# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_new4_ct
_database_code_depnum_ccdc_archive 'CCDC 1554856'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H48 Mg N6), 3(C7 H8)'
_chemical_formula_sum            'C109 H120 Mg2 N12'
_chemical_formula_weight         1646.78
_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/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                   18.885(4)
_cell_length_b                   12.5765(19)
_cell_length_c                   21.644(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.462(4)
_cell_angle_gamma                90
_cell_volume                     4641.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11469
_cell_measurement_theta_min      1.1942
_cell_measurement_theta_max      28.3637
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.1664
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.640
_diffrn_reflns_theta_min         1.926
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measurement_method       dtprofit.ref
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5486
_reflns_number_total             11395
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         11395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      1.010
_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)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) C58(0.5) H58(0.5)
 C57(0.5) H57(0.5) C56(0.5) H56(0.5) C55(0.5) H55(0.5) C54(0.5) H54(0.5)
3.a Free rotating group:
 C52(C53,C58,C57,C56,C55,C54)
3.b Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C39(H39), C42(H42)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C32(H32),
  C35(H35), C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C58(H58), C57(H57), C56(H56), C55(H55), C54(H54)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_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
Mg1 Mg 0.65004(6) 0.17661(7) 0.37095(5) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.65724(15) 0.05604(18) 0.30374(13) 0.0282(6) Uani 1 1 d . . . . .
C1 C 0.6862(2) -0.0427(2) 0.30317(18) 0.0343(8) Uani 1 1 d . . . . .
H1 H 0.7230 -0.0780 0.3428 0.041 Uiso 1 1 calc R . . . .
N2 N 0.58943(15) 0.24490(18) 0.27324(13) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.6561(2) -0.0854(2) 0.23859(19) 0.0363(8) Uani 1 1 d . . . . .
H2 H 0.6680 -0.1531 0.2261 0.044 Uiso 1 1 calc R . . . .
N3 N 0.63539(15) 0.36615(18) 0.38541(13) 0.0266(6) Uani 1 1 d . . . . .
C3 C 0.6045(2) -0.0100(2) 0.19481(17) 0.0334(8) Uani 1 1 d . . . . .
H3 H 0.5739 -0.0162 0.1468 0.040 Uiso 1 1 calc R . . . .
N4 N 0.54161(16) 0.13310(18) 0.37305(14) 0.0294(6) Uani 1 1 d . . . . .
C4 C 0.60717(19) 0.0761(2) 0.23616(16) 0.0267(7) Uani 1 1 d . . . . .
N5 N 0.68373(15) 0.07125(18) 0.45551(13) 0.0264(6) Uani 1 1 d . . . . .
C5 C 0.56661(19) 0.1777(2) 0.22041(16) 0.0264(7) Uani 1 1 d . . . . .
N6 N 0.78868(15) 0.18912(18) 0.43508(13) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.5069(2) 0.2066(2) 0.15679(17) 0.0315(8) Uani 1 1 d . . . . .
H6 H 0.4912 0.1594 0.1190 0.038 Uiso 1 1 calc R . . . .
C7 C 0.4712(2) 0.3039(2) 0.14975(17) 0.0342(8) Uani 1 1 d . . . . .
H7 H 0.4304 0.3239 0.1069 0.041 Uiso 1 1 calc R . . . .
C8 C 0.49484(19) 0.3734(2) 0.20525(17) 0.0301(8) Uani 1 1 d . . . . .
H8 H 0.4711 0.4412 0.2011 0.036 Uiso 1 1 calc R . . . .
C9 C 0.55391(18) 0.3399(2) 0.26634(16) 0.0262(7) Uani 1 1 d . . . . .
C10 C 0.58362(19) 0.4038(2) 0.32857(16) 0.0262(7) Uani 1 1 d . . . . .
H10 H 0.5646 0.4740 0.3272 0.031 Uiso 1 1 calc R . . . .
C11 C 0.66251(19) 0.4411(2) 0.44182(16) 0.0267(7) Uani 1 1 d . . . . .
C12 C 0.7008(2) 0.5361(2) 0.43781(17) 0.0300(8) Uani 1 1 d . . . . .
C13 C 0.7181(2) 0.6086(2) 0.49101(17) 0.0352(8) Uani 1 1 d . . . . .
H13 H 0.7418 0.6745 0.4892 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7020(2) 0.5879(3) 0.54605(18) 0.0417(9) Uani 1 1 d . . . . .
H14 H 0.7127 0.6403 0.5806 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6704(2) 0.4916(2) 0.55130(18) 0.0369(8) Uani 1 1 d . . . . .
H15 H 0.6619 0.4767 0.5906 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6507(2) 0.4158(2) 0.49985(17) 0.0301(8) Uani 1 1 d . . . . .
C17 C 0.6129(2) 0.3111(2) 0.50483(17) 0.0315(8) Uani 1 1 d . . . . .
H17 H 0.6192 0.2603 0.4720 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5250(2) 0.3247(3) 0.48312(19) 0.0423(9) Uani 1 1 d . . . . .
H18A H 0.5167 0.3763 0.5133 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.5021 0.2561 0.4863 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.4998 0.3504 0.4358 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.6534(2) 0.2616(3) 0.57636(18) 0.0395(9) Uani 1 1 d . . . . .
H19A H 0.7096 0.2539 0.5890 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.6306 0.1916 0.5762 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.6459 0.3078 0.6095 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.7264(2) 0.5592(2) 0.38187(17) 0.0307(8) Uani 1 1 d . . . . .
H20 H 0.7111 0.4969 0.3501 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8158(2) 0.5706(3) 0.4117(2) 0.0434(9) Uani 1 1 d . . . . .
H21A H 0.8325 0.6308 0.4436 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.8313 0.5832 0.3746 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.8406 0.5053 0.4361 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.6864(2) 0.6569(3) 0.3403(2) 0.0493(10) Uani 1 1 d . . . . .
H22A H 0.6295 0.6465 0.3194 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.7041 0.6679 0.3043 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.6999 0.7192 0.3703 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.4641(2) 0.1478(2) 0.33659(17) 0.0329(8) Uani 1 1 d . . . . .
H23 H 0.4418 0.1986 0.3009 0.040 Uiso 1 1 calc R . . . .
C24 C 0.4206(2) 0.0798(2) 0.35732(18) 0.0335(8) Uani 1 1 d . . . . .
H24 H 0.3650 0.0753 0.3387 0.040 Uiso 1 1 calc R . . . .
C25 C 0.4743(2) 0.0194(2) 0.41080(17) 0.0332(8) Uani 1 1 d . . . . .
H25 H 0.4626 -0.0341 0.4360 0.040 Uiso 1 1 calc R . . . .
C26 C 0.54849(19) 0.0528(2) 0.42000(16) 0.0270(7) Uani 1 1 d . . . . .
C27 C 0.62637(19) 0.0180(2) 0.46367(16) 0.0271(7) Uani 1 1 d . . . . .
C28 C 0.6463(2) -0.0659(2) 0.51172(16) 0.0289(7) Uani 1 1 d . . . . .
H28 H 0.6066 -0.1034 0.5186 0.035 Uiso 1 1 calc R . . . .
C29 C 0.7238(2) -0.0923(2) 0.54820(17) 0.0322(8) Uani 1 1 d . . . . .
H29 H 0.7378 -0.1478 0.5811 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7820(2) -0.0388(2) 0.53767(16) 0.0308(8) Uani 1 1 d . . . . .
H30 H 0.8356 -0.0580 0.5617 0.037 Uiso 1 1 calc R . . . .
C31 C 0.75869(19) 0.0436(2) 0.49077(16) 0.0264(7) Uani 1 1 d . . . . .
C32 C 0.81317(19) 0.1108(2) 0.47683(16) 0.0281(7) Uani 1 1 d . . . . .
H32 H 0.8678 0.0962 0.4991 0.034 Uiso 1 1 calc R . . . .
C33 C 0.85038(19) 0.2586(2) 0.43646(17) 0.0289(7) Uani 1 1 d . . . . .
C34 C 0.8558(2) 0.2798(2) 0.37483(17) 0.0350(8) Uani 1 1 d . . . . .
C35 C 0.9212(2) 0.3372(2) 0.37964(18) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.9276 0.3513 0.3392 0.043 Uiso 1 1 calc R . . . .
C36 C 0.9769(2) 0.3741(2) 0.44171(19) 0.0370(9) Uani 1 1 d . . . . .
H36 H 1.0222 0.4098 0.4439 0.044 Uiso 1 1 calc R . . . .
C37 C 0.9666(2) 0.3591(2) 0.50028(18) 0.0354(8) Uani 1 1 d . . . . .
H37 H 1.0043 0.3872 0.5423 0.042 Uiso 1 1 calc R . . . .
C38 C 0.90214(19) 0.3034(2) 0.49932(17) 0.0301(7) Uani 1 1 d . . . . .
C39 C 0.8903(2) 0.2973(2) 0.56445(17) 0.0355(8) Uani 1 1 d . . . . .
H39 H 0.8390 0.2609 0.5529 0.043 Uiso 1 1 calc R . . . .
C40 C 0.8853(2) 0.4090(2) 0.59129(19) 0.0413(9) Uani 1 1 d . . . . .
H40A H 0.9359 0.4451 0.6056 0.062 Uiso 1 1 calc GR . . . .
H40B H 0.8724 0.4029 0.6304 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.8445 0.4502 0.5549 0.062 Uiso 1 1 calc GR . . . .
C41 C 0.9539(2) 0.2337(3) 0.62143(19) 0.0465(10) Uani 1 1 d . . . . .
H41A H 0.9541 0.1606 0.6060 0.070 Uiso 1 1 calc GR . . . .
H41B H 0.9433 0.2334 0.6620 0.070 Uiso 1 1 calc GR . . . .
H41C H 1.0051 0.2665 0.6330 0.070 Uiso 1 1 calc GR . . . .
C42 C 0.7949(2) 0.2431(3) 0.30573(18) 0.0392(9) Uani 1 1 d . . . . .
H42 H 0.7518 0.2078 0.3134 0.047 Uiso 1 1 calc R . . . .
C43 C 0.8259(3) 0.1635(3) 0.2725(2) 0.0883(19) Uani 1 1 d . . . . .
H43A H 0.8658 0.1970 0.2613 0.132 Uiso 1 1 calc GR . . . .
H43B H 0.7829 0.1372 0.2305 0.132 Uiso 1 1 calc GR . . . .
H43C H 0.8494 0.1039 0.3039 0.132 Uiso 1 1 calc GR . . . .
C44 C 0.7590(3) 0.3356(3) 0.2579(2) 0.0581(12) Uani 1 1 d . . . . .
H44A H 0.7419 0.3898 0.2812 0.087 Uiso 1 1 calc GR . . . .
H44B H 0.7137 0.3108 0.2170 0.087 Uiso 1 1 calc GR . . . .
H44C H 0.7980 0.3663 0.2445 0.087 Uiso 1 1 calc GR . . . .
C45 C 0.9124(2) 0.8749(3) 0.7140(2) 0.0490(10) Uani 1 1 d . . . . .
C46 C 0.9282(2) 0.7892(3) 0.6822(2) 0.0487(10) Uani 1 1 d . . . . .
H46 H 0.9619 0.7983 0.6603 0.058 Uiso 1 1 calc R . . . .
C47 C 0.8956(3) 0.6897(3) 0.6815(2) 0.0628(13) Uani 1 1 d . . . . .
H47 H 0.9065 0.6314 0.6590 0.075 Uiso 1 1 calc R . . . .
C48 C 0.8480(3) 0.6769(4) 0.7136(2) 0.0637(13) Uani 1 1 d . . . . .
H48 H 0.8261 0.6091 0.7141 0.076 Uiso 1 1 calc R . . . .
C49 C 0.8317(3) 0.7617(4) 0.7452(2) 0.0599(12) Uani 1 1 d . . . . .
H49 H 0.7984 0.7523 0.7675 0.072 Uiso 1 1 calc R . . . .
C50 C 0.8628(3) 0.8592(3) 0.7449(2) 0.0558(11) Uani 1 1 d . . . . .
H50 H 0.8501 0.9174 0.7663 0.067 Uiso 1 1 calc R . . . .
C51 C 0.9481(3) 0.9813(3) 0.7150(2) 0.0783(15) Uani 1 1 d . . . . .
H51A H 0.9719 0.9813 0.6827 0.117 Uiso 1 1 calc GR . . . .
H51B H 0.9885 0.9961 0.7612 0.117 Uiso 1 1 calc GR . . . .
H51C H 0.9074 1.0362 0.7018 0.117 Uiso 1 1 calc GR . . . .
C52 C 1.0962(4) 0.1192(6) 0.5618(4) 0.134(7) Uiso 0.5 1 d . . P A -1
H52A H 1.1137 0.1067 0.6109 0.201 Uiso 0.5 1 calc GR . P A -1
H52B H 1.0763 0.1920 0.5506 0.201 Uiso 0.5 1 calc GR . P A -1
H52C H 1.1404 0.1093 0.5500 0.201 Uiso 0.5 1 calc GR . P A -1
C53 C 1.0319(3) 0.0417(4) 0.5217(3) 0.068(3) Uiso 0.5 1 d G . P A -1
C58 C 1.0146(4) -0.0444(5) 0.5540(3) 0.079(7) Uiso 0.5 1 d G . P A -1
H58 H 1.0430 -0.0529 0.6021 0.094 Uiso 0.5 1 calc R . P A -1
C57 C 0.9563(4) -0.1177(4) 0.5168(3) 0.068(3) Uiso 0.5 1 d G . P A -1
H57 H 0.9454 -0.1756 0.5396 0.082 Uiso 0.5 1 calc R . P A -1
C56 C 0.9140(3) -0.1061(4) 0.4461(3) 0.049(3) Uiso 0.5 1 d G . P A -1
H56 H 0.8744 -0.1560 0.4206 0.059 Uiso 0.5 1 calc R . P A -1
C55 C 0.9304(3) -0.0206(4) 0.4131(3) 0.062(2) Uiso 0.5 1 d G . P A -1
H55 H 0.9017 -0.0122 0.3651 0.075 Uiso 0.5 1 calc R . P A -1
C54 C 0.9887(3) 0.0524(4) 0.4507(3) 0.043(4) Uiso 0.5 1 d G . P A -1
H54 H 0.9994 0.1104 0.4278 0.051 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.146(3) . ?
Mg1 N2 2.107(3) . ?
Mg1 N3 2.435(3) . ?
Mg1 N4 2.139(3) . ?
Mg1 N5 2.123(3) . ?
Mg1 N6 2.384(3) . ?
N1 C1 1.359(4) . ?
N1 C4 1.381(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(5) . ?
N2 C5 1.336(4) . ?
N2 C9 1.347(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
N3 C10 1.288(4) . ?
N3 C11 1.451(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
N4 C23 1.344(4) . ?
N4 C26 1.398(4) . ?
C4 C5 1.453(4) . ?
N5 C27 1.348(4) . ?
N5 C31 1.334(4) . ?
C5 C6 1.402(4) . ?
N6 C32 1.281(4) . ?
N6 C33 1.446(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 C10 1.458(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(4) . ?
C11 C16 1.403(4) . ?
C12 C13 1.393(4) . ?
C12 C20 1.512(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 C17 1.524(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.528(5) . ?
C17 C19 1.533(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.533(5) . ?
C20 C22 1.518(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(4) . ?
C26 C27 1.433(4) . ?
C27 C28 1.414(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(4) . ?
C31 C32 1.460(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(5) . ?
C33 C38 1.407(5) . ?
C34 C35 1.395(5) . ?
C34 C42 1.515(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(5) . ?
C38 C39 1.522(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.538(4) . ?
C39 C41 1.526(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.492(6) . ?
C42 C44 1.510(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.379(5) . ?
C45 C50 1.378(6) . ?
C45 C51 1.495(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.361(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.372(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(6) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.5073 . ?
C53 C58 1.4021 . ?
C53 C54 1.4020 . ?
C58 H58 0.9500 . ?
C58 C57 1.3962 . ?
C57 H57 0.9500 . ?
C57 C56 1.3964 . ?
C56 H56 0.9500 . ?
C56 C55 1.3965 . ?
C55 H55 0.9500 . ?
C55 C54 1.3966 . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N3 145.35(10) . . ?
N1 Mg1 N6 93.87(10) . . ?
N2 Mg1 N1 76.88(10) . . ?
N2 Mg1 N3 71.78(9) . . ?
N2 Mg1 N4 90.78(11) . . ?
N2 Mg1 N5 162.12(11) . . ?
N2 Mg1 N6 122.97(10) . . ?
N4 Mg1 N1 100.01(10) . . ?
N4 Mg1 N3 94.87(9) . . ?
N4 Mg1 N6 145.75(11) . . ?
N5 Mg1 N1 93.47(10) . . ?
N5 Mg1 N3 120.57(10) . . ?
N5 Mg1 N4 75.93(11) . . ?
N5 Mg1 N6 72.08(10) . . ?
N6 Mg1 N3 91.01(9) . . ?
C1 N1 Mg1 142.6(2) . . ?
C1 N1 C4 104.6(3) . . ?
C4 N1 Mg1 112.00(19) . . ?
N1 C1 H1 124.0 . . ?
N1 C1 C2 112.0(3) . . ?
C2 C1 H1 124.0 . . ?
C5 N2 Mg1 115.94(19) . . ?
C5 N2 C9 120.3(3) . . ?
C9 N2 Mg1 120.2(2) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C10 N3 Mg1 108.56(19) . . ?
C10 N3 C11 114.4(2) . . ?
C11 N3 Mg1 136.53(19) . . ?
C2 C3 H3 127.2 . . ?
C4 C3 C2 105.7(3) . . ?
C4 C3 H3 127.2 . . ?
C23 N4 Mg1 139.8(2) . . ?
C23 N4 C26 105.3(3) . . ?
C26 N4 Mg1 114.2(2) . . ?
N1 C4 C3 111.0(3) . . ?
N1 C4 C5 117.5(3) . . ?
C3 C4 C5 131.6(3) . . ?
C27 N5 Mg1 117.6(2) . . ?
C31 N5 Mg1 120.5(2) . . ?
C31 N5 C27 120.7(3) . . ?
N2 C5 C4 114.3(3) . . ?
N2 C5 C6 120.3(3) . . ?
C6 C5 C4 125.4(3) . . ?
C32 N6 Mg1 109.4(2) . . ?
C32 N6 C33 114.0(3) . . ?
C33 N6 Mg1 136.51(19) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.5(3) . . ?
C9 C8 H8 121.2 . . ?
N2 C9 C8 122.4(3) . . ?
N2 C9 C10 114.3(3) . . ?
C8 C9 C10 123.3(3) . . ?
N3 C10 C9 120.8(3) . . ?
N3 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 N3 120.1(3) . . ?
C16 C11 N3 118.1(3) . . ?
C16 C11 C12 121.8(3) . . ?
C11 C12 C20 123.9(3) . . ?
C13 C12 C11 116.5(3) . . ?
C13 C12 C20 119.6(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C17 121.3(3) . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C17 120.5(3) . . ?
C16 C17 H17 107.4 . . ?
C16 C17 C18 111.2(3) . . ?
C16 C17 C19 112.1(3) . . ?
C18 C17 H17 107.4 . . ?
C18 C17 C19 111.1(3) . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.7 . . ?
C12 C20 C21 110.7(3) . . ?
C12 C20 C22 112.4(3) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C22 C20 C21 110.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23 124.1 . . ?
N4 C23 C24 111.9(3) . . ?
C24 C23 H23 124.1 . . ?
C23 C24 H24 126.7 . . ?
C23 C24 C25 106.5(3) . . ?
C25 C24 H24 126.7 . . ?
C24 C25 H25 126.8 . . ?
C24 C25 C26 106.4(3) . . ?
C26 C25 H25 126.8 . . ?
N4 C26 C27 116.6(3) . . ?
C25 C26 N4 109.9(3) . . ?
C25 C26 C27 133.3(3) . . ?
N5 C27 C26 114.6(3) . . ?
N5 C27 C28 119.5(3) . . ?
C28 C27 C26 125.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 121.3 . . ?
C31 C30 C29 117.3(3) . . ?
C31 C30 H30 121.3 . . ?
N5 C31 C30 122.7(3) . . ?
N5 C31 C32 113.5(3) . . ?
C30 C31 C32 123.8(3) . . ?
N6 C32 C31 121.2(3) . . ?
N6 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 N6 118.8(3) . . ?
C38 C33 N6 118.7(3) . . ?
C38 C33 C34 122.5(3) . . ?
C33 C34 C42 123.0(3) . . ?
C35 C34 C33 116.8(3) . . ?
C35 C34 C42 120.3(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.5(3) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C39 123.9(3) . . ?
C37 C38 C33 117.0(3) . . ?
C37 C38 C39 119.1(3) . . ?
C38 C39 H39 107.6 . . ?
C38 C39 C40 111.2(3) . . ?
C38 C39 C41 113.4(3) . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C41 C39 C40 109.1(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 107.3 . . ?
C43 C42 C34 113.1(3) . . ?
C43 C42 H42 107.3 . . ?
C43 C42 C44 109.9(3) . . ?
C44 C42 C34 111.6(3) . . ?
C44 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C51 120.8(4) . . ?
C50 C45 C46 117.9(4) . . ?
C50 C45 C51 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.1(4) . . ?
C49 C50 H50 119.4 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C58 C53 C52 121.0 . . ?
C54 C53 C52 120.9 . . ?
C54 C53 C58 118.1 . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.1 . . ?
C57 C58 H58 119.4 . . ?
C58 C57 H57 119.9 . . ?
C58 C57 C56 120.1 . . ?
C56 C57 H57 119.9 . . ?
C57 C56 H56 120.3 . . ?
C57 C56 C55 119.4 . . ?
C55 C56 H56 120.3 . . ?
C56 C55 H55 119.9 . . ?
C56 C55 C54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1 . . ?
C55 C54 H54 119.5 . . ?

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
Mg1 N1 C1 C2 168.0(3) . . . . ?
Mg1 N1 C4 C3 -171.5(2) . . . . ?
Mg1 N1 C4 C5 7.4(3) . . . . ?
Mg1 N2 C5 C4 -18.2(3) . . . . ?
Mg1 N2 C5 C6 160.4(2) . . . . ?
Mg1 N2 C9 C8 -159.6(2) . . . . ?
Mg1 N2 C9 C10 20.8(3) . . . . ?
Mg1 N3 C10 C9 -10.0(4) . . . . ?
Mg1 N3 C11 C12 127.7(3) . . . . ?
Mg1 N3 C11 C16 -51.4(4) . . . . ?
Mg1 N4 C23 C24 167.7(2) . . . . ?
Mg1 N4 C26 C25 -171.4(2) . . . . ?
Mg1 N4 C26 C27 5.3(3) . . . . ?
Mg1 N5 C27 C26 -9.7(3) . . . . ?
Mg1 N5 C27 C28 169.2(2) . . . . ?
Mg1 N5 C31 C30 -167.8(2) . . . . ?
Mg1 N5 C31 C32 14.4(3) . . . . ?
Mg1 N6 C32 C31 -13.0(3) . . . . ?
Mg1 N6 C33 C34 -51.0(4) . . . . ?
Mg1 N6 C33 C38 128.2(3) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C4 C5 N2 6.8(4) . . . . ?
N1 C4 C5 C6 -171.7(3) . . . . ?
C1 N1 C4 C3 1.0(4) . . . . ?
C1 N1 C4 C5 179.9(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
N2 C5 C6 C7 -1.1(5) . . . . ?
N2 C9 C10 N3 -4.8(4) . . . . ?
C2 C3 C4 N1 -1.1(4) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
N3 C11 C12 C13 173.9(3) . . . . ?
N3 C11 C12 C20 -9.1(5) . . . . ?
N3 C11 C16 C15 -174.5(3) . . . . ?
N3 C11 C16 C17 1.9(4) . . . . ?
C3 C4 C5 N2 -174.6(3) . . . . ?
C3 C4 C5 C6 6.9(5) . . . . ?
N4 C23 C24 C25 0.7(4) . . . . ?
N4 C26 C27 N5 2.7(4) . . . . ?
N4 C26 C27 C28 -176.1(3) . . . . ?
C4 N1 C1 C2 -0.6(4) . . . . ?
C4 C5 C6 C7 177.3(3) . . . . ?
N5 C27 C28 C29 -1.1(4) . . . . ?
N5 C31 C32 N6 1.0(4) . . . . ?
C5 N2 C9 C8 -1.8(5) . . . . ?
C5 N2 C9 C10 178.6(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
N6 C33 C34 C35 -173.0(3) . . . . ?
N6 C33 C34 C42 6.8(5) . . . . ?
N6 C33 C38 C37 172.2(3) . . . . ?
N6 C33 C38 C39 -9.7(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 N2 1.2(5) . . . . ?
C7 C8 C9 C10 -179.2(3) . . . . ?
C8 C9 C10 N3 175.5(3) . . . . ?
C9 N2 C5 C4 -176.9(3) . . . . ?
C9 N2 C5 C6 1.7(4) . . . . ?
C10 N3 C11 C12 -61.4(4) . . . . ?
C10 N3 C11 C16 119.6(3) . . . . ?
C11 N3 C10 C9 176.6(3) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
C11 C12 C20 C21 -117.1(3) . . . . ?
C11 C12 C20 C22 118.7(3) . . . . ?
C11 C16 C17 C18 -95.8(4) . . . . ?
C11 C16 C17 C19 139.1(3) . . . . ?
C12 C11 C16 C15 6.5(5) . . . . ?
C12 C11 C16 C17 -177.2(3) . . . . ?
C12 C13 C14 C15 2.4(6) . . . . ?
C13 C12 C20 C21 59.8(4) . . . . ?
C13 C12 C20 C22 -64.4(4) . . . . ?
C13 C14 C15 C16 -3.1(6) . . . . ?
C14 C15 C16 C11 -1.3(5) . . . . ?
C14 C15 C16 C17 -177.6(3) . . . . ?
C15 C16 C17 C18 80.4(4) . . . . ?
C15 C16 C17 C19 -44.7(4) . . . . ?
C16 C11 C12 C13 -7.1(5) . . . . ?
C16 C11 C12 C20 169.9(3) . . . . ?
C20 C12 C13 C14 -174.6(3) . . . . ?
C23 N4 C26 C25 0.4(3) . . . . ?
C23 N4 C26 C27 177.2(3) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 N4 0.0(4) . . . . ?
C24 C25 C26 C27 -176.0(3) . . . . ?
C25 C26 C27 N5 178.5(3) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 N4 C23 C24 -0.7(3) . . . . ?
C26 C27 C28 C29 177.7(3) . . . . ?
C27 N5 C31 C30 -0.9(4) . . . . ?
C27 N5 C31 C32 -178.8(3) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C28 C29 C30 C31 1.9(5) . . . . ?
C29 C30 C31 N5 -1.0(5) . . . . ?
C29 C30 C31 C32 176.6(3) . . . . ?
C30 C31 C32 N6 -176.8(3) . . . . ?
C31 N5 C27 C26 -176.9(3) . . . . ?
C31 N5 C27 C28 2.0(4) . . . . ?
C32 N6 C33 C34 125.8(3) . . . . ?
C32 N6 C33 C38 -55.0(4) . . . . ?
C33 N6 C32 C31 169.4(3) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
C33 C34 C42 C43 -114.5(4) . . . . ?
C33 C34 C42 C44 121.0(4) . . . . ?
C33 C38 C39 C40 -121.1(3) . . . . ?
C33 C38 C39 C41 115.5(4) . . . . ?
C34 C33 C38 C37 -8.6(5) . . . . ?
C34 C33 C38 C39 169.5(3) . . . . ?
C34 C35 C36 C37 -3.2(5) . . . . ?
C35 C34 C42 C43 65.2(4) . . . . ?
C35 C34 C42 C44 -59.2(5) . . . . ?
C35 C36 C37 C38 2.4(5) . . . . ?
C36 C37 C38 C33 3.3(5) . . . . ?
C36 C37 C38 C39 -174.9(3) . . . . ?
C37 C38 C39 C40 56.9(4) . . . . ?
C37 C38 C39 C41 -66.5(4) . . . . ?
C38 C33 C34 C35 7.9(5) . . . . ?
C38 C33 C34 C42 -172.4(3) . . . . ?
C42 C34 C35 C36 178.4(3) . . . . ?
C45 C46 C47 C48 -0.7(6) . . . . ?
C46 C45 C50 C49 1.4(6) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C47 C48 C49 C50 0.0(7) . . . . ?
C48 C49 C50 C45 -1.2(7) . . . . ?
C50 C45 C46 C47 -0.5(6) . . . . ?
C51 C45 C46 C47 179.5(4) . . . . ?
C51 C45 C50 C49 -178.5(4) . . . . ?
C52 C53 C58 C57 -178.5 . . . . ?
C52 C53 C54 C55 178.5 . . . . ?
C53 C58 C57 C56 -0.1 . . . . ?
C58 C53 C54 C55 -0.3 . . . . ?
C58 C57 C56 C55 -0.1 . . . . ?
C57 C56 C55 C54 0.1 . . . . ?
C56 C55 C54 C53 0.1 . . . . ?
C54 C53 C58 C57 0.2 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_zn11
_database_code_depnum_ccdc_archive 'CCDC 1554857'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H104 N12 Zn2'
_chemical_formula_weight         1544.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.124(3)
_cell_length_b                   19.606(3)
_cell_length_c                   21.718(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.445(4)
_cell_angle_gamma                90
_cell_volume                     8543(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8974
_cell_measurement_theta_min      1.4521
_cell_measurement_theta_max      28.6902


_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             3272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'AFC7S Rigaku'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33685
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             9114
_reflns_number_gt                3939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SIR2011 (Burla, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1559P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9114
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.3286
_refine_ls_wR_factor_gt          0.2412
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.01747(3) 0.32987(4) 0.03094(4) 0.0612(3) Uani 1 1 d . . . . .
N1 N 0.1069(2) 0.3170(3) 0.0667(3) 0.0593(14) Uani 1 1 d . . . . .
N2 N 0.0622(2) 0.3327(2) -0.0525(3) 0.0560(13) Uani 1 1 d . . . . .
N3 N -0.0676(3) 0.3429(3) -0.1720(3) 0.0727(17) Uani 1 1 d . . . . .
N4 N -0.0540(3) 0.3921(3) 0.0457(3) 0.0673(15) Uani 1 1 d . . . . .
N5 N -0.0559(2) 0.2551(3) 0.0343(2) 0.0557(13) Uani 1 1 d . . . . .
N6 N 0.0225(2) 0.0950(3) 0.0135(3) 0.0668(15) Uani 1 1 d . . . . .
C1 C 0.1420(4) 0.3125(4) 0.1232(4) 0.076(2) Uani 1 1 d . . . . .
H1 H 0.1232 0.3103 0.1609 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2092(4) 0.3119(4) 0.1155(4) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.2434 0.3088 0.1467 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2166(4) 0.3166(4) 0.0530(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.2566 0.3172 0.0341 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1534(3) 0.3203(3) 0.0240(3) 0.0603(17) Uani 1 1 d . . . . .
C5 C 0.1296(3) 0.3284(3) -0.0399(3) 0.0585(16) Uani 1 1 d . . . . .
C6 C 0.1714(3) 0.3305(4) -0.0894(4) 0.0674(18) Uani 1 1 d . . . . .
H6 H 0.2173 0.3266 -0.0815 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1449(4) 0.3382(4) -0.1481(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.1729 0.3411 -0.1801 0.093 Uiso 1 1 calc R U . . .
C8 C 0.0758(4) 0.3417(4) -0.1611(4) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.0570 0.3455 -0.2014 0.087 Uiso 1 1 calc R U . . .
C9 C 0.0364(3) 0.3394(3) -0.1113(3) 0.0637(17) Uani 1 1 d . . . . .
C10 C -0.0378(3) 0.3425(3) -0.1201(4) 0.0629(17) Uani 1 1 d . . . . .
H10 H -0.0623 0.3442 -0.0855 0.076 Uiso 1 1 calc R U . . .
C11 C -0.1381(3) 0.3454(4) -0.1782(3) 0.0667(19) Uani 1 1 d . . . . .
C12 C -0.1742(4) 0.2837(5) -0.1829(4) 0.079(2) Uani 1 1 d . . . . .
C13 C -0.2431(4) 0.2876(6) -0.1919(4) 0.095(3) Uani 1 1 d . . . . .
H13 H -0.2680 0.2477 -0.1958 0.114 Uiso 1 1 calc R U . . .
C14 C -0.2749(4) 0.3488(6) -0.1950(4) 0.095(3) Uani 1 1 d . . . . .
H14 H -0.3212 0.3500 -0.1988 0.114 Uiso 1 1 calc R U . . .
C15 C -0.2401(4) 0.4080(5) -0.1926(4) 0.092(3) Uani 1 1 d . . . . .
H15 H -0.2631 0.4491 -0.1963 0.110 Uiso 1 1 calc R U . . .
C16 C -0.1707(4) 0.4091(4) -0.1849(4) 0.079(2) Uani 1 1 d . . . . .
C17 C -0.1329(4) 0.4743(5) -0.1817(5) 0.095(3) Uani 1 1 d . . . . .
H17 H -0.0876 0.4638 -0.1923 0.114 Uiso 1 1 calc R U . . .
C18 C -0.1609(6) 0.5268(7) -0.2284(6) 0.151(5) Uani 1 1 d . . . . .
H18A H -0.1604 0.5083 -0.2693 0.227 Uiso 1 1 calc R U . . .
H18B H -0.1340 0.5673 -0.2252 0.227 Uiso 1 1 calc R U . . .
H18C H -0.2058 0.5378 -0.2202 0.227 Uiso 1 1 calc R U . . .
C19 C -0.1268(5) 0.5040(6) -0.1173(5) 0.130(4) Uani 1 1 d . . . . .
H19A H -0.1696 0.5199 -0.1069 0.195 Uiso 1 1 calc R U . . .
H19B H -0.0960 0.5415 -0.1158 0.195 Uiso 1 1 calc R U . . .
H19C H -0.1109 0.4696 -0.0884 0.195 Uiso 1 1 calc R U . . .
C20 C -0.1383(5) 0.2149(5) -0.1808(5) 0.098(3) Uani 1 1 d . . . . .
H20 H -0.0922 0.2236 -0.1903 0.118 Uiso 1 1 calc R U . . .
C21 C -0.1355(7) 0.1847(6) -0.1197(5) 0.142(5) Uani 1 1 d . . . . .
H21A H -0.1234 0.2190 -0.0893 0.213 Uiso 1 1 calc R U . . .
H21B H -0.1028 0.1489 -0.1170 0.213 Uiso 1 1 calc R U . . .
H21C H -0.1783 0.1662 -0.1124 0.213 Uiso 1 1 calc R U . . .
C22 C -0.1668(10) 0.1626(8) -0.2272(6) 0.205(8) Uani 1 1 d . . . . .
H22A H -0.2074 0.1444 -0.2135 0.307 Uiso 1 1 calc R U . . .
H22B H -0.1353 0.1264 -0.2307 0.307 Uiso 1 1 calc R U . . .
H22C H -0.1759 0.1840 -0.2667 0.307 Uiso 1 1 calc R U . . .
C23 C -0.0648(4) 0.4582(4) 0.0587(4) 0.086(2) Uani 1 1 d . . . . .
H23 H -0.0326 0.4923 0.0595 0.103 Uiso 1 1 calc R U . . .
C24 C -0.1301(4) 0.4681(5) 0.0707(5) 0.095(3) Uani 1 1 d . . . . .
H24 H -0.1497 0.5095 0.0795 0.114 Uiso 1 1 calc R U . . .
C25 C -0.1608(4) 0.4067(5) 0.0674(4) 0.093(3) Uani 1 1 d . . . . .
H25 H -0.2050 0.3983 0.0746 0.111 Uiso 1 1 calc R U . . .
C26 C -0.1133(3) 0.3568(4) 0.0509(4) 0.072(2) Uani 1 1 d . . . . .
C27 C -0.1153(3) 0.2844(4) 0.0443(3) 0.0620(17) Uani 1 1 d . . . . .
C28 C -0.1716(3) 0.2442(4) 0.0497(3) 0.0673(18) Uani 1 1 d . . . . .
H28 H -0.2122 0.2647 0.0560 0.081 Uiso 1 1 calc R U . . .
C29 C -0.1676(3) 0.1771(4) 0.0459(4) 0.074(2) Uani 1 1 d . . . . .
H29 H -0.2055 0.1509 0.0499 0.089 Uiso 1 1 calc R U . . .
C30 C -0.1072(3) 0.1447(4) 0.0357(4) 0.0709(19) Uani 1 1 d . . . . .
H30 H -0.1039 0.0975 0.0326 0.085 Uiso 1 1 calc R U . . .
C31 C -0.0526(3) 0.1869(3) 0.0304(3) 0.0561(16) Uani 1 1 d . . . . .
C32 C 0.0141(3) 0.1582(3) 0.0197(3) 0.0562(16) Uani 1 1 d . . . . .
H32 H 0.0501 0.1875 0.0176 0.067 Uiso 1 1 calc R U . . .
C33 C 0.0875(3) 0.0700(3) 0.0038(3) 0.0620(17) Uani 1 1 d . . . . .
C34 C 0.1035(3) 0.0566(4) -0.0560(4) 0.0699(19) Uani 1 1 d . . . . .
C35 C 0.1675(4) 0.0300(4) -0.0625(4) 0.083(2) Uani 1 1 d . . . . .
H35 H 0.1805 0.0211 -0.1019 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2115(4) 0.0167(4) -0.0124(5) 0.087(2) Uani 1 1 d . . . . .
H36 H 0.2536 -0.0005 -0.0182 0.104 Uiso 1 1 calc R U . . .
C37 C 0.1936(4) 0.0287(4) 0.0457(4) 0.087(2) Uani 1 1 d . . . . .
H37 H 0.2235 0.0187 0.0793 0.105 Uiso 1 1 calc R U . . .
C38 C 0.1313(3) 0.0557(3) 0.0558(4) 0.0672(18) Uani 1 1 d . . . . .
C39 C 0.1132(3) 0.0706(4) 0.1209(4) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.0647 0.0761 0.1189 0.092 Uiso 1 1 calc R U . . .
C40 C 0.1309(5) 0.0126(6) 0.1667(5) 0.125(4) Uani 1 1 d . . . . .
H40A H 0.1075 -0.0280 0.1532 0.187 Uiso 1 1 calc R U . . .
H40B H 0.1182 0.0252 0.2069 0.187 Uiso 1 1 calc R U . . .
H40C H 0.1780 0.0044 0.1688 0.187 Uiso 1 1 calc R U . . .
C41 C 0.1432(5) 0.1375(6) 0.1438(5) 0.115(3) Uani 1 1 d . . . . .
H41A H 0.1908 0.1333 0.1491 0.173 Uiso 1 1 calc R U . . .
H41B H 0.1263 0.1490 0.1827 0.173 Uiso 1 1 calc R U . . .
H41C H 0.1314 0.1727 0.1143 0.173 Uiso 1 1 calc R U . . .
C42 C 0.0562(4) 0.0727(5) -0.1093(4) 0.091(2) Uani 1 1 d . . . . .
H42 H 0.0114 0.0684 -0.0950 0.109 Uiso 1 1 calc R U . . .
C43 C 0.0601(5) 0.0227(7) -0.1614(5) 0.131(4) Uani 1 1 d . . . . .
H43A H 0.1025 0.0269 -0.1784 0.196 Uiso 1 1 calc R U . . .
H43B H 0.0251 0.0321 -0.1929 0.196 Uiso 1 1 calc R U . . .
H43C H 0.0550 -0.0228 -0.1461 0.196 Uiso 1 1 calc R U . . .
C44 C 0.0620(6) 0.1445(6) -0.1323(5) 0.136(4) Uani 1 1 d . . . . .
H44A H 0.0662 0.1753 -0.0978 0.204 Uiso 1 1 calc R U . . .
H44B H 0.0229 0.1559 -0.1585 0.204 Uiso 1 1 calc R U . . .
H44C H 0.1007 0.1483 -0.1554 0.204 Uiso 1 1 calc R U . . .
C45 C 0.0000 0.2183(14) 0.2500 0.171(8) Uiso 1 2 d S . P . .
C46 C -0.0381(5) 0.2576(6) 0.2068(6) 0.125(3) Uiso 1 1 d . . . . .
H46 H -0.0651 0.2366 0.1757 0.151 Uiso 1 1 calc R U . . .
C47 C -0.0356(7) 0.3231(7) 0.2104(7) 0.149(5) Uiso 1 1 d . . . . .
H47 H -0.0633 0.3451 0.1804 0.178 Uiso 1 1 calc R U . . .
C48 C 0.0000 0.3672(14) 0.2500 0.176(8) Uiso 1 2 d S . P . .
H48 H 0.0000 0.4147 0.2500 0.211 Uiso 1 2 calc R U P . .
C49 C 0.0000 0.1527(16) 0.2500 0.228(12) Uiso 1 2 d S . P . .
H49A H -0.0296 0.1364 0.2164 0.342 Uiso 0.5 1 calc R U P . .
H49B H 0.0443 0.1364 0.2452 0.342 Uiso 0.5 1 calc R U P . .
H49C H -0.0147 0.1364 0.2884 0.342 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.920(5) . ?
Zn1 N4 1.930(5) . ?
Zn1 N2 2.086(5) . ?
Zn1 N5 2.085(5) . ?
N1 C4 1.368(8) . ?
N1 C1 1.370(9) . ?
N2 C9 1.347(9) . ?
N2 C5 1.364(8) . ?
N3 C10 1.235(9) . ?
N3 C11 1.417(9) . ?
N4 C23 1.350(9) . ?
N4 C26 1.392(9) . ?
N5 C31 1.342(8) . ?
N5 C27 1.359(7) . ?
N6 C32 1.258(8) . ?
N6 C33 1.428(7) . ?
C1 C2 1.376(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.443(10) . ?
C5 C6 1.416(9) . ?
C6 C7 1.351(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.491(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(11) . ?
C11 C16 1.412(11) . ?
C12 C13 1.387(11) . ?
C12 C20 1.529(12) . ?
C13 C14 1.358(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.488(12) . ?
C17 C19 1.510(14) . ?
C17 C18 1.522(15) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.450(14) . ?
C20 C22 1.519(17) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.373(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.432(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.426(11) . ?
C27 C28 1.393(9) . ?
C28 C29 1.322(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.490(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(10) . ?
C33 C38 1.407(10) . ?
C34 C35 1.407(9) . ?
C34 C42 1.478(11) . ?
C35 C36 1.372(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.516(10) . ?
C39 C41 1.512(13) . ?
C39 C40 1.534(12) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.501(14) . ?
C42 C43 1.504(13) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C49 1.29(3) . ?
C45 C46 1.396(17) 2 ?
C45 C46 1.396(17) . ?
C46 C47 1.288(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(19) . ?
C47 H47 0.9300 . ?
C48 C47 1.381(19) 2 ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N4 134.6(2) . . ?
N1 Zn1 N2 84.3(2) . . ?
N4 Zn1 N2 120.3(2) . . ?
N1 Zn1 N5 122.5(2) . . ?
N4 Zn1 N5 84.2(2) . . ?
N2 Zn1 N5 113.83(19) . . ?
C4 N1 C1 106.1(5) . . ?
C4 N1 Zn1 112.9(5) . . ?
C1 N1 Zn1 140.5(5) . . ?
C9 N2 C5 120.0(5) . . ?
C9 N2 Zn1 131.7(4) . . ?
C5 N2 Zn1 108.3(4) . . ?
C10 N3 C11 120.0(6) . . ?
C23 N4 C26 107.9(5) . . ?
C23 N4 Zn1 140.9(5) . . ?
C26 N4 Zn1 110.8(4) . . ?
C31 N5 C27 118.6(5) . . ?
C31 N5 Zn1 131.3(4) . . ?
C27 N5 Zn1 110.0(4) . . ?
C32 N6 C33 119.1(5) . . ?
N1 C1 C2 109.6(7) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
C3 C2 C1 107.5(7) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C4 C3 C2 106.6(7) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N1 C4 C3 110.2(7) . . ?
N1 C4 C5 117.6(5) . . ?
C3 C4 C5 132.2(6) . . ?
N2 C5 C6 119.0(6) . . ?
N2 C5 C4 116.8(5) . . ?
C6 C5 C4 124.2(6) . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 117.3(7) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
N2 C9 C8 122.6(6) . . ?
N2 C9 C10 115.8(6) . . ?
C8 C9 C10 121.6(7) . . ?
N3 C10 C9 121.9(6) . . ?
N3 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C16 121.3(7) . . ?
C12 C11 N3 119.0(7) . . ?
C16 C11 N3 119.5(7) . . ?
C13 C12 C11 117.7(8) . . ?
C13 C12 C20 121.3(9) . . ?
C11 C12 C20 120.9(7) . . ?
C14 C13 C12 121.2(9) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.0(9) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 116.8(8) . . ?
C15 C16 C17 121.4(8) . . ?
C11 C16 C17 121.7(7) . . ?
C16 C17 C19 112.3(8) . . ?
C16 C17 C18 112.9(9) . . ?
C19 C17 C18 110.9(9) . . ?
C16 C17 H17 106.8 . . ?
C19 C17 H17 106.8 . . ?
C18 C17 H17 106.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C12 111.8(8) . . ?
C21 C20 C22 108.5(10) . . ?
C12 C20 C22 114.9(10) . . ?
C21 C20 H20 107.1 . . ?
C12 C20 H20 107.1 . . ?
C22 C20 H20 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 110.3(7) . . ?
N4 C23 H23 124.8 . . ?
C24 C23 H23 124.8 . . ?
C25 C24 C23 107.8(7) . . ?
C25 C24 H24 126.1 . . ?
C23 C24 H24 126.1 . . ?
C24 C25 C26 108.1(7) . . ?
C24 C25 H25 126.0 . . ?
C26 C25 H25 126.0 . . ?
N4 C26 C25 106.0(7) . . ?
N4 C26 C27 120.1(5) . . ?
C25 C26 C27 133.7(7) . . ?
N5 C27 C28 120.4(6) . . ?
N5 C27 C26 114.8(6) . . ?
C28 C27 C26 124.8(5) . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.2(7) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 116.3(7) . . ?
C31 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
N5 C31 C30 123.2(5) . . ?
N5 C31 C32 115.8(5) . . ?
C30 C31 C32 121.0(6) . . ?
N6 C32 C31 121.3(6) . . ?
N6 C32 H32 119.4 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C38 122.4(6) . . ?
C34 C33 N6 119.1(6) . . ?
C38 C33 N6 118.3(6) . . ?
C33 C34 C35 116.5(7) . . ?
C33 C34 C42 120.7(6) . . ?
C35 C34 C42 122.7(7) . . ?
C36 C35 C34 121.9(7) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 121.2(8) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 117.7(7) . . ?
C37 C38 C39 120.3(7) . . ?
C33 C38 C39 122.0(6) . . ?
C41 C39 C38 110.8(7) . . ?
C41 C39 C40 111.3(8) . . ?
C38 C39 C40 113.6(7) . . ?
C41 C39 H39 106.9 . . ?
C38 C39 H39 106.9 . . ?
C40 C39 H39 106.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 C44 113.6(8) . . ?
C34 C42 C43 112.4(8) . . ?
C44 C42 C43 110.6(9) . . ?
C34 C42 H42 106.6 . . ?
C44 C42 H42 106.6 . . ?
C43 C42 H42 106.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C45 C46 123.5(11) . 2 ?
C49 C45 C46 123.5(11) . . ?
C46 C45 C46 113(2) 2 . ?
C47 C46 C45 119.5(17) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 132.8(18) . . ?
C48 C47 H47 113.6 . . ?
C46 C47 H47 113.6 . . ?
C47 C48 C47 102(2) . 2 ?
C47 C48 H48 128.8 . . ?
C47 C48 H48 128.8 2 . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C4 N1 C1 C2 -1.0(8) . . . . ?
Zn1 N1 C1 C2 -171.8(6) . . . . ?
N1 C1 C2 C3 0.5(9) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 N1 C4 C3 1.2(7) . . . . ?
Zn1 N1 C4 C3 174.8(5) . . . . ?
C1 N1 C4 C5 -177.4(6) . . . . ?
Zn1 N1 C4 C5 -3.7(7) . . . . ?
C2 C3 C4 N1 -0.9(8) . . . . ?
C2 C3 C4 C5 177.4(7) . . . . ?
C9 N2 C5 C6 -0.5(9) . . . . ?
Zn1 N2 C5 C6 -178.9(5) . . . . ?
C9 N2 C5 C4 -179.2(6) . . . . ?
Zn1 N2 C5 C4 2.4(6) . . . . ?
N1 C4 C5 N2 0.6(8) . . . . ?
C3 C4 C5 N2 -177.5(7) . . . . ?
N1 C4 C5 C6 -178.0(6) . . . . ?
C3 C4 C5 C6 3.9(12) . . . . ?
N2 C5 C6 C7 1.4(10) . . . . ?
C4 C5 C6 C7 180.0(7) . . . . ?
C5 C6 C7 C8 -2.2(11) . . . . ?
C6 C7 C8 C9 2.1(11) . . . . ?
C5 N2 C9 C8 0.5(10) . . . . ?
Zn1 N2 C9 C8 178.4(5) . . . . ?
C5 N2 C9 C10 179.0(5) . . . . ?
Zn1 N2 C9 C10 -3.1(9) . . . . ?
C7 C8 C9 N2 -1.2(10) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . . ?
C11 N3 C10 C9 179.5(6) . . . . ?
N2 C9 C10 N3 -173.9(6) . . . . ?
C8 C9 C10 N3 4.6(10) . . . . ?
C10 N3 C11 C12 -92.2(9) . . . . ?
C10 N3 C11 C16 93.1(9) . . . . ?
C16 C11 C12 C13 -2.5(11) . . . . ?
N3 C11 C12 C13 -177.0(7) . . . . ?
C16 C11 C12 C20 175.1(7) . . . . ?
N3 C11 C12 C20 0.5(11) . . . . ?
C11 C12 C13 C14 -1.1(12) . . . . ?
C20 C12 C13 C14 -178.6(8) . . . . ?
C12 C13 C14 C15 3.5(14) . . . . ?
C13 C14 C15 C16 -2.2(14) . . . . ?
C14 C15 C16 C11 -1.4(12) . . . . ?
C14 C15 C16 C17 -179.4(9) . . . . ?
C12 C11 C16 C15 3.6(11) . . . . ?
N3 C11 C16 C15 178.2(7) . . . . ?
C12 C11 C16 C17 -178.4(8) . . . . ?
N3 C11 C16 C17 -3.8(11) . . . . ?
C15 C16 C17 C19 84.8(11) . . . . ?
C11 C16 C17 C19 -93.1(9) . . . . ?
C15 C16 C17 C18 -41.5(12) . . . . ?
C11 C16 C17 C18 140.6(9) . . . . ?
C13 C12 C20 C21 -84.7(12) . . . . ?
C11 C12 C20 C21 97.9(10) . . . . ?
C13 C12 C20 C22 39.6(13) . . . . ?
C11 C12 C20 C22 -137.8(10) . . . . ?
C26 N4 C23 C24 -1.8(10) . . . . ?
Zn1 N4 C23 C24 -172.9(7) . . . . ?
N4 C23 C24 C25 2.2(11) . . . . ?
C23 C24 C25 C26 -1.8(11) . . . . ?
C23 N4 C26 C25 0.6(9) . . . . ?
Zn1 N4 C26 C25 174.7(5) . . . . ?
C23 N4 C26 C27 -175.0(7) . . . . ?
Zn1 N4 C26 C27 -1.0(8) . . . . ?
C24 C25 C26 N4 0.7(10) . . . . ?
C24 C25 C26 C27 175.5(9) . . . . ?
C31 N5 C27 C28 -0.7(9) . . . . ?
Zn1 N5 C27 C28 -178.6(5) . . . . ?
C31 N5 C27 C26 177.0(6) . . . . ?
Zn1 N5 C27 C26 -0.9(7) . . . . ?
N4 C26 C27 N5 1.3(10) . . . . ?
C25 C26 C27 N5 -173.0(8) . . . . ?
N4 C26 C27 C28 178.9(7) . . . . ?
C25 C26 C27 C28 4.7(13) . . . . ?
N5 C27 C28 C29 0.8(11) . . . . ?
C26 C27 C28 C29 -176.7(8) . . . . ?
C27 C28 C29 C30 -0.7(12) . . . . ?
C28 C29 C30 C31 0.4(11) . . . . ?
C27 N5 C31 C30 0.5(9) . . . . ?
Zn1 N5 C31 C30 177.8(5) . . . . ?
C27 N5 C31 C32 -179.7(5) . . . . ?
Zn1 N5 C31 C32 -2.3(9) . . . . ?
C29 C30 C31 N5 -0.3(10) . . . . ?
C29 C30 C31 C32 179.8(6) . . . . ?
C33 N6 C32 C31 -179.6(6) . . . . ?
N5 C31 C32 N6 -178.0(6) . . . . ?
C30 C31 C32 N6 1.9(10) . . . . ?
C32 N6 C33 C34 -97.1(8) . . . . ?
C32 N6 C33 C38 87.2(8) . . . . ?
C38 C33 C34 C35 -2.5(10) . . . . ?
N6 C33 C34 C35 -178.0(6) . . . . ?
C38 C33 C34 C42 -179.7(7) . . . . ?
N6 C33 C34 C42 4.8(10) . . . . ?
C33 C34 C35 C36 1.3(11) . . . . ?
C42 C34 C35 C36 178.5(8) . . . . ?
C34 C35 C36 C37 0.5(13) . . . . ?
C35 C36 C37 C38 -1.2(13) . . . . ?
C36 C37 C38 C33 0.0(12) . . . . ?
C36 C37 C38 C39 -178.2(8) . . . . ?
C34 C33 C38 C37 1.9(10) . . . . ?
N6 C33 C38 C37 177.4(6) . . . . ?
C34 C33 C38 C39 -179.9(7) . . . . ?
N6 C33 C38 C39 -4.4(10) . . . . ?
C37 C38 C39 C41 80.1(9) . . . . ?
C33 C38 C39 C41 -98.1(9) . . . . ?
C37 C38 C39 C40 -46.2(10) . . . . ?
C33 C38 C39 C40 135.7(8) . . . . ?
C33 C34 C42 C44 87.0(10) . . . . ?
C35 C34 C42 C44 -90.1(9) . . . . ?
C33 C34 C42 C43 -146.5(8) . . . . ?
C35 C34 C42 C43 36.4(12) . . . . ?
C49 C45 C46 C47 179.4(9) . . . . ?
C46 C45 C46 C47 -0.6(9) 2 . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C47 -0.8(12) . . . 2 ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.122


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
