# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Zn(1)2
_database_code_depnum_ccdc_archive 'CCDC 2041361'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H92 N4 O4 Zn2, 3(C7 H8)'
_chemical_formula_sum            'C83 H116 N4 O4 Zn2'
_chemical_formula_weight         1364.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5822(2)
_cell_length_b                   13.6635(3)
_cell_length_c                   15.4413(3)
_cell_angle_alpha                98.426(2)
_cell_angle_beta                 105.508(2)
_cell_angle_gamma                99.504(2)
_cell_volume                     1882.26(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16460
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      28.0390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             734
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.688
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_T_min  0.94878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.892
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            45742
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.360
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8588
_reflns_number_gt                7005
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
one solvent molecule of toluene is disordered over a centre of inversion 
and was refined with 50% occupation.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+1.0650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8588
_refine_ls_number_parameters     457
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.42523(2) 0.41681(2) 0.52810(2) 0.01816(7) Uani 1 1 d . . . . .
O1 O 0.52203(12) 0.43077(9) 0.42446(8) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.24337(16) 0.43928(12) 0.41266(10) 0.0187(3) Uani 1 1 d D . . . .
H1 H 0.254(2) 0.4992(12) 0.4104(15) 0.025(6) Uiso 1 1 d D . . . .
C1 C 0.42034(19) 0.38672(13) 0.34165(12) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.57059(13) 0.36913(9) 0.61786(9) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.25299(16) 0.31802(11) 0.53883(10) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.45925(19) 0.34256(13) 0.26601(12) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.3439(2) 0.29347(14) 0.18660(12) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.369358 0.263436 0.135069 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1942(2) 0.28611(14) 0.17876(12) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.15892(19) 0.33346(14) 0.25389(12) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.057991 0.331236 0.250616 0.025 Uiso 1 1 calc R U . . .
C6 C 0.26953(19) 0.38370(13) 0.33322(12) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.62211(19) 0.34595(14) 0.26975(12) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.6881(2) 0.28460(15) 0.34015(14) 0.0284(4) Uani 1 1 d . . . . .
H8A H 0.687981 0.316497 0.401259 0.043 Uiso 1 1 calc R U . . .
H8B H 0.790021 0.282786 0.340498 0.043 Uiso 1 1 calc R U . . .
H8C H 0.628259 0.215365 0.323603 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7100(2) 0.45586(15) 0.29615(14) 0.0276(4) Uani 1 1 d . . . . .
H9A H 0.659795 0.495750 0.254806 0.041 Uiso 1 1 calc R U . . .
H9B H 0.810134 0.457668 0.291062 0.041 Uiso 1 1 calc R U . . .
H9C H 0.716264 0.484417 0.359448 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6378(2) 0.29981(18) 0.17715(14) 0.0344(5) Uani 1 1 d . . . . .
H10A H 0.743102 0.305800 0.182112 0.052 Uiso 1 1 calc R U . . .
H10B H 0.592744 0.335958 0.130361 0.052 Uiso 1 1 calc R U . . .
H10C H 0.587561 0.228165 0.159733 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0701(2) 0.23114(15) 0.09092(13) 0.0270(4) Uani 1 1 d . . . . .
C12 C -0.0321(3) 0.14611(18) 0.11319(15) 0.0405(5) Uani 1 1 d . . . . .
H12A H 0.024096 0.095920 0.134338 0.061 Uiso 1 1 calc R U . . .
H12B H -0.114448 0.113506 0.058003 0.061 Uiso 1 1 calc R U . . .
H12C H -0.071271 0.174524 0.161471 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0201(2) 0.30701(18) 0.05389(14) 0.0342(5) Uani 1 1 d . . . . .
H13A H -0.063367 0.335249 0.100129 0.051 Uiso 1 1 calc R U . . .
H13B H -0.099640 0.272411 -0.002110 0.051 Uiso 1 1 calc R U . . .
H13C H 0.044937 0.361823 0.039985 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1307(2) 0.18490(18) 0.01594(14) 0.0372(5) Uani 1 1 d . . . . .
H14A H 0.048072 0.150917 -0.038659 0.056 Uiso 1 1 calc R U . . .
H14B H 0.187777 0.135582 0.038224 0.056 Uiso 1 1 calc R U . . .
H14C H 0.195141 0.238601 0.000263 0.056 Uiso 1 1 calc R U . . .
C15 C 0.10513(19) 0.40487(15) 0.43385(13) 0.0233(4) Uani 1 1 d . . . . .
H15A H 0.019674 0.393648 0.377987 0.028 Uiso 1 1 calc R U . . .
H15B H 0.092585 0.457349 0.480959 0.028 Uiso 1 1 calc R U . . .
C16 C 0.11008(19) 0.30672(15) 0.46908(13) 0.0241(4) Uani 1 1 d . . . . .
H16A H 0.028176 0.291048 0.496017 0.029 Uiso 1 1 calc R U . . .
H16B H 0.097778 0.250185 0.417710 0.029 Uiso 1 1 calc R U . . .
C17 C 0.26533(19) 0.26413(14) 0.60026(12) 0.0217(4) Uani 1 1 d . . . . .
H17 H 0.175592 0.224429 0.602532 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3989(2) 0.25625(14) 0.66657(12) 0.0224(4) Uani 1 1 d . . . . .
C19 C 0.3787(2) 0.18858(15) 0.72542(13) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.280704 0.160976 0.724932 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4948(2) 0.16133(14) 0.78303(13) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.6371(2) 0.20209(14) 0.77870(13) 0.0249(4) Uani 1 1 d . . . . .
H21 H 0.718866 0.182253 0.816680 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6670(2) 0.26875(14) 0.72344(12) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.5450(2) 0.30154(13) 0.66693(12) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.8267(2) 0.30854(15) 0.72379(13) 0.0252(4) Uani 1 1 d . . . . .
C25 C 0.9383(2) 0.25462(18) 0.77850(15) 0.0358(5) Uani 1 1 d . . . . .
H25A H 0.907957 0.181527 0.753853 0.054 Uiso 1 1 calc R U . . .
H25B H 0.941030 0.267980 0.843111 0.054 Uiso 1 1 calc R U . . .
H25C H 1.037020 0.279954 0.773443 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8745(2) 0.42198(16) 0.76801(15) 0.0314(5) Uani 1 1 d . . . . .
H26A H 0.969969 0.450065 0.759851 0.047 Uiso 1 1 calc R U . . .
H26B H 0.884220 0.430658 0.833644 0.047 Uiso 1 1 calc R U . . .
H26C H 0.799610 0.457492 0.738702 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8394(2) 0.29167(18) 0.62555(14) 0.0348(5) Uani 1 1 d . . . . .
H27A H 0.815867 0.218871 0.599807 0.052 Uiso 1 1 calc R U . . .
H27B H 0.940689 0.320947 0.626990 0.052 Uiso 1 1 calc R U . . .
H27C H 0.769648 0.324460 0.587380 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4778(2) 0.09086(16) 0.85022(14) 0.0330(5) Uani 1 1 d . . . . .
C29 C 0.3154(3) 0.0409(2) 0.83426(17) 0.0523(7) Uani 1 1 d . . . . .
H29A H 0.309156 -0.002915 0.878600 0.078 Uiso 1 1 calc R U . . .
H29B H 0.274222 0.000198 0.771851 0.078 Uiso 1 1 calc R U . . .
H29C H 0.258809 0.093332 0.842102 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5368(3) 0.15367(19) 0.94833(15) 0.0426(6) Uani 1 1 d . . . . .
H30A H 0.641219 0.186236 0.960946 0.064 Uiso 1 1 calc R U . . .
H30B H 0.527853 0.109259 0.991853 0.064 Uiso 1 1 calc R U . . .
H30C H 0.479005 0.205664 0.954888 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5649(4) 0.00766(19) 0.8405(2) 0.0557(7) Uani 1 1 d . . . . .
H31A H 0.549424 -0.038427 0.881662 0.084 Uiso 1 1 calc R U . . .
H31B H 0.670680 0.038387 0.856487 0.084 Uiso 1 1 calc R U . . .
H31C H 0.530226 -0.030262 0.776953 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2484(3) 0.00698(17) 0.48732(16) 0.0379(5) Uani 1 1 d . . . . .
C33 C 0.3766(3) 0.07576(18) 0.49400(17) 0.0411(5) Uani 1 1 d . . . . .
H33 H 0.460798 0.086030 0.546241 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3832(3) 0.12951(19) 0.4254(2) 0.0488(6) Uani 1 1 d . . . . .
H34 H 0.471135 0.177352 0.431711 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2645(3) 0.11455(19) 0.3487(2) 0.0511(7) Uani 1 1 d . . . . .
H35 H 0.270494 0.150371 0.301040 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1363(3) 0.0470(2) 0.34125(19) 0.0516(7) Uani 1 1 d . . . . .
H36 H 0.052859 0.036996 0.288626 0.062 Uiso 1 1 calc R U . . .
C37 C 0.1282(3) -0.00636(19) 0.40996(18) 0.0459(6) Uani 1 1 d . . . . .
H37 H 0.038950 -0.052746 0.403965 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2410(4) -0.0522(2) 0.56150(18) 0.0544(7) Uani 1 1 d . . . . .
H38A H 0.263973 -0.118412 0.544977 0.082 Uiso 1 1 calc R U . . .
H38B H 0.141038 -0.061750 0.568186 0.082 Uiso 1 1 calc R U . . .
H38C H 0.313112 -0.014945 0.619615 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4446(7) 0.5156(4) 0.0248(4) 0.0622(17) Uani 0.5 1 d G . P A -1
C42 C 0.4218(6) 0.4444(4) -0.0546(4) 0.066(3) Uani 0.5 1 d G . P A -1
H42 H 0.323925 0.410251 -0.089993 0.080 Uiso 0.5 1 calc R U P A -1
C43 C 0.5422(8) 0.4233(4) -0.0822(4) 0.086(3) Uani 0.5 1 d G . P A -1
H43 H 0.526585 0.374741 -0.136460 0.103 Uiso 0.5 1 calc R U P A -1
C44 C 0.6853(7) 0.4734(6) -0.0304(5) 0.122(8) Uani 0.5 1 d G . P A -1
H44 H 0.767603 0.458950 -0.049294 0.146 Uiso 0.5 1 calc R U P A -1
C45 C 0.7081(6) 0.5445(5) 0.0490(4) 0.087(3) Uani 0.5 1 d G . P A -1
H45 H 0.805963 0.578669 0.084342 0.105 Uiso 0.5 1 calc R U P A -1
C46 C 0.5877(8) 0.5656(3) 0.0766(3) 0.095(5) Uani 0.5 1 d G . P A -1
H46 H 0.603305 0.614181 0.130811 0.114 Uiso 0.5 1 calc R U P A -1
C47 C 0.3234(15) 0.5370(11) 0.0499(16) 0.182(12) Uani 0.5 1 d . . P A -1
H47A H 0.343553 0.608983 0.077878 0.273 Uiso 0.5 1 calc R U P A -1
H47B H 0.304254 0.496009 0.094208 0.273 Uiso 0.5 1 calc R U P A -1
H47C H 0.236456 0.521102 -0.004526 0.273 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9539(12) . ?
Zn1 N2 2.0124(15) . ?
Zn1 O1 2.0338(12) 2_666 ?
Zn1 O1 2.0695(12) . ?
Zn1 N1 2.2326(15) . ?
Zn1 Zn1 2.8534(4) 2_666 ?
O1 C1 1.364(2) . ?
N1 C6 1.449(2) . ?
N1 C15 1.468(2) . ?
N1 H1 0.815(15) . ?
C1 C2 1.403(2) . ?
C1 C6 1.409(2) . ?
O2 C23 1.310(2) . ?
N2 C17 1.276(2) . ?
N2 C16 1.467(2) . ?
C2 C3 1.402(2) . ?
C2 C7 1.539(2) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C11 1.537(2) . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C7 C10 1.532(3) . ?
C7 C9 1.533(3) . ?
C7 C8 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.531(3) . ?
C11 C12 1.532(3) . ?
C11 C13 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.522(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.441(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(3) . ?
C18 C23 1.432(3) . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C20 C28 1.537(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.439(3) . ?
C22 C24 1.536(3) . ?
C24 C25 1.536(3) . ?
C24 C26 1.538(3) . ?
C24 C27 1.541(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.530(3) . ?
C28 C29 1.531(3) . ?
C28 C30 1.534(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.385(3) . ?
C32 C33 1.388(3) . ?
C32 C38 1.506(3) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C47 1.379(10) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N2 93.16(6) . . ?
O2 Zn1 O1 102.73(5) . 2_666 ?
N2 Zn1 O1 126.75(5) . 2_666 ?
O2 Zn1 O1 103.35(5) . . ?
N2 Zn1 O1 133.43(5) . . ?
O1 Zn1 O1 91.89(5) 2_666 . ?
O2 Zn1 N1 168.78(6) . . ?
N2 Zn1 N1 79.85(6) . . ?
O1 Zn1 N1 88.49(5) 2_666 . ?
O1 Zn1 N1 75.96(5) . . ?
O2 Zn1 Zn1 108.93(4) . 2_666 ?
N2 Zn1 Zn1 157.68(5) . 2_666 ?
O1 Zn1 Zn1 46.46(3) 2_666 2_666 ?
O1 Zn1 Zn1 45.43(3) . 2_666 ?
N1 Zn1 Zn1 78.77(4) . 2_666 ?
C1 O1 Zn1 122.20(10) . 2_666 ?
C1 O1 Zn1 109.56(10) . . ?
Zn1 O1 Zn1 88.11(5) 2_666 . ?
C6 N1 C15 118.90(15) . . ?
C6 N1 Zn1 102.32(10) . . ?
C15 N1 Zn1 105.87(11) . . ?
C6 N1 H1 109.5(15) . . ?
C15 N1 H1 110.0(15) . . ?
Zn1 N1 H1 109.6(15) . . ?
O1 C1 C2 122.93(15) . . ?
O1 C1 C6 117.99(15) . . ?
C2 C1 C6 119.06(15) . . ?
C23 O2 Zn1 127.69(11) . . ?
C17 N2 C16 120.38(15) . . ?
C17 N2 Zn1 123.04(12) . . ?
C16 N2 Zn1 116.53(12) . . ?
C3 C2 C1 117.56(16) . . ?
C3 C2 C7 120.76(16) . . ?
C1 C2 C7 121.68(15) . . ?
C4 C3 C2 123.90(17) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 117.30(16) . . ?
C3 C4 C11 122.71(16) . . ?
C5 C4 C11 119.97(16) . . ?
C6 C5 C4 120.60(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 121.48(16) . . ?
C5 C6 N1 124.27(15) . . ?
C1 C6 N1 114.23(15) . . ?
C10 C7 C9 107.21(16) . . ?
C10 C7 C8 107.86(16) . . ?
C9 C7 C8 110.55(15) . . ?
C10 C7 C2 112.27(15) . . ?
C9 C7 C2 110.22(15) . . ?
C8 C7 C2 108.70(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.52(18) . . ?
C14 C11 C13 108.38(17) . . ?
C12 C11 C13 109.19(17) . . ?
C14 C11 C4 112.25(16) . . ?
C12 C11 C4 109.40(16) . . ?
C13 C11 C4 109.05(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.51(14) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C15 109.15(15) . . ?
N2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C18 127.83(17) . . ?
N2 C17 H17 116.1 . . ?
C18 C17 H17 116.1 . . ?
C19 C18 C23 120.45(17) . . ?
C19 C18 C17 115.24(16) . . ?
C23 C18 C17 123.79(17) . . ?
C20 C19 C18 122.54(18) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 116.20(17) . . ?
C19 C20 C28 124.14(18) . . ?
C21 C20 C28 119.65(18) . . ?
C22 C21 C20 125.06(18) . . ?
C22 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
C21 C22 C23 118.36(17) . . ?
C21 C22 C24 120.86(16) . . ?
C23 C22 C24 120.77(16) . . ?
O2 C23 C18 123.02(16) . . ?
O2 C23 C22 119.81(16) . . ?
C18 C23 C22 117.16(16) . . ?
C25 C24 C22 112.86(16) . . ?
C25 C24 C26 107.51(17) . . ?
C22 C24 C26 109.22(16) . . ?
C25 C24 C27 106.09(16) . . ?
C22 C24 C27 110.82(16) . . ?
C26 C24 C27 110.25(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.6(2) . . ?
C31 C28 C30 109.6(2) . . ?
C29 C28 C30 107.46(19) . . ?
C31 C28 C20 110.37(18) . . ?
C29 C28 C20 111.94(18) . . ?
C30 C28 C20 108.78(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 118.0(2) . . ?
C37 C32 C38 121.1(2) . . ?
C33 C32 C38 120.9(2) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.8(2) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C41 C42 119.1(10) . . ?
C47 C41 C46 120.9(10) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 109.27(16) 2_666 . . . ?
Zn1 O1 C1 C2 -150.21(14) . . . . ?
Zn1 O1 C1 C6 -72.33(18) 2_666 . . . ?
Zn1 O1 C1 C6 28.19(18) . . . . ?
O1 C1 C2 C3 175.64(16) . . . . ?
C6 C1 C2 C3 -2.7(3) . . . . ?
O1 C1 C2 C7 -3.4(3) . . . . ?
C6 C1 C2 C7 178.20(16) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C7 C2 C3 C4 179.01(17) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 C4 C11 -179.59(18) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C11 C4 C5 C6 -179.64(17) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 N1 176.68(17) . . . . ?
O1 C1 C6 C5 -174.87(16) . . . . ?
C2 C1 C6 C5 3.6(3) . . . . ?
O1 C1 C6 N1 6.8(2) . . . . ?
C2 C1 C6 N1 -174.78(15) . . . . ?
C15 N1 C6 C5 31.4(3) . . . . ?
Zn1 N1 C6 C5 147.57(15) . . . . ?
C15 N1 C6 C1 -150.23(16) . . . . ?
Zn1 N1 C6 C1 -34.11(16) . . . . ?
C3 C2 C7 C10 5.2(2) . . . . ?
C1 C2 C7 C10 -175.79(17) . . . . ?
C3 C2 C7 C9 124.62(18) . . . . ?
C1 C2 C7 C9 -56.3(2) . . . . ?
C3 C2 C7 C8 -114.06(19) . . . . ?
C1 C2 C7 C8 65.0(2) . . . . ?
C3 C4 C11 C14 1.2(3) . . . . ?
C5 C4 C11 C14 179.45(18) . . . . ?
C3 C4 C11 C12 121.7(2) . . . . ?
C5 C4 C11 C12 -60.0(2) . . . . ?
C3 C4 C11 C13 -118.9(2) . . . . ?
C5 C4 C11 C13 59.3(2) . . . . ?
C6 N1 C15 C16 71.4(2) . . . . ?
Zn1 N1 C15 C16 -42.78(16) . . . . ?
C17 N2 C16 C15 154.93(16) . . . . ?
Zn1 N2 C16 C15 -27.63(18) . . . . ?
N1 C15 C16 N2 47.25(19) . . . . ?
C16 N2 C17 C18 171.91(17) . . . . ?
Zn1 N2 C17 C18 -5.4(3) . . . . ?
N2 C17 C18 C19 -178.87(18) . . . . ?
N2 C17 C18 C23 -7.1(3) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C17 C18 C19 C20 170.42(18) . . . . ?
C18 C19 C20 C21 -1.9(3) . . . . ?
C18 C19 C20 C28 177.91(18) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C28 C20 C21 C22 -177.78(18) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C20 C21 C22 C24 -179.84(18) . . . . ?
Zn1 O2 C23 C18 -5.0(2) . . . . ?
Zn1 O2 C23 C22 174.04(12) . . . . ?
C19 C18 C23 O2 -175.91(17) . . . . ?
C17 C18 C23 O2 12.8(3) . . . . ?
C19 C18 C23 C22 5.0(3) . . . . ?
C17 C18 C23 C22 -166.33(17) . . . . ?
C21 C22 C23 O2 176.06(16) . . . . ?
C24 C22 C23 O2 -2.7(3) . . . . ?
C21 C22 C23 C18 -4.8(2) . . . . ?
C24 C22 C23 C18 176.42(16) . . . . ?
C21 C22 C24 C25 8.7(3) . . . . ?
C23 C22 C24 C25 -172.58(17) . . . . ?
C21 C22 C24 C26 -110.84(19) . . . . ?
C23 C22 C24 C26 67.9(2) . . . . ?
C21 C22 C24 C27 127.51(19) . . . . ?
C23 C22 C24 C27 -53.7(2) . . . . ?
C19 C20 C28 C31 130.5(2) . . . . ?
C21 C20 C28 C31 -49.7(3) . . . . ?
C19 C20 C28 C29 9.4(3) . . . . ?
C21 C20 C28 C29 -170.8(2) . . . . ?
C19 C20 C28 C30 -109.2(2) . . . . ?
C21 C20 C28 C30 70.7(3) . . . . ?
C37 C32 C33 C34 0.3(3) . . . . ?
C38 C32 C33 C34 179.6(2) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 1.7(4) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C33 C32 C37 C36 0.3(4) . . . . ?
C38 C32 C37 C36 -179.0(2) . . . . ?
C47 C41 C42 C43 178.6(10) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C47 C41 C46 C45 -178.6(10) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.815(15) 2.423(18) 3.086(2) 139.2(19) 2_666 yes

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.370
_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_Mg(2)2
_database_code_depnum_ccdc_archive 'CCDC 2041365'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 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         ?
_chemical_formula_sum            'C30 H36 Cl2 Mg N2 O2'
_chemical_formula_weight         551.82

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

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

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

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

_cell_length_a                   9.9229(4)
_cell_length_b                   14.2743(5)
_cell_length_c                   20.5348(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.319(3)
_cell_angle_gamma                90
_cell_volume                     2896.07(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7524
_cell_measurement_theta_min      3.2900
_cell_measurement_theta_max      27.8120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_T_min  0.76368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.878
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            20024
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6390
_reflns_number_gt                4971
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0744P)²+1.3747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6390
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.01698(7) 0.74124(4) 0.31672(3) 0.03616(18) Uani 1 1 d . . . . .
Mg1 Mg 0.03978(7) 0.46074(5) 0.44150(3) 0.01850(18) Uani 1 1 d . . . . .
O1 O 0.13688(14) 0.51127(9) 0.52429(7) 0.0177(3) Uani 1 1 d . . . . .
N1 N 0.07556(17) 0.33164(12) 0.50071(9) 0.0193(4) Uani 1 1 d . . . . .
C1 C 0.22759(19) 0.44782(14) 0.55138(9) 0.0159(4) Uani 1 1 d . . . . .
Cl2 Cl 0.21925(7) 0.59341(5) 0.11435(3) 0.04153(19) Uani 1 1 d . . . . .
O2 O 0.03880(16) 0.55977(10) 0.37733(7) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.12528(17) 0.37209(12) 0.37489(9) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.3464(2) 0.47462(14) 0.59013(9) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.4314(2) 0.40303(15) 0.61547(10) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.5113 0.4202 0.6419 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4068(2) 0.30816(15) 0.60458(9) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.2895(2) 0.28365(14) 0.56601(10) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.2693 0.2195 0.5574 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2020(2) 0.35281(14) 0.53996(10) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.3797(2) 0.57809(14) 0.60427(10) 0.0203(4) Uani 1 1 d . . . . .
C8 C 0.3887(3) 0.63162(17) 0.54030(12) 0.0356(6) Uani 1 1 d . . . . .
H8A H 0.4614 0.6050 0.5168 0.053 Uiso 1 1 calc R U . . .
H8B H 0.4081 0.6978 0.5500 0.053 Uiso 1 1 calc R U . . .
H8C H 0.3026 0.6263 0.5131 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2713(2) 0.62252(17) 0.64302(12) 0.0307(5) Uani 1 1 d . . . . .
H9A H 0.1837 0.6209 0.6167 0.046 Uiso 1 1 calc R U . . .
H9B H 0.2959 0.6877 0.6535 0.046 Uiso 1 1 calc R U . . .
H9C H 0.2649 0.5874 0.6836 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5160(2) 0.58969(17) 0.64486(13) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.5123 0.5593 0.6874 0.049 Uiso 1 1 calc R U . . .
H10B H 0.5356 0.6565 0.6513 0.049 Uiso 1 1 calc R U . . .
H10C H 0.5874 0.5607 0.6218 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5049(2) 0.23512(15) 0.63673(10) 0.0235(5) Uani 1 1 d . . . . .
C12 C 0.5166(4) 0.2490(2) 0.71095(13) 0.0559(9) Uani 1 1 d . . . . .
H12A H 0.4271 0.2424 0.7269 0.084 Uiso 1 1 calc R U . . .
H12B H 0.5522 0.3118 0.7216 0.084 Uiso 1 1 calc R U . . .
H12C H 0.5780 0.2019 0.7318 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4588(3) 0.13521(18) 0.62178(14) 0.0410(6) Uani 1 1 d . . . . .
H13A H 0.5250 0.0913 0.6429 0.062 Uiso 1 1 calc R U . . .
H13B H 0.4510 0.1251 0.5744 0.062 Uiso 1 1 calc R U . . .
H13C H 0.3705 0.1249 0.6384 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6458(3) 0.2470(2) 0.61270(15) 0.0435(7) Uani 1 1 d . . . . .
H14A H 0.7096 0.2042 0.6368 0.065 Uiso 1 1 calc R U . . .
H14B H 0.6764 0.3117 0.6200 0.065 Uiso 1 1 calc R U . . .
H14C H 0.6414 0.2326 0.5659 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0768(2) 0.25238(14) 0.45445(11) 0.0240(5) Uani 1 1 d . . . . .
H15A H -0.0165 0.2384 0.4357 0.029 Uiso 1 1 calc R U . . .
H15B H 0.1138 0.1958 0.4776 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1639(2) 0.27834(15) 0.40028(11) 0.0239(5) Uani 1 1 d . . . . .
H16A H 0.2605 0.2783 0.4174 0.029 Uiso 1 1 calc R U . . .
H16B H 0.1514 0.2317 0.3646 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1543(2) 0.39468(15) 0.31747(10) 0.0220(5) Uani 1 1 d . . . . .
H17 H 0.1931 0.3474 0.2926 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1332(2) 0.48570(15) 0.28701(10) 0.0220(4) Uani 1 1 d . . . . .
C19 C 0.1759(2) 0.49643(17) 0.22412(11) 0.0273(5) Uani 1 1 d . . . . .
H19 H 0.2147 0.4447 0.2035 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1625(2) 0.58066(18) 0.19203(11) 0.0286(5) Uani 1 1 d . . . . .
C21 C 0.1029(2) 0.65695(17) 0.22022(11) 0.0272(5) Uani 1 1 d . . . . .
H21 H 0.0921 0.7148 0.1975 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0601(2) 0.64697(16) 0.28148(10) 0.0240(5) Uani 1 1 d . . . . .
C23 C 0.0756(2) 0.56308(15) 0.31881(10) 0.0209(4) Uani 1 1 d . . . . .
C24 C 0.0961(3) -0.0579(2) 0.42662(15) 0.0486(7) Uani 1 1 d . . . . .
H24A H 0.1201 -0.1242 0.4232 0.073 Uiso 1 1 calc R U . . .
H24B H 0.0089 -0.0463 0.4015 0.073 Uiso 1 1 calc R U . . .
H24C H 0.0895 -0.0418 0.4726 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2035(3) 0.00158(18) 0.39984(12) 0.0341(6) Uani 1 1 d . . . . .
C26 C 0.3074(3) 0.04096(18) 0.44086(13) 0.0370(6) Uani 1 1 d . . . . .
H26 H 0.3097 0.0311 0.4867 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4074(3) 0.09402(18) 0.41663(14) 0.0403(6) Uani 1 1 d . . . . .
H27 H 0.4774 0.1202 0.4457 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4062(3) 0.10928(18) 0.35031(14) 0.0400(6) Uani 1 1 d . . . . .
H28 H 0.4754 0.1455 0.3335 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3030(3) 0.07108(19) 0.30849(13) 0.0407(6) Uani 1 1 d . . . . .
H29 H 0.3008 0.0816 0.2627 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2034(3) 0.01785(19) 0.33316(13) 0.0380(6) Uani 1 1 d . . . . .
H30 H 0.1335 -0.0082 0.3040 0.046 Uiso 1 1 calc R U . . .
H1 H 0.016(3) 0.3206(18) 0.5292(12) 0.028(7) Uiso 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
Cl1 C22 1.738(2) . ?
Mg1 O2 1.9320(16) . ?
Mg1 O1 1.9884(15) 3_566 ?
Mg1 O1 2.0087(15) . ?
Mg1 N2 2.0994(18) . ?
Mg1 N1 2.2181(19) . ?
Mg1 C1 2.796(2) . ?
Mg1 Mg1 2.8290(13) 3_566 ?
O1 C1 1.359(2) . ?
O1 Mg1 1.9885(15) 3_566 ?
N1 C6 1.459(3) . ?
N1 C15 1.478(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.413(3) . ?
Cl2 C20 1.750(2) . ?
O2 C23 1.289(3) . ?
N2 C17 1.281(3) . ?
N2 C16 1.474(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.535(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.390(3) . ?
C4 C11 1.534(3) . ?
C5 C6 1.389(3) . ?
C7 C8 1.529(3) . ?
C7 C10 1.531(3) . ?
C7 C9 1.533(3) . ?
C11 C13 1.520(3) . ?
C11 C12 1.531(3) . ?
C11 C14 1.534(4) . ?
C15 C16 1.517(3) . ?
C17 C18 1.449(3) . ?
C18 C19 1.404(3) . ?
C18 C23 1.429(3) . ?
C19 C20 1.372(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.372(3) . ?
C22 C23 1.422(3) . ?
C24 C25 1.505(4) . ?
C25 C30 1.389(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.379(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
O2 Mg1 O1 98.34(7) . 3_566 ?
O2 Mg1 O1 106.63(7) . . ?
O1 Mg1 O1 89.90(6) 3_566 . ?
O2 Mg1 N2 88.48(7) . . ?
O1 Mg1 N2 140.72(7) 3_566 . ?
O1 Mg1 N2 125.22(7) . . ?
O2 Mg1 N1 166.45(7) . . ?
O1 Mg1 N1 94.29(7) 3_566 . ?
O1 Mg1 N1 78.15(6) . . ?
N2 Mg1 N1 78.61(7) . . ?
O2 Mg1 C1 124.02(7) . . ?
O1 Mg1 C1 105.76(6) 3_566 . ?
O1 Mg1 C1 27.03(5) . . ?
N2 Mg1 C1 101.92(7) . . ?
N1 Mg1 C1 56.09(6) . . ?
O2 Mg1 Mg1 107.77(6) . 3_566 ?
O1 Mg1 Mg1 45.24(4) 3_566 3_566 ?
O1 Mg1 Mg1 44.66(4) . 3_566 ?
N2 Mg1 Mg1 162.47(7) . 3_566 ?
N1 Mg1 Mg1 84.65(6) . 3_566 ?
C1 Mg1 Mg1 63.80(5) . 3_566 ?
C1 O1 Mg1 124.15(12) . 3_566 ?
C1 O1 Mg1 110.77(12) . . ?
Mg1 O1 Mg1 90.10(6) 3_566 . ?
C6 N1 C15 117.09(16) . . ?
C6 N1 Mg1 102.51(12) . . ?
C15 N1 Mg1 107.11(13) . . ?
O1 C1 C6 118.40(17) . . ?
O1 C1 C2 122.44(18) . . ?
C6 C1 C2 119.15(17) . . ?
O1 C1 Mg1 42.20(8) . . ?
C6 C1 Mg1 80.29(12) . . ?
C2 C1 Mg1 153.59(14) . . ?
C23 O2 Mg1 132.76(14) . . ?
C17 N2 C16 118.75(18) . . ?
C17 N2 Mg1 125.94(15) . . ?
C16 N2 Mg1 115.12(13) . . ?
C3 C2 C1 117.13(18) . . ?
C3 C2 C7 121.49(18) . . ?
C1 C2 C7 121.38(17) . . ?
C4 C3 C2 124.21(19) . . ?
C5 C4 C3 117.53(18) . . ?
C5 C4 C11 122.60(19) . . ?
C3 C4 C11 119.83(18) . . ?
C6 C5 C4 120.06(19) . . ?
C5 C6 C1 121.91(18) . . ?
C5 C6 N1 122.73(18) . . ?
C1 C6 N1 115.33(17) . . ?
C8 C7 C10 107.11(19) . . ?
C8 C7 C9 109.82(19) . . ?
C10 C7 C9 107.44(18) . . ?
C8 C7 C2 110.29(17) . . ?
C10 C7 C2 111.76(17) . . ?
C9 C7 C2 110.32(17) . . ?
C13 C11 C12 108.4(2) . . ?
C13 C11 C4 112.53(19) . . ?
C12 C11 C4 109.07(19) . . ?
C13 C11 C14 107.8(2) . . ?
C12 C11 C14 108.6(2) . . ?
C4 C11 C14 110.36(18) . . ?
N1 C15 C16 108.89(17) . . ?
N2 C16 C15 109.51(17) . . ?
N2 C17 C18 125.99(19) . . ?
C19 C18 C23 120.2(2) . . ?
C19 C18 C17 116.82(19) . . ?
C23 C18 C17 122.93(19) . . ?
C20 C19 C18 120.9(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 Cl2 120.27(18) . . ?
C21 C20 Cl2 118.90(18) . . ?
C22 C21 C20 118.7(2) . . ?
C21 C22 C23 123.7(2) . . ?
C21 C22 Cl1 119.14(17) . . ?
C23 C22 Cl1 117.20(16) . . ?
O2 C23 C22 120.51(19) . . ?
O2 C23 C18 123.89(19) . . ?
C22 C23 C18 115.61(19) . . ?
C30 C25 C26 117.6(3) . . ?
C30 C25 C24 121.2(2) . . ?
C26 C25 C24 121.2(2) . . ?
C27 C26 C25 121.5(2) . . ?
C26 C27 C28 120.3(3) . . ?
C27 C28 C29 119.2(3) . . ?
C30 C29 C28 120.2(3) . . ?
C29 C30 C25 121.3(3) . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Mg(1)2
_database_code_depnum_ccdc_archive 'CCDC 2041364'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_s20mdj09            
;
PROBLEM: Atom C25A            has ADP max/min Ratio .....        4.6 prolat
RESPONSE: This is related to minor disorder in the tBu group (C23)
;
_vrf_PLAT331_s20mdj09            
;
PROBLEM: Small Aver Phenyl C-C Dist C36      --C37_c    .       1.36 Ang. 
RESPONSE: This is related to minor disorder in a solvent of recrystalisation, 
toluene (C36-40)
;
_vrf_PLAT334_s20mdj09            
;
PROBLEM: Small Aver. Benzene C-C Dist C41      -C43_d           1.34 Ang.
RESPONSE: This is related to minor disorder in a solvent of recrystalisation, 
toluene (C41-44)
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H118 Mg2 N4 O4'
_chemical_formula_weight         1296.44

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

_space_group_crystal_system      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                   9.7766(3)
_cell_length_b                   31.3712(9)
_cell_length_c                   25.4191(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.789(2)
_cell_angle_gamma                90
_cell_volume                     7741.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7945
_cell_measurement_theta_min      3.2990
_cell_measurement_theta_max      72.4730

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_min  0.71404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.678
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            41029
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7085
_reflns_number_gt                4919
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
; 
Bond lengths of toluene molecules, solvent of recrystalisation,
have be constrained.
One tBu group methyls (C23) disordered over two positions
in a ratio of 78:22.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²+12.5289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7085
_refine_ls_number_parameters     477
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_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 0.58357(10) 0.52307(3) 0.54116(3) 0.0218(2) Uani 1 1 d . . . . .
O1 O 0.44772(19) 0.47368(6) 0.53768(7) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.4962(2) 0.57361(6) 0.56404(7) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.7161(2) 0.46533(7) 0.53718(9) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.7567(3) 0.53767(8) 0.59433(9) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.5058(3) 0.44048(8) 0.56651(10) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.4297(3) 0.41137(10) 0.59332(11) 0.0273(6) Uani 1 1 d . . . . .
C3 C 0.5031(3) 0.38022(10) 0.62387(11) 0.0311(7) Uani 1 1 d . . . . .
H3 H 0.452555 0.360426 0.642239 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6460(3) 0.37628(9) 0.62918(11) 0.0289(6) Uani 1 1 d . . . . .
C5 C 0.7184(3) 0.40464(9) 0.60121(11) 0.0254(6) Uani 1 1 d . . . . .
H5 H 0.815957 0.402770 0.603551 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2725(3) 0.41461(11) 0.59027(13) 0.0361(7) Uani 1 1 d . . . . .
C007 C 0.6490(3) 0.43582(8) 0.56973(10) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.2328(4) 0.45739(15) 0.61375(16) 0.0567(11) Uani 1 1 d . . . . .
H7A H 0.274127 0.459376 0.650715 0.085 Uiso 1 1 calc R U . . .
H7B H 0.132317 0.459226 0.612168 0.085 Uiso 1 1 calc R U . . .
H7C H 0.266598 0.480838 0.593331 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2071(3) 0.41106(11) 0.53259(13) 0.0400(8) Uani 1 1 d . . . . .
H8A H 0.223274 0.437494 0.513724 0.060 Uiso 1 1 calc R U . . .
H8B H 0.107739 0.406350 0.531694 0.060 Uiso 1 1 calc R U . . .
H8C H 0.248403 0.387079 0.515463 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2122(4) 0.37848(18) 0.6206(2) 0.0794(17) Uani 1 1 d . . . . .
H9A H 0.240370 0.351009 0.607046 0.119 Uiso 1 1 calc R U . . .
H9B H 0.111454 0.380474 0.615920 0.119 Uiso 1 1 calc R U . . .
H9C H 0.246091 0.380800 0.658366 0.119 Uiso 1 1 calc R U . . .
C10 C 0.7178(4) 0.34064(11) 0.66333(13) 0.0371(8) Uani 1 1 d . . . . .
C11 C 0.6878(7) 0.29885(14) 0.6371(2) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.719143 0.275867 0.661772 0.143 Uiso 1 1 calc R U . . .
H11B H 0.736061 0.296929 0.605565 0.143 Uiso 1 1 calc R U . . .
H11C H 0.588382 0.296167 0.626809 0.143 Uiso 1 1 calc R U . . .
C12 C 0.8716(5) 0.34706(17) 0.6740(3) 0.097(2) Uani 1 1 d . . . . .
H12A H 0.911476 0.325162 0.698697 0.146 Uiso 1 1 calc R U . . .
H12B H 0.890942 0.375335 0.689517 0.146 Uiso 1 1 calc R U . . .
H12C H 0.912350 0.344864 0.640665 0.146 Uiso 1 1 calc R U . . .
C13 C 0.6636(7) 0.3400(2) 0.71718(19) 0.113(3) Uani 1 1 d . . . . .
H13A H 0.564024 0.334908 0.712286 0.170 Uiso 1 1 calc R U . . .
H13B H 0.682743 0.367428 0.734921 0.170 Uiso 1 1 calc R U . . .
H13C H 0.709346 0.317135 0.738948 0.170 Uiso 1 1 calc R U . . .
C14 C 0.8595(3) 0.47708(9) 0.55475(12) 0.0294(6) Uani 1 1 d . . . . .
H14A H 0.898532 0.492769 0.526197 0.035 Uiso 1 1 calc R U . . .
H14B H 0.915233 0.451050 0.562911 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8643(3) 0.50497(10) 0.60393(12) 0.0323(7) Uani 1 1 d . . . . .
H15A H 0.848274 0.487419 0.634983 0.039 Uiso 1 1 calc R U . . .
H15B H 0.955866 0.518629 0.611253 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7792(3) 0.57452(10) 0.61574(11) 0.0285(6) Uani 1 1 d . . . . .
H16 H 0.868361 0.579235 0.634039 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6834(3) 0.60928(9) 0.61486(11) 0.0272(6) Uani 1 1 d . . . . .
C18 C 0.7327(3) 0.64627(10) 0.64199(12) 0.0336(7) Uani 1 1 d . . . . .
H18 H 0.827059 0.647441 0.656059 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6510(4) 0.68053(10) 0.64900(12) 0.0356(8) Uani 1 1 d . . . . .
C20 C 0.5108(4) 0.67628(10) 0.62998(12) 0.0345(7) Uani 1 1 d . . . . .
H20 H 0.451202 0.699192 0.636151 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4531(3) 0.64097(9) 0.60280(11) 0.0285(6) Uani 1 1 d . . . . .
C22 C 0.5430(3) 0.60655(9) 0.59248(10) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.7068(4) 0.72040(11) 0.67949(15) 0.0488(10) Uani 1 1 d . . . . .
C24 C 0.7439(9) 0.70798(19) 0.7372(2) 0.091(3) Uani 0.78 1 d . . P A 1
H24A H 0.789169 0.732039 0.756735 0.137 Uiso 0.78 1 calc R U P A 1
H24B H 0.806435 0.683465 0.739456 0.137 Uiso 0.78 1 calc R U P A 1
H24C H 0.659901 0.700417 0.752642 0.137 Uiso 0.78 1 calc R U P A 1
C25 C 0.8442(8) 0.7338(2) 0.6581(4) 0.096(3) Uani 0.78 1 d . . P A 1
H25A H 0.825463 0.741130 0.620488 0.145 Uiso 0.78 1 calc R U P A 1
H25B H 0.909798 0.710116 0.662547 0.145 Uiso 0.78 1 calc R U P A 1
H25C H 0.883225 0.758621 0.677987 0.145 Uiso 0.78 1 calc R U P A 1
C26 C 0.6120(8) 0.75687(16) 0.6733(3) 0.077(2) Uani 0.78 1 d . . P A 1
H26A H 0.586123 0.762584 0.635563 0.116 Uiso 0.78 1 calc R U P A 1
H26B H 0.657404 0.782045 0.690240 0.116 Uiso 0.78 1 calc R U P A 1
H26C H 0.529205 0.750307 0.690085 0.116 Uiso 0.78 1 calc R U P A 1
C27 C 0.2980(3) 0.63882(11) 0.58368(12) 0.0356(8) Uani 1 1 d . . . . .
C28 C 0.2351(4) 0.59759(13) 0.60297(15) 0.0486(9) Uani 1 1 d . . . . .
H28A H 0.279402 0.572918 0.588482 0.073 Uiso 1 1 calc R U . . .
H28B H 0.136066 0.597033 0.590975 0.073 Uiso 1 1 calc R U . . .
H28C H 0.249646 0.596536 0.641764 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2759(4) 0.64120(11) 0.52326(13) 0.0441(9) Uani 1 1 d . . . . .
H29A H 0.301534 0.669625 0.511776 0.066 Uiso 1 1 calc R U . . .
H29B H 0.178725 0.635800 0.510784 0.066 Uiso 1 1 calc R U . . .
H29C H 0.333231 0.619713 0.508454 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2179(4) 0.67609(14) 0.60505(17) 0.0595(12) Uani 1 1 d . . . . .
H30A H 0.235217 0.676657 0.643812 0.089 Uiso 1 1 calc R U . . .
H30B H 0.119080 0.672301 0.594177 0.089 Uiso 1 1 calc R U . . .
H30C H 0.248416 0.703017 0.590748 0.089 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.46365(18) 0.750000 0.0477(13) Uani 1 2 d S T P . .
H31 H 0.500002 0.433371 0.749999 0.057 Uiso 1 2 calc R U P . .
C32 C 0.5289(4) 0.48556(13) 0.70572(14) 0.0465(9) Uani 1 1 d . . . . .
H32 H 0.549857 0.470490 0.675258 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5273(4) 0.52935(12) 0.70584(12) 0.0414(8) Uani 1 1 d . . . . .
H33 H 0.545418 0.544287 0.674895 0.050 Uiso 1 1 calc R U . . .
C34 C 0.500000 0.55224(16) 0.750000 0.0354(10) Uani 1 2 d S T P . .
C35 C 0.500000 0.60033(17) 0.750000 0.0508(13) Uani 1 2 d S T P . .
H35A H 0.579707 0.610744 0.773487 0.076 Uiso 0.5 1 calc R U P . .
H35B H 0.415106 0.610744 0.762572 0.076 Uiso 0.5 1 calc R U P . .
H35C H 0.505187 0.610744 0.713941 0.076 Uiso 0.5 1 calc R U P . .
C36 C 1.000000 0.5943(3) 0.750000 0.112(4) Uani 1 2 d DS T P . .
H36 H 0.999999 0.624616 0.750000 0.135 Uiso 1 2 calc R U P . .
C37 C 0.8887(6) 0.5695(3) 0.7601(2) 0.116(3) Uani 1 1 d D . . . .
H37 H 0.807899 0.584111 0.767349 0.139 Uiso 1 1 calc R U . . .
C38 C 0.8845(6) 0.5264(3) 0.7607(2) 0.0837(18) Uani 1 1 d . . . . .
H38 H 0.805390 0.511045 0.768133 0.100 Uiso 1 1 calc R U . . .
C39 C 1.000000 0.5071(3) 0.750000 0.109(4) Uani 1 2 d DS T P . .
C40 C 1.000000 0.4591(3) 0.750000 0.212(9) Uani 1 2 d DS T P . .
H40A H 1.000091 0.448667 0.713655 0.318 Uiso 0.5 1 calc R U P . .
H40B H 0.917531 0.448667 0.764395 0.318 Uiso 0.5 1 calc R U P . .
H40C H 1.082377 0.448667 0.771950 0.318 Uiso 0.5 1 calc R U P . .
C41 C 0.8216(12) 0.7112(2) 0.5062(3) 0.149(4) Uani 1 1 d D . . . .
H41 H 0.878898 0.686719 0.510634 0.179 Uiso 1 1 calc R U . . .
C42 C 0.6806(12) 0.7101(2) 0.5088(3) 0.140(4) Uani 1 1 d D . . . .
H42 H 0.626712 0.685538 0.513765 0.168 Uiso 1 1 calc R U . . .
C43 C 0.6335(11) 0.7517(2) 0.5026(3) 0.133(3) Uani 1 1 d D . . . .
C44 C 0.4812(11) 0.7515(4) 0.5066(4) 0.234(7) Uani 1 1 d D . . . .
H44A H 0.431340 0.743055 0.472529 0.351 Uiso 1 1 calc R U . . .
H44B H 0.451943 0.780147 0.515965 0.351 Uiso 1 1 calc R U . . .
H44C H 0.461254 0.731272 0.534069 0.351 Uiso 1 1 calc R U . . .
H2 H 0.712(3) 0.4559(10) 0.5051(13) 0.021(8) Uiso 1 1 d . . . . .
C24A C 0.8539(16) 0.7176(5) 0.7028(7) 0.037(3) Uani 0.22 1 d . . P A 2
H24D H 0.864114 0.695024 0.729686 0.055 Uiso 0.22 1 calc R U P A 2
H24E H 0.882753 0.744890 0.719329 0.055 Uiso 0.22 1 calc R U P A 2
H24F H 0.911565 0.711014 0.674871 0.055 Uiso 0.22 1 calc R U P A 2
C25A C 0.681(2) 0.7600(4) 0.6422(6) 0.042(4) Uani 0.22 1 d . . P A 2
H25D H 0.713314 0.785839 0.661526 0.063 Uiso 0.22 1 calc R U P A 2
H25E H 0.581793 0.762638 0.630632 0.063 Uiso 0.22 1 calc R U P A 2
H25F H 0.730436 0.756446 0.611265 0.063 Uiso 0.22 1 calc R U P A 2
C26A C 0.6127(16) 0.7292(4) 0.7265(5) 0.030(3) Uani 0.22 1 d . . P A 2
H26D H 0.617963 0.704596 0.750482 0.045 Uiso 0.22 1 calc R U P A 2
H26E H 0.516881 0.733548 0.711293 0.045 Uiso 0.22 1 calc R U P A 2
H26F H 0.646151 0.754661 0.746279 0.045 Uiso 0.22 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 O2 1.924(2) . ?
Mg1 O1 1.994(2) 5_666 ?
Mg1 O1 2.036(2) . ?
Mg1 N2 2.088(3) . ?
Mg1 N1 2.236(2) . ?
Mg1 C1 2.797(3) . ?
Mg1 Mg1 2.8870(17) 5_666 ?
O1 C1 1.359(3) . ?
O2 C22 1.312(3) . ?
N1 C007 1.449(3) . ?
N1 C14 1.467(4) . ?
N1 H2 0.86(3) . ?
N2 C16 1.286(4) . ?
N2 C15 1.469(4) . ?
C1 C007 1.400(4) . ?
C1 C2 1.404(4) . ?
C2 C3 1.394(4) . ?
C2 C6 1.533(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 C10 1.534(4) . ?
C5 C007 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.528(5) . ?
C6 C8 1.533(4) . ?
C6 C7 1.537(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.484(6) . ?
C10 C12 1.510(6) . ?
C10 C13 1.525(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.522(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.436(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(4) . ?
C17 C22 1.425(4) . ?
C18 C19 1.363(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(5) . ?
C19 C23 1.537(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.437(4) . ?
C21 C27 1.538(4) . ?
C23 C26 1.469(7) . ?
C23 C24A 1.492(16) . ?
C23 C24 1.520(7) . ?
C23 C25 1.564(9) . ?
C23 C25A 1.566(16) . ?
C23 C26A 1.616(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.527(4) . ?
C27 C28 1.537(5) . ?
C27 C30 1.541(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.376(5) 2_656 ?
C31 C32 1.376(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.509(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35A 0.9800 2_656 ?
C35 H35B 0.9800 2_656 ?
C35 H35C 0.9800 2_656 ?
C36 C37 1.387(2) 2_756 ?
C36 C37 1.387(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.351(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.338(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.506(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40A 0.980(4) 2_756 ?
C40 H40B 0.980(3) 2_756 ?
C40 H40C 0.980(11) 2_756 ?
C41 C43 1.273(9) 7_666 ?
C41 C42 1.388(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.504(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O1 103.94(8) . 5_666 ?
O2 Mg1 O1 109.25(9) . . ?
O1 Mg1 O1 88.48(8) 5_666 . ?
O2 Mg1 N2 88.77(9) . . ?
O1 Mg1 N2 130.97(10) 5_666 . ?
O1 Mg1 N2 132.05(10) . . ?
O2 Mg1 N1 164.11(9) . . ?
O1 Mg1 N1 90.97(9) 5_666 . ?
O1 Mg1 N1 76.11(8) . . ?
N2 Mg1 N1 77.14(10) . . ?
O2 Mg1 C1 123.46(9) . . ?
O1 Mg1 C1 105.40(8) 5_666 . ?
O1 Mg1 C1 27.28(8) . . ?
N2 Mg1 C1 106.00(9) . . ?
N1 Mg1 C1 55.58(8) . . ?
O2 Mg1 Mg1 113.50(8) . 5_666 ?
O1 Mg1 Mg1 44.83(6) 5_666 5_666 ?
O1 Mg1 Mg1 43.66(6) . 5_666 ?
N2 Mg1 Mg1 157.68(9) . 5_666 ?
N1 Mg1 Mg1 80.93(7) . 5_666 ?
C1 Mg1 Mg1 63.68(6) . 5_666 ?
C1 O1 Mg1 125.89(16) . 5_666 ?
C1 O1 Mg1 109.33(16) . . ?
Mg1 O1 Mg1 91.52(8) 5_666 . ?
C22 O2 Mg1 132.60(19) . . ?
C007 N1 C14 117.9(2) . . ?
C007 N1 Mg1 100.84(16) . . ?
C14 N1 Mg1 108.71(17) . . ?
C007 N1 H2 110(2) . . ?
C14 N1 H2 108(2) . . ?
Mg1 N1 H2 111(2) . . ?
C16 N2 C15 118.3(3) . . ?
C16 N2 Mg1 123.8(2) . . ?
C15 N2 Mg1 117.65(19) . . ?
O1 C1 C007 117.6(2) . . ?
O1 C1 C2 123.3(3) . . ?
C007 C1 C2 119.2(2) . . ?
O1 C1 Mg1 43.38(12) . . ?
C007 C1 Mg1 79.22(16) . . ?
C2 C1 Mg1 152.7(2) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C6 121.5(3) . . ?
C1 C2 C6 121.2(3) . . ?
C4 C3 C2 124.1(3) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C10 122.1(3) . . ?
C3 C4 C10 120.4(3) . . ?
C4 C5 C007 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C007 C5 H5 119.9 . . ?
C9 C6 C2 111.7(3) . . ?
C9 C6 C8 106.7(3) . . ?
C2 C6 C8 110.2(3) . . ?
C9 C6 C7 108.7(3) . . ?
C2 C6 C7 109.6(3) . . ?
C8 C6 C7 109.8(3) . . ?
C5 C007 C1 121.6(3) . . ?
C5 C007 N1 123.7(3) . . ?
C1 C007 N1 114.6(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.8(4) . . ?
C11 C10 C13 108.6(5) . . ?
C12 C10 C13 106.6(4) . . ?
C11 C10 C4 109.7(3) . . ?
C12 C10 C4 112.6(3) . . ?
C13 C10 C4 109.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 109.3(2) . . ?
N1 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
N1 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N2 C15 C14 108.2(2) . . ?
N2 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
N2 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
N2 C16 C17 126.7(3) . . ?
N2 C16 H16 116.6 . . ?
C17 C16 H16 116.6 . . ?
C18 C17 C22 120.2(3) . . ?
C18 C17 C16 115.7(3) . . ?
C22 C17 C16 123.8(3) . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 116.3(3) . . ?
C18 C19 C23 121.9(3) . . ?
C20 C19 C23 121.6(3) . . ?
C21 C20 C19 124.7(3) . . ?
C21 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
C20 C21 C22 117.9(3) . . ?
C20 C21 C27 121.3(3) . . ?
C22 C21 C27 120.8(3) . . ?
O2 C22 C17 121.7(3) . . ?
O2 C22 C21 120.7(3) . . ?
C17 C22 C21 117.6(3) . . ?
C26 C23 C24 112.2(5) . . ?
C26 C23 C19 113.4(4) . . ?
C24A C23 C19 114.9(6) . . ?
C24 C23 C19 107.9(3) . . ?
C26 C23 C25 108.1(5) . . ?
C24 C23 C25 106.7(5) . . ?
C19 C23 C25 108.2(4) . . ?
C24A C23 C25A 111.6(10) . . ?
C19 C23 C25A 108.6(6) . . ?
C24A C23 C26A 108.8(8) . . ?
C19 C23 C26A 108.2(5) . . ?
C25A C23 C26A 104.2(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 110.3(3) . . ?
C29 C27 C21 109.4(3) . . ?
C28 C27 C21 110.6(3) . . ?
C29 C27 C30 107.5(3) . . ?
C28 C27 C30 106.7(3) . . ?
C21 C27 C30 112.2(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C32 120.1(5) 2_656 . ?
C32 C31 H31 120.0 2_656 . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C33 117.5(5) 2_656 . ?
C33 C34 C35 121.2(2) 2_656 . ?
C33 C34 C35 121.2(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.47(5) . 2_656 ?
H35A C35 H35A 141.1 . 2_656 ?
H35B C35 H35A 56.3 . 2_656 ?
H35C C35 H35A 56.3 . 2_656 ?
C34 C35 H35B 109.468(3) . 2_656 ?
H35A C35 H35B 56.3 . 2_656 ?
H35B C35 H35B 141.1 . 2_656 ?
H35C C35 H35B 56.3 . 2_656 ?
H35A C35 H35B 109.5 2_656 2_656 ?
C34 C35 H35C 109.47(8) . 2_656 ?
H35A C35 H35C 56.3 . 2_656 ?
H35B C35 H35C 56.3 . 2_656 ?
H35C C35 H35C 141.1 . 2_656 ?
H35A C35 H35C 109.5 2_656 2_656 ?
H35B C35 H35C 109.5 2_656 2_656 ?
C37 C36 C37 111.6(9) 2_756 . ?
C37 C36 H36 124.2 2_756 . ?
C37 C36 H36 124.2 . . ?
C38 C37 C36 126.1(8) . . ?
C38 C37 H37 117.0 . . ?
C36 C37 H37 117.0 . . ?
C39 C38 C37 115.1(7) . . ?
C39 C38 H38 122.5 . . ?
C37 C38 H38 122.5 . . ?
C38 C39 C38 126.0(9) 2_756 . ?
C38 C39 C40 117.0(4) 2_756 . ?
C38 C39 C40 117.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5(10) . 2_756 ?
H40A C40 H40A 141.1 . 2_756 ?
H40B C40 H40A 56.2 . 2_756 ?
H40C C40 H40A 56.3 . 2_756 ?
C39 C40 H40B 109.5(3) . 2_756 ?
H40A C40 H40B 56.3 . 2_756 ?
H40B C40 H40B 141.1 . 2_756 ?
H40C C40 H40B 56.3 . 2_756 ?
H40A C40 H40B 109.5 2_756 2_756 ?
C39 C40 H40C 109.47(18) . 2_756 ?
H40A C40 H40C 56.2 . 2_756 ?
H40B C40 H40C 56.3 . 2_756 ?
H40C C40 H40C 141.1 . 2_756 ?
H40A C40 H40C 109.5 2_756 2_756 ?
H40B C40 H40C 109.5 2_756 2_756 ?
C43 C41 C42 113.4(8) 7_666 . ?
C43 C41 H41 123.3 7_666 . ?
C42 C41 H41 123.3 . . ?
C43 C42 C41 106.8(9) . . ?
C43 C42 H42 126.6 . . ?
C41 C42 H42 126.6 . . ?
C41 C43 C42 139.8(9) 7_666 . ?
C41 C43 C44 112.3(9) 7_666 . ?
C42 C43 C44 107.9(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

_refine_diff_density_max         0.721
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.060

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

data_Zn(3)2
_database_code_depnum_ccdc_archive 'CCDC 2041363'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 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         ?
_chemical_formula_sum            'C30 H36 Br2 N2 O2 Zn'
_chemical_formula_weight         681.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0556(3)
_cell_length_b                   14.2825(3)
_cell_length_c                   20.6880(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.646(2)
_cell_angle_gamma                90
_cell_volume                     2956.78(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10106
_cell_measurement_theta_min      3.1060
_cell_measurement_theta_max      72.7070

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_min  0.91249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.831
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            15599
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5840
_reflns_number_gt                5538
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_refine_special_details          
; 
One tBu group (C11) disordered over two positions (50:50).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+6.4600P] 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         5840
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Br1 Br -0.01472(4) 0.24513(2) 0.32220(2) 0.04380(12) Uani 1 1 d . . . . .
Zn1 Zn 0.04140(4) 0.53936(2) 0.44286(2) 0.02360(10) Uani 1 1 d . . . . .
O1 O 0.13944(18) 0.48426(13) 0.52552(9) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.0732(2) 0.66482(16) 0.50514(12) 0.0256(5) Uani 1 1 d . . . . .
H1 H -0.000243 0.671496 0.534056 0.031 Uiso 1 1 calc R U . . .
C1 C 0.2270(3) 0.54900(19) 0.55347(13) 0.0209(5) Uani 1 1 d . . . . .
Br2 Br 0.21951(4) 0.40957(3) 0.11277(2) 0.04792(12) Uani 1 1 d . . . . .
O2 O 0.0405(2) 0.43331(14) 0.38175(10) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.1203(2) 0.62627(17) 0.37933(12) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.3454(3) 0.52273(19) 0.59105(13) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.4297(3) 0.5946(2) 0.61601(13) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.509861 0.577650 0.641470 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4037(3) 0.6895(2) 0.60594(13) 0.0227(5) Uani 1 1 d . . . . .
C5 C 0.2856(3) 0.71319(19) 0.56837(14) 0.0240(5) Uani 1 1 d . . . . .
H5 H 0.264432 0.777172 0.560105 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1994(3) 0.64416(19) 0.54312(13) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.3806(3) 0.4194(2) 0.60437(14) 0.0260(6) Uani 1 1 d . . . . .
C8 C 0.2755(3) 0.3745(2) 0.64363(17) 0.0359(7) Uani 1 1 d . . . . .
H8A H 0.188465 0.374771 0.617727 0.054 Uiso 1 1 calc R U . . .
H8B H 0.269360 0.410228 0.683672 0.054 Uiso 1 1 calc R U . . .
H8C H 0.301481 0.309852 0.654543 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5171(3) 0.4084(2) 0.64369(19) 0.0402(8) Uani 1 1 d . . . . .
H9A H 0.535891 0.341814 0.651361 0.060 Uiso 1 1 calc R U . . .
H9B H 0.516143 0.440769 0.685425 0.060 Uiso 1 1 calc R U . . .
H9C H 0.586549 0.435719 0.619423 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3878(4) 0.3669(2) 0.54048(17) 0.0400(8) Uani 1 1 d . . . . .
H10A H 0.300471 0.369355 0.514913 0.060 Uiso 1 1 calc R U . . .
H10B H 0.412258 0.301457 0.549633 0.060 Uiso 1 1 calc R U . . .
H10C H 0.455195 0.396134 0.515906 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4998(3) 0.7649(2) 0.63561(15) 0.0291(6) Uani 1 1 d . . . . .
C12 C 0.6186(8) 0.7288(6) 0.6755(5) 0.058(2) Uani 0.5 1 d . . P A 1
H12A H 0.590163 0.689933 0.710677 0.087 Uiso 0.5 1 calc R U P A 1
H12B H 0.672155 0.781404 0.694025 0.087 Uiso 0.5 1 calc R U P A 1
H12C H 0.672473 0.691048 0.648294 0.087 Uiso 0.5 1 calc R U P A 1
C13 C 0.4232(8) 0.8323(7) 0.6757(5) 0.062(3) Uani 0.5 1 d . . P A 1
H13A H 0.378052 0.796810 0.707680 0.093 Uiso 0.5 1 calc R U P A 1
H13B H 0.356647 0.866296 0.646861 0.093 Uiso 0.5 1 calc R U P A 1
H13C H 0.485666 0.876922 0.698147 0.093 Uiso 0.5 1 calc R U P A 1
C14 C 0.5449(9) 0.8250(6) 0.5800(4) 0.057(2) Uani 0.5 1 d . . P A 1
H14A H 0.598752 0.877696 0.598154 0.086 Uiso 0.5 1 calc R U P A 1
H14B H 0.466189 0.848940 0.553366 0.086 Uiso 0.5 1 calc R U P A 1
H14C H 0.598462 0.786714 0.552989 0.086 Uiso 0.5 1 calc R U P A 1
C15 C 0.0720(3) 0.74385(19) 0.45925(16) 0.0304(6) Uani 1 1 d . . . . .
H15A H 0.107869 0.800618 0.482264 0.037 Uiso 1 1 calc R U . . .
H15B H -0.020848 0.757001 0.441059 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1566(3) 0.7199(2) 0.40482(15) 0.0311(6) Uani 1 1 d . . . . .
H16A H 0.141795 0.766839 0.369640 0.037 Uiso 1 1 calc R U . . .
H16B H 0.252436 0.721093 0.421312 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1514(3) 0.6029(2) 0.32302(15) 0.0284(6) Uani 1 1 d . . . . .
H17 H 0.191667 0.649792 0.298814 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1311(3) 0.5120(2) 0.29258(15) 0.0274(6) Uani 1 1 d . . . . .
C19 C 0.1731(3) 0.5029(2) 0.23032(15) 0.0319(6) Uani 1 1 d . . . . .
H19 H 0.211187 0.555431 0.210777 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1606(3) 0.4203(2) 0.19712(15) 0.0334(7) Uani 1 1 d . . . . .
C21 C 0.1033(3) 0.3418(2) 0.22394(15) 0.0319(6) Uani 1 1 d . . . . .
H21 H 0.093257 0.284548 0.200629 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0622(3) 0.3502(2) 0.28494(15) 0.0289(6) Uani 1 1 d . . . . .
C23 C 0.0763(3) 0.4332(2) 0.32348(14) 0.0261(6) Uani 1 1 d . . . . .
C24 C 0.8953(5) 0.9537(4) 0.5721(3) 0.0714(14) Uani 1 1 d . . . . .
H24A H 0.975366 0.945532 0.602632 0.107 Uiso 1 1 calc R U . . .
H24B H 0.919200 0.985996 0.533122 0.107 Uiso 1 1 calc R U . . .
H24C H 0.857106 0.892287 0.560091 0.107 Uiso 1 1 calc R U . . .
C25 C 0.7937(4) 1.0113(3) 0.6039(2) 0.0562(11) Uani 1 1 d . . . . .
C26 C 0.8005(4) 1.0220(3) 0.6693(2) 0.0571(11) Uani 1 1 d . . . . .
H26 H 0.872245 0.994129 0.695829 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7038(6) 1.0735(4) 0.6984(3) 0.0733(14) Uani 1 1 d . . . . .
H27 H 0.709676 1.081470 0.744203 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5974(5) 1.1133(3) 0.6578(3) 0.0695(14) Uani 1 1 d . . . . .
H28 H 0.529526 1.148391 0.675639 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5944(5) 1.0999(3) 0.5923(3) 0.0682(14) Uani 1 1 d . . . . .
H29 H 0.522507 1.125911 0.564814 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6899(5) 1.0512(3) 0.5648(3) 0.0666(13) Uani 1 1 d . . . . .
H30 H 0.685325 1.044598 0.518971 0.080 Uiso 1 1 calc R U . . .
C12A C 0.5214(10) 0.7473(6) 0.7099(3) 0.054(2) Uani 0.5 1 d . . P A 2
H12D H 0.583044 0.794350 0.730182 0.081 Uiso 0.5 1 calc R U P A 2
H12E H 0.559227 0.684688 0.718109 0.081 Uiso 0.5 1 calc R U P A 2
H12F H 0.435543 0.751729 0.728402 0.081 Uiso 0.5 1 calc R U P A 2
C13A C 0.4526(7) 0.8628(5) 0.6244(4) 0.0426(17) Uani 0.5 1 d . . P A 2
H13D H 0.448125 0.877220 0.577951 0.064 Uiso 0.5 1 calc R U P A 2
H13E H 0.514854 0.905942 0.648588 0.064 Uiso 0.5 1 calc R U P A 2
H13F H 0.363580 0.869704 0.639365 0.064 Uiso 0.5 1 calc R U P A 2
C14A C 0.6382(6) 0.7537(5) 0.6096(4) 0.0430(17) Uani 0.5 1 d . . P A 2
H14D H 0.628757 0.761037 0.562279 0.065 Uiso 0.5 1 calc R U P A 2
H14E H 0.674087 0.691345 0.620911 0.065 Uiso 0.5 1 calc R U P A 2
H14F H 0.699445 0.801503 0.629176 0.065 Uiso 0.5 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
Br1 C22 1.888(3) . ?
Zn1 O2 1.972(2) . ?
Zn1 O1 2.021(2) 3_566 ?
Zn1 N2 2.026(3) . ?
Zn1 O1 2.0453(18) . ?
Zn1 N1 2.212(2) . ?
Zn1 Zn1 2.8166(8) 3_566 ?
O1 C1 1.366(3) . ?
N1 C6 1.455(3) . ?
N1 C15 1.474(4) . ?
N1 H1 1.0000 . ?
C1 C6 1.399(4) . ?
C1 C2 1.408(4) . ?
Br2 C20 1.903(3) . ?
O2 C23 1.291(4) . ?
N2 C17 1.279(4) . ?
N2 C16 1.470(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.536(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C11 1.535(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C7 C10 1.528(4) . ?
C7 C9 1.533(4) . ?
C7 C8 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.477(8) . ?
C11 C13A 1.487(8) . ?
C11 C13 1.527(8) . ?
C11 C14 1.539(9) . ?
C11 C14A 1.549(7) . ?
C11 C12A 1.552(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.516(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.450(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(4) . ?
C18 C23 1.430(4) . ?
C19 C20 1.365(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(5) . ?
C21 C22 1.371(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.428(4) . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.357(7) . ?
C25 C30 1.379(7) . ?
C26 C27 1.402(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 97.56(8) . 3_566 ?
O2 Zn1 N2 91.84(10) . . ?
O1 Zn1 N2 137.30(9) 3_566 . ?
O2 Zn1 O1 102.24(8) . . ?
O1 Zn1 O1 92.31(7) 3_566 . ?
N2 Zn1 O1 126.22(9) . . ?
O2 Zn1 N1 170.68(9) . . ?
O1 Zn1 N1 91.72(8) 3_566 . ?
N2 Zn1 N1 80.68(10) . . ?
O1 Zn1 N1 78.14(8) . . ?
O2 Zn1 Zn1 104.38(6) . 3_566 ?
O1 Zn1 Zn1 46.52(5) 3_566 3_566 ?
N2 Zn1 Zn1 162.99(7) . 3_566 ?
O1 Zn1 Zn1 45.79(6) . 3_566 ?
N1 Zn1 Zn1 82.66(7) . 3_566 ?
C1 O1 Zn1 122.64(17) . 3_566 ?
C1 O1 Zn1 109.34(16) . . ?
Zn1 O1 Zn1 87.69(7) 3_566 . ?
C6 N1 C15 117.0(2) . . ?
C6 N1 Zn1 102.64(17) . . ?
C15 N1 Zn1 104.69(18) . . ?
C6 N1 H1 110.6 . . ?
C15 N1 H1 110.6 . . ?
Zn1 N1 H1 110.6 . . ?
O1 C1 C6 118.9(2) . . ?
O1 C1 C2 121.9(2) . . ?
C6 C1 C2 119.2(2) . . ?
C23 O2 Zn1 127.92(19) . . ?
C17 N2 C16 119.3(3) . . ?
C17 N2 Zn1 125.3(2) . . ?
C16 N2 Zn1 115.1(2) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C7 121.3(2) . . ?
C1 C2 C7 121.5(2) . . ?
C4 C3 C2 124.2(2) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C11 121.5(2) . . ?
C5 C4 C11 121.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 N1 122.8(2) . . ?
C1 C6 N1 115.4(2) . . ?
C10 C7 C9 107.0(3) . . ?
C10 C7 C8 110.2(3) . . ?
C9 C7 C8 107.7(3) . . ?
C10 C7 C2 110.2(2) . . ?
C9 C7 C2 111.8(2) . . ?
C8 C7 C2 109.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 109.9(6) . . ?
C12 C11 C4 114.9(4) . . ?
C13A C11 C4 114.7(3) . . ?
C13 C11 C4 109.1(4) . . ?
C12 C11 C14 109.3(6) . . ?
C13 C11 C14 104.8(6) . . ?
C4 C11 C14 108.2(4) . . ?
C13A C11 C14A 109.1(5) . . ?
C4 C11 C14A 109.9(3) . . ?
C13A C11 C12A 108.5(5) . . ?
C4 C11 C12A 107.7(4) . . ?
C14A C11 C12A 106.5(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.6(2) . . ?
N1 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C15 109.5(2) . . ?
N2 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C18 126.3(3) . . ?
N2 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
C19 C18 C23 120.2(3) . . ?
C19 C18 C17 116.1(3) . . ?
C23 C18 C17 123.7(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 Br2 120.6(2) . . ?
C21 C20 Br2 118.4(3) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 C23 124.4(3) . . ?
C21 C22 Br1 118.6(2) . . ?
C23 C22 Br1 117.0(2) . . ?
O2 C23 C22 120.0(3) . . ?
O2 C23 C18 124.9(3) . . ?
C22 C23 C18 115.1(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.9(5) . . ?
C26 C25 C24 121.6(4) . . ?
C30 C25 C24 118.4(5) . . ?
C25 C26 C27 121.2(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.2(5) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 122.7(5) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C25 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

_refine_diff_density_max         2.145
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Mg(3)2
_database_code_depnum_ccdc_archive 'CCDC 2041366'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 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         ?
_chemical_formula_sum            'C30 H36 Br2 Mg N2 O2'
_chemical_formula_weight         640.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0761(5)
_cell_length_b                   14.3226(7)
_cell_length_c                   20.665(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.011(10)
_cell_angle_gamma                90
_cell_volume                     2965.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5861
_cell_measurement_theta_min      3.7930
_cell_measurement_theta_max      70.9450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.896
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_T_min  0.58258
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.533
_oxdiff_exptl_absorpt_empirical_full_max 1.829
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_reflns_number            11526
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.762
_diffrn_reflns_theta_max         70.649
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5538
_reflns_number_gt                4914
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0832P)²+1.4127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Br1 Br -0.02375(4) 0.25283(3) 0.31936(2) 0.04190(15) Uani 1 1 d . . . . .
Mg1 Mg 0.03957(9) 0.53950(7) 0.44221(4) 0.0232(2) Uani 1 1 d . . . . .
O1 O 0.13497(19) 0.48833(14) 0.52531(9) 0.0225(4) Uani 1 1 d . . . . .
N1 N 0.0761(2) 0.66809(17) 0.50151(12) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.2263(3) 0.5514(2) 0.55195(13) 0.0216(6) Uani 1 1 d . . . . .
Br2 Br 0.22526(4) 0.40844(3) 0.11128(2) 0.04405(15) Uani 1 1 d . . . . .
O2 O 0.0395(2) 0.44120(15) 0.37804(10) 0.0292(5) Uani 1 1 d . . . . .
N2 N 0.1262(2) 0.62801(18) 0.37703(12) 0.0255(5) Uani 1 1 d . . . . .
C2 C 0.3444(3) 0.5238(2) 0.59064(13) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.4300(3) 0.5952(2) 0.61558(14) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.5094 0.5778 0.6417 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4061(3) 0.6898(2) 0.60454(13) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.2899(3) 0.7149(2) 0.56629(13) 0.0236(6) Uani 1 1 d . . . . .
H5 H 0.2706 0.7789 0.5577 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2017(3) 0.6462(2) 0.54063(13) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.3765(3) 0.4209(2) 0.60464(15) 0.0273(7) Uani 1 1 d . . . . .
C8 C 0.2706(3) 0.3775(2) 0.64356(17) 0.0349(7) Uani 1 1 d . . . . .
H8A H 0.2675 0.4119 0.6843 0.052 Uiso 1 1 calc R U . . .
H8B H 0.2934 0.3121 0.6532 0.052 Uiso 1 1 calc R U . . .
H8C H 0.1832 0.3807 0.6179 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3816(4) 0.3669(3) 0.54040(17) 0.0408(8) Uani 1 1 d . . . . .
H9A H 0.2954 0.3724 0.5139 0.061 Uiso 1 1 calc R U . . .
H9B H 0.4008 0.3010 0.5499 0.061 Uiso 1 1 calc R U . . .
H9C H 0.4519 0.3932 0.5165 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5126(3) 0.4084(2) 0.64385(19) 0.0384(8) Uani 1 1 d . . . . .
H10A H 0.5811 0.4400 0.6215 0.058 Uiso 1 1 calc R U . . .
H10B H 0.5337 0.3417 0.6479 0.058 Uiso 1 1 calc R U . . .
H10C H 0.5104 0.4355 0.6873 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5041(3) 0.7633(2) 0.63569(15) 0.0279(7) Uani 1 1 d . . . . .
C12 C 0.4598(5) 0.8623(3) 0.6212(3) 0.0449(12) Uani 0.75 1 d . . P A 2
H12A H 0.5229 0.9056 0.6447 0.067 Uiso 0.75 1 calc R U P A 2
H12B H 0.3707 0.8718 0.6350 0.067 Uiso 0.75 1 calc R U P A 2
H12C H 0.4571 0.8739 0.5743 0.067 Uiso 0.75 1 calc R U P A 2
C13 C 0.6425(5) 0.7510(4) 0.6125(3) 0.0458(13) Uani 0.75 1 d . . P A 2
H13A H 0.6369 0.7615 0.5654 0.069 Uiso 0.75 1 calc R U P A 2
H13B H 0.6747 0.6875 0.6224 0.069 Uiso 0.75 1 calc R U P A 2
H13C H 0.7045 0.7961 0.6348 0.069 Uiso 0.75 1 calc R U P A 2
C14 C 0.5178(7) 0.7492(4) 0.7100(2) 0.0552(16) Uani 0.75 1 d . . P A 2
H14A H 0.5790 0.7961 0.7308 0.083 Uiso 0.75 1 calc R U P A 2
H14B H 0.5530 0.6866 0.7205 0.083 Uiso 0.75 1 calc R U P A 2
H14C H 0.4301 0.7559 0.7260 0.083 Uiso 0.75 1 calc R U P A 2
C15 C 0.0781(3) 0.7471(2) 0.45580(16) 0.0291(7) Uani 1 1 d . . . . .
H15A H 0.1148 0.8032 0.4792 0.035 Uiso 1 1 calc R U . . .
H15B H -0.0139 0.7614 0.4367 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1639(3) 0.7217(2) 0.40211(15) 0.0298(7) Uani 1 1 d . . . . .
H16A H 0.1507 0.7681 0.3665 0.036 Uiso 1 1 calc R U . . .
H16B H 0.2593 0.7223 0.4194 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1580(3) 0.6058(2) 0.32050(14) 0.0266(6) Uani 1 1 d . . . . .
C18 C 0.1363(3) 0.5148(2) 0.28983(14) 0.0261(6) Uani 1 1 d . . . . .
C19 C 0.0769(3) 0.4379(2) 0.32021(14) 0.0246(6) Uani 1 1 d . . . . .
C20 C 0.0612(3) 0.3549(2) 0.28234(14) 0.0283(6) Uani 1 1 d . . . . .
C21 C 0.1032(3) 0.3455(2) 0.22195(15) 0.0314(7) Uani 1 1 d . . . . .
H21 H 0.0914 0.2883 0.1988 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1639(3) 0.4216(3) 0.19510(15) 0.0322(7) Uani 1 1 d . . . . .
C23 C 0.1796(3) 0.5043(2) 0.22767(15) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.2202 0.5555 0.2082 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1013(4) 1.0519(4) 0.4261(2) 0.0573(11) Uani 1 1 d . . . . .
H24A H 0.1381 1.1140 0.4368 0.086 Uiso 1 1 calc R U . . .
H24B H 0.0763 1.0220 0.4657 0.086 Uiso 1 1 calc R U . . .
H24C H 0.0222 1.0579 0.3944 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2040(4) 0.9938(3) 0.39759(19) 0.0428(9) Uani 1 1 d . . . . .
C26 C 0.1986(4) 0.9812(3) 0.33096(19) 0.0472(9) Uani 1 1 d . . . . .
H26 H 0.1279 1.0084 0.3032 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2962(5) 0.9289(3) 0.3042(2) 0.0539(11) Uani 1 1 d . . . . .
H27 H 0.2918 0.9199 0.2585 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4009(5) 0.8897(3) 0.3456(2) 0.0542(11) Uani 1 1 d . . . . .
H28 H 0.4683 0.8542 0.3281 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4050(4) 0.9030(3) 0.4112(2) 0.0510(10) Uani 1 1 d . . . . .
H29 H 0.4760 0.8768 0.4392 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3086(4) 0.9534(3) 0.43693(19) 0.0459(9) Uani 1 1 d . . . . .
H30 H 0.3130 0.9611 0.4828 0.055 Uiso 1 1 calc R U . . .
C12A C 0.5528(18) 0.8234(12) 0.5797(8) 0.050(4) Uani 0.25 1 d . . P A 1
H12D H 0.6085 0.8747 0.5984 0.076 Uiso 0.25 1 calc R U P A 1
H12E H 0.4754 0.8488 0.5528 0.076 Uiso 0.25 1 calc R U P A 1
H12F H 0.6050 0.7842 0.5529 0.076 Uiso 0.25 1 calc R U P A 1
C13A C 0.6257(16) 0.7230(12) 0.6735(10) 0.057(5) Uani 0.25 1 d . . P A 1
H13D H 0.5988 0.6827 0.7081 0.086 Uiso 0.25 1 calc R U P A 1
H13E H 0.6820 0.7738 0.6927 0.086 Uiso 0.25 1 calc R U P A 1
H13F H 0.6759 0.6863 0.6443 0.086 Uiso 0.25 1 calc R U P A 1
C14A C 0.4255(16) 0.8288(14) 0.6775(10) 0.061(5) Uani 0.25 1 d . . P A 1
H14D H 0.3846 0.7920 0.7101 0.091 Uiso 0.25 1 calc R U P A 1
H14E H 0.3555 0.8610 0.6494 0.091 Uiso 0.25 1 calc R U P A 1
H14F H 0.4865 0.8749 0.6994 0.091 Uiso 0.25 1 calc R U P A 1
H4 H 0.205(3) 0.653(2) 0.2940(16) 0.023(8) Uiso 1 1 d . . . . .
H6 H 0.015(4) 0.677(3) 0.5265(19) 0.034(10) Uiso 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
Br1 C20 1.895(3) . ?
Mg1 O2 1.934(2) . ?
Mg1 O1 1.987(2) 3_566 ?
Mg1 O1 2.016(2) . ?
Mg1 N2 2.105(3) . ?
Mg1 N1 2.221(3) . ?
O1 C1 1.364(3) . ?
O1 Mg1 1.987(2) 3_566 ?
N1 C6 1.463(3) . ?
N1 C15 1.475(4) . ?
N1 H6 0.85(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.418(4) . ?
Br2 C22 1.909(3) . ?
O2 C19 1.291(4) . ?
N2 C17 1.283(4) . ?
N2 C16 1.474(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.530(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C11 1.536(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C7 C10 1.529(4) . ?
C7 C8 1.534(5) . ?
C7 C9 1.542(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13A 1.497(14) . ?
C11 C12 1.508(6) . ?
C11 C13 1.532(6) . ?
C11 C14 1.541(6) . ?
C11 C14A 1.549(16) . ?
C11 C12A 1.562(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.455(4) . ?
C17 H4 1.01(3) . ?
C18 C23 1.407(4) . ?
C18 C19 1.430(4) . ?
C19 C20 1.423(4) . ?
C20 C21 1.366(4) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.496(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.384(6) . ?
C25 C30 1.388(5) . ?
C26 C27 1.395(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 O1 98.56(9) . 3_566 ?
O2 Mg1 O1 106.57(10) . . ?
O1 Mg1 O1 89.96(8) 3_566 . ?
O2 Mg1 N2 88.28(10) . . ?
O1 Mg1 N2 141.07(10) 3_566 . ?
O1 Mg1 N2 124.85(10) . . ?
O2 Mg1 N1 165.92(11) . . ?
O1 Mg1 N1 94.65(10) 3_566 . ?
O1 Mg1 N1 78.16(9) . . ?
N2 Mg1 N1 78.34(10) . . ?
C1 O1 Mg1 125.45(18) . 3_566 ?
C1 O1 Mg1 110.14(17) . . ?
Mg1 O1 Mg1 90.04(8) 3_566 . ?
C6 N1 C15 116.7(2) . . ?
C6 N1 Mg1 102.20(18) . . ?
C15 N1 Mg1 107.16(18) . . ?
C6 N1 H6 110(3) . . ?
C15 N1 H6 110(3) . . ?
Mg1 N1 H6 111(3) . . ?
O1 C1 C6 118.5(2) . . ?
O1 C1 C2 122.2(3) . . ?
C6 C1 C2 119.3(3) . . ?
C19 O2 Mg1 133.0(2) . . ?
C17 N2 C16 117.8(3) . . ?
C17 N2 Mg1 126.4(2) . . ?
C16 N2 Mg1 115.6(2) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C7 121.6(2) . . ?
C1 C2 C7 121.6(3) . . ?
C4 C3 C2 124.2(3) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C11 121.9(3) . . ?
C3 C4 C11 120.4(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 N1 122.7(3) . . ?
C1 C6 N1 115.4(2) . . ?
C10 C7 C2 111.9(2) . . ?
C10 C7 C8 108.0(3) . . ?
C2 C7 C8 110.2(3) . . ?
C10 C7 C9 106.8(3) . . ?
C2 C7 C9 110.2(2) . . ?
C8 C7 C9 109.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 107.8(4) . . ?
C13A C11 C4 114.2(6) . . ?
C12 C11 C4 113.4(3) . . ?
C13 C11 C4 110.9(3) . . ?
C12 C11 C14 108.4(4) . . ?
C13 C11 C14 107.9(4) . . ?
C4 C11 C14 108.4(3) . . ?
C13A C11 C14A 112.4(11) . . ?
C4 C11 C14A 107.8(6) . . ?
C13A C11 C12A 107.1(11) . . ?
C4 C11 C12A 107.7(6) . . ?
C14A C11 C12A 107.3(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.3(3) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N2 C16 C15 109.2(2) . . ?
N2 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C18 125.3(3) . . ?
N2 C17 H4 120.2(19) . . ?
C18 C17 H4 114.5(19) . . ?
C23 C18 C19 120.2(3) . . ?
C23 C18 C17 116.5(3) . . ?
C19 C18 C17 123.3(3) . . ?
O2 C19 C20 120.9(3) . . ?
O2 C19 C18 123.7(3) . . ?
C20 C19 C18 115.5(3) . . ?
C21 C20 C19 123.9(3) . . ?
C21 C20 Br1 119.3(2) . . ?
C19 C20 Br1 116.8(2) . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 Br2 120.1(3) . . ?
C21 C22 Br2 118.8(3) . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.5(4) . . ?
C26 C25 C24 120.5(4) . . ?
C30 C25 C24 121.0(4) . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_Mg_tetramer
_database_code_depnum_ccdc_archive 'CCDC 2041367'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 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         ?
_chemical_formula_sum            'C27 H36 Cl2 Mg2 N2 O2'
_chemical_formula_weight         540.10

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

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

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

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

_cell_length_a                   10.8720(12)
_cell_length_b                   11.0298(10)
_cell_length_c                   13.0224(12)
_cell_angle_alpha                112.876(9)
_cell_angle_beta                 100.644(8)
_cell_angle_gamma                93.112(8)
_cell_volume                     1400.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1130
_cell_measurement_theta_min      3.7730
_cell_measurement_theta_max      64.1370

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.729
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_T_min  0.79025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.772
_oxdiff_exptl_absorpt_empirical_full_max 1.613
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            8571
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.780
_diffrn_reflns_theta_max         71.978
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5278
_reflns_number_gt                3144
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0741P)²+0.8605P] 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         5278
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Cl1 Cl 0.5593(2) 0.54765(18) 0.20685(15) 0.1090(8) Uani 1 1 d . . . . .
Mg1 Mg 0.43426(14) 0.10114(16) 0.47584(13) 0.0403(4) Uani 1 1 d . . . . .
O1 O 0.5364(3) 0.0847(3) 0.6155(2) 0.0374(7) Uani 1 1 d . . . . .
N1 N 0.2840(3) 0.0447(4) 0.5333(3) 0.0378(8) Uani 1 1 d . . . . .
C1 C 0.4618(4) 0.1091(4) 0.6959(4) 0.0360(9) Uani 1 1 d . . . . .
Cl2 Cl 0.79249(18) 0.21293(18) 0.35731(19) 0.0930(6) Uani 1 1 d . . . . .
Mg2 Mg 0.7260(2) 0.1583(2) 0.5399(2) 0.0745(6) Uani 1 1 d . . . . .
O2 O 0.5755(3) 0.2060(3) 0.4583(3) 0.0476(8) Uani 1 1 d . . . . .
N2 N 0.3243(4) 0.2488(4) 0.4674(3) 0.0469(9) Uani 1 1 d . . . . .
C2 C 0.3299(4) 0.0974(4) 0.6551(3) 0.0356(9) Uani 1 1 d . . . . .
C3 C 0.2512(4) 0.1292(5) 0.7314(4) 0.0406(10) Uani 1 1 d . . . . .
H3 H 0.1629 0.1229 0.7035 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2993(4) 0.1703(5) 0.8483(4) 0.0409(10) Uani 1 1 d . . . . .
C5 C 0.4272(4) 0.1770(5) 0.8856(4) 0.0467(11) Uani 1 1 d . . . . .
H5 H 0.4603 0.2037 0.9652 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5114(4) 0.1467(5) 0.8126(4) 0.0421(10) Uani 1 1 d . . . . .
C7 C 0.2105(5) 0.2074(7) 0.9312(4) 0.0601(15) Uani 1 1 d . . . . .
C8 C 0.1608(8) 0.3350(8) 0.9326(8) 0.118(3) Uani 1 1 d . . . . .
H8A H 0.1235 0.3230 0.8542 0.176 Uiso 1 1 calc R U . . .
H8B H 0.2306 0.4085 0.9663 0.176 Uiso 1 1 calc R U . . .
H8C H 0.0963 0.3554 0.9781 0.176 Uiso 1 1 calc R U . . .
C9 C 0.0984(6) 0.1028(8) 0.8924(6) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.1271 0.0173 0.8835 0.130 Uiso 1 1 calc R U . . .
H9B H 0.0484 0.0955 0.8190 0.130 Uiso 1 1 calc R U . . .
H9C H 0.0463 0.1271 0.9494 0.130 Uiso 1 1 calc R U . . .
C10 C 0.2783(7) 0.2309(15) 1.0503(6) 0.192(7) Uani 1 1 d . . . . .
H10A H 0.2231 0.2672 1.1033 0.288 Uiso 1 1 calc R U . . .
H10B H 0.3554 0.2942 1.0733 0.288 Uiso 1 1 calc R U . . .
H10C H 0.3006 0.1467 1.0520 0.288 Uiso 1 1 calc R U . . .
C11 C 0.6520(5) 0.1594(8) 0.8630(4) 0.073(2) Uani 1 1 d . . . . .
C12 C 0.7191(6) 0.2843(8) 0.8651(8) 0.125(4) Uani 1 1 d . . . . .
H12A H 0.7017 0.2822 0.7878 0.187 Uiso 1 1 calc R U . . .
H12B H 0.8103 0.2895 0.8922 0.187 Uiso 1 1 calc R U . . .
H12C H 0.6887 0.3621 0.9166 0.187 Uiso 1 1 calc R U . . .
C13 C 0.7120(5) 0.0393(7) 0.7954(5) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.7183 0.0414 0.7220 0.111 Uiso 1 1 calc R U . . .
H13B H 0.6594 -0.0428 0.7818 0.111 Uiso 1 1 calc R U . . .
H13C H 0.7966 0.0426 0.8394 0.111 Uiso 1 1 calc R U . . .
C14 C 0.6744(7) 0.1688(13) 0.9861(5) 0.167(6) Uani 1 1 d . . . . .
H14A H 0.7611 0.1537 1.0097 0.250 Uiso 1 1 calc R U . . .
H14B H 0.6148 0.1014 0.9896 0.250 Uiso 1 1 calc R U . . .
H14C H 0.6617 0.2573 1.0374 0.250 Uiso 1 1 calc R U . . .
C15 C 0.1735(4) 0.1009(6) 0.4940(4) 0.0483(12) Uani 1 1 d . . . . .
H15A H 0.1078 0.0978 0.5368 0.058 Uiso 1 1 calc R U . . .
H15B H 0.1373 0.0466 0.4118 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2110(5) 0.2438(6) 0.5121(4) 0.0548(13) Uani 1 1 d . . . . .
H16A H 0.1415 0.2741 0.4715 0.066 Uiso 1 1 calc R U . . .
H16B H 0.2286 0.3026 0.5946 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3495(5) 0.3365(5) 0.4303(4) 0.0531(13) Uani 1 1 d . . . . .
H17 H 0.2917 0.3984 0.4316 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4616(5) 0.3477(5) 0.3860(4) 0.0505(12) Uani 1 1 d . . . . .
C19 C 0.4607(6) 0.4309(5) 0.3269(4) 0.0619(15) Uani 1 1 d . . . . .
H19 H 0.3906 0.4771 0.3197 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5612(7) 0.4460(6) 0.2794(5) 0.0725(19) Uani 1 1 d . . . . .
C21 C 0.6614(7) 0.3788(6) 0.2881(5) 0.0726(18) Uani 1 1 d . . . . .
H21 H 0.7294 0.3874 0.2538 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6636(6) 0.2980(5) 0.3473(5) 0.0601(14) Uani 1 1 d . . . . .
C23 C 0.5670(5) 0.2812(5) 0.3990(4) 0.0504(12) Uani 1 1 d . . . . .
C24 C 0.8889(6) 0.2865(7) 0.6525(7) 0.091(2) Uani 1 1 d . . . . .
H24A H 0.9034 0.2733 0.7245 0.109 Uiso 1 1 calc R U . . .
H24B H 0.9625 0.2614 0.6179 0.109 Uiso 1 1 calc R U . . .
C25 C 0.8823(6) 0.4351(8) 0.6814(8) 0.112(3) Uani 1 1 d . . . . .
H25A H 0.8565 0.4454 0.6085 0.134 Uiso 1 1 calc R U . . .
H25B H 0.8145 0.4615 0.7236 0.134 Uiso 1 1 calc R U . . .
C26 C 0.9952(8) 0.5269(9) 0.7472(9) 0.125(4) Uani 1 1 d . . . . .
H26A H 1.0648 0.4985 0.7077 0.150 Uiso 1 1 calc R U . . .
H26B H 1.0183 0.5220 0.8225 0.150 Uiso 1 1 calc R U . . .
C27 C 0.9849(7) 0.6681(8) 0.7662(7) 0.106(3) Uani 1 1 d . . . . .
H27A H 0.9810 0.6781 0.6942 0.159 Uiso 1 1 calc R U . . .
H27B H 1.0589 0.7257 0.8233 0.159 Uiso 1 1 calc R U . . .
H27C H 0.9081 0.6931 0.7937 0.159 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
Cl1 C20 1.724(5) . ?
Mg1 O2 1.973(3) . ?
Mg1 O1 2.008(3) 2_656 ?
Mg1 O1 2.026(3) . ?
Mg1 N1 2.078(4) . ?
Mg1 N2 2.097(4) . ?
Mg1 C2 2.791(4) . ?
Mg1 C1 2.792(4) . ?
Mg1 Mg1 2.919(3) 2_656 ?
Mg1 Mg2 3.090(3) . ?
Mg1 Mg2 3.183(3) 2_656 ?
O1 C1 1.395(5) . ?
O1 Mg1 2.008(3) 2_656 ?
O1 Mg2 2.658(4) . ?
N1 C2 1.436(5) . ?
N1 C15 1.480(5) . ?
N1 Mg2 2.051(4) 2_656 ?
C1 C6 1.397(6) . ?
C1 C2 1.414(5) . ?
Cl2 C22 1.741(6) . ?
Cl2 Mg2 2.871(3) . ?
Mg2 O2 1.993(4) . ?
Mg2 N1 2.051(4) 2_656 ?
Mg2 C24 2.108(7) . ?
Mg2 Mg1 3.183(3) 2_656 ?
O2 C23 1.331(6) . ?
N2 C17 1.276(7) . ?
N2 C16 1.463(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.393(6) . ?
C4 C5 1.373(6) . ?
C4 C7 1.533(6) . ?
C5 C6 1.401(6) . ?
C6 C11 1.524(6) . ?
C7 C9 1.496(8) . ?
C7 C10 1.503(8) . ?
C7 C8 1.530(10) . ?
C11 C12 1.511(11) . ?
C11 C13 1.534(8) . ?
C11 C14 1.538(9) . ?
C15 C16 1.520(8) . ?
C17 C18 1.460(7) . ?
C18 C19 1.408(7) . ?
C18 C23 1.413(7) . ?
C19 C20 1.383(9) . ?
C20 C21 1.362(9) . ?
C21 C22 1.385(8) . ?
C22 C23 1.388(7) . ?
C24 C25 1.541(10) . ?
C25 C26 1.439(10) . ?
C26 C27 1.492(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
O2 Mg1 O1 100.98(14) . 2_656 ?
O2 Mg1 O1 94.00(14) . . ?
O1 Mg1 O1 87.28(13) 2_656 . ?
O2 Mg1 N1 162.90(16) . . ?
O1 Mg1 N1 95.51(15) 2_656 . ?
O1 Mg1 N1 82.22(13) . . ?
O2 Mg1 N2 87.39(16) . . ?
O1 Mg1 N2 142.52(16) 2_656 . ?
O1 Mg1 N2 128.91(15) . . ?
N1 Mg1 N2 82.20(16) . . ?
O2 Mg1 C2 136.80(15) . . ?
O1 Mg1 C2 107.92(13) 2_656 . ?
O1 Mg1 C2 56.98(12) . . ?
N1 Mg1 C2 30.01(13) . . ?
N2 Mg1 C2 88.61(14) . . ?
O2 Mg1 C1 113.57(15) . . ?
O1 Mg1 C1 102.77(13) 2_656 . ?
O1 Mg1 C1 28.38(11) . . ?
N1 Mg1 C1 57.58(13) . . ?
N2 Mg1 C1 107.12(14) . . ?
C2 Mg1 C1 29.34(11) . . ?
O2 Mg1 Mg1 100.34(12) . 2_656 ?
O1 Mg1 Mg1 43.88(9) 2_656 2_656 ?
O1 Mg1 Mg1 43.40(9) . 2_656 ?
N1 Mg1 Mg1 88.40(12) . 2_656 ?
N2 Mg1 Mg1 169.02(14) . 2_656 ?
C2 Mg1 Mg1 80.41(10) . 2_656 ?
C1 Mg1 Mg1 62.71(10) . 2_656 ?
O2 Mg1 Mg2 39.04(11) . . ?
O1 Mg1 Mg2 83.76(10) 2_656 . ?
O1 Mg1 Mg2 58.25(10) . . ?
N1 Mg1 Mg2 140.47(12) . . ?
N2 Mg1 Mg2 121.13(14) . . ?
C2 Mg1 Mg2 113.08(11) . . ?
C1 Mg1 Mg2 83.92(10) . . ?
Mg1 Mg1 Mg2 63.90(7) 2_656 . ?
O2 Mg1 Mg2 156.71(12) . 2_656 ?
O1 Mg1 Mg2 56.26(10) 2_656 2_656 ?
O1 Mg1 Mg2 81.05(11) . 2_656 ?
N1 Mg1 Mg2 39.26(11) . 2_656 ?
N2 Mg1 Mg2 113.48(14) . 2_656 ?
C2 Mg1 Mg2 57.77(11) . 2_656 ?
C1 Mg1 Mg2 71.48(10) . 2_656 ?
Mg1 Mg1 Mg2 60.66(7) 2_656 2_656 ?
Mg2 Mg1 Mg2 124.56(6) . 2_656 ?
C1 O1 Mg1 120.7(3) . 2_656 ?
C1 O1 Mg1 108.0(2) . . ?
Mg1 O1 Mg1 92.72(13) 2_656 . ?
C1 O1 Mg2 151.3(3) . . ?
Mg1 O1 Mg2 84.82(11) 2_656 . ?
Mg1 O1 Mg2 81.35(11) . . ?
C2 N1 C15 115.0(3) . . ?
C2 N1 Mg2 111.7(3) . 2_656 ?
C15 N1 Mg2 116.4(3) . 2_656 ?
C2 N1 Mg1 103.6(3) . . ?
C15 N1 Mg1 107.3(3) . . ?
Mg2 N1 Mg1 100.87(17) 2_656 . ?
O1 C1 C6 123.3(4) . . ?
O1 C1 C2 116.9(4) . . ?
C6 C1 C2 119.8(4) . . ?
O1 C1 Mg1 43.63(17) . . ?
C6 C1 Mg1 159.6(3) . . ?
C2 C1 Mg1 75.3(2) . . ?
C22 Cl2 Mg2 91.99(18) . . ?
O2 Mg2 N1 107.39(16) . 2_656 ?
O2 Mg2 C24 127.6(3) . . ?
N1 Mg2 C24 123.6(2) 2_656 . ?
O2 Mg2 O1 76.44(13) . . ?
N1 Mg2 O1 78.78(14) 2_656 . ?
C24 Mg2 O1 121.9(3) . . ?
O2 Mg2 Cl2 71.08(12) . . ?
N1 Mg2 Cl2 98.16(14) 2_656 . ?
C24 Mg2 Cl2 89.2(3) . . ?
O1 Mg2 Cl2 144.83(11) . . ?
O2 Mg2 Mg1 38.57(10) . . ?
N1 Mg2 Mg1 84.32(12) 2_656 . ?
C24 Mg2 Mg1 147.2(2) . . ?
O1 Mg2 Mg1 40.40(7) . . ?
Cl2 Mg2 Mg1 104.55(8) . . ?
O2 Mg2 Mg1 91.69(12) . 2_656 ?
N1 Mg2 Mg1 39.87(11) 2_656 2_656 ?
C24 Mg2 Mg1 135.0(3) . 2_656 ?
O1 Mg2 Mg1 38.92(7) . 2_656 ?
Cl2 Mg2 Mg1 128.28(9) . 2_656 ?
Mg1 Mg2 Mg1 55.44(6) . 2_656 ?
C23 O2 Mg1 126.7(3) . . ?
C23 O2 Mg2 130.8(3) . . ?
Mg1 O2 Mg2 102.39(16) . . ?
C17 N2 C16 121.5(4) . . ?
C17 N2 Mg1 126.4(3) . . ?
C16 N2 Mg1 112.1(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 N1 123.2(4) . . ?
C1 C2 N1 116.8(3) . . ?
C3 C2 Mg1 157.5(3) . . ?
C1 C2 Mg1 75.4(2) . . ?
N1 C2 Mg1 46.36(19) . . ?
C2 C3 C4 121.1(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C7 121.9(4) . . ?
C3 C4 C7 120.1(4) . . ?
C4 C5 C6 123.4(4) . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C11 119.3(4) . . ?
C1 C6 C11 122.9(4) . . ?
C9 C7 C10 109.6(7) . . ?
C9 C7 C4 111.6(5) . . ?
C10 C7 C4 111.4(5) . . ?
C9 C7 C8 107.2(6) . . ?
C10 C7 C8 109.1(8) . . ?
C4 C7 C8 107.9(5) . . ?
C12 C11 C6 109.2(6) . . ?
C12 C11 C13 109.4(5) . . ?
C6 C11 C13 112.5(5) . . ?
C12 C11 C14 108.4(7) . . ?
C6 C11 C14 110.8(5) . . ?
C13 C11 C14 106.4(6) . . ?
N1 C15 C16 110.9(4) . . ?
N2 C16 C15 108.0(4) . . ?
N2 C17 C18 124.1(4) . . ?
C19 C18 C23 119.7(5) . . ?
C19 C18 C17 116.0(5) . . ?
C23 C18 C17 124.3(4) . . ?
C20 C19 C18 120.5(6) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 Cl1 119.5(5) . . ?
C19 C20 Cl1 120.3(6) . . ?
C20 C21 C22 119.6(6) . . ?
C21 C22 C23 122.8(6) . . ?
C21 C22 Cl2 118.9(5) . . ?
C23 C22 Cl2 118.2(4) . . ?
O2 C23 C22 120.6(5) . . ?
O2 C23 C18 122.4(4) . . ?
C22 C23 C18 117.0(5) . . ?
C25 C24 Mg2 114.5(5) . . ?
C26 C25 C24 117.4(7) . . ?
C25 C26 C27 114.8(8) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Zn(2)2
_database_code_depnum_ccdc_archive 'CCDC 2041362'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 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         ?
_chemical_formula_sum            'C30 H36 Cl2 N2 O2 Zn'
_chemical_formula_weight         592.88

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

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

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

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

_cell_length_a                   9.8683(8)
_cell_length_b                   14.2238(12)
_cell_length_c                   20.5519(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.567(5)
_cell_angle_gamma                90
_cell_volume                     2875.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3277
_cell_measurement_theta_min      3.7760
_cell_measurement_theta_max      70.6910


_exptl_crystal_description       rectangle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.122
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.736
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            10029
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.783
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5054
_reflns_number_gt                4042
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0777P)²+0.8365P] 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         5054
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.04198(4) 0.46053(3) 0.44203(2) 0.02570(16) Uani 1 1 d . . . . .
Cl1 Cl -0.01349(11) 0.74678(7) 0.31861(4) 0.0443(2) Uani 1 1 d . . . . .
O1 O 0.1421(2) 0.51490(16) 0.52441(10) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.0728(3) 0.3347(2) 0.50406(13) 0.0270(6) Uani 1 1 d . . . . .
H1 H -0.002747 0.328086 0.533434 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2283(3) 0.4501(2) 0.55241(14) 0.0244(6) Uani 1 1 d . . . . .
Cl2 Cl 0.21528(11) 0.59272(8) 0.11501(4) 0.0497(3) Uani 1 1 d . . . . .
O2 O 0.0397(3) 0.56719(18) 0.38056(11) 0.0327(5) Uani 1 1 d . . . . .
N2 N 0.1202(3) 0.3729(2) 0.37693(13) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.3477(3) 0.4752(2) 0.59073(14) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.4315(3) 0.4037(3) 0.61627(15) 0.0276(7) Uani 1 1 d . . . . .
H3 H 0.511591 0.420453 0.642435 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4045(3) 0.3087(3) 0.60556(15) 0.0284(7) Uani 1 1 d . . . . .
C5 C 0.2869(3) 0.2854(2) 0.56776(15) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.265520 0.221124 0.559521 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2004(3) 0.3545(2) 0.54191(15) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.3836(3) 0.5794(2) 0.60491(16) 0.0287(7) Uani 1 1 d . . . . .
C8 C 0.3936(4) 0.6325(3) 0.54035(19) 0.0414(9) Uani 1 1 d . . . . .
H8A H 0.411685 0.699133 0.549467 0.062 Uiso 1 1 calc R U . . .
H8B H 0.307791 0.626148 0.513260 0.062 Uiso 1 1 calc R U . . .
H8C H 0.467781 0.606009 0.517134 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2739(4) 0.6243(3) 0.64335(19) 0.0376(8) Uani 1 1 d . . . . .
H9A H 0.271036 0.592327 0.685437 0.056 Uiso 1 1 calc R U . . .
H9B H 0.185409 0.618498 0.618480 0.056 Uiso 1 1 calc R U . . .
H9C H 0.295137 0.690986 0.650749 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5195(4) 0.5897(3) 0.6444(2) 0.0420(9) Uani 1 1 d . . . . .
H10A H 0.540932 0.656558 0.650389 0.063 Uiso 1 1 calc R U . . .
H10B H 0.590620 0.559329 0.621150 0.063 Uiso 1 1 calc R U . . .
H10C H 0.514694 0.559822 0.687113 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5020(4) 0.2341(3) 0.63677(16) 0.0328(7) Uani 1 1 d . . . . .
C12 C 0.5166(7) 0.2485(4) 0.7111(2) 0.0725(17) Uani 1 1 d . . . . .
H12A H 0.427487 0.241665 0.728489 0.109 Uiso 1 1 calc R U . . .
H12B H 0.552408 0.311551 0.721060 0.109 Uiso 1 1 calc R U . . .
H12C H 0.579231 0.201356 0.731152 0.109 Uiso 1 1 calc R U . . .
C13 C 0.4540(5) 0.1354(3) 0.6231(3) 0.0567(12) Uani 1 1 d . . . . .
H13A H 0.516298 0.091117 0.646609 0.085 Uiso 1 1 calc R U . . .
H13B H 0.451978 0.123070 0.576131 0.085 Uiso 1 1 calc R U . . .
H13C H 0.362531 0.127591 0.637678 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6422(5) 0.2444(4) 0.6125(3) 0.0564(12) Uani 1 1 d . . . . .
H14A H 0.705363 0.201343 0.636633 0.085 Uiso 1 1 calc R U . . .
H14B H 0.673852 0.309196 0.619176 0.085 Uiso 1 1 calc R U . . .
H14C H 0.638084 0.229161 0.565828 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0721(4) 0.2553(3) 0.45803(17) 0.0325(7) Uani 1 1 d . . . . .
H15A H -0.022278 0.241773 0.440588 0.039 Uiso 1 1 calc R U . . .
H15B H 0.108932 0.198492 0.480956 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1586(4) 0.2796(3) 0.40206(16) 0.0319(7) Uani 1 1 d . . . . .
H16A H 0.256060 0.279087 0.417767 0.038 Uiso 1 1 calc R U . . .
H16B H 0.144018 0.232338 0.366856 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1496(3) 0.3968(3) 0.31944(16) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.188610 0.349521 0.294102 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1293(3) 0.4885(3) 0.28919(15) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.1721(4) 0.4981(3) 0.22557(17) 0.0354(8) Uani 1 1 d . . . . .
H19 H 0.209926 0.445543 0.205010 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1601(4) 0.5817(3) 0.19322(17) 0.0371(8) Uani 1 1 d . . . . .
C21 C 0.1025(4) 0.6598(3) 0.22132(17) 0.0351(8) Uani 1 1 d . . . . .
H21 H 0.092377 0.717666 0.198327 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0604(4) 0.6508(3) 0.28356(17) 0.0326(7) Uani 1 1 d . . . . .
C23 C 0.0751(3) 0.5670(3) 0.32171(16) 0.0299(7) Uani 1 1 d . . . . .
C24 C 0.0970(5) -0.0569(4) 0.4276(2) 0.0592(12) Uani 1 1 d . . . . .
H24A H 0.079378 -0.033829 0.471104 0.089 Uiso 1 1 calc R U . . .
H24B H 0.129135 -0.122023 0.430929 0.089 Uiso 1 1 calc R U . . .
H24C H 0.013043 -0.054062 0.398860 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2033(5) 0.0032(3) 0.4002(2) 0.0481(10) Uani 1 1 d . . . . .
C26 C 0.3066(5) 0.0431(3) 0.4410(2) 0.0484(10) Uani 1 1 d . . . . .
H31 H 0.307586 0.033655 0.486832 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4072(5) 0.0960(3) 0.4166(2) 0.0533(11) Uani 1 1 d . . . . .
H27 H 0.477314 0.122269 0.445349 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4068(5) 0.1111(3) 0.3501(3) 0.0545(11) Uani 1 1 d . . . . .
H28 H 0.476402 0.147759 0.333068 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3040(5) 0.0724(4) 0.3082(2) 0.0520(11) Uani 1 1 d . . . . .
H29 H 0.302140 0.083025 0.262541 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2048(5) 0.0186(4) 0.3336(2) 0.0507(11) Uani 1 1 d . . . . .
H30 H 0.135658 -0.008693 0.304708 0.061 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 O2 1.973(2) . ?
Zn1 N2 2.026(3) . ?
Zn1 O1 2.024(2) 3_566 ?
Zn1 O1 2.043(2) . ?
Zn1 N1 2.204(3) . ?
Zn1 Zn1 2.8176(8) 3_566 ?
Cl1 C22 1.732(4) . ?
O1 C1 1.351(4) . ?
N1 C6 1.454(4) . ?
N1 C15 1.473(4) . ?
N1 H1 1.0000 . ?
C1 C6 1.401(5) . ?
C1 C2 1.410(4) . ?
Cl2 C20 1.745(4) . ?
O2 C23 1.285(4) . ?
N2 C17 1.284(5) . ?
N2 C16 1.463(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.546(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 C11 1.537(5) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C7 C10 1.518(5) . ?
C7 C9 1.530(5) . ?
C7 C8 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.500(6) . ?
C11 C14 1.516(6) . ?
C11 C12 1.537(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.452(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.428(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.363(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(6) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.427(5) . ?
C24 C25 1.497(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.389(7) . ?
C25 C30 1.388(6) . ?
C26 C27 1.373(7) . ?
C26 H31 0.9500 . ?
C27 C28 1.383(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N2 92.04(11) . . ?
O2 Zn1 O1 96.91(10) . 3_566 ?
N2 Zn1 O1 136.95(10) . 3_566 ?
O2 Zn1 O1 102.69(10) . . ?
N2 Zn1 O1 126.55(10) . . ?
O1 Zn1 O1 92.32(8) 3_566 . ?
O2 Zn1 N1 171.33(10) . . ?
N2 Zn1 N1 80.81(11) . . ?
O1 Zn1 N1 91.68(10) 3_566 . ?
O1 Zn1 N1 78.04(10) . . ?
O2 Zn1 Zn1 104.23(7) . 3_566 ?
N2 Zn1 Zn1 163.12(9) . 3_566 ?
O1 Zn1 Zn1 46.44(6) 3_566 3_566 ?
O1 Zn1 Zn1 45.88(6) . 3_566 ?
N1 Zn1 Zn1 82.58(7) . 3_566 ?
C1 O1 Zn1 121.60(19) . 3_566 ?
C1 O1 Zn1 109.93(19) . . ?
Zn1 O1 Zn1 87.68(8) 3_566 . ?
C6 N1 C15 116.8(3) . . ?
C6 N1 Zn1 103.1(2) . . ?
C15 N1 Zn1 104.9(2) . . ?
C6 N1 H1 110.5 . . ?
C15 N1 H1 110.5 . . ?
Zn1 N1 H1 110.5 . . ?
O1 C1 C6 119.2(3) . . ?
O1 C1 C2 122.2(3) . . ?
C6 C1 C2 118.5(3) . . ?
C23 O2 Zn1 127.7(2) . . ?
C17 N2 C16 119.5(3) . . ?
C17 N2 Zn1 124.8(3) . . ?
C16 N2 Zn1 115.2(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 120.7(3) . . ?
C1 C2 C7 121.2(3) . . ?
C2 C3 C4 123.4(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C11 122.5(3) . . ?
C3 C4 C11 119.9(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 N1 123.4(3) . . ?
C1 C6 N1 114.9(3) . . ?
C10 C7 C9 108.4(3) . . ?
C10 C7 C8 107.4(3) . . ?
C9 C7 C8 109.7(3) . . ?
C10 C7 C2 111.9(3) . . ?
C9 C7 C2 109.7(3) . . ?
C8 C7 C2 109.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.1(4) . . ?
C13 C11 C12 108.3(4) . . ?
C14 C11 C12 107.4(4) . . ?
C13 C11 C4 113.0(3) . . ?
C14 C11 C4 110.7(3) . . ?
C12 C11 C4 109.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.7(3) . . ?
N1 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C15 109.1(3) . . ?
N2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C18 126.7(3) . . ?
N2 C17 H17 116.7 . . ?
C18 C17 H17 116.7 . . ?
C23 C18 C19 120.5(3) . . ?
C23 C18 C17 123.1(3) . . ?
C19 C18 C17 116.3(3) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 Cl2 120.4(3) . . ?
C21 C20 Cl2 118.5(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C23 124.2(3) . . ?
C21 C22 Cl1 118.6(3) . . ?
C23 C22 Cl1 117.2(3) . . ?
O2 C23 C18 125.6(3) . . ?
O2 C23 C22 119.5(3) . . ?
C18 C23 C22 114.9(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.8(5) . . ?
C26 C25 C24 120.5(4) . . ?
C30 C25 C24 121.6(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H31 119.3 . . ?
C25 C26 H31 119.3 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C25 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.102

