# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2306718'
loop_
_audit_author_name
_audit_author_address
'Mengxiang Wu'
;Soochow University
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 Cl Mg N4 O3'
_chemical_formula_sum            'C30 H45 Cl Mg N4 O3'
_chemical_formula_weight         569.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.8805(6)
_cell_length_b                   10.8261(4)
_cell_length_c                   17.4012(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.5430(10)
_cell_angle_gamma                90
_cell_volume                     3088.07(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      26.326
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.8998.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3656
_reflns_number_total             7071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C27 \\sim C27-C31
 with sigma of 0.02
 C31-C0 \\sim C27-C28
 with sigma of 0.02
 O3-C31 \\sim C31-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00{) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C00{)=Sof(H00A)=Sof(H00B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C0)=Sof(H0A)=
 Sof(H0B)=Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B), C22(H22A,H22B), C16(H16A,H16B), C23(H23A,
 H23B), C26(H26A,H26B), C27(H27A,H27B), C21(H21A,H21B), C20(H20A,H20B),
 C19(H19A,H19B), C30(H30A,H30B), C25(H25A,H25B), C24(H24A,H24B), C28(H28A,H28B),
  C29(H29A,H29B), C00{(H00A,H00B), C31(H31A,H31B), C0(H0A,H0B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C3(H3), C2(H2), C12(H12), C7(H7), C5(H5), C4(H4), C13(H13)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.15302(7) 0.42390(12) 0.42292(8) 0.0545(3) Uani 1 1 d . . . . .
Mg1 Mg 0.25592(9) 0.35644(13) 0.37601(9) 0.0417(4) Uani 1 1 d . . . . .
O3 O 0.17922(19) 0.3961(3) 0.24722(19) 0.0491(8) Uani 1 1 d . . . . .
O2 O 0.33641(19) 0.3163(3) 0.5065(2) 0.0532(8) Uani 1 1 d . . . . .
O1 O 0.3088(2) 0.5332(3) 0.3863(2) 0.0501(8) Uani 1 1 d . . . . .
N3 N 0.0879(2) -0.0678(3) 0.2635(2) 0.0449(9) Uani 1 1 d . . . . .
N1 N 0.3438(2) 0.2682(3) 0.3399(2) 0.0428(8) Uani 1 1 d . . . . .
N2 N 0.2114(2) 0.1643(3) 0.3565(2) 0.0430(8) Uani 1 1 d . . . . .
N4 N 0.1286(3) -0.1437(4) 0.1175(3) 0.0575(11) Uani 1 1 d . . . . .
C1 C 0.4159(3) 0.2855(4) 0.3308(3) 0.0426(10) Uani 1 1 d . . . . .
C8 C 0.3322(3) 0.1425(4) 0.3336(3) 0.0437(10) Uani 1 1 d . . . . .
C9 C 0.2611(3) 0.0919(4) 0.3418(3) 0.0449(10) Uani 1 1 d . . . . .
H9 H 0.251178 0.006415 0.336364 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1198(3) -0.0186(4) 0.3434(3) 0.0481(11) Uani 1 1 d . . . . .
C6 C 0.4484(3) 0.1718(4) 0.3181(3) 0.0481(11) Uani 1 1 d . . . . .
C10 C 0.1365(3) 0.1152(4) 0.3618(3) 0.0476(11) Uani 1 1 d . . . . .
H10A H 0.089886 0.161941 0.322737 0.057 Uiso 1 1 calc R U . . .
H10B H 0.139574 0.130899 0.418429 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0802(3) -0.1930(4) 0.2691(3) 0.0520(11) Uani 1 1 d . . . . .
H14 H 0.059463 -0.247653 0.223477 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5294(3) 0.3922(5) 0.3232(3) 0.0520(12) Uani 1 1 d . . . . .
H3 H 0.557620 0.465928 0.324441 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4571(3) 0.3968(4) 0.3338(3) 0.0491(11) Uani 1 1 d . . . . .
H2 H 0.435956 0.472449 0.342679 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1328(3) -0.1149(5) 0.3984(3) 0.0572(12) Uani 1 1 d . . . . .
H12 H 0.154722 -0.108843 0.457220 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3930(3) 0.0793(4) 0.3199(3) 0.0491(11) Uani 1 1 d . . . . .
H7 H 0.396702 -0.006336 0.313256 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0653(3) 0.0005(5) 0.1855(3) 0.0546(12) Uani 1 1 d . . . . .
H15A H 0.062143 0.088597 0.196764 0.065 Uiso 1 1 calc R U . . .
H15B H 0.010961 -0.026230 0.146554 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5225(3) 0.1703(5) 0.3076(3) 0.0578(13) Uani 1 1 d . . . . .
H5 H 0.544518 0.095513 0.298580 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5617(3) 0.2800(5) 0.3107(3) 0.0580(13) Uani 1 1 d . . . . .
H4 H 0.611512 0.279878 0.304256 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1073(3) -0.2254(5) 0.3509(3) 0.0580(13) Uani 1 1 d . . . . .
H13 H 0.108920 -0.305622 0.372207 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2883(3) 0.6221(4) 0.3201(3) 0.0586(13) Uani 1 1 d . . . . .
H22A H 0.230498 0.644571 0.299616 0.070 Uiso 1 1 calc R U . . .
H22B H 0.299369 0.589134 0.273237 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1253(3) -0.0175(5) 0.1441(3) 0.0571(13) Uani 1 1 d . . . . .
H16A H 0.109703 0.037116 0.095290 0.068 Uiso 1 1 calc R U . . .
H16B H 0.179808 0.007123 0.183768 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3084(3) 0.2612(6) 0.5660(3) 0.0636(14) Uani 1 1 d . . . . .
H23A H 0.249197 0.249111 0.540790 0.076 Uiso 1 1 calc R U . . .
H23B H 0.322665 0.313159 0.615908 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4220(3) 0.2861(6) 0.5385(4) 0.0653(15) Uani 1 1 d . . . . .
H26A H 0.453649 0.341813 0.584409 0.078 Uiso 1 1 calc R U . . .
H26B H 0.442573 0.292394 0.494222 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1005(11) 0.4583(15) 0.2153(7) 0.059(4) Uani 0.82(2) 1 d D . P A 1
H27A H 0.057920 0.402529 0.216745 0.071 Uiso 0.82(2) 1 calc R U P A 1
H27B H 0.102332 0.531249 0.249318 0.071 Uiso 0.82(2) 1 calc R U P A 1
C21 C 0.3411(4) 0.7316(5) 0.3578(4) 0.0743(17) Uani 1 1 d . . . . .
H21A H 0.315198 0.808164 0.329694 0.089 Uiso 1 1 calc R U . . .
H21B H 0.394503 0.723242 0.354975 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2038(4) -0.1659(7) 0.1052(4) 0.086(2) Uani 1 1 d . . . . .
H17A H 0.204307 -0.114597 0.059727 0.129 Uiso 1 1 calc R U . . .
H17B H 0.206485 -0.252209 0.091476 0.129 Uiso 1 1 calc R U . . .
H17C H 0.250446 -0.145756 0.156262 0.129 Uiso 1 1 calc R U . . .
C20 C 0.3487(4) 0.7287(5) 0.4475(4) 0.0796(18) Uani 1 1 d . . . . .
H20A H 0.399569 0.767802 0.485150 0.096 Uiso 1 1 calc R U . . .
H20B H 0.302578 0.770902 0.452941 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3485(4) 0.5950(6) 0.4659(4) 0.0798(19) Uani 1 1 d . . . . .
H19A H 0.404417 0.564625 0.494959 0.096 Uiso 1 1 calc R U . . .
H19B H 0.318680 0.579972 0.501638 0.096 Uiso 1 1 calc R U . . .
C18 C 0.0577(4) -0.1711(6) 0.0414(4) 0.0735(16) Uani 1 1 d . . . . .
H18A H 0.008519 -0.157683 0.051115 0.110 Uiso 1 1 calc R U . . .
H18B H 0.059851 -0.256601 0.025702 0.110 Uiso 1 1 calc R U . . .
H18C H 0.057261 -0.117449 -0.003386 0.110 Uiso 1 1 calc R U . . .
C30 C 0.1894(7) 0.3398(11) 0.1764(7) 0.065(3) Uani 0.82(2) 1 d . U P A 1
H30A H 0.173744 0.252450 0.171589 0.078 Uiso 0.82(2) 1 calc R U P A 1
H30B H 0.246366 0.345574 0.183064 0.078 Uiso 0.82(2) 1 calc R U P A 1
C25 C 0.4277(4) 0.1552(6) 0.5694(4) 0.0770(17) Uani 1 1 d . . . . .
H25A H 0.477427 0.143053 0.620179 0.092 Uiso 1 1 calc R U . . .
H25B H 0.427769 0.096745 0.526463 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3526(4) 0.1381(6) 0.5879(4) 0.0786(18) Uani 1 1 d . . . . .
H24A H 0.367774 0.118234 0.647208 0.094 Uiso 1 1 calc R U . . .
H24B H 0.318198 0.071553 0.553586 0.094 Uiso 1 1 calc R U . . .
C28 C 0.0840(5) 0.4941(11) 0.1295(5) 0.078(3) Uani 0.82(2) 1 d D . P A 1
H28A H 0.099108 0.580559 0.127024 0.094 Uiso 0.82(2) 1 calc R U P A 1
H28B H 0.025975 0.483706 0.093608 0.094 Uiso 0.82(2) 1 calc R U P A 1
C29 C 0.1361(8) 0.4083(16) 0.1019(5) 0.098(4) Uani 0.82(2) 1 d . . P A 1
H29A H 0.101404 0.351100 0.058697 0.117 Uiso 0.82(2) 1 calc R U P A 1
H29B H 0.168793 0.456191 0.078753 0.117 Uiso 0.82(2) 1 calc R U P A 1
C00{ C 0.207(2) 0.375(4) 0.182(3) 0.035(8) Uani 0.18(2) 1 d . U P A 2
H00A H 0.240009 0.299813 0.190708 0.042 Uiso 0.18(2) 1 calc R U P A 2
H00B H 0.235956 0.446042 0.172091 0.042 Uiso 0.18(2) 1 calc R U P A 2
C31 C 0.094(5) 0.422(7) 0.212(2) 0.053(18) Uani 0.18(2) 1 d D U P A 2
H31A H 0.084354 0.506548 0.225744 0.063 Uiso 0.18(2) 1 calc R U P A 2
H31B H 0.065407 0.364852 0.234224 0.063 Uiso 0.18(2) 1 calc R U P A 2
C0 C 0.065(2) 0.408(5) 0.122(2) 0.073(12) Uani 0.18(2) 1 d D U P A 2
H0A H 0.013466 0.362871 0.099966 0.088 Uiso 0.18(2) 1 calc R U P A 2
H0B H 0.056676 0.488915 0.094649 0.088 Uiso 0.18(2) 1 calc R U P A 2
C32 C 0.109(3) 0.359(4) 0.108(3) 0.066(11) Uani 0.18(2) 1 d . U P A 2
H32A H 0.107183 0.386363 0.053903 0.079 Uiso 0.18(2) 1 calc R U P A 2
H32B H 0.094481 0.270842 0.103059 0.079 Uiso 0.18(2) 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
Cl1 Mg1 2.4052(18) . ?
Mg1 O3 2.152(3) . ?
Mg1 O2 2.192(3) . ?
Mg1 O1 2.110(3) . ?
Mg1 N1 2.137(4) . ?
Mg1 N2 2.205(4) . ?
O3 C27 1.455(19) . ?
O3 C30 1.450(11) . ?
O3 C00{ 1.42(4) . ?
O3 C31 1.42(8) . ?
O2 C23 1.447(6) . ?
O2 C26 1.442(6) . ?
O1 C22 1.433(6) . ?
O1 C19 1.444(6) . ?
N3 C11 1.382(6) . ?
N3 C14 1.370(6) . ?
N3 C15 1.453(6) . ?
N1 C1 1.373(5) . ?
N1 C8 1.375(5) . ?
N2 C9 1.285(5) . ?
N2 C10 1.478(5) . ?
N4 C16 1.452(7) . ?
N4 C17 1.462(7) . ?
N4 C18 1.452(7) . ?
C1 C6 1.415(6) . ?
C1 C2 1.403(6) . ?
C8 C9 1.442(6) . ?
C8 C7 1.383(6) . ?
C9 H9 0.9400 . ?
C11 C10 1.487(6) . ?
C11 C12 1.372(7) . ?
C6 C7 1.419(6) . ?
C6 C5 1.408(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C14 H14 0.9400 . ?
C14 C13 1.354(7) . ?
C3 H3 0.9400 . ?
C3 C2 1.378(6) . ?
C3 C4 1.400(7) . ?
C2 H2 0.9400 . ?
C12 H12 0.9400 . ?
C12 C13 1.423(7) . ?
C7 H7 0.9400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.524(7) . ?
C5 H5 0.9400 . ?
C5 C4 1.370(7) . ?
C4 H4 0.9400 . ?
C13 H13 0.9400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C21 1.493(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.518(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C25 1.505(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.454(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C20 1.511(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C19 1.483(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C29 1.467(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C24 1.512(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.524(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C00{ H00A 0.9800 . ?
C00{ H00B 0.9800 . ?
C00{ C32 1.72(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C0 1.45(2) . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 C32 1.04(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 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
O3 Mg1 Cl1 92.13(10) . . ?
O3 Mg1 O2 178.72(13) . . ?
O3 Mg1 N2 89.28(14) . . ?
O2 Mg1 Cl1 89.06(10) . . ?
O2 Mg1 N2 91.14(14) . . ?
O1 Mg1 Cl1 94.20(11) . . ?
O1 Mg1 O3 89.15(13) . . ?
O1 Mg1 O2 90.28(13) . . ?
O1 Mg1 N1 94.20(14) . . ?
O1 Mg1 N2 172.21(14) . . ?
N1 Mg1 Cl1 171.02(12) . . ?
N1 Mg1 O3 91.18(14) . . ?
N1 Mg1 O2 87.72(14) . . ?
N1 Mg1 N2 78.21(14) . . ?
N2 Mg1 Cl1 93.48(11) . . ?
C27 O3 Mg1 127.3(4) . . ?
C30 O3 Mg1 123.8(4) . . ?
C30 O3 C27 107.5(6) . . ?
C00{ O3 Mg1 120.9(15) . . ?
C31 O3 Mg1 128.0(17) . . ?
C31 O3 C00{ 110(2) . . ?
C23 O2 Mg1 123.5(3) . . ?
C26 O2 Mg1 127.0(3) . . ?
C26 O2 C23 104.3(4) . . ?
C22 O1 Mg1 125.4(3) . . ?
C22 O1 C19 109.3(4) . . ?
C19 O1 Mg1 122.3(3) . . ?
C11 N3 C15 126.3(4) . . ?
C14 N3 C11 108.8(4) . . ?
C14 N3 C15 124.9(4) . . ?
C1 N1 Mg1 143.9(3) . . ?
C1 N1 C8 104.2(3) . . ?
C8 N1 Mg1 111.1(3) . . ?
C9 N2 Mg1 111.7(3) . . ?
C9 N2 C10 120.6(4) . . ?
C10 N2 Mg1 127.6(3) . . ?
C16 N4 C17 111.1(5) . . ?
C18 N4 C16 110.6(4) . . ?
C18 N4 C17 110.6(5) . . ?
N1 C1 C6 111.3(4) . . ?
N1 C1 C2 128.0(4) . . ?
C2 C1 C6 120.7(4) . . ?
N1 C8 C9 118.6(4) . . ?
N1 C8 C7 113.5(4) . . ?
C7 C8 C9 127.8(4) . . ?
N2 C9 C8 119.7(4) . . ?
N2 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N3 C11 C10 124.0(4) . . ?
C12 C11 N3 107.2(4) . . ?
C12 C11 C10 128.7(5) . . ?
C1 C6 C7 106.0(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 134.2(5) . . ?
N2 C10 C11 116.5(4) . . ?
N2 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
N3 C14 H14 125.4 . . ?
C13 C14 N3 109.2(4) . . ?
C13 C14 H14 125.4 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2 121.0 . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 107.9(5) . . ?
C13 C12 H12 126.0 . . ?
C8 C7 C6 105.0(4) . . ?
C8 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
N3 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
N3 C15 C16 112.9(4) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 H5 120.7 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C14 C13 C12 106.9(5) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
O1 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
O1 C22 C21 105.4(4) . . ?
H22A C22 H22B 108.8 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
N4 C16 C15 113.4(4) . . ?
N4 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O2 C23 H23A 110.9 . . ?
O2 C23 H23B 110.9 . . ?
O2 C23 C24 104.4(4) . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
O2 C26 H26A 110.7 . . ?
O2 C26 H26B 110.7 . . ?
O2 C26 C25 105.2(4) . . ?
H26A C26 H26B 108.8 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
O3 C27 H27A 110.4 . . ?
O3 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 O3 106.5(10) . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C22 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
C22 C21 C20 102.6(5) . . ?
H21A C21 H21B 109.2 . . ?
C20 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C19 C20 C21 103.7(5) . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
O1 C19 C20 106.7(5) . . ?
O1 C19 H19A 110.4 . . ?
O1 C19 H19B 110.4 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C30 H30A 110.5 . . ?
O3 C30 H30B 110.5 . . ?
O3 C30 C29 106.3(8) . . ?
H30A C30 H30B 108.7 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
C26 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C26 C25 C24 104.6(5) . . ?
H25A C25 H25B 108.9 . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 C23 104.8(5) . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
C27 C28 C29 105.2(9) . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C30 C29 C28 107.0(7) . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
O3 C00{ H00A 113.3 . . ?
O3 C00{ H00B 113.3 . . ?
O3 C00{ C32 92(3) . . ?
H00A C00{ H00B 110.6 . . ?
C32 C00{ H00A 113.3 . . ?
C32 C00{ H00B 113.3 . . ?
O3 C31 H31A 110.2 . . ?
O3 C31 H31B 110.2 . . ?
O3 C31 C0 108(5) . . ?
H31A C31 H31B 108.5 . . ?
C0 C31 H31A 110.2 . . ?
C0 C31 H31B 110.2 . . ?
C31 C0 H0A 109.9 . . ?
C31 C0 H0B 109.9 . . ?
H0A C0 H0B 108.3 . . ?
C32 C0 C31 109(5) . . ?
C32 C0 H0A 109.9 . . ?
C32 C0 H0B 109.9 . . ?
C00{ C32 H32A 108.7 . . ?
C00{ C32 H32B 108.7 . . ?
C0 C32 C00{ 114(4) . . ?
C0 C32 H32A 108.7 . . ?
C0 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O3 C27 C28 164.3(6) . . . . ?
Mg1 O3 C30 C29 -169.4(10) . . . . ?
Mg1 O3 C00{ C32 154.9(17) . . . . ?
Mg1 O3 C31 C0 -164(3) . . . . ?
Mg1 O2 C23 C24 116.3(4) . . . . ?
Mg1 O2 C26 C25 -114.7(4) . . . . ?
Mg1 O1 C22 C21 179.6(3) . . . . ?
Mg1 O1 C19 C20 -158.4(4) . . . . ?
Mg1 N1 C1 C6 168.2(4) . . . . ?
Mg1 N1 C1 C2 -11.2(8) . . . . ?
Mg1 N1 C8 C9 7.0(5) . . . . ?
Mg1 N1 C8 C7 -172.9(3) . . . . ?
Mg1 N2 C9 C8 -4.6(5) . . . . ?
Mg1 N2 C10 C11 178.4(3) . . . . ?
O3 C27 C28 C29 22.2(13) . . . . ?
O3 C30 C29 C28 -8.8(16) . . . . ?
O3 C00{ C32 C0 28(5) . . . . ?
O3 C31 C0 C32 16(6) . . . . ?
O2 C23 C24 C25 23.8(6) . . . . ?
O2 C26 C25 C24 -24.2(6) . . . . ?
O1 C22 C21 C20 -32.8(6) . . . . ?
N3 C11 C10 N2 -78.1(6) . . . . ?
N3 C11 C12 C13 -0.7(5) . . . . ?
N3 C14 C13 C12 0.2(6) . . . . ?
N3 C15 C16 N4 64.3(6) . . . . ?
N1 C1 C6 C7 -0.3(5) . . . . ?
N1 C1 C6 C5 -179.9(4) . . . . ?
N1 C1 C2 C3 179.8(4) . . . . ?
N1 C8 C9 N2 -1.6(7) . . . . ?
N1 C8 C7 C6 0.6(6) . . . . ?
C1 N1 C8 C9 179.1(4) . . . . ?
C1 N1 C8 C7 -0.8(5) . . . . ?
C1 C6 C7 C8 -0.2(5) . . . . ?
C1 C6 C5 C4 0.6(8) . . . . ?
C8 N1 C1 C6 0.7(5) . . . . ?
C8 N1 C1 C2 -178.7(5) . . . . ?
C9 N2 C10 C11 -4.1(6) . . . . ?
C9 C8 C7 C6 -179.3(5) . . . . ?
C11 N3 C14 C13 -0.7(5) . . . . ?
C11 N3 C15 C16 106.3(5) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C10 N2 C9 C8 177.6(4) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C14 N3 C11 C10 -179.9(4) . . . . ?
C14 N3 C11 C12 0.9(5) . . . . ?
C14 N3 C15 C16 -74.3(6) . . . . ?
C2 C1 C6 C7 179.1(4) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C12 C11 C10 N2 101.0(6) . . . . ?
C7 C8 C9 N2 178.3(5) . . . . ?
C7 C6 C5 C4 -178.9(5) . . . . ?
C15 N3 C11 C10 -0.4(7) . . . . ?
C15 N3 C11 C12 -179.6(4) . . . . ?
C15 N3 C14 C13 179.8(4) . . . . ?
C5 C6 C7 C8 179.3(6) . . . . ?
C4 C3 C2 C1 -0.6(7) . . . . ?
C22 O1 C19 C20 2.7(7) . . . . ?
C22 C21 C20 C19 33.9(7) . . . . ?
C23 O2 C26 C25 40.1(6) . . . . ?
C26 O2 C23 C24 -39.6(6) . . . . ?
C26 C25 C24 C23 0.2(7) . . . . ?
C27 O3 C30 C29 22.9(13) . . . . ?
C27 C28 C29 C30 -8.3(16) . . . . ?
C21 C20 C19 O1 -23.1(7) . . . . ?
C17 N4 C16 C15 -160.7(4) . . . . ?
C19 O1 C22 C21 19.2(6) . . . . ?
C18 N4 C16 C15 76.1(5) . . . . ?
C30 O3 C27 C28 -28.6(12) . . . . ?
C00{ O3 C31 C0 5(5) . . . . ?
C31 O3 C00{ C32 -15(4) . . . . ?
C31 C0 C32 C00{ -27(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2306723'
loop_
_audit_author_name
_audit_author_address
'Mengxiang Wu'
;Soochow University
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 Br Mg N4 O3'
_chemical_formula_sum            'C30 H45 Br Mg N4 O3'
_chemical_formula_weight         613.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.0348(7)
_cell_length_b                   10.8915(4)
_cell_length_c                   17.4378(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.6190(10)
_cell_angle_gamma                90
_cell_volume                     3138.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8952
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      24.464
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8439.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3586
_reflns_number_total             5733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20A \\sim C20A-C20
 with sigma of 0.02
 C20A-C21A \\sim C20-C21
 with sigma of 0.02
 C21A-C20A \\sim C20-C21
 with sigma of 0.02
 C21A-C22 \\sim C22-C21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H22C)=Sof(H22D)=Sof(H19C)=Sof(H19D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(H19A)=Sof(H19B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C16(H16A,H16B), C30(H30A,H30B), C22(H22A,
 H22B), C22(H22C,H22D), C23(H23A,H23B), C19(H19A,H19B), C19(H19C,H19D),
 C26(H26A,H26B), C27(H27A,H27B), C24(H24A,H24B), C29(H29A,H29B), C28(H28A,H28B),
  C25(H25A,H25B), C21(H21A,H21B), C20(H20A,H20B), C21A(H21C,H21D), C20A(H20C,
 H20D)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C5(H5), C3(H3), C14(H14), C7(H7), C4(H4), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.15224(3) 0.57597(5) 0.42959(3) 0.0459(2) Uani 1 1 d . . . . .
Mg1 Mg 0.25936(9) 0.64829(13) 0.37569(9) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.1813(2) 0.6077(3) 0.24696(19) 0.0421(8) Uani 1 1 d . . . . .
O2 O 0.3110(2) 0.4721(3) 0.38744(19) 0.0411(8) Uani 1 1 d . . . . .
O3 O 0.33941(19) 0.6904(3) 0.5056(2) 0.0453(8) Uani 1 1 d . . . . .
N3 N 0.0903(2) 1.0693(3) 0.2637(2) 0.0373(9) Uani 1 1 d . . . . .
N2 N 0.2141(2) 0.8384(3) 0.3555(2) 0.0361(9) Uani 1 1 d . . . . .
N1 N 0.3453(2) 0.7351(3) 0.3395(2) 0.0359(9) Uani 1 1 d . . . . .
N4 N 0.1302(3) 1.1512(4) 0.1197(3) 0.0505(11) Uani 1 1 d . . . . .
C1 C 0.4161(3) 0.7179(4) 0.3295(3) 0.0340(10) Uani 1 1 d . . . . .
C6 C 0.4480(3) 0.8312(4) 0.3152(3) 0.0371(11) Uani 1 1 d . . . . .
C8 C 0.3333(3) 0.8602(4) 0.3319(3) 0.0345(10) Uani 1 1 d . . . . .
C9 C 0.2626(3) 0.9104(4) 0.3402(3) 0.0352(11) Uani 1 1 d . . . . .
H9 H 0.252407 0.995308 0.334309 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4580(3) 0.6068(4) 0.3328(3) 0.0412(12) Uani 1 1 d . . . . .
H2 H 0.437179 0.531536 0.341638 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5212(3) 0.8314(5) 0.3047(3) 0.0484(13) Uani 1 1 d . . . . .
H5 H 0.542905 0.905393 0.295012 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5294(3) 0.6110(5) 0.3228(3) 0.0453(12) Uani 1 1 d . . . . .
H3 H 0.558194 0.538008 0.325488 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1226(3) 1.0201(4) 0.3432(3) 0.0390(11) Uani 1 1 d . . . . .
C14 C 0.0808(3) 1.1933(5) 0.2699(4) 0.0475(13) Uani 1 1 d . . . . .
H14 H 0.059450 1.248100 0.224641 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3928(3) 0.9218(4) 0.3169(3) 0.0407(12) Uani 1 1 d . . . . .
H7 H 0.395937 1.006774 0.309299 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5603(3) 0.7232(5) 0.3085(3) 0.0500(13) Uani 1 1 d . . . . .
H4 H 0.609318 0.723490 0.301516 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0698(3) 1.0028(5) 0.1852(3) 0.0457(12) Uani 1 1 d . . . . .
H15A H 0.015423 1.027267 0.146238 0.055 Uiso 1 1 calc R U . . .
H15B H 0.068376 0.914684 0.195986 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1402(3) 0.8870(4) 0.3612(3) 0.0423(12) Uani 1 1 d . . . . .
H10A H 0.143600 0.870803 0.417774 0.051 Uiso 1 1 calc R U . . .
H10B H 0.093952 0.840332 0.322273 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1283(3) 1.0248(5) 0.1441(3) 0.0514(13) Uani 1 1 d . . . . .
H16A H 0.182792 1.000649 0.183078 0.062 Uiso 1 1 calc R U . . .
H16B H 0.113102 0.972496 0.094424 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1336(3) 1.1148(5) 0.3980(4) 0.0502(13) Uani 1 1 d . . . . .
H12 H 0.155227 1.108186 0.456608 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1073(3) 1.2242(5) 0.3519(4) 0.0536(14) Uani 1 1 d . . . . .
H13 H 0.107840 1.303234 0.373820 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3136(4) 0.7484(6) 0.5652(4) 0.0584(15) Uani 1 1 d . . . . .
H30A H 0.326783 0.696946 0.615094 0.070 Uiso 1 1 calc R U . . .
H30B H 0.255124 0.763454 0.540414 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1014(3) 0.5533(6) 0.2153(4) 0.0608(16) Uani 1 1 d D . . . .
H22A H 0.060853 0.614077 0.213980 0.073 Uiso 0.61(3) 1 calc R U P A 1
H22B H 0.099704 0.484340 0.250683 0.073 Uiso 0.61(3) 1 calc R U P A 1
H22C H 0.067291 0.592409 0.240113 0.073 Uiso 0.39(3) 1 calc R U P A 2
H22D H 0.104444 0.465031 0.227116 0.073 Uiso 0.39(3) 1 calc R U P A 2
C23 C 0.2876(4) 0.3816(5) 0.3219(4) 0.0541(14) Uani 1 1 d . . . . .
H23A H 0.298333 0.411374 0.274232 0.065 Uiso 1 1 calc R U . . .
H23B H 0.229910 0.362334 0.302507 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1955(4) 0.6563(6) 0.1775(3) 0.0652(17) Uani 1 1 d . . . . .
H19A H 0.251493 0.641864 0.184665 0.078 Uiso 0.61(3) 1 calc R U P A 1
H19B H 0.184464 0.744657 0.171399 0.078 Uiso 0.61(3) 1 calc R U P A 1
H19C H 0.241483 0.613649 0.173184 0.078 Uiso 0.39(3) 1 calc R U P A 2
H19D H 0.209078 0.743638 0.186954 0.078 Uiso 0.39(3) 1 calc R U P A 2
C18 C 0.0597(4) 1.1798(6) 0.0434(4) 0.0656(17) Uani 1 1 d . . . . .
H18A H 0.058738 1.126104 -0.001395 0.098 Uiso 1 1 calc R U . . .
H18B H 0.062579 1.264560 0.027758 0.098 Uiso 1 1 calc R U . . .
H18C H 0.010783 1.167662 0.052982 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3518(4) 0.4117(5) 0.4672(4) 0.0644(17) Uani 1 1 d . . . . .
H26A H 0.324996 0.431141 0.504766 0.077 Uiso 1 1 calc R U . . .
H26B H 0.408253 0.438696 0.493606 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4247(3) 0.7170(6) 0.5369(4) 0.0576(15) Uani 1 1 d . . . . .
H27A H 0.444595 0.707983 0.492482 0.069 Uiso 1 1 calc R U . . .
H27B H 0.455394 0.661650 0.583044 0.069 Uiso 1 1 calc R U . . .
C17 C 0.2042(4) 1.1801(7) 0.1091(4) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.250535 1.161617 0.160487 0.116 Uiso 1 1 calc R U . . .
H17B H 0.204592 1.266568 0.096072 0.116 Uiso 1 1 calc R U . . .
H17C H 0.206866 1.131259 0.063782 0.116 Uiso 1 1 calc R U . . .
C24 C 0.3378(4) 0.2712(5) 0.3598(4) 0.0734(19) Uani 1 1 d . . . . .
H24A H 0.390373 0.275391 0.355627 0.088 Uiso 1 1 calc R U . . .
H24B H 0.310067 0.195573 0.332920 0.088 Uiso 1 1 calc R U . . .
C29 C 0.3597(4) 0.8673(7) 0.5870(4) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.376293 0.886385 0.646512 0.094 Uiso 1 1 calc R U . . .
H29B H 0.326444 0.934996 0.553752 0.094 Uiso 1 1 calc R U . . .
C28 C 0.4327(4) 0.8474(6) 0.5667(5) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.432289 0.904128 0.522875 0.094 Uiso 1 1 calc R U . . .
H28B H 0.482962 0.859160 0.616487 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3476(4) 0.2778(5) 0.4500(5) 0.0750(19) Uani 1 1 d . . . . .
H25A H 0.301293 0.240390 0.457047 0.090 Uiso 1 1 calc R U . . .
H25B H 0.397313 0.236406 0.487175 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0859(8) 0.5103(19) 0.1294(7) 0.061(4) Uani 0.61(3) 1 d D . P A 1
H21A H 0.100408 0.423466 0.129817 0.073 Uiso 0.61(3) 1 calc R U P A 1
H21B H 0.028794 0.520748 0.092137 0.073 Uiso 0.61(3) 1 calc R U P A 1
C20 C 0.1372(10) 0.587(2) 0.1029(9) 0.075(5) Uani 0.61(3) 1 d D U P A 1
H20A H 0.103812 0.644983 0.059974 0.090 Uiso 0.61(3) 1 calc R U P A 1
H20B H 0.167174 0.535921 0.078885 0.090 Uiso 0.61(3) 1 calc R U P A 1
C21A C 0.0694(13) 0.577(3) 0.1231(9) 0.071(7) Uani 0.39(3) 1 d D U P A 2
H21C H 0.056733 0.498380 0.093197 0.086 Uiso 0.39(3) 1 calc R U P A 2
H21D H 0.019140 0.624283 0.105999 0.086 Uiso 0.39(3) 1 calc R U P A 2
C20A C 0.1250(14) 0.641(3) 0.1006(15) 0.073(7) Uani 0.39(3) 1 d D U P A 2
H20C H 0.103057 0.721507 0.076442 0.088 Uiso 0.39(3) 1 calc R U P A 2
H20D H 0.138303 0.594858 0.059683 0.088 Uiso 0.39(3) 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 Mg1 2.5867(15) . ?
Mg1 O1 2.164(3) . ?
Mg1 O2 2.107(4) . ?
Mg1 O3 2.192(3) . ?
Mg1 N2 2.202(4) . ?
Mg1 N1 2.116(4) . ?
O1 C22 1.447(6) . ?
O1 C19 1.435(6) . ?
O2 C23 1.439(6) . ?
O2 C26 1.445(6) . ?
O3 C30 1.444(6) . ?
O3 C27 1.441(6) . ?
N3 C11 1.379(6) . ?
N3 C14 1.371(6) . ?
N3 C15 1.459(6) . ?
N2 C9 1.281(6) . ?
N2 C10 1.473(6) . ?
N1 C1 1.368(5) . ?
N1 C8 1.377(6) . ?
N4 C16 1.446(7) . ?
N4 C18 1.460(7) . ?
N4 C17 1.453(7) . ?
C1 C6 1.426(6) . ?
C1 C2 1.416(6) . ?
C6 C5 1.403(7) . ?
C6 C7 1.411(7) . ?
C8 C9 1.446(6) . ?
C8 C7 1.377(6) . ?
C9 H9 0.9400 . ?
C2 H2 0.9400 . ?
C2 C3 1.368(7) . ?
C5 H5 0.9400 . ?
C5 C4 1.362(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.405(7) . ?
C11 C10 1.490(7) . ?
C11 C12 1.365(7) . ?
C14 H14 0.9400 . ?
C14 C13 1.356(8) . ?
C7 H7 0.9400 . ?
C4 H4 0.9400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.514(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C12 H12 0.9400 . ?
C12 C13 1.408(8) . ?
C13 H13 0.9400 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C29 1.504(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 C21 1.485(10) . ?
C22 C21A 1.497(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.491(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 C20 1.506(15) . ?
C19 C20A 1.44(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C25 1.485(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.500(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.513(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C28 1.511(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C20 1.452(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A C20A 1.404(17) . ?
C20A H20C 0.9800 . ?
C20A H20D 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
O1 Mg1 Br1 92.55(10) . . ?
O1 Mg1 O3 179.34(15) . . ?
O1 Mg1 N2 88.90(14) . . ?
O2 Mg1 Br1 93.02(10) . . ?
O2 Mg1 O1 89.63(14) . . ?
O2 Mg1 O3 90.44(14) . . ?
O2 Mg1 N2 173.36(15) . . ?
O2 Mg1 N1 95.05(14) . . ?
O3 Mg1 Br1 88.10(10) . . ?
O3 Mg1 N2 90.96(15) . . ?
N2 Mg1 Br1 93.51(11) . . ?
N1 Mg1 Br1 170.84(12) . . ?
N1 Mg1 O1 91.82(14) . . ?
N1 Mg1 O3 87.51(14) . . ?
N1 Mg1 N2 78.53(14) . . ?
C22 O1 Mg1 127.8(3) . . ?
C19 O1 Mg1 122.6(3) . . ?
C19 O1 C22 108.4(4) . . ?
C23 O2 Mg1 124.7(3) . . ?
C23 O2 C26 109.1(4) . . ?
C26 O2 Mg1 122.9(3) . . ?
C30 O3 Mg1 124.5(3) . . ?
C27 O3 Mg1 126.5(3) . . ?
C27 O3 C30 104.0(4) . . ?
C11 N3 C15 126.6(4) . . ?
C14 N3 C11 108.6(4) . . ?
C14 N3 C15 124.8(4) . . ?
C9 N2 Mg1 111.6(3) . . ?
C9 N2 C10 120.4(4) . . ?
C10 N2 Mg1 127.9(3) . . ?
C1 N1 Mg1 143.9(3) . . ?
C1 N1 C8 104.1(4) . . ?
C8 N1 Mg1 111.4(3) . . ?
C16 N4 C18 110.9(4) . . ?
C16 N4 C17 112.0(5) . . ?
C17 N4 C18 110.3(5) . . ?
N1 C1 C6 111.5(4) . . ?
N1 C1 C2 128.5(4) . . ?
C2 C1 C6 120.0(4) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 135.3(5) . . ?
C7 C6 C1 105.3(4) . . ?
N1 C8 C9 118.5(4) . . ?
N1 C8 C7 113.3(4) . . ?
C7 C8 C9 128.3(4) . . ?
N2 C9 C8 119.5(4) . . ?
N2 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
N3 C11 C10 123.9(4) . . ?
C12 C11 N3 107.1(4) . . ?
C12 C11 C10 129.0(5) . . ?
N3 C14 H14 125.5 . . ?
C13 C14 N3 109.0(5) . . ?
C13 C14 H14 125.5 . . ?
C6 C7 H7 127.0 . . ?
C8 C7 C6 105.9(4) . . ?
C8 C7 H7 127.0 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N3 C15 H15A 108.8 . . ?
N3 C15 H15B 108.8 . . ?
N3 C15 C16 113.7(4) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N2 C10 C11 117.2(4) . . ?
N2 C10 H10A 108.0 . . ?
N2 C10 H10B 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N4 C16 C15 113.1(4) . . ?
N4 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C11 C12 H12 125.7 . . ?
C11 C12 C13 108.6(5) . . ?
C13 C12 H12 125.7 . . ?
C14 C13 C12 106.7(5) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
O3 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
O3 C30 C29 104.7(5) . . ?
H30A C30 H30B 108.9 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
O1 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
O1 C22 H22C 111.0 . . ?
O1 C22 H22D 111.0 . . ?
O1 C22 C21 105.7(6) . . ?
O1 C22 C21A 103.6(9) . . ?
H22A C22 H22B 108.7 . . ?
H22C C22 H22D 109.0 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C21A C22 H22C 111.0 . . ?
C21A C22 H22D 111.0 . . ?
O2 C23 H23A 110.6 . . ?
O2 C23 H23B 110.6 . . ?
O2 C23 C24 105.5(4) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
O1 C19 H19A 110.9 . . ?
O1 C19 H19B 110.9 . . ?
O1 C19 H19C 109.5 . . ?
O1 C19 H19D 109.5 . . ?
O1 C19 C20 104.2(7) . . ?
O1 C19 C20A 110.9(10) . . ?
H19A C19 H19B 108.9 . . ?
H19C C19 H19D 108.1 . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C20A C19 H19C 109.5 . . ?
C20A C19 H19D 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
O2 C26 C25 106.7(5) . . ?
H26A C26 H26B 108.6 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
O3 C27 H27A 110.7 . . ?
O3 C27 H27B 110.7 . . ?
O3 C27 C28 105.2(5) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 C25 102.7(5) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C30 C29 C28 105.3(5) . . ?
H29A C29 H29B 108.8 . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C27 C28 C29 104.2(5) . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C26 C25 C24 103.4(5) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C20 C21 C22 104.6(9) . . ?
C20 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 C19 109.1(10) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21A H21C 109.2 . . ?
C22 C21A H21D 109.2 . . ?
H21C C21A H21D 107.9 . . ?
C20A C21A C22 112.0(16) . . ?
C20A C21A H21C 109.2 . . ?
C20A C21A H21D 109.2 . . ?
C19 C20A H20C 110.8 . . ?
C19 C20A H20D 110.8 . . ?
C21A C20A C19 104.9(16) . . ?
C21A C20A H20C 110.8 . . ?
C21A C20A H20D 110.8 . . ?
H20C C20A H20D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C22 C21 -162.7(9) . . . . ?
Mg1 O1 C22 C21A 166.2(15) . . . . ?
Mg1 O1 C19 C20 169.9(10) . . . . ?
Mg1 O1 C19 C20A -165.4(14) . . . . ?
Mg1 O2 C23 C24 -177.8(4) . . . . ?
Mg1 O2 C26 C25 155.9(4) . . . . ?
Mg1 O3 C30 C29 -117.4(4) . . . . ?
Mg1 O3 C27 C28 115.4(5) . . . . ?
Mg1 N2 C9 C8 4.6(5) . . . . ?
Mg1 N2 C10 C11 -179.1(3) . . . . ?
Mg1 N1 C1 C6 -169.5(4) . . . . ?
Mg1 N1 C1 C2 9.7(9) . . . . ?
Mg1 N1 C8 C9 -6.3(5) . . . . ?
Mg1 N1 C8 C7 173.7(3) . . . . ?
O1 C22 C21 C20 -24.7(13) . . . . ?
O1 C22 C21A C20A 0(2) . . . . ?
O1 C19 C20 C21 5.6(14) . . . . ?
O1 C19 C20A C21A -3(2) . . . . ?
O2 C23 C24 C25 32.5(7) . . . . ?
O2 C26 C25 C24 24.4(7) . . . . ?
O3 C30 C29 C28 -22.6(7) . . . . ?
O3 C27 C28 C29 25.3(7) . . . . ?
N3 C11 C10 N2 78.0(6) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
N3 C14 C13 C12 -0.3(6) . . . . ?
N3 C15 C16 N4 -63.0(6) . . . . ?
N1 C1 C6 C5 179.1(4) . . . . ?
N1 C1 C6 C7 0.0(5) . . . . ?
N1 C1 C2 C3 -178.5(5) . . . . ?
N1 C8 C9 N2 1.1(7) . . . . ?
N1 C8 C7 C6 -0.5(6) . . . . ?
C1 N1 C8 C9 -179.5(4) . . . . ?
C1 N1 C8 C7 0.6(5) . . . . ?
C1 C6 C5 C4 -0.2(8) . . . . ?
C1 C6 C7 C8 0.3(5) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
C6 C5 C4 C3 0.1(8) . . . . ?
C8 N1 C1 C6 -0.3(5) . . . . ?
C8 N1 C1 C2 178.8(5) . . . . ?
C9 N2 C10 C11 3.6(7) . . . . ?
C9 C8 C7 C6 179.5(5) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C5 C6 C7 C8 -178.6(6) . . . . ?
C11 N3 C14 C13 0.6(6) . . . . ?
C11 N3 C15 C16 -106.1(5) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C14 N3 C11 C10 179.0(4) . . . . ?
C14 N3 C11 C12 -0.7(5) . . . . ?
C14 N3 C15 C16 73.4(6) . . . . ?
C7 C6 C5 C4 178.5(6) . . . . ?
C7 C8 C9 N2 -178.9(5) . . . . ?
C15 N3 C11 C10 -1.5(7) . . . . ?
C15 N3 C11 C12 178.9(4) . . . . ?
C15 N3 C14 C13 -178.9(4) . . . . ?
C10 N2 C9 C8 -177.8(4) . . . . ?
C10 C11 C12 C13 -179.2(5) . . . . ?
C12 C11 C10 N2 -102.4(6) . . . . ?
C30 O3 C27 C28 -40.4(6) . . . . ?
C30 C29 C28 C27 -1.5(7) . . . . ?
C22 O1 C19 C20 -21.5(11) . . . . ?
C22 O1 C19 C20A 3.2(15) . . . . ?
C22 C21 C20 C19 11.8(15) . . . . ?
C22 C21A C20A C19 2(2) . . . . ?
C23 O2 C26 C25 -4.4(7) . . . . ?
C23 C24 C25 C26 -34.6(7) . . . . ?
C19 O1 C22 C21 29.5(11) . . . . ?
C19 O1 C22 C21A -1.6(16) . . . . ?
C18 N4 C16 C15 -77.0(6) . . . . ?
C26 O2 C23 C24 -18.0(6) . . . . ?
C27 O3 C30 C29 39.1(6) . . . . ?
C17 N4 C16 C15 159.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2306725'
loop_
_audit_author_name
_audit_author_address
'Mengxiang Wu'
;Soochow University
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cl2 Mg2 N8 O, 0.2[C7H8]'
_chemical_formula_sum            'C41.40 H51.60 Cl2 Mg2 N8 O'
_chemical_formula_weight         796.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.4870(4)
_cell_length_b                   13.7899(7)
_cell_length_c                   31.3556(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.8020(10)
_cell_angle_gamma                90
_cell_volume                     4081.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.529
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1501 before and 0.0895 after correction.
The Ratio of minimum to maximum transmission is 0.6105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56313
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5590
_reflns_number_total             8294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+5.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C39 \\sim C40-C39A
 with sigma of 0.02
 C38A-C37 \\sim C38-C37
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim C37 \\sim C39 \\sim C38 \\sim C39A \\sim C38A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C39A, C38A, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C39, C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H40C)=Sof(H40D)=Sof(H37C)=Sof(H37D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C33(H33A,H33B), C34(H34A,H34B), C28(H28A,H28B), C16(H16A,
 H16B), C10(H10A,H10B), C40(H40A,H40B), C40(H40C,H40D), C37(H37A,H37B),
 C37(H37C,H37D), C39(H39A,H39B), C38(H38A,H38B), C39A(H39C,H39D), C38A(H38C,
 H38D)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C27(H27), C14(H14), C9(H9), C12(H12), C22(H22), C13(H13),
 C21(H21), C20(H20), C2(H2), C3(H3), C32(H32), C5(H5), C30(H30), C4(H4),
 C31(H31)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.29968(8) 0.25325(6) 0.36257(3) 0.0309(2) Uani 1 1 d . . . . .
Cl1 Cl 0.54462(9) 0.38116(6) 0.42797(3) 0.0313(2) Uani 1 1 d . . . . .
Mg1 Mg 0.52106(12) 0.20734(8) 0.40827(4) 0.0302(3) Uani 1 1 d . . . . .
Mg2 Mg 0.44153(12) 0.40232(8) 0.35292(4) 0.0292(3) Uani 1 1 d . . . . .
O1 O 0.6122(2) 0.27015(18) 0.34825(8) 0.0363(6) Uani 1 1 d . . . . .
N3 N 0.7334(3) 0.1919(2) 0.53828(9) 0.0325(7) Uani 1 1 d . . . . .
N5 N 0.5859(3) 0.5039(2) 0.33465(9) 0.0307(7) Uani 1 1 d . . . . .
N6 N 0.3880(3) 0.4044(2) 0.28321(9) 0.0303(7) Uani 1 1 d . . . . .
N4 N 0.3993(3) 0.17306(19) 0.46626(9) 0.0304(6) Uani 1 1 d . . . . .
N8 N 0.2761(3) 0.50902(19) 0.37098(9) 0.0305(7) Uani 1 1 d . . . . .
N7 N 0.0837(3) 0.4781(2) 0.26311(10) 0.0390(8) Uani 1 1 d . . . . .
N1 N 0.5471(3) 0.0639(2) 0.38853(9) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.7339(3) 0.1729(2) 0.44005(9) 0.0329(7) Uani 1 1 d . . . . .
C26 C 0.5737(3) 0.5181(2) 0.29075(11) 0.0286(7) Uani 1 1 d . . . . .
C24 C 0.7454(3) 0.6195(2) 0.31624(11) 0.0292(8) Uani 1 1 d . . . . .
C25 C 0.6678(3) 0.5867(2) 0.27808(11) 0.0308(8) Uani 1 1 d . . . . .
H25 H 0.677991 0.607428 0.249655 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6921(3) 0.5661(2) 0.35006(11) 0.0298(8) Uani 1 1 d . . . . .
C23 C 0.8539(3) 0.6878(2) 0.32610(12) 0.0342(8) Uani 1 1 d . . . . .
H23 H 0.891750 0.723244 0.303921 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4685(4) 0.4635(2) 0.26497(11) 0.0309(8) Uani 1 1 d . . . . .
H27 H 0.458171 0.470834 0.234689 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7682(4) 0.1437(3) 0.57598(12) 0.0371(9) Uani 1 1 d . . . . .
H14 H 0.708518 0.135480 0.598290 0.045 Uiso 1 1 calc R U . . .
C29 C 0.1652(4) 0.4272(3) 0.23668(12) 0.0384(9) Uani 1 1 d . . . . .
C8 C 0.6728(4) 0.0237(3) 0.40710(11) 0.0343(8) Uani 1 1 d . . . . .
C9 C 0.7672(4) 0.0843(3) 0.43319(11) 0.0355(8) Uani 1 1 d . . . . .
H9 H 0.855154 0.059170 0.445601 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9526(4) 0.1372(3) 0.53675(12) 0.0388(9) Uani 1 1 d . . . . .
H12 H 1.043314 0.123317 0.527909 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8459(4) 0.1878(3) 0.51376(12) 0.0347(8) Uani 1 1 d . . . . .
C22 C 0.9043(4) 0.7025(3) 0.36810(13) 0.0375(9) Uani 1 1 d . . . . .
H22 H 0.977165 0.748872 0.374847 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5917(4) 0.2252(2) 0.52316(11) 0.0327(8) Uani 1 1 d . . . . .
H15A H 0.598280 0.276610 0.501433 0.039 Uiso 1 1 calc R U . . .
H15B H 0.546779 0.253527 0.547441 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5653(4) -0.0970(2) 0.36936(11) 0.0340(8) Uani 1 1 d . . . . .
C13 C 0.9027(4) 0.1093(3) 0.57611(12) 0.0398(9) Uani 1 1 d . . . . .
H13 H 0.953821 0.073393 0.598437 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8510(4) 0.6507(3) 0.40123(12) 0.0368(9) Uani 1 1 d . . . . .
H21 H 0.888107 0.662827 0.430010 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4819(4) -0.0106(2) 0.36516(11) 0.0321(8) Uani 1 1 d . . . . .
C7 C 0.6872(4) -0.0734(3) 0.39673(12) 0.0371(9) Uani 1 1 d . . . . .
H7 H 0.765(4) -0.112(3) 0.4047(12) 0.045 Uiso 1 1 d . U . . .
C33 C 0.0951(4) 0.4710(3) 0.30952(11) 0.0364(9) Uani 1 1 d . . . . .
H33A H 0.129703 0.405454 0.318196 0.044 Uiso 1 1 calc R U . . .
H33B H -0.000157 0.479120 0.319344 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7458(4) 0.5825(3) 0.39311(12) 0.0381(9) Uani 1 1 d . . . . .
H20 H 0.710375 0.547384 0.415821 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3075(4) 0.0891(2) 0.45298(12) 0.0350(8) Uani 1 1 d . . . . .
H17A H 0.241831 0.107199 0.428109 0.052 Uiso 1 1 calc R U . . .
H17B H 0.253605 0.070069 0.476695 0.052 Uiso 1 1 calc R U . . .
H17C H 0.366437 0.034683 0.445373 0.052 Uiso 1 1 calc R U . . .
C34 C 0.1951(4) 0.5467(3) 0.33152(11) 0.0344(8) Uani 1 1 d . . . . .
H34A H 0.262262 0.568354 0.311274 0.041 Uiso 1 1 calc R U . . .
H34B H 0.139175 0.603816 0.338951 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2746(4) 0.3563(3) 0.25431(12) 0.0370(9) Uani 1 1 d . . . . .
H28A H 0.317393 0.324724 0.230363 0.044 Uiso 1 1 calc R U . . .
H28B H 0.229039 0.305407 0.270432 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4986(4) 0.1421(2) 0.50339(11) 0.0311(8) Uani 1 1 d . . . . .
H16A H 0.560557 0.090151 0.494018 0.037 Uiso 1 1 calc R U . . .
H16B H 0.443349 0.114607 0.525659 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8369(4) 0.2283(3) 0.46968(12) 0.0372(9) Uani 1 1 d . . . . .
H10A H 0.931523 0.225927 0.459024 0.045 Uiso 1 1 calc R U . . .
H10B H 0.807016 0.297075 0.470283 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3061(4) 0.2518(3) 0.47936(12) 0.0368(8) Uani 1 1 d . . . . .
H18A H 0.363692 0.308717 0.488182 0.055 Uiso 1 1 calc R U . . .
H18B H 0.255951 0.229599 0.503391 0.055 Uiso 1 1 calc R U . . .
H18C H 0.237136 0.269086 0.455158 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3518(4) -0.0093(3) 0.33925(11) 0.0348(8) Uani 1 1 d . . . . .
H2 H 0.296272 0.048068 0.336150 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3072(4) -0.0936(3) 0.31854(12) 0.0405(9) Uani 1 1 d . . . . .
H3 H 0.219844 -0.094066 0.300801 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0010(4) 0.5425(3) 0.23871(13) 0.0500(11) Uani 1 1 d . . . . .
H32 H -0.064633 0.586587 0.249018 0.060 Uiso 1 1 calc R U . . .
C40 C 0.7628(4) 0.2988(3) 0.35235(13) 0.0430(9) Uani 1 1 d D U . . .
H40A H 0.820951 0.251829 0.370349 0.052 Uiso 0.733(7) 1 calc R U P A 1
H40B H 0.775222 0.364020 0.365405 0.052 Uiso 0.733(7) 1 calc R U P A 1
H40C H 0.771776 0.367346 0.343620 0.052 Uiso 0.267(7) 1 calc R U P A 2
H40D H 0.803686 0.292270 0.382534 0.052 Uiso 0.267(7) 1 calc R U P A 2
C35 C 0.1780(4) 0.4716(3) 0.40120(12) 0.0405(9) Uani 1 1 d . . . . .
H35A H 0.125702 0.415797 0.388323 0.061 Uiso 1 1 calc R U . . .
H35B H 0.111017 0.522701 0.407237 0.061 Uiso 1 1 calc R U . . .
H35C H 0.232490 0.451587 0.427975 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3528(4) 0.5923(3) 0.39222(12) 0.0391(9) Uani 1 1 d . . . . .
H36A H 0.407446 0.570212 0.418638 0.059 Uiso 1 1 calc R U . . .
H36B H 0.284530 0.641707 0.399152 0.059 Uiso 1 1 calc R U . . .
H36C H 0.417253 0.619968 0.372923 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5160(4) -0.1821(3) 0.34797(13) 0.0432(10) Uani 1 1 d . . . . .
H5 H 0.569952 -0.240233 0.350715 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1326(4) 0.4598(3) 0.19604(13) 0.0528(12) Uani 1 1 d . . . . .
H30 H 0.172377 0.437510 0.171207 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3887(4) -0.1795(3) 0.32313(13) 0.0454(10) Uani 1 1 d . . . . .
H4 H 0.354474 -0.236641 0.308666 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0284(5) 0.5330(4) 0.19739(14) 0.0622(13) Uani 1 1 d . . . . .
H31 H -0.014461 0.568783 0.173641 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5949(4) 0.2073(3) 0.31028(12) 0.0469(10) Uani 1 1 d D U . . .
H37A H 0.612932 0.138757 0.318452 0.056 Uiso 0.733(7) 1 calc R U P A 1
H37B H 0.497589 0.212777 0.295733 0.056 Uiso 0.733(7) 1 calc R U P A 1
H37C H 0.543229 0.147659 0.316878 0.056 Uiso 0.267(7) 1 calc R U P A 2
H37D H 0.538763 0.241427 0.286498 0.056 Uiso 0.267(7) 1 calc R U P A 2
C39 C 0.8036(5) 0.2992(4) 0.30798(16) 0.0427(14) Uani 0.733(7) 1 d D U P A 1
H39A H 0.804493 0.366253 0.296775 0.051 Uiso 0.733(7) 1 calc R U P A 1
H39B H 0.899163 0.270824 0.307207 0.051 Uiso 0.733(7) 1 calc R U P A 1
C38 C 0.6980(6) 0.2410(5) 0.28234(19) 0.0527(15) Uani 0.733(7) 1 d D U P A 1
H38A H 0.650635 0.280500 0.258736 0.063 Uiso 0.733(7) 1 calc R U P A 1
H38B H 0.744120 0.184940 0.269704 0.063 Uiso 0.733(7) 1 calc R U P A 1
C39A C 0.8349(15) 0.2387(13) 0.3261(5) 0.054(3) Uani 0.267(7) 1 d D U P A 2
H39C H 0.897680 0.193808 0.343789 0.064 Uiso 0.267(7) 1 calc R U P A 2
H39D H 0.894062 0.278242 0.308420 0.064 Uiso 0.267(7) 1 calc R U P A 2
C38A C 0.7283(12) 0.1829(12) 0.2979(5) 0.042(2) Uani 0.267(7) 1 d D U P A 2
H38C H 0.733959 0.200081 0.267500 0.051 Uiso 0.267(7) 1 calc R U P A 2
H38D H 0.745398 0.112415 0.301472 0.051 Uiso 0.267(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 Mg1 2.5013(14) . ?
Cl2 Mg2 2.4922(13) . ?
Cl1 Mg1 2.4796(14) . ?
Cl1 Mg2 2.4728(14) . ?
Mg1 O1 2.317(3) . ?
Mg1 N4 2.300(3) . ?
Mg1 N1 2.095(3) . ?
Mg1 N2 2.211(3) . ?
Mg2 O1 2.452(3) . ?
Mg2 N5 2.080(3) . ?
Mg2 N6 2.194(3) . ?
Mg2 N8 2.264(3) . ?
O1 C40 1.475(4) . ?
O1 C37 1.468(4) . ?
N3 C14 1.368(4) . ?
N3 C11 1.377(4) . ?
N3 C15 1.454(4) . ?
N5 C26 1.383(4) . ?
N5 C19 1.372(4) . ?
N6 C27 1.289(4) . ?
N6 C28 1.490(4) . ?
N4 C17 1.482(4) . ?
N4 C16 1.484(4) . ?
N4 C18 1.484(4) . ?
N8 C34 1.484(4) . ?
N8 C35 1.487(4) . ?
N8 C36 1.481(4) . ?
N7 C29 1.381(4) . ?
N7 C33 1.452(4) . ?
N7 C32 1.367(5) . ?
N1 C8 1.388(4) . ?
N1 C1 1.372(4) . ?
N2 C9 1.286(4) . ?
N2 C10 1.489(4) . ?
C26 C25 1.386(5) . ?
C26 C27 1.432(5) . ?
C24 C25 1.415(5) . ?
C24 C19 1.426(5) . ?
C24 C23 1.406(5) . ?
C25 H25 0.9500 . ?
C19 C20 1.412(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.370(5) . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.361(5) . ?
C29 C28 1.490(5) . ?
C29 C30 1.357(5) . ?
C8 C9 1.421(5) . ?
C8 C7 1.388(5) . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.372(5) . ?
C12 C13 1.418(5) . ?
C11 C10 1.486(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.538(5) . ?
C6 C1 1.429(5) . ?
C6 C7 1.406(5) . ?
C6 C5 1.409(5) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.376(5) . ?
C1 C2 1.408(5) . ?
C7 H7 0.93(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.528(5) . ?
C20 H20 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.353(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C39 1.482(6) . ?
C40 C39A 1.396(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.370(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(6) . ?
C4 H4 0.9500 . ?
C31 H31 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.454(6) . ?
C37 C38A 1.401(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.459(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C38A 1.488(15) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg2 Cl2 Mg1 81.14(4) . . ?
Mg2 Cl1 Mg1 81.95(4) . . ?
Cl1 Mg1 Cl2 86.98(4) . . ?
O1 Mg1 Cl2 78.50(7) . . ?
O1 Mg1 Cl1 79.01(7) . . ?
N4 Mg1 Cl2 92.59(8) . . ?
N4 Mg1 Cl1 92.38(8) . . ?
N4 Mg1 O1 167.83(10) . . ?
N1 Mg1 Cl2 100.78(9) . . ?
N1 Mg1 Cl1 167.44(10) . . ?
N1 Mg1 O1 92.76(10) . . ?
N1 Mg1 N4 97.07(11) . . ?
N1 Mg1 N2 78.51(11) . . ?
N2 Mg1 Cl2 171.19(9) . . ?
N2 Mg1 Cl1 92.30(9) . . ?
N2 Mg1 O1 92.74(10) . . ?
N2 Mg1 N4 96.22(11) . . ?
Cl1 Mg2 Cl2 87.33(4) . . ?
O1 Mg2 Cl2 76.23(6) . . ?
O1 Mg2 Cl1 76.65(7) . . ?
N5 Mg2 Cl2 165.43(10) . . ?
N5 Mg2 Cl1 97.67(9) . . ?
N5 Mg2 O1 91.55(10) . . ?
N5 Mg2 N6 79.00(11) . . ?
N5 Mg2 N8 97.10(11) . . ?
N6 Mg2 Cl2 93.36(9) . . ?
N6 Mg2 Cl1 168.32(9) . . ?
N6 Mg2 O1 92.18(10) . . ?
N6 Mg2 N8 98.30(11) . . ?
N8 Mg2 Cl2 96.27(8) . . ?
N8 Mg2 Cl1 93.21(8) . . ?
N8 Mg2 O1 167.50(10) . . ?
Mg1 O1 Mg2 85.79(8) . . ?
C40 O1 Mg1 117.8(2) . . ?
C40 O1 Mg2 115.8(2) . . ?
C37 O1 Mg1 114.7(2) . . ?
C37 O1 Mg2 117.8(2) . . ?
C37 O1 C40 104.9(3) . . ?
C14 N3 C11 109.2(3) . . ?
C14 N3 C15 124.7(3) . . ?
C11 N3 C15 125.0(3) . . ?
C26 N5 Mg2 112.2(2) . . ?
C19 N5 Mg2 143.5(2) . . ?
C19 N5 C26 104.3(3) . . ?
C27 N6 Mg2 111.3(2) . . ?
C27 N6 C28 115.8(3) . . ?
C28 N6 Mg2 132.8(2) . . ?
C17 N4 Mg1 105.4(2) . . ?
C17 N4 C16 107.7(3) . . ?
C17 N4 C18 107.4(3) . . ?
C16 N4 Mg1 110.5(2) . . ?
C18 N4 Mg1 115.4(2) . . ?
C18 N4 C16 110.0(3) . . ?
C34 N8 Mg2 109.5(2) . . ?
C34 N8 C35 110.4(3) . . ?
C35 N8 Mg2 115.4(2) . . ?
C36 N8 Mg2 107.1(2) . . ?
C36 N8 C34 107.0(3) . . ?
C36 N8 C35 107.1(3) . . ?
C29 N7 C33 125.3(3) . . ?
C32 N7 C29 108.6(3) . . ?
C32 N7 C33 125.9(3) . . ?
C8 N1 Mg1 112.0(2) . . ?
C1 N1 Mg1 143.5(2) . . ?
C1 N1 C8 104.3(3) . . ?
C9 N2 Mg1 110.9(2) . . ?
C9 N2 C10 115.8(3) . . ?
C10 N2 Mg1 133.0(2) . . ?
N5 C26 C25 112.9(3) . . ?
N5 C26 C27 118.1(3) . . ?
C25 C26 C27 129.0(3) . . ?
C25 C24 C19 105.7(3) . . ?
C23 C24 C25 135.0(3) . . ?
C23 C24 C19 119.3(3) . . ?
C26 C25 C24 105.7(3) . . ?
C26 C25 H25 127.1 . . ?
C24 C25 H25 127.1 . . ?
N5 C19 C24 111.3(3) . . ?
N5 C19 C20 128.1(3) . . ?
C20 C19 C24 120.5(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
N6 C27 C26 119.5(3) . . ?
N6 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N3 C14 H14 125.8 . . ?
C13 C14 N3 108.4(3) . . ?
C13 C14 H14 125.8 . . ?
N7 C29 C28 121.5(3) . . ?
C30 C29 N7 107.9(3) . . ?
C30 C29 C28 130.5(3) . . ?
N1 C8 C9 118.1(3) . . ?
C7 C8 N1 112.8(3) . . ?
C7 C8 C9 129.1(3) . . ?
N2 C9 C8 120.3(3) . . ?
N2 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C13 107.5(3) . . ?
C13 C12 H12 126.2 . . ?
N3 C11 C10 121.9(3) . . ?
C12 C11 N3 107.4(3) . . ?
C12 C11 C10 130.5(3) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
N3 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
N3 C15 C16 111.8(3) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C7 C6 C1 106.1(3) . . ?
C7 C6 C5 134.1(3) . . ?
C5 C6 C1 119.8(3) . . ?
C14 C13 C12 107.4(3) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
N1 C1 C6 111.1(3) . . ?
N1 C1 C2 128.4(3) . . ?
C2 C1 C6 120.6(3) . . ?
C8 C7 C6 105.8(3) . . ?
C8 C7 H7 126(2) . . ?
C6 C7 H7 128(2) . . ?
N7 C33 H33A 109.1 . . ?
N7 C33 H33B 109.1 . . ?
N7 C33 C34 112.7(3) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 H20 120.9 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C34 C33 112.5(3) . . ?
N8 C34 H34A 109.1 . . ?
N8 C34 H34B 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N6 C28 H28A 109.3 . . ?
N6 C28 H28B 109.3 . . ?
C29 C28 N6 111.5(3) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N4 C16 C15 113.3(3) . . ?
N4 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 N2 111.1(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
N7 C32 H32 125.7 . . ?
C31 C32 N7 108.5(4) . . ?
C31 C32 H32 125.7 . . ?
O1 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
O1 C40 H40C 110.0 . . ?
O1 C40 H40D 110.0 . . ?
O1 C40 C39 105.2(3) . . ?
H40A C40 H40B 108.8 . . ?
H40C C40 H40D 108.4 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
C39A C40 O1 108.5(7) . . ?
C39A C40 H40C 110.0 . . ?
C39A C40 H40D 110.0 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 H5 120.7 . . ?
C29 C30 H30 126.2 . . ?
C29 C30 C31 107.5(4) . . ?
C31 C30 H30 126.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C32 C31 C30 107.5(4) . . ?
C32 C31 H31 126.3 . . ?
C30 C31 H31 126.3 . . ?
O1 C37 H37A 110.6 . . ?
O1 C37 H37B 110.6 . . ?
O1 C37 H37C 109.7 . . ?
O1 C37 H37D 109.7 . . ?
H37A C37 H37B 108.7 . . ?
H37C C37 H37D 108.2 . . ?
C38 C37 O1 105.9(4) . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C38A C37 O1 109.6(6) . . ?
C38A C37 H37C 109.7 . . ?
C38A C37 H37D 109.7 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C38 C39 C40 106.6(4) . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C37 C38 C39 108.1(4) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39A H39C 110.1 . . ?
C40 C39A H39D 110.1 . . ?
C40 C39A C38A 108.2(10) . . ?
H39C C39A H39D 108.4 . . ?
C38A C39A H39C 110.1 . . ?
C38A C39A H39D 110.1 . . ?
C37 C38A C39A 106.9(10) . . ?
C37 C38A H38C 110.3 . . ?
C37 C38A H38D 110.3 . . ?
C39A C38A H38C 110.3 . . ?
C39A C38A H38D 110.3 . . ?
H38C C38A H38D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C40 C39 158.9(3) . . . . ?
Mg1 O1 C40 C39A 115.0(9) . . . . ?
Mg1 O1 C37 C38 -160.5(4) . . . . ?
Mg1 O1 C37 C38A -119.1(8) . . . . ?
Mg1 N4 C16 C15 70.6(3) . . . . ?
Mg1 N1 C8 C9 -4.3(4) . . . . ?
Mg1 N1 C8 C7 175.8(2) . . . . ?
Mg1 N1 C1 C6 -174.4(3) . . . . ?
Mg1 N1 C1 C2 6.2(6) . . . . ?
Mg1 N2 C9 C8 1.5(4) . . . . ?
Mg1 N2 C10 C11 108.7(3) . . . . ?
Mg2 O1 C40 C39 -101.7(3) . . . . ?
Mg2 O1 C40 C39A -145.6(9) . . . . ?
Mg2 O1 C37 C38 100.8(4) . . . . ?
Mg2 O1 C37 C38A 142.2(8) . . . . ?
Mg2 N5 C26 C25 179.1(2) . . . . ?
Mg2 N5 C26 C27 -0.1(4) . . . . ?
Mg2 N5 C19 C24 -178.2(3) . . . . ?
Mg2 N5 C19 C20 -0.2(6) . . . . ?
Mg2 N6 C27 C26 -1.1(4) . . . . ?
Mg2 N6 C28 C29 108.0(3) . . . . ?
Mg2 N8 C34 C33 71.9(3) . . . . ?
O1 C40 C39 C38 -19.0(5) . . . . ?
O1 C40 C39A C38A 11.0(16) . . . . ?
O1 C37 C38 C39 17.9(6) . . . . ?
O1 C37 C38A C39A -5.4(15) . . . . ?
N3 C14 C13 C12 -0.3(4) . . . . ?
N3 C11 C10 N2 -66.5(4) . . . . ?
N3 C15 C16 N4 -144.3(3) . . . . ?
N5 C26 C25 C24 -0.3(4) . . . . ?
N5 C26 C27 N6 0.9(5) . . . . ?
N5 C19 C20 C21 -178.3(3) . . . . ?
N7 C29 C28 N6 -62.3(4) . . . . ?
N7 C29 C30 C31 0.2(5) . . . . ?
N7 C33 C34 N8 -144.3(3) . . . . ?
N7 C32 C31 C30 -0.1(5) . . . . ?
N1 C8 C9 N2 1.8(5) . . . . ?
N1 C8 C7 C6 1.0(4) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
C26 N5 C19 C24 0.5(4) . . . . ?
C26 N5 C19 C20 178.6(3) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C24 C23 C22 C21 0.4(5) . . . . ?
C25 C26 C27 N6 -178.1(3) . . . . ?
C25 C24 C19 N5 -0.7(4) . . . . ?
C25 C24 C19 C20 -178.9(3) . . . . ?
C25 C24 C23 C22 178.9(4) . . . . ?
C19 N5 C26 C25 -0.1(4) . . . . ?
C19 N5 C26 C27 -179.3(3) . . . . ?
C19 C24 C25 C26 0.6(4) . . . . ?
C19 C24 C23 C22 -1.0(5) . . . . ?
C23 C24 C25 C26 -179.3(4) . . . . ?
C23 C24 C19 N5 179.2(3) . . . . ?
C23 C24 C19 C20 1.0(5) . . . . ?
C23 C22 C21 C20 0.2(5) . . . . ?
C27 N6 C28 C29 -67.8(4) . . . . ?
C27 C26 C25 C24 178.7(3) . . . . ?
C14 N3 C11 C12 -0.7(4) . . . . ?
C14 N3 C11 C10 176.0(3) . . . . ?
C14 N3 C15 C16 -78.9(4) . . . . ?
C29 N7 C33 C34 92.7(4) . . . . ?
C29 N7 C32 C31 0.2(5) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C8 N1 C1 C6 0.6(4) . . . . ?
C8 N1 C1 C2 -178.8(3) . . . . ?
C9 N2 C10 C11 -65.3(4) . . . . ?
C9 C8 C7 C6 -178.8(3) . . . . ?
C12 C11 C10 N2 109.4(4) . . . . ?
C11 N3 C14 C13 0.7(4) . . . . ?
C11 N3 C15 C16 88.2(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C22 C21 C20 C19 -0.2(5) . . . . ?
C15 N3 C14 C13 169.5(3) . . . . ?
C15 N3 C11 C12 -169.5(3) . . . . ?
C15 N3 C11 C10 7.2(5) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C13 C12 C11 N3 0.5(4) . . . . ?
C13 C12 C11 C10 -175.8(4) . . . . ?
C1 N1 C8 C9 178.9(3) . . . . ?
C1 N1 C8 C7 -1.0(4) . . . . ?
C1 C6 C7 C8 -0.6(4) . . . . ?
C1 C6 C5 C4 0.6(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C7 C8 C9 N2 -178.3(4) . . . . ?
C7 C6 C1 N1 0.0(4) . . . . ?
C7 C6 C1 C2 179.5(3) . . . . ?
C7 C6 C5 C4 180.0(4) . . . . ?
C33 N7 C29 C28 1.1(5) . . . . ?
C33 N7 C29 C30 -174.5(3) . . . . ?
C33 N7 C32 C31 174.5(4) . . . . ?
C17 N4 C16 C15 -174.8(3) . . . . ?
C28 N6 C27 C26 175.6(3) . . . . ?
C28 C29 C30 C31 -175.0(4) . . . . ?
C10 N2 C9 C8 176.9(3) . . . . ?
C18 N4 C16 C15 -58.0(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C32 N7 C29 C28 175.4(3) . . . . ?
C32 N7 C29 C30 -0.2(4) . . . . ?
C32 N7 C33 C34 -80.6(4) . . . . ?
C40 O1 C37 C38 -29.6(5) . . . . ?
C40 O1 C37 C38A 11.8(9) . . . . ?
C40 C39 C38 C37 0.8(7) . . . . ?
C40 C39A C38A C37 -3.6(18) . . . . ?
C35 N8 C34 C33 -56.1(4) . . . . ?
C36 N8 C34 C33 -172.3(3) . . . . ?
C5 C6 C1 N1 179.5(3) . . . . ?
C5 C6 C1 C2 -1.0(5) . . . . ?
C5 C6 C7 C8 180.0(4) . . . . ?
C30 C29 C28 N6 112.3(5) . . . . ?
C37 O1 C40 C39 29.9(4) . . . . ?
C37 O1 C40 C39A -13.9(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 42 electrons were 
found in a volume of 234Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[C6H14] per Asymmetric Unit 
which account for 40 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.322 0.000 0.000 117.4 21.3 '0.4 C7H8'
2 -0.396 0.500 0.500 117.4 21.3 '0.4 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2306727'
loop_
_audit_author_name
_audit_author_address
'Mengxiang Wu'
;Soochow University
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 Mg2 N8'
_chemical_formula_sum            'C44 H60 Mg2 N8'
_chemical_formula_weight         749.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0809(6)
_cell_length_b                   15.1297(7)
_cell_length_c                   20.6694(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.944(2)
_cell_angle_gamma                90
_cell_volume                     4085.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      26.907
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.9481.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89160
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6011
_reflns_number_total             9397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9397
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+5.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C33A \\sim C34A \\sim C35A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C32, C33A, C34A, C35A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C32, C33, C34, C35}
4. Others
 Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=
 Sof(H34D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C19(H19A,
 H19B), C20(H20A,H20B), C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B),
 C34(H34A,H34B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C33A(H33C,
 H33D), C34A(H34C,H34D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C35(H35A,H35B,
 H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2835(2) 0.46317(18) 0.26616(14) 0.0328(6) Uani 1 1 d . . . . .
C2 C 0.1884(2) 0.49897(19) 0.25105(16) 0.0401(7) Uani 1 1 d . . . . .
H2 H 0.150222 0.535010 0.277895 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1593(2) 0.4712(2) 0.18751(16) 0.0410(7) Uani 1 1 d . . . . .
C4 C 0.0751(2) 0.4855(2) 0.14425(19) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.020903 0.521722 0.156309 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0719(3) 0.4466(3) 0.08418(19) 0.0602(10) Uani 1 1 d . . . . .
H5 H 0.014785 0.455732 0.055508 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1521(3) 0.3940(3) 0.06522(17) 0.0590(10) Uani 1 1 d . . . . .
H6 H 0.148316 0.367655 0.023989 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2371(3) 0.3799(3) 0.10599(16) 0.0514(9) Uani 1 1 d . . . . .
H7 H 0.291571 0.344909 0.092665 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2412(2) 0.4183(2) 0.16715(15) 0.0385(7) Uani 1 1 d . . . . .
C9 C 0.3497(2) 0.46869(18) 0.32818(14) 0.0330(6) Uani 1 1 d . . . . .
H9 H 0.340474 0.412886 0.352195 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3169(2) 0.5445(2) 0.37173(15) 0.0400(7) Uani 1 1 d . . . . .
H10A H 0.376594 0.563728 0.398733 0.048 Uiso 1 1 calc R U . . .
H10B H 0.295220 0.594495 0.344159 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2306(3) 0.5222(2) 0.41587(17) 0.0500(9) Uani 1 1 d . . . . .
H11A H 0.173816 0.495955 0.389732 0.060 Uiso 1 1 calc R U . . .
H11B H 0.255199 0.477872 0.447544 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1911(3) 0.6018(3) 0.45186(18) 0.0610(10) Uani 1 1 d . . . . .
H12A H 0.169567 0.647061 0.420081 0.073 Uiso 1 1 calc R U . . .
H12B H 0.130420 0.583890 0.474503 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2650(4) 0.6412(4) 0.4989(2) 0.0908(16) Uani 1 1 d . . . . .
H13A H 0.324063 0.661902 0.476809 0.136 Uiso 1 1 calc R U . . .
H13B H 0.286502 0.597194 0.530959 0.136 Uiso 1 1 calc R U . . .
H13C H 0.233421 0.690521 0.520255 0.136 Uiso 1 1 calc R U . . .
C14 C 0.5248(2) 0.4475(2) 0.37078(14) 0.0376(7) Uani 1 1 d . . . . .
H14A H 0.501167 0.479624 0.408406 0.045 Uiso 1 1 calc R U . . .
H14B H 0.595062 0.466693 0.364294 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5268(2) 0.3515(2) 0.38660(16) 0.0449(8) Uani 1 1 d . . . . .
C16 C 0.4721(3) 0.3045(3) 0.43004(18) 0.0605(10) Uani 1 1 d . . . . .
H16 H 0.420826 0.327456 0.455461 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5061(3) 0.2161(3) 0.4300(2) 0.0724(13) Uani 1 1 d . . . . .
H17 H 0.481272 0.169647 0.455068 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5808(3) 0.2102(2) 0.3873(2) 0.0633(11) Uani 1 1 d . . . . .
H18 H 0.617727 0.158991 0.377679 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6595(2) 0.3089(2) 0.30778(17) 0.0474(8) Uani 1 1 d . . . . .
H19A H 0.729780 0.293387 0.322233 0.057 Uiso 1 1 calc R U . . .
H19B H 0.658394 0.372222 0.297828 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6314(2) 0.2584(2) 0.24659(18) 0.0476(8) Uani 1 1 d . . . . .
H20A H 0.681424 0.272403 0.214391 0.057 Uiso 1 1 calc R U . . .
H20B H 0.636916 0.195031 0.255966 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4487(3) 0.2224(2) 0.2497(2) 0.0580(10) Uani 1 1 d . . . . .
H21A H 0.467562 0.160443 0.247895 0.087 Uiso 1 1 calc R U . . .
H21B H 0.382386 0.230884 0.227341 0.087 Uiso 1 1 calc R U . . .
H21C H 0.445330 0.240510 0.294508 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5236(3) 0.2508(2) 0.14826(18) 0.0587(10) Uani 1 1 d . . . . .
H22A H 0.574035 0.284586 0.125927 0.088 Uiso 1 1 calc R U . . .
H22B H 0.455946 0.262665 0.128793 0.088 Uiso 1 1 calc R U . . .
H22C H 0.538611 0.188249 0.144750 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7082(2) 0.52730(18) 0.22018(14) 0.0322(6) Uani 1 1 d . . . . .
C24 C 0.8042(2) 0.49185(19) 0.23299(15) 0.0381(7) Uani 1 1 d . . . . .
H24 H 0.842894 0.459387 0.204148 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8335(2) 0.51386(19) 0.29827(16) 0.0387(7) Uani 1 1 d . . . . .
C26 C 0.9189(2) 0.4958(2) 0.34004(18) 0.0488(8) Uani 1 1 d . . . . .
H26 H 0.974655 0.463529 0.325476 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9195(3) 0.5262(2) 0.40235(18) 0.0544(9) Uani 1 1 d . . . . .
H27 H 0.975879 0.513389 0.430812 0.065 Uiso 1 1 calc R U . . .
C28 C 0.8388(3) 0.5755(3) 0.42482(17) 0.0546(9) Uani 1 1 d . . . . .
H28 H 0.841993 0.596226 0.467743 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7538(2) 0.5943(2) 0.38450(15) 0.0457(8) Uani 1 1 d . . . . .
H29 H 0.698978 0.627207 0.399684 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7512(2) 0.56344(19) 0.32111(14) 0.0347(7) Uani 1 1 d . . . . .
C31 C 0.6408(2) 0.52479(19) 0.15924(13) 0.0331(6) Uani 1 1 d . . . . .
H31 H 0.648951 0.581969 0.136808 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6730(2) 0.4516(2) 0.11295(14) 0.0393(7) Uani 1 1 d D U . . .
H32A H 0.698977 0.401630 0.139046 0.047 Uiso 0.798(6) 1 calc R U P A 1
H32B H 0.611736 0.431251 0.087986 0.047 Uiso 0.798(6) 1 calc R U P A 1
H32C H 0.681517 0.396317 0.137286 0.047 Uiso 0.202(6) 1 calc R U P A 2
H32D H 0.618013 0.442721 0.079553 0.047 Uiso 0.202(6) 1 calc R U P A 2
C33 C 0.7537(4) 0.4764(3) 0.0654(2) 0.0443(15) Uani 0.798(6) 1 d D U P A 1
H33A H 0.734292 0.532520 0.044501 0.053 Uiso 0.798(6) 1 calc R U P A 1
H33B H 0.819384 0.485313 0.089461 0.053 Uiso 0.798(6) 1 calc R U P A 1
C34 C 0.7669(4) 0.4075(3) 0.0138(2) 0.0472(12) Uani 0.798(6) 1 d D U P A 1
H34A H 0.702405 0.401605 -0.012071 0.057 Uiso 0.798(6) 1 calc R U P A 1
H34B H 0.819160 0.427855 -0.015049 0.057 Uiso 0.798(6) 1 calc R U P A 1
C35 C 0.7974(5) 0.3186(3) 0.0400(3) 0.0737(18) Uani 0.798(6) 1 d D U P A 1
H35A H 0.805092 0.277814 0.004360 0.110 Uiso 0.798(6) 1 calc R U P A 1
H35B H 0.744970 0.296848 0.067482 0.110 Uiso 0.798(6) 1 calc R U P A 1
H35C H 0.861838 0.323449 0.065118 0.110 Uiso 0.798(6) 1 calc R U P A 1
C36 C 0.4636(2) 0.5423(2) 0.11832(14) 0.0390(7) Uani 1 1 d . . . . .
H36A H 0.393439 0.524841 0.126892 0.047 Uiso 1 1 calc R U . . .
H36B H 0.484384 0.507556 0.081181 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4625(2) 0.6375(2) 0.09933(16) 0.0447(8) Uani 1 1 d . . . . .
C38 C 0.5145(3) 0.6795(3) 0.05207(19) 0.0642(11) Uani 1 1 d . . . . .
H38 H 0.563027 0.653420 0.026034 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4824(3) 0.7681(3) 0.0494(2) 0.0792(14) Uani 1 1 d . . . . .
H39 H 0.505948 0.811970 0.021664 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4116(3) 0.7786(3) 0.0941(2) 0.0718(12) Uani 1 1 d . . . . .
H40 H 0.376909 0.831414 0.102689 0.086 Uiso 1 1 calc R U . . .
C41 C 0.3338(2) 0.6870(2) 0.17965(17) 0.0486(8) Uani 1 1 d . . . . .
H41A H 0.332015 0.623988 0.190550 0.058 Uiso 1 1 calc R U . . .
H41B H 0.263879 0.704997 0.166345 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3678(2) 0.7382(2) 0.23964(18) 0.0501(9) Uani 1 1 d . . . . .
H42A H 0.366528 0.801344 0.229170 0.060 Uiso 1 1 calc R U . . .
H42B H 0.318277 0.728116 0.272848 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4789(3) 0.7428(2) 0.33612(18) 0.0598(10) Uani 1 1 d . . . . .
H43A H 0.468195 0.806059 0.338997 0.090 Uiso 1 1 calc R U . . .
H43B H 0.546306 0.728065 0.354819 0.090 Uiso 1 1 calc R U . . .
H43C H 0.427244 0.712192 0.359624 0.090 Uiso 1 1 calc R U . . .
C44 C 0.5521(3) 0.7649(2) 0.2340(2) 0.0585(10) Uani 1 1 d . . . . .
H44A H 0.551013 0.747776 0.188771 0.088 Uiso 1 1 calc R U . . .
H44B H 0.618663 0.751271 0.254517 0.088 Uiso 1 1 calc R U . . .
H44C H 0.539309 0.827834 0.237218 0.088 Uiso 1 1 calc R U . . .
Mg1 Mg 0.47227(7) 0.40909(6) 0.22376(4) 0.0294(2) Uani 1 1 d . . . . .
Mg2 Mg 0.51998(7) 0.58132(6) 0.26466(4) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.31783(17) 0.41321(16) 0.21556(11) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.45976(17) 0.47433(15) 0.31305(11) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.59307(19) 0.29275(17) 0.36057(14) 0.0460(7) Uani 1 1 d . . . . .
N4 N 0.52701(18) 0.27668(16) 0.21767(13) 0.0409(6) Uani 1 1 d . . . . .
N5 N 0.67389(17) 0.57183(15) 0.27358(11) 0.0332(5) Uani 1 1 d . . . . .
N6 N 0.53087(17) 0.51741(15) 0.17544(11) 0.0310(5) Uani 1 1 d . . . . .
N7 N 0.3986(2) 0.69885(18) 0.12500(14) 0.0494(7) Uani 1 1 d . . . . .
N8 N 0.47132(19) 0.71528(16) 0.26724(13) 0.0406(6) Uani 1 1 d . . . . .
C33A C 0.7721(14) 0.4719(13) 0.0801(12) 0.047(3) Uani 0.202(6) 1 d D U P A 2
H33C H 0.759706 0.521395 0.050057 0.056 Uiso 0.202(6) 1 calc R U P A 2
H33D H 0.823682 0.491110 0.113178 0.056 Uiso 0.202(6) 1 calc R U P A 2
C34A C 0.8148(12) 0.3960(12) 0.0434(9) 0.052(3) Uani 0.202(6) 1 d D U P A 2
H34C H 0.872053 0.418157 0.019266 0.063 Uiso 0.202(6) 1 calc R U P A 2
H34D H 0.842859 0.352939 0.074966 0.063 Uiso 0.202(6) 1 calc R U P A 2
C35A C 0.7430(15) 0.3482(16) -0.0032(10) 0.074(5) Uani 0.202(6) 1 d D U P A 2
H35D H 0.719629 0.388190 -0.037543 0.111 Uiso 0.202(6) 1 calc R U P A 2
H35E H 0.684658 0.326948 0.019414 0.111 Uiso 0.202(6) 1 calc R U P A 2
H35F H 0.778148 0.298500 -0.021682 0.111 Uiso 0.202(6) 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
C1 C2 1.378(4) . ?
C1 C9 1.512(4) . ?
C1 Mg1 2.785(3) . ?
C1 N1 1.383(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.413(4) . ?
C3 C4 1.400(4) . ?
C3 C8 1.418(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.389(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.390(4) . ?
C8 N1 1.381(4) . ?
C9 H9 0.9900 . ?
C9 C10 1.533(4) . ?
C9 N2 1.491(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.525(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.520(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.463(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.490(4) . ?
C14 N2 1.485(4) . ?
C15 C16 1.374(4) . ?
C15 N3 1.370(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.410(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.353(5) . ?
C18 H18 0.9400 . ?
C18 N3 1.379(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.507(5) . ?
C19 N3 1.450(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 N4 1.488(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 N4 1.494(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 N4 1.486(4) . ?
C23 C24 1.379(4) . ?
C23 C31 1.500(4) . ?
C23 Mg2 2.794(3) . ?
C23 N5 1.387(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.423(4) . ?
C25 C26 1.403(4) . ?
C25 C30 1.414(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9400 . ?
C29 C30 1.390(4) . ?
C30 N5 1.379(4) . ?
C31 H31 0.9900 . ?
C31 C32 1.536(4) . ?
C31 N6 1.497(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 C33 1.526(5) . ?
C32 C33A 1.526(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.507(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.496(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.493(4) . ?
C36 N6 1.484(4) . ?
C37 C38 1.374(4) . ?
C37 N7 1.374(4) . ?
C38 H38 0.9400 . ?
C38 C39 1.405(6) . ?
C39 H39 0.9400 . ?
C39 C40 1.351(6) . ?
C40 H40 0.9400 . ?
C40 N7 1.380(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.509(5) . ?
C41 N7 1.457(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 N8 1.483(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C43 N8 1.482(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 N8 1.492(4) . ?
Mg1 N1 2.020(2) . ?
Mg1 N2 2.107(2) . ?
Mg1 N4 2.133(3) . ?
Mg1 N6 2.086(2) . ?
Mg2 N2 2.079(2) . ?
Mg2 N5 2.017(2) . ?
Mg2 N6 2.094(2) . ?
Mg2 N8 2.126(3) . ?
C33A H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A C34A 1.500(10) . ?
C34A H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A C35A 1.496(10) . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 129.9(3) . . ?
C2 C1 Mg1 148.1(2) . . ?
C2 C1 N1 111.6(3) . . ?
C9 C1 Mg1 78.74(15) . . ?
N1 C1 C9 118.5(2) . . ?
N1 C1 Mg1 43.50(13) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C8 105.8(3) . . ?
C4 C3 C2 135.5(3) . . ?
C4 C3 C8 118.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 120.8(3) . . ?
N1 C8 C3 110.3(3) . . ?
N1 C8 C7 128.9(3) . . ?
C1 C9 H9 107.4 . . ?
C1 C9 C10 111.9(2) . . ?
C10 C9 H9 107.4 . . ?
N2 C9 C1 110.0(2) . . ?
N2 C9 H9 107.4 . . ?
N2 C9 C10 112.5(2) . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115.1(2) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.5(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.7(3) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
N2 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
N2 C14 C15 116.5(3) . . ?
C16 C15 C14 130.1(3) . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 C16 106.4(3) . . ?
C15 C16 H16 125.8 . . ?
C15 C16 C17 108.4(4) . . ?
C17 C16 H16 125.8 . . ?
C16 C17 H17 126.3 . . ?
C18 C17 C16 107.5(3) . . ?
C18 C17 H17 126.3 . . ?
C17 C18 H18 126.1 . . ?
C17 C18 N3 107.8(3) . . ?
N3 C18 H18 126.1 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
N3 C19 C20 114.6(3) . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N4 C20 C19 115.0(3) . . ?
N4 C20 H20A 108.5 . . ?
N4 C20 H20B 108.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
C24 C23 C31 129.9(3) . . ?
C24 C23 Mg2 149.3(2) . . ?
C24 C23 N5 111.4(3) . . ?
C31 C23 Mg2 78.11(15) . . ?
N5 C23 C31 118.7(2) . . ?
N5 C23 Mg2 43.10(13) . . ?
C23 C24 H24 126.6 . . ?
C23 C24 C25 106.8(3) . . ?
C25 C24 H24 126.6 . . ?
C26 C25 C24 134.9(3) . . ?
C26 C25 C30 119.6(3) . . ?
C30 C25 C24 105.5(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C25 120.7(3) . . ?
N5 C30 C25 110.7(3) . . ?
N5 C30 C29 128.5(3) . . ?
C23 C31 H31 107.3 . . ?
C23 C31 C32 111.9(2) . . ?
C32 C31 H31 107.3 . . ?
N6 C31 C23 110.1(2) . . ?
N6 C31 H31 107.3 . . ?
N6 C31 C32 112.5(2) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C31 C32 H32C 108.9 . . ?
C31 C32 H32D 108.9 . . ?
H32A C32 H32B 107.3 . . ?
H32C C32 H32D 107.7 . . ?
C33 C32 C31 116.5(3) . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C33A C32 C31 113.5(7) . . ?
C33A C32 H32C 108.9 . . ?
C33A C32 H32D 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.2(4) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.9(4) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
N6 C36 H36A 108.1 . . ?
N6 C36 H36B 108.1 . . ?
N6 C36 C37 116.8(3) . . ?
C38 C37 C36 129.4(3) . . ?
C38 C37 N7 107.2(3) . . ?
N7 C37 C36 123.3(3) . . ?
C37 C38 H38 125.9 . . ?
C37 C38 C39 108.1(4) . . ?
C39 C38 H38 125.9 . . ?
C38 C39 H39 126.3 . . ?
C40 C39 C38 107.5(3) . . ?
C40 C39 H39 126.3 . . ?
C39 C40 H40 125.7 . . ?
C39 C40 N7 108.6(4) . . ?
N7 C40 H40 125.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
N7 C41 H41A 108.6 . . ?
N7 C41 H41B 108.6 . . ?
N7 C41 C42 114.5(3) . . ?
C41 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N8 C42 C41 114.9(3) . . ?
N8 C42 H42A 108.5 . . ?
N8 C42 H42B 108.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
N1 Mg1 N2 86.37(10) . . ?
N1 Mg1 N4 111.19(10) . . ?
N1 Mg1 N6 109.04(10) . . ?
N2 Mg1 N4 122.21(10) . . ?
N6 Mg1 N2 95.64(9) . . ?
N6 Mg1 N4 125.24(10) . . ?
N2 Mg2 N6 96.24(9) . . ?
N2 Mg2 N8 127.51(10) . . ?
N5 Mg2 N2 107.56(10) . . ?
N5 Mg2 N6 86.27(10) . . ?
N5 Mg2 N8 111.36(10) . . ?
N6 Mg2 N8 119.76(10) . . ?
C1 N1 Mg1 108.37(18) . . ?
C8 N1 C1 105.4(2) . . ?
C8 N1 Mg1 138.4(2) . . ?
C9 N2 Mg1 106.03(17) . . ?
C9 N2 Mg2 122.63(17) . . ?
C14 N2 C9 109.6(2) . . ?
C14 N2 Mg1 120.59(18) . . ?
C14 N2 Mg2 112.55(17) . . ?
Mg2 N2 Mg1 83.97(9) . . ?
C15 N3 C18 109.9(3) . . ?
C15 N3 C19 127.0(3) . . ?
C18 N3 C19 122.8(3) . . ?
C20 N4 C21 110.8(3) . . ?
C20 N4 Mg1 117.05(19) . . ?
C21 N4 Mg1 104.52(19) . . ?
C22 N4 C20 108.7(3) . . ?
C22 N4 C21 107.2(3) . . ?
C22 N4 Mg1 108.1(2) . . ?
C23 N5 Mg2 108.88(18) . . ?
C30 N5 C23 105.5(2) . . ?
C30 N5 Mg2 139.75(19) . . ?
C31 N6 Mg1 123.13(17) . . ?
C31 N6 Mg2 105.79(17) . . ?
C36 N6 C31 109.9(2) . . ?
C36 N6 Mg1 111.27(17) . . ?
C36 N6 Mg2 121.29(18) . . ?
Mg1 N6 Mg2 84.13(9) . . ?
C37 N7 C40 108.7(3) . . ?
C37 N7 C41 127.3(3) . . ?
C40 N7 C41 123.8(3) . . ?
C42 N8 C44 111.1(3) . . ?
C42 N8 Mg2 118.79(19) . . ?
C43 N8 C42 108.6(3) . . ?
C43 N8 C44 106.7(3) . . ?
C43 N8 Mg2 106.6(2) . . ?
C44 N8 Mg2 104.35(19) . . ?
C32 C33A H33C 108.6 . . ?
C32 C33A H33D 108.6 . . ?
H33C C33A H33D 107.6 . . ?
C34A C33A C32 114.7(12) . . ?
C34A C33A H33C 108.6 . . ?
C34A C33A H33D 108.6 . . ?
C33A C34A H34C 108.0 . . ?
C33A C34A H34D 108.0 . . ?
H34C C34A H34D 107.2 . . ?
C35A C34A C33A 117.2(16) . . ?
C35A C34A H34C 108.0 . . ?
C35A C34A H34D 108.0 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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
C1 C2 C3 C4 -178.3(3) . . . . ?
C1 C2 C3 C8 0.0(3) . . . . ?
C1 C9 C10 C11 85.0(3) . . . . ?
C1 C9 N2 C14 -159.7(2) . . . . ?
C1 C9 N2 Mg1 -28.1(2) . . . . ?
C1 C9 N2 Mg2 65.0(3) . . . . ?
C2 C1 C9 C10 -17.8(4) . . . . ?
C2 C1 C9 N2 -143.6(3) . . . . ?
C2 C1 N1 C8 0.1(3) . . . . ?
C2 C1 N1 Mg1 155.5(2) . . . . ?
C2 C3 C4 C5 -180.0(3) . . . . ?
C2 C3 C8 C7 180.0(3) . . . . ?
C2 C3 C8 N1 0.0(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C8 N1 C1 -0.1(3) . . . . ?
C3 C8 N1 Mg1 -143.5(2) . . . . ?
C4 C3 C8 C7 -1.3(4) . . . . ?
C4 C3 C8 N1 178.7(3) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C6 C7 C8 N1 179.9(3) . . . . ?
C7 C8 N1 C1 180.0(3) . . . . ?
C7 C8 N1 Mg1 36.6(5) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C9 C1 C2 C3 -177.9(3) . . . . ?
C9 C1 N1 C8 178.2(2) . . . . ?
C9 C1 N1 Mg1 -26.5(3) . . . . ?
C9 C10 C11 C12 -172.6(3) . . . . ?
C10 C9 N2 C14 74.7(3) . . . . ?
C10 C9 N2 Mg1 -153.7(2) . . . . ?
C10 C9 N2 Mg2 -60.6(3) . . . . ?
C10 C11 C12 C13 -65.7(5) . . . . ?
C14 C15 C16 C17 -176.4(3) . . . . ?
C14 C15 N3 C18 176.4(3) . . . . ?
C14 C15 N3 C19 -10.0(5) . . . . ?
C15 C14 N2 C9 73.2(3) . . . . ?
C15 C14 N2 Mg1 -50.2(3) . . . . ?
C15 C14 N2 Mg2 -146.7(2) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C15 N3 C18 -0.3(4) . . . . ?
C16 C15 N3 C19 173.3(3) . . . . ?
C16 C17 C18 N3 -0.6(5) . . . . ?
C17 C18 N3 C15 0.5(4) . . . . ?
C17 C18 N3 C19 -173.4(3) . . . . ?
C19 C20 N4 C21 -83.3(3) . . . . ?
C19 C20 N4 C22 159.2(3) . . . . ?
C19 C20 N4 Mg1 36.5(3) . . . . ?
C20 C19 N3 C15 -112.3(4) . . . . ?
C20 C19 N3 C18 60.5(4) . . . . ?
C23 C24 C25 C26 178.0(3) . . . . ?
C23 C24 C25 C30 -0.6(3) . . . . ?
C23 C31 C32 C33 -88.1(4) . . . . ?
C23 C31 C32 C33A -72.5(13) . . . . ?
C23 C31 N6 C36 162.7(2) . . . . ?
C23 C31 N6 Mg1 -63.1(3) . . . . ?
C23 C31 N6 Mg2 30.2(2) . . . . ?
C24 C23 C31 C32 18.2(4) . . . . ?
C24 C23 C31 N6 144.1(3) . . . . ?
C24 C23 N5 C30 -0.2(3) . . . . ?
C24 C23 N5 Mg2 -158.9(2) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C24 C25 C30 C29 178.6(3) . . . . ?
C24 C25 C30 N5 0.5(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C25 C30 N5 C23 -0.2(3) . . . . ?
C25 C30 N5 Mg2 147.8(2) . . . . ?
C26 C25 C30 C29 -0.2(4) . . . . ?
C26 C25 C30 N5 -178.3(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C28 C29 C30 N5 177.8(3) . . . . ?
C29 C30 N5 C23 -178.2(3) . . . . ?
C29 C30 N5 Mg2 -30.2(5) . . . . ?
C30 C25 C26 C27 0.7(5) . . . . ?
C31 C23 C24 C25 179.7(3) . . . . ?
C31 C23 N5 C30 -179.5(2) . . . . ?
C31 C23 N5 Mg2 21.7(3) . . . . ?
C31 C32 C33 C34 -169.3(4) . . . . ?
C31 C32 C33A C34A 170.3(16) . . . . ?
C32 C31 N6 C36 -71.7(3) . . . . ?
C32 C31 N6 Mg1 62.5(3) . . . . ?
C32 C31 N6 Mg2 155.76(19) . . . . ?
C32 C33 C34 C35 -59.0(6) . . . . ?
C32 C33A C34A C35A 50(3) . . . . ?
C36 C37 C38 C39 175.6(4) . . . . ?
C36 C37 N7 C40 -175.8(3) . . . . ?
C36 C37 N7 C41 9.5(5) . . . . ?
C37 C36 N6 C31 -70.0(3) . . . . ?
C37 C36 N6 Mg1 150.2(2) . . . . ?
C37 C36 N6 Mg2 54.0(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C37 N7 C40 -0.5(4) . . . . ?
C38 C37 N7 C41 -175.1(3) . . . . ?
C38 C39 C40 N7 0.3(5) . . . . ?
C39 C40 N7 C37 0.1(5) . . . . ?
C39 C40 N7 C41 175.0(3) . . . . ?
C41 C42 N8 C43 -158.8(3) . . . . ?
C41 C42 N8 C44 84.2(3) . . . . ?
C41 C42 N8 Mg2 -36.8(4) . . . . ?
C42 C41 N7 C37 110.4(4) . . . . ?
C42 C41 N7 C40 -63.5(4) . . . . ?
Mg1 C1 C2 C3 32.6(5) . . . . ?
Mg1 C1 C9 C10 146.3(2) . . . . ?
Mg1 C1 C9 N2 20.47(18) . . . . ?
Mg1 C1 N1 C8 -155.3(3) . . . . ?
Mg2 C23 C24 C25 -28.2(5) . . . . ?
Mg2 C23 C31 C32 -147.7(2) . . . . ?
Mg2 C23 C31 N6 -21.74(18) . . . . ?
Mg2 C23 N5 C30 158.7(3) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C1 C9 C10 164.6(2) . . . . ?
N1 C1 C9 N2 38.7(3) . . . . ?
N2 C9 C10 C11 -150.5(3) . . . . ?
N2 C14 C15 C16 -97.0(4) . . . . ?
N2 C14 C15 N3 87.2(4) . . . . ?
N3 C15 C16 C17 -0.1(4) . . . . ?
N3 C19 C20 N4 59.7(4) . . . . ?
N5 C23 C24 C25 0.5(3) . . . . ?
N5 C23 C31 C32 -162.6(2) . . . . ?
N5 C23 C31 N6 -36.7(3) . . . . ?
N6 C31 C32 C33 147.3(3) . . . . ?
N6 C31 C32 C33A 162.9(13) . . . . ?
N6 C36 C37 C38 98.5(4) . . . . ?
N6 C36 C37 N7 -87.3(4) . . . . ?
N7 C37 C38 C39 0.6(4) . . . . ?
N7 C41 C42 N8 -60.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-2
_database_code_depnum_ccdc_archive 'CCDC 2306726'
loop_
_audit_author_name
_audit_author_address
'Mengxiang Wu'
;Soochow University
China
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Br1.854 Mg2 N8 O'
_chemical_formula_sum            'C40 H50 Br1.86 Mg2 N8 O'
_chemical_formula_weight         855.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.4766(4)
_cell_length_b                   13.9573(5)
_cell_length_c                   31.4956(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.9610(10)
_cell_angle_gamma                90
_cell_volume                     4143.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7230.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            117735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6813
_reflns_number_total             8523
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+3.3867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C38 \\sim C37-C41
 with sigma of 0.02
 C38-C39 \\sim C41-C01I
 with sigma of 0.02
 C41-C01I \\sim C39-C38
 with sigma of 0.01
 C40-C39 \\sim C40-C01I
 with sigma of 0.02
 C41-C37 \\sim C38-C37
 with sigma of 0.01
 C01I-C40 \\sim C39-C40
 with sigma of 0.01
 C37-C39 \\sim C37-C01I
 with sigma of 0.04
 C38-C40 \\sim C41-C40
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H37A(0.85) H37B(0.85) H37C(0.15) H37D(0.15) C38(0.85) H38A(0.85)
 H38B(0.85) H40A(0.7) H40B(0.7) H40C(0.3) H40D(0.3) C39(0.7) H39A(0.7)
 H39B(0.7) C41(0.15) H41A(0.15) H41B(0.15) C01I(0.3) H01A(0.3) H01B(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C15(H15A,H15B), C16(H16A,H16B), C33(H33A,H33B), C28(H28A,
 H28B), C10(H10A,H10B), C37(H37A,H37B), C37(H37C,H37D), C38(H38A,H38B),
 C40(H40A,H40B), C40(H40C,H40D), C39(H39A,H39B), C41(H41A,H41B), C01I(H01A,H01B)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C20(H20), C7(H7), C9(H9), C21(H21), C30(H30), C22(H22), C32(H32),
 C5(H5), C2(H2), C25(H25), C14(H14), C31(H31), C23(H23), C3(H3), C12(H12),
 C13(H13), C4(H4)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.72127(3) 0.25732(2) 0.63804(2) 0.03230(10) Uani 0.9422(15) 1 d . . . .
.
Br1 Br 0.45672(3) 0.39294(2) 0.56750(2) 0.03224(10) Uani 0.9122(15) 1 d . . . .
.
Mg2 Mg 0.47989(8) 0.20995(5) 0.59057(3) 0.02911(19) Uani 1 1 d . . . . .
Mg1 Mg 0.56444(8) 0.41407(5) 0.64753(2) 0.02960(19) Uani 1 1 d . . . . .
O1 O 0.39049(19) 0.27518(14) 0.65013(6) 0.0426(5) Uani 1 1 d . . . . .
N8 N 0.6015(2) 0.17307(13) 0.53236(6) 0.0297(4) Uani 1 1 d . . . . .
N7 N 0.2660(2) 0.18805(14) 0.46058(6) 0.0321(5) Uani 1 1 d . . . . .
N3 N 0.9186(2) 0.48868(16) 0.73884(7) 0.0378(5) Uani 1 1 d . . . . .
N1 N 0.4165(2) 0.51229(14) 0.66583(6) 0.0309(4) Uani 1 1 d . . . . .
N4 N 0.7299(2) 0.52048(14) 0.63083(6) 0.0312(4) Uani 1 1 d . . . . .
N6 N 0.2674(2) 0.17528(14) 0.55879(6) 0.0314(4) Uani 1 1 d . . . . .
N5 N 0.4542(2) 0.06856(14) 0.61128(6) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.6157(2) 0.41360(14) 0.71704(6) 0.0308(4) Uani 1 1 d . . . . .
C35 C 0.6947(3) 0.24944(18) 0.51806(9) 0.0375(6) Uani 1 1 d . . . . .
H35A H 0.637014 0.304960 0.508229 0.056 Uiso 1 1 calc R U . . .
H35B H 0.745062 0.225267 0.494604 0.056 Uiso 1 1 calc R U . . .
H35C H 0.763699 0.268513 0.541914 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5020(3) 0.14063(16) 0.49578(7) 0.0300(5) Uani 1 1 d . . . . .
H34A H 0.440019 0.089928 0.505649 0.036 Uiso 1 1 calc R U . . .
H34B H 0.557117 0.112174 0.473907 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4276(2) 0.52433(17) 0.70951(7) 0.0297(5) Uani 1 1 d . . . . .
C29 C 0.1538(3) 0.18572(17) 0.48503(8) 0.0335(5) Uani 1 1 d . . . . .
C11 C 0.8364(3) 0.43654(19) 0.76425(8) 0.0372(6) Uani 1 1 d . . . . .
C15 C 0.9100(3) 0.48247(19) 0.69251(8) 0.0375(6) Uani 1 1 d . . . . .
H15A H 0.877133 0.417615 0.683398 0.045 Uiso 1 1 calc R U . . .
H15B H 1.005761 0.491910 0.683289 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8090(3) 0.55696(17) 0.67069(8) 0.0335(5) Uani 1 1 d . . . . .
H16A H 0.740356 0.576789 0.690666 0.040 Uiso 1 1 calc R U . . .
H16B H 0.864021 0.614259 0.663943 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2344(3) 0.08765(18) 0.56606(8) 0.0325(5) Uani 1 1 d . . . . .
H27 H 0.146687 0.062253 0.553584 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2573(2) 0.62602(16) 0.68459(8) 0.0296(5) Uani 1 1 d . . . . .
C19 C 0.5194(3) -0.00435(16) 0.63507(7) 0.0300(5) Uani 1 1 d . . . . .
C36 C 0.6925(3) 0.09016(17) 0.54628(8) 0.0355(6) Uani 1 1 d . . . . .
H36A H 0.760430 0.109165 0.570401 0.053 Uiso 1 1 calc R U . . .
H36B H 0.744064 0.068794 0.522585 0.053 Uiso 1 1 calc R U . . .
H36C H 0.633192 0.037713 0.555053 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4085(3) 0.22186(17) 0.47518(8) 0.0325(5) Uani 1 1 d . . . . .
H33A H 0.402186 0.273952 0.496238 0.039 Uiso 1 1 calc R U . . .
H33B H 0.453037 0.248381 0.450653 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6496(3) -0.00392(17) 0.66106(7) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.705908 0.052479 0.664106 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4366(3) -0.09013(17) 0.63086(8) 0.0325(5) Uani 1 1 d . . . . .
C1 C 0.3112(2) 0.57468(16) 0.65046(8) 0.0303(5) Uani 1 1 d . . . . .
C7 C 0.3341(2) 0.59192(17) 0.72250(8) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.323670 0.611323 0.750916 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3290(3) 0.02871(17) 0.59277(7) 0.0311(5) Uani 1 1 d . . . . .
C28 C 0.1636(3) 0.22820(19) 0.52861(8) 0.0357(6) Uani 1 1 d . . . . .
H28A H 0.068982 0.226403 0.539300 0.043 Uiso 1 1 calc R U . . .
H28B H 0.193062 0.296074 0.527233 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5336(2) 0.47007(17) 0.73526(8) 0.0301(5) Uani 1 1 d . . . . .
H9 H 0.542804 0.475994 0.765472 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6935(3) -0.08674(18) 0.68186(8) 0.0388(6) Uani 1 1 d . . . . .
H21 H 0.780865 -0.087288 0.699615 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0466(3) 0.13437(19) 0.46276(8) 0.0388(6) Uani 1 1 d . . . . .
H30 H -0.043871 0.121168 0.471867 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6110(3) -0.17144(18) 0.67741(9) 0.0430(7) Uani 1 1 d . . . . .
H22 H 0.644671 -0.227819 0.692028 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2301(3) 0.13863(18) 0.42350(8) 0.0362(6) Uani 1 1 d . . . . .
H32 H 0.289216 0.129501 0.401259 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1495(3) 0.69474(17) 0.67522(9) 0.0347(6) Uani 1 1 d . . . . .
H5 H 0.111816 0.728714 0.697618 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2585(3) 0.59331(18) 0.60798(8) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.293940 0.559721 0.585102 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3140(3) -0.06703(18) 0.60329(8) 0.0348(6) Uani 1 1 d . . . . .
H25 H 0.237423 -0.108373 0.593925 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9998(3) 0.5524(2) 0.76362(9) 0.0485(7) Uani 1 1 d . . . . .
H14 H 1.064867 0.596958 0.753777 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0952(3) 0.10466(18) 0.42381(8) 0.0382(6) Uani 1 1 d . . . . .
H31 H 0.043640 0.067997 0.402013 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7286(3) 0.36625(19) 0.74617(8) 0.0357(6) Uani 1 1 d . . . . .
H10A H 0.685077 0.334506 0.769721 0.043 Uiso 1 1 calc R U . . .
H10B H 0.775490 0.316370 0.730241 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8305(3) 0.4861(2) 0.60096(9) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.885187 0.431953 0.613826 0.064 Uiso 1 1 calc R U . . .
H17B H 0.895300 0.538120 0.595191 0.064 Uiso 1 1 calc R U . . .
H17C H 0.777303 0.465561 0.574155 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4841(3) -0.17377(18) 0.65253(8) 0.0400(6) Uani 1 1 d . . . . .
H23 H 0.429104 -0.230799 0.649964 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1540(3) 0.66154(18) 0.60032(9) 0.0407(6) Uani 1 1 d . . . . .
H3 H 0.117494 0.674922 0.571696 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6517(3) 0.60310(17) 0.60982(9) 0.0415(6) Uani 1 1 d . . . . .
H18A H 0.597876 0.581616 0.583278 0.062 Uiso 1 1 calc R U . . .
H18B H 0.719421 0.652741 0.603365 0.062 Uiso 1 1 calc R U . . .
H18C H 0.586294 0.629334 0.628988 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8682(3) 0.4681(2) 0.80515(9) 0.0502(7) Uani 1 1 d . . . . .
H12 H 0.827774 0.445106 0.829565 0.060 Uiso 1 1 calc R U . . .
C13 C 0.9716(3) 0.5411(3) 0.80490(10) 0.0566(8) Uani 1 1 d . . . . .
H13 H 1.013547 0.575634 0.828959 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0999(3) 0.71199(18) 0.63377(9) 0.0393(6) Uani 1 1 d . . . . .
H4 H 0.027856 0.758654 0.627368 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2407(3) 0.3045(2) 0.64579(10) 0.0485(7) Uani 1 1 d D . . . .
H37A H 0.182274 0.258894 0.627434 0.058 Uiso 0.85 1 calc R U P A 1
H37B H 0.229780 0.369247 0.633033 0.058 Uiso 0.85 1 calc R U P A 1
H37C H 0.231400 0.371179 0.655857 0.058 Uiso 0.15 1 calc R U P B 2
H37D H 0.200097 0.300655 0.615589 0.058 Uiso 0.15 1 calc R U P B 2
C38 C 0.1976(4) 0.3044(3) 0.68949(12) 0.0582(10) Uani 0.85 1 d D . P C 1
H38A H 0.195590 0.370604 0.700733 0.070 Uiso 0.85 1 calc R U P C 1
H38B H 0.101973 0.275969 0.689741 0.070 Uiso 0.85 1 calc R U P C 1
C40 C 0.4090(4) 0.2148(2) 0.68843(9) 0.0564(8) Uani 1 1 d D . . . .
H40A H 0.394180 0.146414 0.680812 0.068 Uiso 0.7 1 calc R U P D 1
H40B H 0.505527 0.222546 0.703345 0.068 Uiso 0.7 1 calc R U P D 1
H40C H 0.458640 0.154895 0.682010 0.068 Uiso 0.3 1 calc R U P E 2
H40D H 0.467962 0.248863 0.711445 0.068 Uiso 0.3 1 calc R U P E 2
C39 C 0.3028(5) 0.2472(4) 0.71520(15) 0.0581(12) Uani 0.7 1 d D U P C 1
H39A H 0.348264 0.286155 0.739103 0.070 Uiso 0.7 1 calc R U P C 1
H39B H 0.256514 0.191395 0.727321 0.070 Uiso 0.7 1 calc R U P C 1
C41 C 0.1682(13) 0.2388(12) 0.6719(6) 0.050(5) Uani 0.15 1 d D . P C 2
H41A H 0.116177 0.189876 0.653637 0.060 Uiso 0.15 1 calc R U P C 2
H41B H 0.099242 0.273999 0.687544 0.060 Uiso 0.15 1 calc R U P C 2
C01I C 0.2761(8) 0.1925(8) 0.7022(3) 0.051(3) Uani 0.3 1 d D . P C 2
H01A H 0.270137 0.217043 0.731451 0.061 Uiso 0.3 1 calc R U P C 2
H01B H 0.261510 0.122223 0.702291 0.061 Uiso 0.3 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Mg2 2.6823(8) . ?
Br2 Mg1 2.6791(8) . ?
Br1 Mg2 2.6582(8) . ?
Br1 Mg1 2.6359(8) . ?
Mg2 O1 2.3227(19) . ?
Mg2 N8 2.322(2) . ?
Mg2 N6 2.207(2) . ?
Mg2 N5 2.100(2) . ?
Mg1 O1 2.552(2) . ?
Mg1 N1 2.085(2) . ?
Mg1 N4 2.261(2) . ?
Mg1 N2 2.193(2) . ?
O1 C37 1.470(3) . ?
O1 C40 1.468(3) . ?
N8 C35 1.484(3) . ?
N8 C34 1.482(3) . ?
N8 C36 1.482(3) . ?
N7 C29 1.377(3) . ?
N7 C33 1.459(3) . ?
N7 C32 1.368(3) . ?
N3 C11 1.381(3) . ?
N3 C15 1.455(3) . ?
N3 C14 1.367(4) . ?
N1 C8 1.379(3) . ?
N1 C1 1.374(3) . ?
N4 C16 1.483(3) . ?
N4 C17 1.487(3) . ?
N4 C18 1.488(3) . ?
N6 C27 1.289(3) . ?
N6 C28 1.491(3) . ?
N5 C19 1.372(3) . ?
N5 C26 1.383(3) . ?
N2 C9 1.284(3) . ?
N2 C10 1.490(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.540(3) . ?
C8 C7 1.385(3) . ?
C8 C9 1.440(3) . ?
C29 C28 1.489(3) . ?
C29 C30 1.374(4) . ?
C11 C10 1.486(4) . ?
C11 C12 1.365(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.426(3) . ?
C6 C1 1.429(3) . ?
C6 C7 1.415(3) . ?
C6 C5 1.410(3) . ?
C19 C20 1.408(3) . ?
C19 C24 1.430(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C24 C25 1.414(4) . ?
C24 C23 1.402(3) . ?
C1 C2 1.403(3) . ?
C7 H7 0.9500 . ?
C26 C25 1.388(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.416(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.364(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.362(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.363(4) . ?
C31 H31 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.413(4) . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.476(4) . ?
C37 C41 1.451(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.456(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C39 1.451(5) . ?
C40 C01I 1.409(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C01I 1.474(10) . ?
C01I H01A 0.9900 . ?
C01I H01B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 Br2 Mg2 79.20(2) . . ?
Mg1 Br1 Mg2 80.41(2) . . ?
Br1 Mg2 Br2 87.53(2) . . ?
O1 Mg2 Br2 79.33(5) . . ?
O1 Mg2 Br1 79.48(5) . . ?
N8 Mg2 Br2 91.74(6) . . ?
N8 Mg2 Br1 91.77(5) . . ?
N8 Mg2 O1 167.68(8) . . ?
N6 Mg2 Br2 172.66(6) . . ?
N6 Mg2 Br1 92.36(6) . . ?
N6 Mg2 O1 93.44(7) . . ?
N6 Mg2 N8 95.60(8) . . ?
N5 Mg2 Br2 100.26(6) . . ?
N5 Mg2 Br1 168.13(7) . . ?
N5 Mg2 O1 93.08(8) . . ?
N5 Mg2 N8 96.88(8) . . ?
N5 Mg2 N6 78.76(8) . . ?
Br1 Mg1 Br2 88.06(2) . . ?
O1 Mg1 Br2 75.57(4) . . ?
O1 Mg1 Br1 76.01(5) . . ?
N1 Mg1 Br2 164.76(7) . . ?
N1 Mg1 Br1 97.65(6) . . ?
N1 Mg1 O1 92.03(7) . . ?
N1 Mg1 N4 97.76(8) . . ?
N1 Mg1 N2 79.13(8) . . ?
N4 Mg1 Br2 95.98(6) . . ?
N4 Mg1 Br1 93.45(6) . . ?
N4 Mg1 O1 166.52(7) . . ?
N2 Mg1 Br2 92.36(6) . . ?
N2 Mg1 Br1 167.97(6) . . ?
N2 Mg1 O1 92.44(7) . . ?
N2 Mg1 N4 98.47(8) . . ?
Mg2 O1 Mg1 88.91(6) . . ?
C37 O1 Mg2 117.64(16) . . ?
C37 O1 Mg1 113.97(16) . . ?
C40 O1 Mg2 114.60(16) . . ?
C40 O1 Mg1 116.14(18) . . ?
C40 O1 C37 105.6(2) . . ?
C35 N8 Mg2 116.12(15) . . ?
C34 N8 Mg2 110.73(14) . . ?
C34 N8 C35 109.54(19) . . ?
C34 N8 C36 107.17(18) . . ?
C36 N8 Mg2 105.12(14) . . ?
C36 N8 C35 107.68(19) . . ?
C29 N7 C33 125.1(2) . . ?
C32 N7 C29 109.1(2) . . ?
C32 N7 C33 124.9(2) . . ?
C11 N3 C15 125.0(2) . . ?
C14 N3 C11 109.3(2) . . ?
C14 N3 C15 125.5(2) . . ?
C8 N1 Mg1 111.86(15) . . ?
C1 N1 Mg1 143.52(16) . . ?
C1 N1 C8 104.57(19) . . ?
C16 N4 Mg1 109.26(14) . . ?
C16 N4 C17 110.2(2) . . ?
C16 N4 C18 107.14(18) . . ?
C17 N4 Mg1 116.16(15) . . ?
C17 N4 C18 106.9(2) . . ?
C18 N4 Mg1 106.67(15) . . ?
C27 N6 Mg2 110.75(16) . . ?
C27 N6 C28 115.3(2) . . ?
C28 N6 Mg2 133.71(16) . . ?
C19 N5 Mg2 143.73(16) . . ?
C19 N5 C26 104.47(19) . . ?
C26 N5 Mg2 111.65(15) . . ?
C9 N2 Mg1 111.28(16) . . ?
C9 N2 C10 115.3(2) . . ?
C10 N2 Mg1 133.36(16) . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C34 H34A 108.9 . . ?
N8 C34 H34B 108.9 . . ?
N8 C34 C33 113.22(19) . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
N1 C8 C7 113.1(2) . . ?
N1 C8 C9 118.3(2) . . ?
C7 C8 C9 128.5(2) . . ?
N7 C29 C28 121.9(2) . . ?
C30 C29 N7 107.4(2) . . ?
C30 C29 C28 130.5(2) . . ?
N3 C11 C10 122.2(2) . . ?
C12 C11 N3 107.1(2) . . ?
C12 C11 C10 130.6(2) . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.2(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N4 C16 C15 112.6(2) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N6 C27 H27 119.9 . . ?
N6 C27 C26 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C7 C6 C1 105.9(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 134.7(2) . . ?
N5 C19 C20 129.2(2) . . ?
N5 C19 C24 111.0(2) . . ?
C20 C19 C24 119.8(2) . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C33 C34 111.58(19) . . ?
N7 C33 H33A 109.3 . . ?
N7 C33 H33B 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H20 120.7 . . ?
C25 C24 C19 105.9(2) . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 C25 133.6(2) . . ?
N1 C1 C6 110.8(2) . . ?
N1 C1 C2 128.8(2) . . ?
C2 C1 C6 120.3(2) . . ?
C8 C7 C6 105.6(2) . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
N5 C26 C27 118.5(2) . . ?
N5 C26 C25 113.0(2) . . ?
C25 C26 C27 128.5(2) . . ?
N6 C28 H28A 109.4 . . ?
N6 C28 H28B 109.4 . . ?
C29 C28 N6 111.4(2) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N2 C9 C8 119.4(2) . . ?
N2 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C29 C30 H30 126.1 . . ?
C29 C30 C31 107.8(2) . . ?
C31 C30 H30 126.1 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
N7 C32 H32 125.7 . . ?
C31 C32 N7 108.6(2) . . ?
C31 C32 H32 125.7 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
C24 C25 H25 127.2 . . ?
C26 C25 C24 105.6(2) . . ?
C26 C25 H25 127.2 . . ?
N3 C14 H14 125.8 . . ?
C13 C14 N3 108.3(3) . . ?
C13 C14 H14 125.8 . . ?
C30 C31 H31 126.5 . . ?
C32 C31 C30 107.1(2) . . ?
C32 C31 H31 126.5 . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 N2 111.4(2) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C23 H23 120.7 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23 120.7 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.2(3) . . ?
C13 C12 H12 125.9 . . ?
C14 C13 C12 107.1(3) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O1 C37 H37A 110.6 . . ?
O1 C37 H37B 110.6 . . ?
O1 C37 H37C 110.5 . . ?
O1 C37 H37D 110.5 . . ?
O1 C37 C38 105.8(2) . . ?
H37A C37 H37B 108.7 . . ?
H37C C37 H37D 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C41 C37 O1 106.3(6) . . ?
C41 C37 H37C 110.5 . . ?
C41 C37 H37D 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 C37 106.2(3) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
O1 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
O1 C40 H40C 109.6 . . ?
O1 C40 H40D 109.6 . . ?
H40A C40 H40B 108.8 . . ?
H40C C40 H40D 108.1 . . ?
C39 C40 O1 105.5(3) . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
C01I C40 O1 110.2(4) . . ?
C01I C40 H40C 109.6 . . ?
C01I C40 H40D 109.6 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C40 C39 C38 108.9(3) . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C37 C41 H41A 110.1 . . ?
C37 C41 H41B 110.1 . . ?
C37 C41 C01I 107.9(8) . . ?
H41A C41 H41B 108.4 . . ?
C01I C41 H41A 110.1 . . ?
C01I C41 H41B 110.1 . . ?
C40 C01I C41 106.6(7) . . ?
C40 C01I H01A 110.4 . . ?
C40 C01I H01B 110.4 . . ?
C41 C01I H01A 110.4 . . ?
C41 C01I H01B 110.4 . . ?
H01A C01I H01B 108.6 . . ?

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
Mg2 O1 C37 C38 157.3(2) . . . . ?
Mg2 O1 C37 C41 111.6(9) . . . . ?
Mg2 O1 C40 C39 -158.2(3) . . . . ?
Mg2 O1 C40 C01I -120.3(6) . . . . ?
Mg2 N8 C34 C33 70.9(2) . . . . ?
Mg2 N6 C27 C26 1.9(3) . . . . ?
Mg2 N6 C28 C29 109.1(2) . . . . ?
Mg2 N5 C19 C20 6.0(4) . . . . ?
Mg2 N5 C19 C24 -173.6(2) . . . . ?
Mg2 N5 C26 C27 -4.3(3) . . . . ?
Mg2 N5 C26 C25 175.41(17) . . . . ?
Mg1 O1 C37 C38 -100.7(3) . . . . ?
Mg1 O1 C37 C41 -146.3(9) . . . . ?
Mg1 O1 C40 C39 100.2(3) . . . . ?
Mg1 O1 C40 C01I 138.1(6) . . . . ?
Mg1 N1 C8 C7 177.71(16) . . . . ?
Mg1 N1 C8 C9 -0.3(3) . . . . ?
Mg1 N1 C1 C6 -176.4(2) . . . . ?
Mg1 N1 C1 C2 1.8(5) . . . . ?
Mg1 N4 C16 C15 72.6(2) . . . . ?
Mg1 N2 C9 C8 -1.2(3) . . . . ?
Mg1 N2 C10 C11 107.4(2) . . . . ?
O1 C37 C38 C39 -18.0(4) . . . . ?
O1 C37 C41 C01I 18.5(16) . . . . ?
O1 C40 C39 C38 16.1(5) . . . . ?
O1 C40 C01I C41 0.5(13) . . . . ?
N8 C34 C33 N7 -144.1(2) . . . . ?
N7 C29 C28 N6 -66.0(3) . . . . ?
N7 C29 C30 C31 0.1(3) . . . . ?
N7 C32 C31 C30 -0.1(3) . . . . ?
N3 C11 C10 N2 -61.8(3) . . . . ?
N3 C11 C12 C13 0.1(3) . . . . ?
N3 C15 C16 N4 -144.3(2) . . . . ?
N3 C14 C13 C12 -0.5(4) . . . . ?
N1 C8 C7 C6 -0.1(3) . . . . ?
N1 C8 C9 N2 1.0(3) . . . . ?
N1 C1 C2 C3 -178.3(2) . . . . ?
N6 C27 C26 N5 1.6(3) . . . . ?
N6 C27 C26 C25 -178.1(2) . . . . ?
N5 C19 C20 C21 -179.8(2) . . . . ?
N5 C19 C24 C25 -0.6(3) . . . . ?
N5 C19 C24 C23 179.9(2) . . . . ?
N5 C26 C25 C24 0.8(3) . . . . ?
C35 N8 C34 C33 -58.4(2) . . . . ?
C8 N1 C1 C6 0.4(3) . . . . ?
C8 N1 C1 C2 178.5(2) . . . . ?
C29 N7 C33 C34 88.5(3) . . . . ?
C29 N7 C32 C31 0.2(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C11 N3 C15 C16 92.8(3) . . . . ?
C11 N3 C14 C13 0.6(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C15 N3 C11 C10 0.6(4) . . . . ?
C15 N3 C11 C12 -175.2(2) . . . . ?
C15 N3 C14 C13 175.4(3) . . . . ?
C27 N6 C28 C29 -64.5(3) . . . . ?
C27 C26 C25 C24 -179.5(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C19 N5 C26 C27 179.1(2) . . . . ?
C19 N5 C26 C25 -1.2(3) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C24 C25 C26 -0.1(3) . . . . ?
C19 C24 C23 C22 -0.4(4) . . . . ?
C36 N8 C34 C33 -174.96(19) . . . . ?
C33 N7 C29 C28 6.7(4) . . . . ?
C33 N7 C29 C30 -169.6(2) . . . . ?
C33 N7 C32 C31 169.7(2) . . . . ?
C20 C19 C24 C25 179.7(2) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
C1 N1 C8 C7 -0.2(3) . . . . ?
C1 N1 C8 C9 -178.2(2) . . . . ?
C1 C6 C7 C8 0.3(3) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C8 C9 N2 -176.6(2) . . . . ?
C7 C6 C1 N1 -0.4(3) . . . . ?
C7 C6 C1 C2 -178.8(2) . . . . ?
C7 C6 C5 C4 178.5(3) . . . . ?
C26 N5 C19 C20 -179.3(2) . . . . ?
C26 N5 C19 C24 1.1(3) . . . . ?
C28 N6 C27 C26 176.9(2) . . . . ?
C28 C29 C30 C31 -175.8(2) . . . . ?
C9 N2 C10 C11 -68.6(3) . . . . ?
C9 C8 C7 C6 177.7(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C30 C29 C28 N6 109.3(3) . . . . ?
C32 N7 C29 C28 176.1(2) . . . . ?
C32 N7 C29 C30 -0.2(3) . . . . ?
C32 N7 C33 C34 -79.4(3) . . . . ?
C5 C6 C1 N1 179.1(2) . . . . ?
C5 C6 C1 C2 0.8(3) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C25 C24 C23 C22 -179.8(3) . . . . ?
C14 N3 C11 C10 175.4(2) . . . . ?
C14 N3 C11 C12 -0.4(3) . . . . ?
C14 N3 C15 C16 -81.2(3) . . . . ?
C10 N2 C9 C8 175.7(2) . . . . ?
C10 C11 C12 C13 -175.2(3) . . . . ?
C17 N4 C16 C15 -56.2(3) . . . . ?
C23 C24 C25 C26 179.3(3) . . . . ?
C18 N4 C16 C15 -172.2(2) . . . . ?
C12 C11 C10 N2 112.9(3) . . . . ?
C37 O1 C40 C39 -27.1(4) . . . . ?
C37 O1 C40 C01I 10.7(6) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C37 C41 C01I C40 -11.9(17) . . . . ?
C40 O1 C37 C38 28.0(3) . . . . ?
C40 O1 C37 C41 -17.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
