# 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 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_n120929b
_database_code_depnum_ccdc_archive 'CCDC 1813374'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H38 Hg N6 O4, 2(F6 P), 0.75(C2 H3 N)'
_chemical_formula_sum            'C47.50 H40.25 F12 Hg N6.75 O4 P2'
_chemical_formula_weight         1260.14
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5575(10)
_cell_length_b                   13.6764(10)
_cell_length_c                   15.6816(12)
_cell_angle_alpha                79.7510(10)
_cell_angle_beta                 76.1130(10)
_cell_angle_gamma                68.3030(10)
_cell_volume                     2609.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1264 before and 0.0347 after correction. The Ratio of minimum to maximum transmission is 0.8481. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13495
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.344
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                7193
_reflns_number_total             9154
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         9154
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.031
_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)+(0.0808P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1372
_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
 N8-C50 = N7-C48
 2.7 with sigma of 0.01
 N8-C49 = N7-C47
 1.2 with sigma of 0.005
 C49-C50 = C47-C48
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C47(0.5) N7(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C49(0.25)
 C50(0.25) H50A(0.25) H50B(0.25) H50C(0.25) N8(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C32(H32A,H32B),
 C33(H33A,H33B), C31(H31A,H31B), C41(H41A,H41B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38),
  C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Hg1 Hg 0.34810(2) 0.34608(2) 0.72369(2) 0.04670(12) Uani 1 1 d . . . . .
N1 N 0.3931(6) 0.1639(5) 0.8158(5) 0.075(2) Uani 1 1 d . . . . .
N2 N 0.5275(4) 0.1611(5) 0.6372(4) 0.0481(14) Uani 1 1 d . . . . .
N3 N 0.4417(4) 0.2694(5) 0.5379(4) 0.0470(14) Uani 1 1 d . . . . .
N4 N 0.2522(5) 0.4634(5) 0.8932(3) 0.0455(14) Uani 1 1 d . . . . .
N5 N 0.1401(4) 0.5034(4) 0.8058(4) 0.0429(13) Uani 1 1 d . . . . .
O1 O 0.3423(4) 0.5878(4) 0.4759(3) 0.0573(13) Uani 1 1 d . . . . .
O2 O 0.2994(5) 0.5795(4) 0.6474(3) 0.0598(13) Uani 1 1 d . . . . .
O3 O 0.0836(7) 0.9881(6) 0.6354(5) 0.102(2) Uani 1 1 d . . . . .
O4 O 0.3840(4) 0.5863(5) 0.7800(3) 0.0632(14) Uani 1 1 d . . . . .
P1 P 0.2985(2) 0.3062(2) 0.23002(19) 0.0805(7) Uani 1 1 d . . . . .
P2 P 0.3020(2) 0.7744(2) 0.11657(14) 0.0748(7) Uani 1 1 d . . . . .
F1 F 0.3038(10) 0.3626(9) 0.3003(8) 0.219(5) Uani 1 1 d . . . . .
F2 F 0.2875(9) 0.4100(7) 0.1661(7) 0.183(4) Uani 1 1 d . . . . .
F3 F 0.1733(5) 0.3435(6) 0.2588(6) 0.145(3) Uani 1 1 d . . . . .
F4 F 0.2912(8) 0.2509(7) 0.1530(6) 0.163(3) Uani 1 1 d . . . . .
F5 F 0.4227(6) 0.2642(8) 0.2049(9) 0.191(5) Uani 1 1 d . . . . .
F6 F 0.3094(6) 0.2029(7) 0.2889(6) 0.162(4) Uani 1 1 d . . . . .
F7 F 0.3809(6) 0.7117(6) 0.1842(4) 0.137(3) Uani 1 1 d . . . . .
F8 F 0.3383(9) 0.8689(8) 0.1197(7) 0.185(4) Uani 1 1 d . . . . .
F9 F 0.2112(6) 0.8200(6) 0.1951(4) 0.136(3) Uani 1 1 d . . . . .
F10 F 0.2677(11) 0.6826(9) 0.1192(8) 0.227(6) Uani 1 1 d . . . . .
F11 F 0.3937(7) 0.7297(9) 0.0381(5) 0.181(4) Uani 1 1 d . . . . .
F12 F 0.2339(8) 0.8448(8) 0.0491(5) 0.179(4) Uani 1 1 d . . . . .
C1 C 0.4860(6) 0.0883(6) 0.7939(5) 0.0534(18) Uani 1 1 d . . . . .
C2 C 0.3200(9) 0.1407(8) 0.8816(7) 0.103(4) Uani 1 1 d . . . . .
H2 H 0.2512 0.1909 0.8938 0.124 Uiso 1 1 calc R . . . .
C3 C 0.3434(10) 0.0427(9) 0.9331(8) 0.109(4) Uani 1 1 d . . . . .
H3 H 0.2935 0.0303 0.9820 0.130 Uiso 1 1 calc R . . . .
C4 C 0.4384(10) -0.0317(9) 0.9104(8) 0.107(4) Uani 1 1 d . . . . .
H4 H 0.4563 -0.0975 0.9429 0.129 Uiso 1 1 calc R . . . .
C5 C 0.5106(9) -0.0092(7) 0.8371(7) 0.089(3) Uani 1 1 d . . . . .
H5 H 0.5758 -0.0615 0.8180 0.107 Uiso 1 1 calc R . . . .
C6 C 0.5659(6) 0.1187(7) 0.7207(5) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.5860 0.1713 0.7397 0.070 Uiso 1 1 calc R . . . .
H6B H 0.6305 0.0570 0.7102 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4531(5) 0.2557(6) 0.6231(5) 0.0468(17) Uani 1 1 d . . . . .
C8 C 0.5651(6) 0.1104(6) 0.5606(5) 0.0526(19) Uani 1 1 d . . . . .
C9 C 0.5105(5) 0.1801(6) 0.4976(5) 0.0515(18) Uani 1 1 d . . . . .
C10 C 0.5267(7) 0.1540(8) 0.4118(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.4895 0.1999 0.3696 0.084 Uiso 1 1 calc R . . . .
C11 C 0.6015(9) 0.0555(9) 0.3937(7) 0.084(3) Uani 1 1 d . . . . .
H11 H 0.6161 0.0346 0.3374 0.100 Uiso 1 1 calc R . . . .
C12 C 0.6557(8) -0.0132(8) 0.4579(7) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.7050 -0.0789 0.4427 0.101 Uiso 1 1 calc R . . . .
C13 C 0.6395(6) 0.0115(7) 0.5427(6) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.6761 -0.0350 0.5850 0.082 Uiso 1 1 calc R . . . .
C14 C 0.3738(6) 0.3649(6) 0.4932(5) 0.0536(18) Uani 1 1 d . . . . .
H14A H 0.3266 0.4127 0.5366 0.064 Uiso 1 1 calc R . . . .
H14B H 0.3287 0.3460 0.4642 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4397(5) 0.4200(6) 0.4264(5) 0.0525(18) Uani 1 1 d . . . . .
H15A H 0.4716 0.3808 0.3750 0.063 Uiso 1 1 calc R . . . .
H15B H 0.4980 0.4219 0.4511 0.063 Uiso 1 1 calc R . . . .
C16 C 0.3716(7) 0.5315(6) 0.3990(5) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.4125 0.5633 0.3501 0.072 Uiso 1 1 calc R . . . .
H16B H 0.3076 0.5320 0.3812 0.072 Uiso 1 1 calc R . . . .
C17 C 0.2755(6) 0.6888(6) 0.4740(4) 0.0472(17) Uani 1 1 d . . . . .
C18 C 0.2411(6) 0.7469(7) 0.3984(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.2634 0.7159 0.3457 0.069 Uiso 1 1 calc R . . . .
C19 C 0.1733(6) 0.8517(7) 0.4013(5) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.1475 0.8896 0.3510 0.078 Uiso 1 1 calc R . . . .
C20 C 0.1446(7) 0.8985(7) 0.4761(5) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.1011 0.9693 0.4768 0.080 Uiso 1 1 calc R . . . .
C21 C 0.1793(6) 0.8423(6) 0.5522(5) 0.0523(18) Uani 1 1 d . . . . .
C22 C 0.2430(5) 0.7368(6) 0.5542(4) 0.0440(16) Uani 1 1 d . . . . .
C23 C 0.2725(5) 0.6748(6) 0.6373(4) 0.0445(16) Uani 1 1 d . . . . .
C24 C 0.2642(6) 0.7356(6) 0.7111(5) 0.0516(18) Uani 1 1 d . . . . .
C25 C 0.1994(7) 0.8427(7) 0.7094(5) 0.066(2) Uani 1 1 d . . . . .
C26 C 0.1480(7) 0.8979(7) 0.6336(6) 0.067(2) Uani 1 1 d . . . . .
C27 C 0.3190(7) 0.6878(7) 0.7817(5) 0.0568(19) Uani 1 1 d . . . . .
C28 C 0.3063(9) 0.7482(9) 0.8493(6) 0.085(3) Uani 1 1 d . . . . .
H28 H 0.3421 0.7182 0.8964 0.102 Uiso 1 1 calc R . . . .
C29 C 0.2417(13) 0.8500(10) 0.8456(7) 0.124(5) Uani 1 1 d . . . . .
H29 H 0.2335 0.8891 0.8912 0.148 Uiso 1 1 calc R . . . .
C30 C 0.1878(11) 0.8985(9) 0.7787(6) 0.107(4) Uani 1 1 d . . . . .
H30 H 0.1432 0.9690 0.7795 0.128 Uiso 1 1 calc R . . . .
C32 C 0.4044(7) 0.4987(7) 0.9283(5) 0.068(2) Uani 1 1 d . . . . .
H32A H 0.3495 0.5591 0.9559 0.082 Uiso 1 1 calc R . . . .
H32B H 0.4588 0.4679 0.9650 0.082 Uiso 1 1 calc R . . . .
C33 C 0.3523(6) 0.4180(6) 0.9283(5) 0.0570(19) Uani 1 1 d . . . . .
H33A H 0.4031 0.3621 0.8932 0.068 Uiso 1 1 calc R . . . .
H33B H 0.3367 0.3867 0.9882 0.068 Uiso 1 1 calc R . . . .
C34 C 0.2410(5) 0.4455(5) 0.8163(4) 0.0419(15) Uani 1 1 d . . . . .
C35 C 0.1574(6) 0.5360(6) 0.9332(5) 0.0484(17) Uani 1 1 d . . . . .
C36 C 0.0874(6) 0.5602(6) 0.8772(5) 0.0494(18) Uani 1 1 d . . . . .
C37 C -0.0182(7) 0.6308(7) 0.8969(6) 0.073(2) Uani 1 1 d . . . . .
H37 H -0.0671 0.6464 0.8595 0.087 Uiso 1 1 calc R . . . .
C38 C -0.0460(9) 0.6762(9) 0.9749(7) 0.095(3) Uani 1 1 d . . . . .
H38 H -0.1154 0.7243 0.9901 0.114 Uiso 1 1 calc R . . . .
C39 C 0.0258(9) 0.6527(9) 1.0314(7) 0.091(3) Uani 1 1 d . . . . .
H39 H 0.0038 0.6860 1.0830 0.109 Uiso 1 1 calc R . . . .
C40 C 0.1289(8) 0.5812(7) 1.0130(5) 0.069(2) Uani 1 1 d . . . . .
H40 H 0.1770 0.5638 1.0513 0.082 Uiso 1 1 calc R . . . .
C31 C 0.4549(7) 0.5369(8) 0.8431(6) 0.071(2) Uani 1 1 d . . . . .
H31A H 0.4850 0.5876 0.8522 0.085 Uiso 1 1 calc R . . . .
H31B H 0.5145 0.4778 0.8177 0.085 Uiso 1 1 calc R . . . .
N6 N 0.1672(5) 0.3197(5) 0.7144(5) 0.0624(18) Uani 1 1 d . . . . .
C42 C 0.0777(6) 0.4055(6) 0.7234(4) 0.0465(17) Uani 1 1 d . . . . .
C41 C 0.0946(6) 0.5062(6) 0.7288(5) 0.0507(18) Uani 1 1 d . . . . .
H41A H 0.1429 0.5208 0.6755 0.061 Uiso 1 1 calc R . . . .
H41B H 0.0258 0.5638 0.7312 0.061 Uiso 1 1 calc R . . . .
C43 C 0.1533(9) 0.2286(8) 0.7110(6) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.2136 0.1671 0.7084 0.099 Uiso 1 1 calc R . . . .
C44 C 0.0564(10) 0.2207(9) 0.7111(7) 0.089(3) Uani 1 1 d . . . . .
H44 H 0.0518 0.1562 0.7051 0.107 Uiso 1 1 calc R . . . .
C45 C -0.0309(9) 0.3055(10) 0.7198(7) 0.086(3) Uani 1 1 d . . . . .
H45 H -0.0980 0.3007 0.7217 0.103 Uiso 1 1 calc R . . . .
C46 C -0.0230(7) 0.4023(8) 0.7262(5) 0.069(2) Uani 1 1 d . . . . .
H46 H -0.0840 0.4630 0.7323 0.082 Uiso 1 1 calc R . . . .
C47 C 1.0347(12) 0.6156(12) 0.5150(11) 0.064(4) Uani 0.5 1 d D U P . .
N7 N 1.1114(12) 0.5360(12) 0.5091(10) 0.087(5) Uani 0.5 1 d D U P . .
C48 C 0.9370(15) 0.7118(15) 0.5227(15) 0.114(7) Uani 0.5 1 d D U P . .
H48A H 0.9448 0.7626 0.4730 0.171 Uiso 0.5 1 calc GR . P . .
H48B H 0.9280 0.7416 0.5762 0.171 Uiso 0.5 1 calc GR . P . .
H48C H 0.8747 0.6937 0.5237 0.171 Uiso 0.5 1 calc GR . P . .
C49 C 0.074(3) 0.144(3) 0.261(2) 0.094(12) Uani 0.25 1 d D U P . .
C50 C 0.122(3) 0.082(3) 0.183(2) 0.084(11) Uani 0.25 1 d D U P . .
H50A H 0.0659 0.0918 0.1508 0.125 Uiso 0.25 1 calc GR . P . .
H50B H 0.1531 0.0086 0.2015 0.125 Uiso 0.25 1 calc GR . P . .
H50C H 0.1765 0.1071 0.1448 0.125 Uiso 0.25 1 calc GR . P . .
N8 N 0.024(3) 0.209(3) 0.313(2) 0.107(11) Uani 0.25 1 d D 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
Hg1 N1 2.585(7) . ?
Hg1 C7 2.087(7) . ?
Hg1 C34 2.073(6) . ?
Hg1 N6 2.648(6) . ?
N1 C1 1.315(9) . ?
N1 C2 1.332(11) . ?
N2 C6 1.469(9) . ?
N2 C7 1.335(9) . ?
N2 C8 1.386(9) . ?
N3 C7 1.354(9) . ?
N3 C9 1.383(9) . ?
N3 C14 1.463(9) . ?
N4 C33 1.465(9) . ?
N4 C34 1.325(8) . ?
N4 C35 1.387(8) . ?
N5 C34 1.338(8) . ?
N5 C36 1.372(8) . ?
N5 C41 1.470(8) . ?
O1 C16 1.442(8) . ?
O1 C17 1.343(9) . ?
O2 C23 1.209(8) . ?
O3 C26 1.221(10) . ?
O4 C27 1.343(10) . ?
O4 C31 1.449(9) . ?
P1 F1 1.482(8) . ?
P1 F2 1.566(9) . ?
P1 F3 1.555(7) . ?
P1 F4 1.573(8) . ?
P1 F5 1.539(8) . ?
P1 F6 1.523(8) . ?
P2 F7 1.596(7) . ?
P2 F8 1.555(9) . ?
P2 F9 1.549(7) . ?
P2 F10 1.483(9) . ?
P2 F11 1.551(8) . ?
P2 F12 1.533(8) . ?
C1 C5 1.344(12) . ?
C1 C6 1.492(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.327(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(14) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.388(11) . ?
C8 C13 1.385(10) . ?
C9 C10 1.399(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(13) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.494(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.382(10) . ?
C17 C22 1.421(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.343(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(11) . ?
C21 C22 1.379(10) . ?
C21 C26 1.495(11) . ?
C22 C23 1.478(9) . ?
C23 C24 1.501(10) . ?
C24 C25 1.402(11) . ?
C24 C27 1.407(10) . ?
C25 C26 1.469(12) . ?
C25 C30 1.383(12) . ?
C27 C28 1.398(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.343(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.354(15) . ?
C30 H30 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.513(11) . ?
C32 C31 1.450(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C36 1.360(10) . ?
C35 C40 1.400(10) . ?
C36 C37 1.397(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(13) . ?
C40 H40 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N6 C42 1.339(9) . ?
N6 C43 1.339(11) . ?
C42 C41 1.497(10) . ?
C42 C46 1.371(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C44 1.357(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.314(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(13) . ?
C46 H46 0.9300 . ?
C47 N7 1.195(5) . ?
C47 C48 1.481(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.493(9) . ?
C49 N8 1.203(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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 Hg1 N6 86.1(2) . . ?
C7 Hg1 N1 82.3(3) . . ?
C7 Hg1 N6 99.1(2) . . ?
C34 Hg1 N1 102.0(2) . . ?
C34 Hg1 C7 175.6(3) . . ?
C34 Hg1 N6 80.7(2) . . ?
C1 N1 Hg1 120.5(5) . . ?
C1 N1 C2 117.9(8) . . ?
C2 N1 Hg1 121.3(6) . . ?
C7 N2 C6 124.8(6) . . ?
C7 N2 C8 109.9(6) . . ?
C8 N2 C6 125.3(6) . . ?
C7 N3 C9 108.7(6) . . ?
C7 N3 C14 126.4(6) . . ?
C9 N3 C14 124.9(6) . . ?
C34 N4 C33 124.9(6) . . ?
C34 N4 C35 110.3(6) . . ?
C35 N4 C33 124.8(6) . . ?
C34 N5 C36 109.1(6) . . ?
C34 N5 C41 124.9(6) . . ?
C36 N5 C41 126.0(6) . . ?
C17 O1 C16 119.7(6) . . ?
C27 O4 C31 121.2(6) . . ?
F1 P1 F2 88.6(7) . . ?
F1 P1 F3 89.6(6) . . ?
F1 P1 F4 177.6(6) . . ?
F1 P1 F5 90.5(7) . . ?
F1 P1 F6 93.9(7) . . ?
F2 P1 F4 89.1(6) . . ?
F3 P1 F2 89.5(5) . . ?
F3 P1 F4 89.9(5) . . ?
F5 P1 F2 93.4(6) . . ?
F5 P1 F3 177.1(6) . . ?
F5 P1 F4 90.2(6) . . ?
F6 P1 F2 177.5(6) . . ?
F6 P1 F3 90.8(5) . . ?
F6 P1 F4 88.5(6) . . ?
F6 P1 F5 86.3(5) . . ?
F8 P2 F7 85.4(5) . . ?
F9 P2 F7 89.5(4) . . ?
F9 P2 F8 85.1(6) . . ?
F9 P2 F11 179.3(6) . . ?
F10 P2 F7 91.9(7) . . ?
F10 P2 F8 176.6(6) . . ?
F10 P2 F9 92.9(6) . . ?
F10 P2 F11 87.8(7) . . ?
F10 P2 F12 95.2(7) . . ?
F11 P2 F7 90.4(4) . . ?
F11 P2 F8 94.2(6) . . ?
F12 P2 F7 172.7(6) . . ?
F12 P2 F8 87.5(6) . . ?
F12 P2 F9 92.0(5) . . ?
F12 P2 F11 88.1(5) . . ?
N1 C1 C5 122.6(8) . . ?
N1 C1 C6 115.9(7) . . ?
C5 C1 C6 121.4(7) . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 122.1(9) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(10) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(10) . . ?
C5 C4 H4 120.7 . . ?
C1 C5 C4 119.9(9) . . ?
C1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N2 C6 C1 114.8(6) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C1 C6 H6A 108.6 . . ?
C1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N2 C7 Hg1 123.9(5) . . ?
N2 C7 N3 108.3(6) . . ?
N3 C7 Hg1 126.2(5) . . ?
N2 C8 C9 106.0(6) . . ?
C13 C8 N2 131.6(8) . . ?
C13 C8 C9 122.4(7) . . ?
N3 C9 C8 107.2(6) . . ?
N3 C9 C10 130.9(8) . . ?
C8 C9 C10 121.8(8) . . ?
C9 C10 H10 122.1 . . ?
C11 C10 C9 115.7(9) . . ?
C11 C10 H10 122.1 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(9) . . ?
C13 C12 H12 118.5 . . ?
C8 C13 H13 122.3 . . ?
C12 C13 C8 115.4(9) . . ?
C12 C13 H13 122.3 . . ?
N3 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
N3 C14 C15 111.9(6) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.3(6) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
O1 C16 C15 105.3(6) . . ?
O1 C16 H16A 110.7 . . ?
O1 C16 H16B 110.7 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O1 C17 C18 123.2(7) . . ?
O1 C17 C22 116.8(6) . . ?
C18 C17 C22 120.0(7) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(8) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C26 119.0(7) . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 C26 119.5(7) . . ?
C17 C22 C23 121.2(7) . . ?
C21 C22 C17 117.4(6) . . ?
C21 C22 C23 121.3(6) . . ?
O2 C23 C22 122.2(6) . . ?
O2 C23 C24 120.6(6) . . ?
C22 C23 C24 117.2(7) . . ?
C25 C24 C23 118.6(7) . . ?
C25 C24 C27 119.5(7) . . ?
C27 C24 C23 121.9(7) . . ?
C24 C25 C26 121.3(7) . . ?
C30 C25 C24 119.1(8) . . ?
C30 C25 C26 119.5(9) . . ?
O3 C26 C21 120.2(8) . . ?
O3 C26 C25 121.4(8) . . ?
C25 C26 C21 118.4(7) . . ?
O4 C27 C24 118.3(7) . . ?
O4 C27 C28 122.6(8) . . ?
C28 C27 C24 119.1(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(9) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 118.3 . . ?
C28 C29 C30 123.3(9) . . ?
C30 C29 H29 118.3 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.7(10) . . ?
C29 C30 H30 120.1 . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C31 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
C31 C32 C33 116.7(7) . . ?
N4 C33 C32 113.0(7) . . ?
N4 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N4 C34 Hg1 130.8(5) . . ?
N4 C34 N5 107.5(6) . . ?
N5 C34 Hg1 121.6(5) . . ?
N4 C35 C40 132.3(7) . . ?
C36 C35 N4 105.3(6) . . ?
C36 C35 C40 122.4(7) . . ?
N5 C36 C37 130.7(7) . . ?
C35 C36 N5 107.8(6) . . ?
C35 C36 C37 121.4(7) . . ?
C36 C37 H37 121.9 . . ?
C38 C37 C36 116.2(9) . . ?
C38 C37 H37 121.9 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.3(9) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(8) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 H40 121.9 . . ?
C39 C40 C35 116.2(9) . . ?
C39 C40 H40 121.9 . . ?
O4 C31 C32 115.2(7) . . ?
O4 C31 H31A 108.5 . . ?
O4 C31 H31B 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C42 N6 Hg1 116.0(5) . . ?
C42 N6 C43 116.4(7) . . ?
C43 N6 Hg1 127.3(6) . . ?
N6 C42 C41 115.6(6) . . ?
N6 C42 C46 122.6(8) . . ?
C46 C42 C41 121.8(7) . . ?
N5 C41 C42 113.4(6) . . ?
N5 C41 H41A 108.9 . . ?
N5 C41 H41B 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N6 C43 H43 118.1 . . ?
N6 C43 C44 123.8(9) . . ?
C44 C43 H43 118.1 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(10) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(9) . . ?
C46 C45 H45 119.9 . . ?
C42 C46 C45 117.8(9) . . ?
C42 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
N7 C47 C48 178(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 166(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Hg1 N1 C1 C5 -176.5(8) . . . . ?
Hg1 N1 C1 C6 6.8(10) . . . . ?
Hg1 N1 C2 C3 -179.2(10) . . . . ?
Hg1 N6 C42 C41 5.6(8) . . . . ?
Hg1 N6 C42 C46 -175.3(6) . . . . ?
Hg1 N6 C43 C44 176.3(8) . . . . ?
N1 C1 C5 C4 -2.9(17) . . . . ?
N1 C1 C6 N2 -58.0(10) . . . . ?
N1 C2 C3 C4 -6(2) . . . . ?
N2 C8 C9 N3 -0.5(8) . . . . ?
N2 C8 C9 C10 -178.6(7) . . . . ?
N2 C8 C13 C12 178.9(8) . . . . ?
N3 C9 C10 C11 -178.7(8) . . . . ?
N3 C14 C15 C16 -164.5(6) . . . . ?
N4 C35 C36 N5 -0.2(8) . . . . ?
N4 C35 C36 C37 179.0(7) . . . . ?
N4 C35 C40 C39 179.4(8) . . . . ?
N5 C36 C37 C38 -179.3(9) . . . . ?
O1 C17 C18 C19 -179.0(7) . . . . ?
O1 C17 C22 C21 176.4(6) . . . . ?
O1 C17 C22 C23 -6.0(10) . . . . ?
O2 C23 C24 C25 -158.3(7) . . . . ?
O2 C23 C24 C27 21.3(11) . . . . ?
O4 C27 C28 C29 178.6(11) . . . . ?
C1 N1 C2 C3 6.8(18) . . . . ?
C2 N1 C1 C5 -2.4(15) . . . . ?
C2 N1 C1 C6 -179.1(9) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C1 3.8(19) . . . . ?
C5 C1 C6 N2 125.3(9) . . . . ?
C6 N2 C7 Hg1 -16.5(10) . . . . ?
C6 N2 C7 N3 177.4(6) . . . . ?
C6 N2 C8 C9 -177.4(7) . . . . ?
C6 N2 C8 C13 3.4(13) . . . . ?
C6 C1 C5 C4 173.6(10) . . . . ?
C7 N2 C6 C1 71.4(10) . . . . ?
C7 N2 C8 C9 0.8(8) . . . . ?
C7 N2 C8 C13 -178.4(8) . . . . ?
C7 N3 C9 C8 0.0(8) . . . . ?
C7 N3 C9 C10 177.9(8) . . . . ?
C7 N3 C14 C15 109.8(8) . . . . ?
C8 N2 C6 C1 -110.7(8) . . . . ?
C8 N2 C7 Hg1 165.3(5) . . . . ?
C8 N2 C7 N3 -0.8(8) . . . . ?
C8 C9 C10 C11 -1.0(12) . . . . ?
C9 N3 C7 Hg1 -165.2(5) . . . . ?
C9 N3 C7 N2 0.5(8) . . . . ?
C9 N3 C14 C15 -65.8(9) . . . . ?
C9 C8 C13 C12 -0.1(12) . . . . ?
C9 C10 C11 C12 0.9(14) . . . . ?
C10 C11 C12 C13 -0.4(16) . . . . ?
C11 C12 C13 C8 0.0(14) . . . . ?
C13 C8 C9 N3 178.8(7) . . . . ?
C13 C8 C9 C10 0.7(12) . . . . ?
C14 N3 C7 Hg1 18.7(10) . . . . ?
C14 N3 C7 N2 -175.7(6) . . . . ?
C14 N3 C9 C8 176.3(6) . . . . ?
C14 N3 C9 C10 -5.9(12) . . . . ?
C14 C15 C16 O1 68.0(8) . . . . ?
C16 O1 C17 C18 -7.1(11) . . . . ?
C16 O1 C17 C22 175.0(6) . . . . ?
C17 O1 C16 C15 -176.1(6) . . . . ?
C17 C18 C19 C20 3.0(13) . . . . ?
C17 C22 C23 O2 -19.6(10) . . . . ?
C17 C22 C23 C24 162.4(6) . . . . ?
C18 C17 C22 C21 -1.6(10) . . . . ?
C18 C17 C22 C23 175.9(7) . . . . ?
C18 C19 C20 C21 -2.1(13) . . . . ?
C19 C20 C21 C22 -0.8(13) . . . . ?
C19 C20 C21 C26 178.5(8) . . . . ?
C20 C21 C22 C17 2.6(11) . . . . ?
C20 C21 C22 C23 -175.0(7) . . . . ?
C20 C21 C26 O3 7.6(13) . . . . ?
C20 C21 C26 C25 -170.2(8) . . . . ?
C21 C22 C23 O2 157.9(7) . . . . ?
C21 C22 C23 C24 -20.2(10) . . . . ?
C22 C17 C18 C19 -1.1(11) . . . . ?
C22 C21 C26 O3 -173.1(9) . . . . ?
C22 C21 C26 C25 9.2(12) . . . . ?
C22 C23 C24 C25 19.8(10) . . . . ?
C22 C23 C24 C27 -160.6(7) . . . . ?
C23 C24 C25 C26 -5.4(12) . . . . ?
C23 C24 C25 C30 177.5(9) . . . . ?
C23 C24 C27 O4 3.0(11) . . . . ?
C23 C24 C27 C28 -178.7(8) . . . . ?
C24 C25 C26 O3 173.1(9) . . . . ?
C24 C25 C26 C21 -9.2(13) . . . . ?
C24 C25 C30 C29 2.1(18) . . . . ?
C24 C27 C28 C29 0.4(16) . . . . ?
C25 C24 C27 O4 -177.4(7) . . . . ?
C25 C24 C27 C28 0.9(12) . . . . ?
C26 C21 C22 C17 -176.7(7) . . . . ?
C26 C21 C22 C23 5.7(11) . . . . ?
C26 C25 C30 C29 -175.0(12) . . . . ?
C27 O4 C31 C32 82.3(10) . . . . ?
C27 C24 C25 C26 175.0(8) . . . . ?
C27 C24 C25 C30 -2.1(13) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C30 C25 C26 O3 -9.9(15) . . . . ?
C30 C25 C26 C21 167.9(10) . . . . ?
C33 N4 C34 Hg1 4.4(11) . . . . ?
C33 N4 C34 N5 -177.7(6) . . . . ?
C33 N4 C35 C36 177.4(7) . . . . ?
C33 N4 C35 C40 -2.7(13) . . . . ?
C33 C32 C31 O4 58.3(11) . . . . ?
C34 N4 C33 C32 109.1(8) . . . . ?
C34 N4 C35 C36 0.9(8) . . . . ?
C34 N4 C35 C40 -179.1(8) . . . . ?
C34 N5 C36 C35 -0.5(8) . . . . ?
C34 N5 C36 C37 -179.6(8) . . . . ?
C34 N5 C41 C42 69.7(9) . . . . ?
C35 N4 C33 C32 -66.9(9) . . . . ?
C35 N4 C34 Hg1 -179.1(5) . . . . ?
C35 N4 C34 N5 -1.2(8) . . . . ?
C35 C36 C37 C38 1.6(13) . . . . ?
C36 N5 C34 Hg1 179.2(5) . . . . ?
C36 N5 C34 N4 1.0(8) . . . . ?
C36 N5 C41 C42 -111.4(8) . . . . ?
C36 C35 C40 C39 -0.7(13) . . . . ?
C36 C37 C38 C39 -0.7(17) . . . . ?
C37 C38 C39 C40 -0.9(19) . . . . ?
C38 C39 C40 C35 1.5(15) . . . . ?
C40 C35 C36 N5 179.8(7) . . . . ?
C40 C35 C36 C37 -1.0(13) . . . . ?
C31 O4 C27 C24 170.7(7) . . . . ?
C31 O4 C27 C28 -7.5(12) . . . . ?
C31 C32 C33 N4 -71.8(10) . . . . ?
N6 C42 C41 N5 -62.3(8) . . . . ?
N6 C42 C46 C45 0.3(12) . . . . ?
N6 C43 C44 C45 -3.9(17) . . . . ?
C42 N6 C43 C44 3.9(14) . . . . ?
C41 N5 C34 Hg1 -1.8(9) . . . . ?
C41 N5 C34 N4 -180.0(6) . . . . ?
C41 N5 C36 C35 -179.5(7) . . . . ?
C41 N5 C36 C37 1.4(13) . . . . ?
C41 C42 C46 C45 179.3(8) . . . . ?
C43 N6 C42 C41 178.9(7) . . . . ?
C43 N6 C42 C46 -2.0(11) . . . . ?
C43 C44 C45 C46 1.9(17) . . . . ?
C44 C45 C46 C42 -0.2(15) . . . . ?
C46 C42 C41 N5 118.6(8) . . . . ?

_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_n120606a_sq
_database_code_depnum_ccdc_archive 'CCDC 1851636'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H36 Br2 Hg N6 O3'
_chemical_formula_sum            'C34 H36 Br2 Hg N6 O3'
_chemical_formula_weight         937.10
_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'
Hg Hg -2.3894 9.2266 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.398(2)
_cell_length_b                   21.286(3)
_cell_length_c                   12.4804(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.258(2)
_cell_angle_gamma                90
_cell_volume                     3785.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.436
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    6.216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1293 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.4152. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2984
_reflns_number_total             3343
_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       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.639
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.059
_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)+(0.0572P)²+0.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0891
_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
 C15A-C11 = C15-C11
 1.5 with sigma of 0.01
 O2A-C15A = O2-C15
 1.24 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C15A)
Uanis(O2) = Uanis(O2A)
4. Others
 Sof(O2A)=Sof(C15A)=0.5*(1-FVAR(2))
 Sof(O2)=Sof(C15)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C17(H17a,H17b)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Hg1 Hg 0.0000 0.42379(2) 0.2500 0.02522(11) Uani 1 2 d S T P . .
Br1 Br 0.12426(3) 0.34604(2) 0.18648(4) 0.03083(14) Uani 1 1 d . . . . .
O1 O 0.1028(3) 0.20361(15) 0.4697(3) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.028(4) -0.0452(9) 0.238(3) 0.049(9) Uani 0.30(3) 1 d D . . A 1
N1 N 0.1016(3) 0.50070(18) 0.4714(3) 0.0270(8) Uani 1 1 d . . . . .
N2 N 0.1438(3) 0.40456(18) 0.5043(3) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.1767(4) 0.1278(3) 0.1470(5) 0.0700(17) Uani 1 1 d . . . . .
C1 C 0.1223(4) 0.5964(3) 0.3736(5) 0.0432(14) Uani 1 1 d . . . . .
H1A H 0.1795 0.6069 0.4401 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.0908 0.6352 0.3368 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.1387 0.5718 0.3177 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.0579(4) 0.5589(2) 0.4139(4) 0.0308(11) Uani 1 1 d . . . . .
H2A H 0.0398 0.5846 0.4681 0.037 Uiso 1 1 calc R . . . .
H2B H 0.0002 0.5486 0.3464 0.037 Uiso 1 1 calc R . . . .
C3 C 0.0889(3) 0.4436(2) 0.4214(4) 0.0266(10) Uani 1 1 d . . . . .
C4 C 0.1914(4) 0.4382(2) 0.6033(4) 0.0329(11) Uani 1 1 d . . . . .
H4 H 0.2354 0.4217 0.6736 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1650(3) 0.4977(2) 0.5830(4) 0.0309(11) Uani 1 1 d . . . . .
H5 H 0.1860 0.5317 0.6359 0.037 Uiso 1 1 calc R . . . .
C6 C 0.1522(4) 0.3363(2) 0.4939(4) 0.0305(11) Uani 1 1 d . . . . .
H6A H 0.2194 0.3248 0.5201 0.037 Uiso 1 1 calc R . . . .
H6B H 0.1213 0.3239 0.4116 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1076(4) 0.3008(2) 0.5656(4) 0.0310(11) Uani 1 1 d . . . . .
H7A H 0.1263 0.3210 0.6425 0.037 Uiso 1 1 calc R . . . .
H7B H 0.0385 0.3038 0.5271 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1351(4) 0.2328(2) 0.5818(4) 0.0338(11) Uani 1 1 d . . . . .
H8A H 0.2041 0.2288 0.6199 0.041 Uiso 1 1 calc R . . . .
H8B H 0.1062 0.2121 0.6312 0.041 Uiso 1 1 calc R . . . .
C9 C 0.1026(4) 0.1389(2) 0.4664(4) 0.0319(11) Uani 1 1 d . . . . .
C10 C 0.0533(3) 0.1100(2) 0.3586(4) 0.0308(11) Uani 1 1 d . . . . .
C11 C 0.0526(4) 0.0444(2) 0.3567(5) 0.0368(12) Uani 1 1 d D . . . .
C12 C 0.1010(4) 0.0095(2) 0.4546(5) 0.0449(14) Uani 1 1 d . . . . .
H12 H 0.0999 -0.0351 0.4505 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1505(4) 0.0387(3) 0.5575(5) 0.0429(13) Uani 1 1 d . . . . .
H13 H 0.1841 0.0145 0.6244 0.052 Uiso 1 1 calc R . . . .
C14 C 0.1515(4) 0.1040(2) 0.5637(5) 0.0372(12) Uani 1 1 d . . . . .
H14 H 0.1857 0.1245 0.6348 0.045 Uiso 1 1 calc R . . . .
C15 C 0.007(5) 0.0105(10) 0.244(2) 0.052(7) Uani 0.30(3) 1 d D . . A 1
C16 C 0.0000 0.1489(3) 0.2500 0.0274(14) Uani 1 2 d S T P . .
C17 C 0.0704(4) 0.1911(2) 0.2248(5) 0.0344(12) Uani 1 1 d . . . . .
H17A H 0.0358 0.2240 0.1689 0.041 Uiso 1 1 calc R . . . .
H17B H 0.1106 0.2123 0.2973 0.041 Uiso 1 1 calc R . . . .
C18 C 0.1297(4) 0.1569(3) 0.1781(5) 0.0463(15) Uani 1 1 d . . . . .
O2A O 0.0000 -0.0511(11) 0.2500 0.049(9) Uani 0.40(7) 2 d D . . A 2
C15A C 0.0000 0.0071(10) 0.2500 0.052(7) Uani 0.40(7) 2 d DS T 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
Hg1 Br1 2.8597(5) 2 ?
Hg1 Br1 2.8597(5) . ?
Hg1 C3 2.100(5) . ?
Hg1 C3 2.100(5) 2 ?
O1 C8 1.436(6) . ?
O1 C9 1.377(6) . ?
O2 O2 1.01(12) 2 ?
O2 C15 1.238(10) . ?
O2 C15 1.36(7) 2 ?
N1 C2 1.461(6) . ?
N1 C3 1.345(6) . ?
N1 C5 1.366(6) . ?
N2 C3 1.347(6) . ?
N2 C4 1.374(6) . ?
N2 C6 1.469(6) . ?
N3 C18 1.128(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.500(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.326(7) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.500(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.411(7) . ?
C9 C14 1.378(7) . ?
C10 C11 1.397(8) . ?
C10 C16 1.535(6) . ?
C11 C12 1.382(7) . ?
C11 C15 1.500(10) . ?
C11 C15 1.44(3) 2 ?
C11 C15A 1.498(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(8) . ?
C14 H14 0.9500 . ?
C15 O2 1.36(7) 2 ?
C15 C11 1.44(3) 2 ?
C15 C15 0.32(18) 2 ?
C16 C10 1.534(6) 2 ?
C16 C17 1.529(6) . ?
C16 C17 1.529(6) 2 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.450(8) . ?
O2A O2A 0.000035(16) 2 ?
O2A C15A 1.238(10) . ?
C15A C11 1.498(10) 2 ?
C15A O2A 1.238(10) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1 Br1 109.27(2) . 2 ?
C3 Hg1 Br1 94.62(13) 2 . ?
C3 Hg1 Br1 94.62(13) . 2 ?
C3 Hg1 Br1 98.77(13) 2 2 ?
C3 Hg1 Br1 98.77(13) . . ?
C3 Hg1 C3 156.8(3) . 2 ?
C9 O1 C8 117.2(4) . . ?
O2 O2 C15 74(4) 2 . ?
O2 O2 C15 61(5) 2 2 ?
C15 O2 C15 13(7) . 2 ?
C3 N1 C2 125.3(4) . . ?
C3 N1 C5 110.7(4) . . ?
C5 N1 C2 123.9(4) . . ?
C3 N2 C4 109.6(4) . . ?
C3 N2 C6 126.4(4) . . ?
C4 N2 C6 124.0(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 112.2(5) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 Hg1 125.3(3) . . ?
N1 C3 N2 105.3(4) . . ?
N2 C3 Hg1 129.4(3) . . ?
N2 C4 H4 126.1 . . ?
C5 C4 N2 107.8(4) . . ?
C5 C4 H4 126.1 . . ?
N1 C5 H5 126.6 . . ?
C4 C5 N1 106.7(4) . . ?
C4 C5 H5 126.6 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C7 111.5(4) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 113.1(4) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
O1 C8 C7 108.0(4) . . ?
O1 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O1 C9 C10 117.3(4) . . ?
O1 C9 C14 121.2(5) . . ?
C14 C9 C10 121.5(5) . . ?
C9 C10 C16 121.4(4) . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 C16 121.8(4) . . ?
C10 C11 C15 119.6(10) . . ?
C10 C11 C15 120.9(10) . 2 ?
C10 C11 C15A 122.9(9) . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 C15 118.4(10) . . ?
C12 C11 C15 117.1(7) . 2 ?
C12 C11 C15A 115.5(7) . . ?
C15 C11 C15 12(7) 2 . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.9(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O2 C15 O2 46(5) . 2 ?
O2 C15 C11 122(2) . 2 ?
O2 C15 C11 115(5) 2 2 ?
O2 C15 C11 119(3) . . ?
O2 C15 C11 110(4) 2 . ?
C11 C15 C11 119.7(13) 2 . ?
C15 C15 O2 61(5) 2 2 ?
C15 C15 O2 106(3) 2 . ?
C15 C15 C11 95(10) 2 2 ?
C15 C15 C11 73(7) 2 . ?
C10 C16 C10 114.7(6) 2 . ?
C17 C16 C10 108.4(3) 2 2 ?
C17 C16 C10 108.4(3) . . ?
C17 C16 C10 108.6(3) . 2 ?
C17 C16 C10 108.6(3) 2 . ?
C17 C16 C17 108.1(5) 2 . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 113.0(4) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
N3 C18 C17 175.8(6) . . ?
O2A O2A C15A 73(10) 2 . ?
C11 C15A C11 115.9(14) . 2 ?
O2A C15A C11 122.0(7) 2 2 ?
O2A C15A C11 122.0(7) . . ?
O2A C15A C11 122.0(7) . 2 ?
O2A C15A C11 122.0(7) 2 . ?
O2A C15A O2A 0.0 2 . ?

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
O1 C9 C10 C11 -179.2(5) . . . . ?
O1 C9 C10 C16 -1.5(7) . . . . ?
O1 C9 C14 C13 -179.5(5) . . . . ?
O2 O2 C15 C11 -95(8) 2 . . 2 ?
O2 O2 C15 C11 90(7) 2 . . . ?
O2 O2 C15 C15 11(12) 2 . . 2 ?
N2 C4 C5 N1 -0.3(6) . . . . ?
N2 C6 C7 C8 -165.5(4) . . . . ?
C2 N1 C3 Hg1 -2.1(7) . . . . ?
C2 N1 C3 N2 178.3(4) . . . . ?
C2 N1 C5 C4 -177.7(5) . . . . ?
C3 N1 C2 C1 -98.1(6) . . . . ?
C3 N1 C5 C4 -0.6(6) . . . . ?
C3 N2 C4 C5 1.2(6) . . . . ?
C3 N2 C6 C7 -109.5(5) . . . . ?
C4 N2 C3 Hg1 178.9(4) . . . . ?
C4 N2 C3 N1 -1.5(5) . . . . ?
C4 N2 C6 C7 69.6(6) . . . . ?
C5 N1 C2 C1 78.6(6) . . . . ?
C5 N1 C3 Hg1 -179.1(3) . . . . ?
C5 N1 C3 N2 1.3(5) . . . . ?
C6 N2 C3 Hg1 -1.8(7) . . . . ?
C6 N2 C3 N1 177.7(4) . . . . ?
C6 N2 C4 C5 -178.1(5) . . . . ?
C6 C7 C8 O1 -61.8(6) . . . . ?
C8 O1 C9 C10 167.0(4) . . . . ?
C8 O1 C9 C14 -15.3(7) . . . . ?
C9 O1 C8 C7 -166.3(4) . . . . ?
C9 C10 C11 C12 -2.5(8) . . . . ?
C9 C10 C11 C15 170(4) . . . 2 ?
C9 C10 C11 C15 -176(4) . . . . ?
C9 C10 C11 C15A 177.4(4) . . . . ?
C9 C10 C16 C10 -177.5(5) . . . 2 ?
C9 C10 C16 C17 -56.1(5) . . . 2 ?
C9 C10 C16 C17 61.1(5) . . . . ?
C10 C9 C14 C13 -1.9(8) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C10 C11 C15 O2 161(4) . . . . ?
C10 C11 C15 O2 -149(4) . . . 2 ?
C10 C11 C15 C11 -14(8) . . . 2 ?
C10 C11 C15 C15 -100(4) . . . 2 ?
C10 C11 C15A C11 0.2(4) . . . 2 ?
C10 C11 C15A O2A -179.8(4) . . . . ?
C10 C11 C15A O2A -179.8(4) . . . 2 ?
C10 C16 C17 C18 73.6(5) . . . . ?
C10 C16 C17 C18 -51.5(5) 2 . . . ?
C11 C10 C16 C10 0.2(3) . . . 2 ?
C11 C10 C16 C17 121.5(5) . . . 2 ?
C11 C10 C16 C17 -121.2(5) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C12 C11 C15 O2 37(8) . . . 2 ?
C12 C11 C15 O2 -12(8) . . . . ?
C12 C11 C15 C11 173(4) . . . 2 ?
C12 C11 C15 C15 87(7) . . . 2 ?
C12 C11 C15A C11 -179.9(6) . . . 2 ?
C12 C11 C15A O2A 0.1(6) . . . . ?
C12 C11 C15A O2A 0.1(6) . . . 2 ?
C12 C13 C14 C9 0.0(8) . . . . ?
C14 C9 C10 C11 3.1(7) . . . . ?
C14 C9 C10 C16 -179.2(4) . . . . ?
C15 O2 C15 O2 -11(12) 2 . . 2 ?
C15 O2 C15 C11 -106(17) 2 . . 2 ?
C15 O2 C15 C11 79(8) 2 . . . ?
C15 C11 C12 C13 -172(4) 2 . . . ?
C15 C11 C12 C13 174(4) . . . . ?
C15 C11 C15 O2 -50(3) 2 . . 2 ?
C15 C11 C15 O2 -99(4) 2 . . . ?
C15 C11 C15 C11 86(11) 2 . . 2 ?
C16 C10 C11 C12 179.8(5) . . . . ?
C16 C10 C11 C15 6(4) . . . . ?
C16 C10 C11 C15 -8(4) . . . 2 ?
C16 C10 C11 C15A -0.4(7) . . . . ?
C17 C16 C17 C18 -168.9(5) 2 . . . ?
O2A O2A C15A C11 -106(17) 2 . . 2 ?
O2A O2A C15A C11 74(17) 2 . . . ?
C15A C11 C12 C13 -179.1(5) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 4 0 3.829
0 0 2 3.528

_platon_squeeze_details          
;
TITL N120606A  C 2/c        R = 0.05
CELL   15.3980   21.2860   12.4804     90.00    112.26     90.00
SPGR C2/c
# Solvent Accessible Volume =     609.6
# Electrons Found in S.A.V. =     152.1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.281 0.243 !       6.52 eA-3
C102 0.433 0.312 0.172 !       4.25 eA-3
C103 0.358 0.282 0.082 !       3.72 eA-3
Q104 0.956 0.454 0.233 !       2.73 eA-3
C105 0.360 0.324 0.141 !       2.06 eA-3
Q106 0.042 0.394 0.271 !       1.99 eA-3
Q107 0.827 0.373 0.299 !       1.39 eA-3
Q108 0.923 0.313 0.309 !       1.02 eA-3
Q109 0.015 0.419 0.310 !       1.00 eA-3
Q110 0.158 0.313 0.196 !       0.82 eA-3
C111 0.357 0.269 0.008 !       0.75 eA-3
Q112 0.927 0.375 0.326 !       0.72 eA-3
C113 0.713 0.260 0.483 !       0.70 eA-3
Q114 0.047 0.345 0.141 !       0.69 eA-3
C115 0.467 0.346 0.121 !       0.64 eA-3
Q116 0.045 0.207 0.436 !       0.59 eA-3
Q117 0.063 0.424 0.365 !       0.57 eA-3
C118 0.536 0.320 0.401 !       0.55 eA-3
Q119 0.108 0.174 0.263 !       0.54 eA-3
Q120 0.672 0.125 0.024 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.158 0.250 -0.092 295 76 ' '
2 0.658 0.750 -0.092 295 76 ' '

_platon_squeeze_void_probe_radius 1.20

_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_n121019a
_database_code_depnum_ccdc_archive 'CCDC 1813375'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C47 H44 Hg N4 O8, 2(F6 P)'
_chemical_formula_sum            'C47 H44 F12 Hg N4 O8 P2'
_chemical_formula_weight         1283.39
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   21.023(4)
_cell_length_b                   12.719(3)
_cell_length_c                   18.421(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.675(5)
_cell_angle_gamma                90
_cell_volume                     4840(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1275 before and 0.0407 after correction. The Ratio of minimum to maximum transmission is 0.7203. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12096
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3670
_reflns_number_total             4249
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+3.0181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0930
_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. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C14) \\sim
Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: H24A(0.5) H24B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C23(H23A,H23B), C24(H24A,
 H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Hg1 Hg 1.0000 0.18527(2) 0.2500 0.02390(12) Uani 1 2 d S T P . .
P1 P 0.63044(9) -0.02706(12) 0.16377(10) 0.0410(4) Uani 1 1 d . . . . .
F1 F 0.6958(2) -0.0847(4) 0.1934(3) 0.0953(16) Uani 1 1 d . U . . .
F2 F 0.6321(3) 0.0202(3) 0.2446(3) 0.0805(14) Uani 1 1 d . . . . .
F3 F 0.5630(3) 0.0286(3) 0.1325(3) 0.0933(16) Uani 1 1 d . U . . .
F4 F 0.6299(2) -0.0778(3) 0.0843(2) 0.0667(12) Uani 1 1 d . . . . .
F5 F 0.5915(2) -0.1258(3) 0.1854(2) 0.0622(12) Uani 1 1 d . . . . .
F6 F 0.6662(3) 0.0727(4) 0.1406(3) 0.122(2) Uani 1 1 d . U . . .
N1 N 0.8849(2) 0.2874(3) 0.1530(3) 0.0303(11) Uani 1 1 d . . . . .
N2 N 0.8511(2) 0.1462(3) 0.2010(2) 0.0272(10) Uani 1 1 d . . . . .
O1 O 0.91835(19) 0.0887(3) 0.3888(2) 0.0353(10) Uani 1 1 d . . . . .
O2 O 1.0081(2) -0.0066(3) 0.3297(2) 0.0375(10) Uani 1 1 d . . . . .
O3 O 1.1926(3) 0.1191(5) 0.5452(3) 0.0838(19) Uani 1 1 d . . . . .
O4 O 1.0576(3) -0.2021(3) 0.3376(3) 0.0627(15) Uani 1 1 d . . . . .
C1 C 0.8955(4) 0.4535(5) 0.0825(4) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.8787 0.4194 0.0352 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.9263 0.5085 0.0752 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.8596 0.4850 0.1021 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.9295(3) 0.3721(4) 0.1372(3) 0.0360(14) Uani 1 1 d . . . . .
H2A H 0.9654 0.3400 0.1168 0.043 Uiso 1 1 calc R . . . .
H2B H 0.9485 0.4078 0.1839 0.043 Uiso 1 1 calc R . . . .
C3 C 0.9037(3) 0.2039(4) 0.1971(3) 0.0267(13) Uani 1 1 d . . . . .
C4 C 0.7983(3) 0.1940(4) 0.1580(3) 0.0386(15) Uani 1 1 d . . . . .
H4 H 0.7549 0.1697 0.1509 0.046 Uiso 1 1 calc R . . . .
C5 C 0.8190(3) 0.2807(5) 0.1281(3) 0.0373(15) Uani 1 1 d . . . . .
H5 H 0.7930 0.3286 0.0958 0.045 Uiso 1 1 calc R . . . .
C6 C 0.8476(3) 0.0494(4) 0.2440(3) 0.0349(14) Uani 1 1 d . . . . .
H6A H 0.8918 0.0213 0.2605 0.042 Uiso 1 1 calc R . . . .
H6B H 0.8221 -0.0041 0.2121 0.042 Uiso 1 1 calc R . . . .
C7 C 0.8162(3) 0.0698(4) 0.3118(3) 0.0334(14) Uani 1 1 d . . . . .
H7A H 0.7735 0.1033 0.2953 0.040 Uiso 1 1 calc R . . . .
H7B H 0.8090 0.0017 0.3349 0.040 Uiso 1 1 calc R . . . .
C8 C 0.8567(3) 0.1392(5) 0.3686(3) 0.0352(14) Uani 1 1 d . . . . .
H8A H 0.8618 0.2097 0.3477 0.042 Uiso 1 1 calc R . . . .
H8B H 0.8359 0.1472 0.4123 0.042 Uiso 1 1 calc R . . . .
C9 C 0.9682(3) 0.1359(4) 0.4354(3) 0.0337(14) Uani 1 1 d . . . . .
C10 C 1.0297(3) 0.0885(4) 0.4420(3) 0.0307(14) Uani 1 1 d . . . . .
C11 C 1.0416(3) 0.0039(4) 0.3904(3) 0.0318(14) Uani 1 1 d . . . . .
C12 C 1.1034(3) -0.0588(5) 0.4114(3) 0.0402(16) Uani 1 1 d . . . . .
C13 C 1.1110(4) -0.1552(5) 0.3763(4) 0.0499(17) Uani 1 1 d . U . . .
C14 C 1.1727(4) -0.2025(6) 0.3870(5) 0.070(2) Uani 1 1 d . U . . .
H14 H 1.1794 -0.2671 0.3636 0.083 Uiso 1 1 calc R . . . .
C15 C 1.2231(5) -0.1521(7) 0.4322(5) 0.077(2) Uani 1 1 d . U . . .
H15 H 1.2649 -0.1828 0.4379 0.093 Uiso 1 1 calc R . . . .
C16 C 1.2167(4) -0.0617(6) 0.4692(5) 0.071(2) Uani 1 1 d . U . . .
H16 H 1.2529 -0.0312 0.5006 0.085 Uiso 1 1 calc R . . . .
C17 C 1.1550(3) -0.0136(5) 0.4599(4) 0.0501(18) Uani 1 1 d . U . . .
C18 C 1.1468(4) 0.0821(6) 0.5026(4) 0.0533(19) Uani 1 1 d . U . . .
C19 C 1.0820(3) 0.1294(5) 0.4936(4) 0.0445(16) Uani 1 1 d . U . . .
C20 C 1.0721(4) 0.2177(5) 0.5366(4) 0.0530(18) Uani 1 1 d . U . . .
H20 H 1.1069 0.2459 0.5714 0.064 Uiso 1 1 calc R . . . .
C21 C 1.0120(4) 0.2623(5) 0.5277(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 1.0064 0.3224 0.5564 0.065 Uiso 1 1 calc R . . . .
C22 C 0.9591(4) 0.2243(4) 0.4788(3) 0.0429(17) Uani 1 1 d . . . . .
H22 H 0.9178 0.2566 0.4746 0.052 Uiso 1 1 calc R . . . .
C23 C 1.0614(4) -0.2556(6) 0.2710(5) 0.072(2) Uani 1 1 d . U . . .
H23A H 1.0991 -0.3038 0.2786 0.086 Uiso 1 1 calc R . . . .
H23B H 1.0663 -0.2048 0.2317 0.086 Uiso 1 1 calc R . . . .
C24 C 1.0000 -0.3161(8) 0.2500 0.070(3) Uani 1 2 d S TU P . .
H24A H 0.9955 -0.3623 0.2920 0.083 Uiso 0.5 1 calc R . . . .
H24B H 1.0045 -0.3623 0.2080 0.083 Uiso 0.5 1 calc R . . . .


_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
Hg1 C3 2.090(6) 2_755 ?
Hg1 C3 2.090(6) . ?
P1 F1 1.564(5) . ?
P1 F2 1.599(4) . ?
P1 F3 1.595(5) . ?
P1 F4 1.598(4) . ?
P1 F5 1.589(4) . ?
P1 F6 1.574(5) . ?
N1 C2 1.492(7) . ?
N1 C3 1.352(6) . ?
N1 C5 1.380(7) . ?
N2 C3 1.341(7) . ?
N2 C4 1.379(7) . ?
N2 C6 1.472(7) . ?
O1 C8 1.433(7) . ?
O1 C9 1.364(7) . ?
O2 C11 1.214(7) . ?
O3 C18 1.218(8) . ?
O4 C13 1.351(9) . ?
O4 C23 1.418(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.527(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.340(8) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.539(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.411(8) . ?
C9 C22 1.414(8) . ?
C10 C11 1.487(8) . ?
C10 C19 1.413(8) . ?
C11 C12 1.511(8) . ?
C12 C13 1.410(9) . ?
C12 C17 1.394(9) . ?
C13 C14 1.411(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.355(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.417(10) . ?
C17 C18 1.478(10) . ?
C18 C19 1.470(10) . ?
C19 C20 1.412(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(9) . ?
C24 C23 1.491(9) 2_755 ?
C24 H24A 0.9900 . ?
C24 H24B 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
C3 Hg1 C3 167.0(3) 2_755 . ?
F1 P1 F2 89.1(3) . . ?
F1 P1 F3 178.3(3) . . ?
F1 P1 F4 89.3(3) . . ?
F1 P1 F5 90.1(3) . . ?
F1 P1 F6 92.3(3) . . ?
F3 P1 F2 92.0(3) . . ?
F3 P1 F4 89.6(3) . . ?
F4 P1 F2 178.1(3) . . ?
F5 P1 F2 89.3(2) . . ?
F5 P1 F3 88.7(3) . . ?
F5 P1 F4 89.7(2) . . ?
F6 P1 F2 91.2(3) . . ?
F6 P1 F3 88.9(3) . . ?
F6 P1 F4 89.9(3) . . ?
F6 P1 F5 177.6(3) . . ?
C3 N1 C2 124.1(5) . . ?
C3 N1 C5 108.4(5) . . ?
C5 N1 C2 127.5(5) . . ?
C3 N2 C4 108.2(5) . . ?
C3 N2 C6 127.6(5) . . ?
C4 N2 C6 124.3(5) . . ?
C9 O1 C8 121.3(4) . . ?
C13 O4 C23 119.7(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 112.6(5) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 Hg1 121.3(4) . . ?
N2 C3 Hg1 130.6(4) . . ?
N2 C3 N1 108.0(5) . . ?
N2 C4 H4 125.9 . . ?
C5 C4 N2 108.2(5) . . ?
C5 C4 H4 125.9 . . ?
N1 C5 H5 126.4 . . ?
C4 C5 N1 107.2(5) . . ?
C4 C5 H5 126.4 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C7 111.5(4) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 113.0(5) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
O1 C8 C7 106.6(4) . . ?
O1 C8 H8A 110.4 . . ?
O1 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O1 C9 C10 116.8(5) . . ?
O1 C9 C22 122.5(6) . . ?
C10 C9 C22 120.6(5) . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 C19 119.2(5) . . ?
C19 C10 C11 119.5(6) . . ?
O2 C11 C10 121.9(5) . . ?
O2 C11 C12 120.2(5) . . ?
C10 C11 C12 117.2(5) . . ?
C13 C12 C11 120.4(6) . . ?
C17 C12 C11 118.4(6) . . ?
C17 C12 C13 120.8(6) . . ?
O4 C13 C12 118.2(6) . . ?
O4 C13 C14 122.5(7) . . ?
C12 C13 C14 119.1(8) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(8) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 117.9 . . ?
C16 C15 C14 124.2(9) . . ?
C16 C15 H15 117.9 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C12 C17 C16 119.1(7) . . ?
C12 C17 C18 121.8(6) . . ?
C16 C17 C18 119.1(7) . . ?
O3 C18 C17 120.3(7) . . ?
O3 C18 C19 121.4(7) . . ?
C19 C18 C17 118.2(6) . . ?
C10 C19 C18 121.0(6) . . ?
C20 C19 C10 119.5(6) . . ?
C20 C19 C18 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(6) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 118.4 . . ?
C20 C21 C22 123.2(6) . . ?
C22 C21 H21 118.4 . . ?
C9 C22 H22 121.0 . . ?
C21 C22 C9 118.0(7) . . ?
C21 C22 H22 121.0 . . ?
O4 C23 H23A 110.4 . . ?
O4 C23 H23B 110.4 . . ?
O4 C23 C24 106.7(6) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C23 C24 C23 118.0(9) . 2_755 ?
C23 C24 H24A 107.8 2_755 . ?
C23 C24 H24A 107.8 . . ?
C23 C24 H24B 107.8 . . ?
C23 C24 H24B 107.8 2_755 . ?
H24A C24 H24B 107.2 . . ?

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
N2 C4 C5 N1 -0.4(7) . . . . ?
N2 C6 C7 C8 -66.8(6) . . . . ?
O1 C9 C10 C11 11.1(7) . . . . ?
O1 C9 C10 C19 -175.2(5) . . . . ?
O1 C9 C22 C21 176.0(5) . . . . ?
O2 C11 C12 C13 -24.7(8) . . . . ?
O2 C11 C12 C17 148.2(6) . . . . ?
O3 C18 C19 C10 177.4(6) . . . . ?
O3 C18 C19 C20 -1.8(10) . . . . ?
O4 C13 C14 C15 -174.9(7) . . . . ?
O4 C23 C24 C23 66.1(5) . . . 2_755 ?
C2 N1 C3 Hg1 0.6(7) . . . . ?
C2 N1 C3 N2 177.8(5) . . . . ?
C2 N1 C5 C4 -177.8(5) . . . . ?
C3 N1 C2 C1 177.2(5) . . . . ?
C3 N1 C5 C4 0.7(6) . . . . ?
C3 N2 C4 C5 -0.1(6) . . . . ?
C3 N2 C6 C7 106.6(6) . . . . ?
C4 N2 C3 Hg1 177.3(4) . . . . ?
C4 N2 C3 N1 0.5(6) . . . . ?
C4 N2 C6 C7 -72.2(6) . . . . ?
C5 N1 C2 C1 -4.6(8) . . . . ?
C5 N1 C3 Hg1 -177.9(4) . . . . ?
C5 N1 C3 N2 -0.8(6) . . . . ?
C6 N2 C3 Hg1 -1.7(8) . . . . ?
C6 N2 C3 N1 -178.4(5) . . . . ?
C6 N2 C4 C5 178.9(5) . . . . ?
C6 C7 C8 O1 -57.1(6) . . . . ?
C8 O1 C9 C10 -169.5(5) . . . . ?
C8 O1 C9 C22 14.2(8) . . . . ?
C9 O1 C8 C7 174.8(5) . . . . ?
C9 C10 C11 O2 22.5(8) . . . . ?
C9 C10 C11 C12 -166.6(5) . . . . ?
C9 C10 C19 C18 179.7(5) . . . . ?
C9 C10 C19 C20 -1.1(8) . . . . ?
C10 C9 C22 C21 -0.1(8) . . . . ?
C10 C11 C12 C13 164.2(5) . . . . ?
C10 C11 C12 C17 -22.8(8) . . . . ?
C10 C19 C20 C21 0.1(9) . . . . ?
C11 C10 C19 C18 -6.5(8) . . . . ?
C11 C10 C19 C20 172.7(5) . . . . ?
C11 C12 C13 O4 -15.6(9) . . . . ?
C11 C12 C13 C14 168.6(6) . . . . ?
C11 C12 C17 C16 -168.0(6) . . . . ?
C11 C12 C17 C18 12.9(9) . . . . ?
C12 C13 C14 C15 0.7(11) . . . . ?
C12 C17 C18 O3 179.2(6) . . . . ?
C12 C17 C18 C19 0.6(9) . . . . ?
C13 O4 C23 C24 168.8(6) . . . . ?
C13 C12 C17 C16 4.9(9) . . . . ?
C13 C12 C17 C18 -174.2(6) . . . . ?
C13 C14 C15 C16 2.2(12) . . . . ?
C14 C15 C16 C17 -1.5(12) . . . . ?
C15 C16 C17 C12 -2.1(10) . . . . ?
C15 C16 C17 C18 177.1(6) . . . . ?
C16 C17 C18 O3 0.1(10) . . . . ?
C16 C17 C18 C19 -178.5(6) . . . . ?
C17 C12 C13 O4 171.6(6) . . . . ?
C17 C12 C13 C14 -4.2(9) . . . . ?
C17 C18 C19 C10 -4.0(9) . . . . ?
C17 C18 C19 C20 176.8(6) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
C19 C10 C11 O2 -151.2(6) . . . . ?
C19 C10 C11 C12 19.7(7) . . . . ?
C19 C20 C21 C22 1.0(10) . . . . ?
C20 C21 C22 C9 -1.0(9) . . . . ?
C22 C9 C10 C11 -172.6(5) . . . . ?
C22 C9 C10 C19 1.2(8) . . . . ?
C23 O4 C13 C12 142.8(6) . . . . ?
C23 O4 C13 C14 -41.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
