C42 C43 C45 116.8(3) . . ?
C43 N43 C55 118.9(3) . . ?
C43 N43 Zn1 122.8(2) . . ?
C55 N43 Zn1 118.2(2) . . ?
C47 C46 C51 119.9(3) . . ?
C47 C46 N41 119.8(3) . . ?
C51 C46 N41 120.2(3) . . ?
C48 C47 C46 119.2(3) . . ?
C48 C47 C52 120.5(3) . . ?
C46 C47 C52 120.3(3) . . ?
C49 C48 C47 122.3(4) . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C53 121.0(4) . . ?
C50 C49 C53 121.6(4) . . ?
C49 C50 C51 122.8(3) . . ?
C50 C51 C46 118.4(3) . . ?
C50 C51 C54 121.2(3) . . ?
C46 C51 C54 120.3(3) . . ?
C56 C55 C60 120.1(3) . . ?
C56 C55 N43 121.2(3) . . ?
C60 C55 N43 118.6(3) . . ?
C57 C56 C55 119.1(3) . . ?
C57 C56 C61 120.1(3) . . ?
C55 C56 C61 120.8(3) . . ?
C58 C57 C56 121.9(3) . . ?
C57 C58 C59 118.0(3) . . ?
C57 C58 C62 120.9(4) . . ?
C59 C58 C62 121.2(4) . . ?
C58 C59 C60 122.3(3) . . ?
C59 C60 C55 118.6(3) . . ?
C59 C60 C63 120.3(3) . . ?
C55 C60 C63 121.2(3) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.041

