# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CCDC1487976
_database_code_depnum_ccdc_archive 'CCDC 1487976'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-09-21 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         'C30 H48 N4 O2'
_chemical_formula_sum            'C30 H48 N4 O2'
_chemical_formula_weight         496.72

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.402(3)
_cell_length_b                   11.1432(19)
_cell_length_c                   17.153(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.045(2)
_cell_angle_gamma                90
_cell_volume                     2942.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6054
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20016
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5403
_reflns_number_gt                3992
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0900P)²+1.0959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5403
_refine_ls_number_parameters     354
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
C1 C 0.22883(13) 0.8643(2) -0.01464(12) 0.0460(5) Uani 1 1 d . . . . .
C2 C 0.17134(14) 0.9437(2) -0.05342(12) 0.0478(5) Uani 1 1 d . . . . .
C3 C 0.08501(15) 0.9112(2) -0.06170(13) 0.0548(6) Uani 1 1 d . . . . .
H3 H 0.0465 0.9645 -0.0864 0.066 Uiso 1 1 calc R U . . .
C4 C 0.05309(15) 0.8037(2) -0.03510(13) 0.0553(6) Uani 1 1 d . . . . .
C5 C 0.11244(14) 0.7275(2) 0.00233(13) 0.0524(6) Uani 1 1 d . . . . .
H5 H 0.0928 0.6540 0.0204 0.063 Uiso 1 1 calc R U . . .
C6 C 0.19946(14) 0.7557(2) 0.01401(12) 0.0460(5) Uani 1 1 d . . . . .
C7 C -0.04273(17) 0.7759(3) -0.0447(2) 0.0804(9) Uani 1 1 d . . . . .
H7A H -0.0730 0.8249 -0.0076 0.096 Uiso 1 1 calc R U . . .
H7B H -0.0620 0.8018 -0.0965 0.096 Uiso 1 1 calc R U . . .
C8 C -0.0712(2) 0.6513(3) -0.0348(2) 0.0981(11) Uani 1 1 d . . . . .
H8A H -0.0411 0.6004 -0.0700 0.147 Uiso 1 1 calc R U . . .
H8B H -0.1326 0.6458 -0.0458 0.147 Uiso 1 1 calc R U . . .
H8C H -0.0584 0.6262 0.0179 0.147 Uiso 1 1 calc R U . . .
C9 C 0.26155(15) 0.6731(2) 0.05742(13) 0.0524(5) Uani 1 1 d . . . . .
H9A H 0.2315 0.5996 0.0703 0.063 Uiso 1 1 calc R U . . .
H9B H 0.3088 0.6525 0.0240 0.063 Uiso 1 1 calc R U . . .
C10 C 0.34887(14) 0.64349(19) 0.17627(13) 0.0504(5) Uani 1 1 d . . . . .
H10A H 0.3955 0.6136 0.1451 0.060 Uiso 1 1 calc R U . . .
H10B H 0.3124 0.5757 0.1888 0.060 Uiso 1 1 calc R U . . .
C11 C 0.38835(14) 0.6947(2) 0.25220(13) 0.0501(5) Uani 1 1 d . . . . .
C12 C 0.43188(19) 0.5907(3) 0.29591(17) 0.0750(8) Uani 1 1 d . . . . .
H12A H 0.4594 0.6198 0.3433 0.112 Uiso 1 1 calc R U . . .
H12B H 0.4748 0.5550 0.2639 0.112 Uiso 1 1 calc R U . . .
H12C H 0.3890 0.5317 0.3080 0.112 Uiso 1 1 calc R U . . .
C13 C 0.45659(15) 0.7904(2) 0.23615(17) 0.0666(7) Uani 1 1 d . . . . .
H13A H 0.4317 0.8502 0.2018 0.100 Uiso 1 1 calc R U . . .
H13B H 0.5053 0.7538 0.2122 0.100 Uiso 1 1 calc R U . . .
H13C H 0.4755 0.8274 0.2844 0.100 Uiso 1 1 calc R U . . .
C14 C 0.31902(15) 0.7461(2) 0.30401(13) 0.0530(6) Uani 1 1 d . . . . .
H14A H 0.2740 0.6864 0.3101 0.064 Uiso 1 1 calc R U . . .
H14B H 0.3450 0.7623 0.3553 0.064 Uiso 1 1 calc R U . . .
C15 C 0.21995(15) 0.9128(2) 0.32697(13) 0.0537(6) Uani 1 1 d . . . . .
H15A H 0.2494 0.9244 0.3773 0.064 Uiso 1 1 calc R U . . .
H15B H 0.1706 0.8605 0.3343 0.064 Uiso 1 1 calc R U . . .
C16 C 0.18834(14) 1.0325(2) 0.29584(12) 0.0472(5) Uani 1 1 d . . . . .
C17 C 0.10442(15) 1.0712(2) 0.30763(14) 0.0583(6) Uani 1 1 d . . . . .
H17 H 0.0667 1.0204 0.3330 0.070 Uiso 1 1 calc R U . . .
C18 C 0.07458(16) 1.1826(2) 0.28310(15) 0.0627(7) Uani 1 1 d D . . . .
C19 C 0.13181(16) 1.2546(2) 0.24420(13) 0.0561(6) Uani 1 1 d . . . . .
H19 H 0.1131 1.3299 0.2273 0.067 Uiso 1 1 calc R U . . .
C20 C 0.21589(14) 1.21931(19) 0.22933(12) 0.0469(5) Uani 1 1 d . . . . .
C21 C 0.24444(13) 1.10796(19) 0.25656(11) 0.0448(5) Uani 1 1 d . . . . .
C24 C 0.27525(16) 1.2983(2) 0.18484(13) 0.0529(6) Uani 1 1 d . . . . .
H24A H 0.2462 1.3738 0.1733 0.064 Uiso 1 1 calc R U . . .
H24B H 0.3268 1.3155 0.2171 0.064 Uiso 1 1 calc R U . . .
C25 C 0.34983(16) 1.3260(2) 0.06448(13) 0.0574(6) Uani 1 1 d . . . . .
H25A H 0.4001 1.3538 0.0951 0.069 Uiso 1 1 calc R U . . .
H25B H 0.3136 1.3953 0.0528 0.069 Uiso 1 1 calc R U . . .
C26 C 0.38099(15) 1.2745(2) -0.01227(13) 0.0554(6) Uani 1 1 d . . . . .
C27 C 0.4196(2) 1.3808(3) -0.05696(17) 0.0807(9) Uani 1 1 d . . . . .
H27A H 0.4314 1.3561 -0.1092 0.121 Uiso 1 1 calc R U . . .
H27B H 0.4726 1.4064 -0.0309 0.121 Uiso 1 1 calc R U . . .
H27C H 0.3788 1.4460 -0.0587 0.121 Uiso 1 1 calc R U . . .
C28 C 0.45047(17) 1.1790(3) 0.00195(17) 0.0783(8) Uani 1 1 d . . . . .
H28A H 0.4281 1.1167 0.0343 0.117 Uiso 1 1 calc R U . . .
H28B H 0.5005 1.2146 0.0276 0.117 Uiso 1 1 calc R U . . .
H28C H 0.4666 1.1456 -0.0470 0.117 Uiso 1 1 calc R U . . .
C29 C 0.30633(16) 1.2250(2) -0.06297(13) 0.0569(6) Uani 1 1 d . . . . .
H29A H 0.2614 1.2857 -0.0681 0.068 Uiso 1 1 calc R U . . .
H29B H 0.3271 1.2090 -0.1147 0.068 Uiso 1 1 calc R U . . .
C30 C 0.20456(15) 1.0587(2) -0.08663(13) 0.0558(6) Uani 1 1 d . . . . .
H30A H 0.2314 1.0425 -0.1358 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1564 1.1132 -0.0966 0.067 Uiso 1 1 calc R U . . .
C22A C -0.0167(3) 1.2260(5) 0.3006(2) 0.0848(14) Uani 0.85 1 d . . P A 1
H22A H -0.0176 1.2487 0.3552 0.102 Uiso 0.85 1 calc R U P A 1
H22B H -0.0290 1.2974 0.2699 0.102 Uiso 0.85 1 calc R U P A 1
C23A C -0.0858(2) 1.1392(5) 0.2849(2) 0.1010(13) Uani 0.85 1 d . . P A 1
H23A H -0.1406 1.1739 0.2975 0.151 Uiso 0.85 1 calc R U P A 1
H23B H -0.0870 1.1176 0.2306 0.151 Uiso 0.85 1 calc R U P A 1
H23C H -0.0755 1.0688 0.3161 0.151 Uiso 0.85 1 calc R U P A 1
C22B C -0.0202(10) 1.215(4) 0.2701(16) 0.0848(14) Uani 0.15 1 d D . P A 2
H22C H -0.0320 1.2307 0.2151 0.102 Uiso 0.15 1 calc R U P A 2
H22D H -0.0562 1.1482 0.2853 0.102 Uiso 0.15 1 calc R U P A 2
C23B C -0.0429(13) 1.324(3) 0.3166(14) 0.1010(13) Uani 0.15 1 d . . P A 2
H23D H -0.1032 1.3431 0.3074 0.151 Uiso 0.15 1 calc R U P A 2
H23E H -0.0320 1.3083 0.3710 0.151 Uiso 0.15 1 calc R U P A 2
H23F H -0.0079 1.3906 0.3010 0.151 Uiso 0.15 1 calc R U P A 2
N1 N 0.29725(12) 0.72810(17) 0.12924(11) 0.0475(4) Uani 1 1 d . . . . .
N2 N 0.27925(12) 0.85622(16) 0.27361(11) 0.0460(4) Uani 1 1 d . . . . .
N3 N 0.30118(13) 1.24318(18) 0.11192(10) 0.0515(5) Uani 1 1 d . . . . .
N4 N 0.26822(13) 1.11524(17) -0.03267(11) 0.0510(5) Uani 1 1 d . . . . .
O1 O 0.31512(9) 0.89083(14) -0.00499(10) 0.0551(4) Uani 1 1 d . . . . .
H1 H 0.3223 0.9632 -0.0105 0.083 Uiso 1 1 calc R U . . .
O2 O 0.32827(9) 1.07608(14) 0.24417(10) 0.0548(4) Uani 1 1 d . . . . .
H2 H 0.3352 1.0050 0.2550 0.082 Uiso 1 1 calc R U . . .
H1A H 0.3260(15) 0.790(2) 0.1156(13) 0.055(7) Uiso 1 1 d . . . . .
H2A H 0.2551(14) 0.846(2) 0.2304(14) 0.050(7) Uiso 1 1 d . . . . .
H3A H 0.3310(16) 1.177(2) 0.1215(14) 0.060(7) Uiso 1 1 d . . . . .
H4A H 0.2434(15) 1.129(2) 0.0100(15) 0.057(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.366(2) . ?
C1 C6 1.389(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.380(3) . ?
C2 C30 1.500(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 C7 1.511(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C9 1.505(3) . ?
C7 C8 1.468(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.465(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.458(3) . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.523(3) . ?
C11 C14 1.525(3) . ?
C11 C13 1.530(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N2 1.459(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.459(3) . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.384(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 C22B 1.513(10) . ?
C18 C22A 1.527(4) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(3) . ?
C20 C24 1.498(3) . ?
C21 O2 1.363(2) . ?
C24 N3 1.462(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N3 1.456(3) . ?
C25 C26 1.529(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.520(3) . ?
C26 C28 1.522(4) . ?
C26 C27 1.541(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N4 1.460(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N4 1.466(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C22A C23A 1.457(7) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22B C23B 1.50(4) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
N1 H1A 0.85(2) . ?
N2 H2A 0.83(2) . ?
N3 H3A 0.88(3) . ?
N4 H4A 0.85(2) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 118.26(19) . . ?
O1 C1 C2 121.1(2) . . ?
C6 C1 C2 120.63(19) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C30 121.7(2) . . ?
C1 C2 C30 120.04(19) . . ?
C4 C3 C2 123.2(2) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C7 120.0(2) . . ?
C5 C4 C7 123.3(2) . . ?
C6 C5 C4 123.1(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C9 121.9(2) . . ?
C1 C6 C9 119.92(19) . . ?
C8 C7 C4 118.4(3) . . ?
C8 C7 H7A 107.7 . . ?
C4 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C4 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 111.93(17) . . ?
N1 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 115.01(18) . . ?
N1 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C14 107.7(2) . . ?
C12 C11 C10 106.89(19) . . ?
C14 C11 C10 111.80(18) . . ?
C12 C11 C13 109.0(2) . . ?
C14 C11 C13 110.01(19) . . ?
C10 C11 C13 111.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C11 113.69(18) . . ?
N2 C14 H14A 108.8 . . ?
C11 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 111.15(17) . . ?
N2 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N2 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 C15 121.0(2) . . ?
C21 C16 C15 120.34(19) . . ?
C18 C17 C16 122.5(2) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 117.2(2) . . ?
C19 C18 C22B 114.7(15) . . ?
C17 C18 C22B 124.6(16) . . ?
C19 C18 C22A 121.3(3) . . ?
C17 C18 C22A 121.5(3) . . ?
C18 C19 C20 122.7(2) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C24 121.2(2) . . ?
C21 C20 C24 120.2(2) . . ?
O2 C21 C20 118.02(19) . . ?
O2 C21 C16 121.61(19) . . ?
C20 C21 C16 120.4(2) . . ?
N3 C24 C20 112.31(17) . . ?
N3 C24 H24A 109.1 . . ?
C20 C24 H24A 109.1 . . ?
N3 C24 H24B 109.1 . . ?
C20 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N3 C25 C26 115.26(19) . . ?
N3 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C29 C26 C28 110.6(2) . . ?
C29 C26 C25 112.00(19) . . ?
C28 C26 C25 111.4(2) . . ?
C29 C26 C27 107.0(2) . . ?
C28 C26 C27 109.6(2) . . ?
C25 C26 C27 106.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C26 113.94(19) . . ?
N4 C29 H29A 108.8 . . ?
C26 C29 H29A 108.8 . . ?
N4 C29 H29B 108.8 . . ?
C26 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N4 C30 C2 110.91(18) . . ?
N4 C30 H30A 109.5 . . ?
C2 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
C2 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C23A C22A C18 115.2(4) . . ?
C23A C22A H22A 108.5 . . ?
C18 C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
C18 C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C23B C22B C18 111(2) . . ?
C23B C22B H22C 109.5 . . ?
C18 C22B H22C 109.5 . . ?
C23B C22B H22D 109.5 . . ?
C18 C22B H22D 109.5 . . ?
H22C C22B H22D 108.0 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C10 N1 C9 112.07(17) . . ?
C10 N1 H1A 113.1(16) . . ?
C9 N1 H1A 106.8(16) . . ?
C14 N2 C15 113.79(17) . . ?
C14 N2 H2A 112.1(17) . . ?
C15 N2 H2A 110.5(16) . . ?
C25 N3 C24 111.95(18) . . ?
C25 N3 H3A 111.0(16) . . ?
C24 N3 H3A 110.4(16) . . ?
C29 N4 C30 113.78(18) . . ?
C29 N4 H4A 110.5(17) . . ?
C30 N4 H4A 108.1(16) . . ?
C1 O1 H1 109.5 . . ?
C21 O2 H2 109.5 . . ?

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_CCDC1487977
_database_code_depnum_ccdc_archive 'CCDC 1487977'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-09-21 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         'C30 H46 Cl2 N4 O2 Zn2, 2(C H4 O)'
_chemical_formula_sum            'C32 H54 Cl2 N4 O4 Zn2'
_chemical_formula_weight         760.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0099(17)
_cell_length_b                   9.963(2)
_cell_length_c                   12.498(3)
_cell_angle_alpha                70.153(9)
_cell_angle_beta                 73.594(9)
_cell_angle_gamma                73.815(9)
_cell_volume                     881.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3920
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9982
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3775
_reflns_number_gt                3227
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3775
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3860(3) 0.2802(2) 0.6698(2) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.3453(3) 0.1659(3) 0.6471(2) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.3106(4) 0.0413(3) 0.7374(3) 0.0387(6) Uani 1 1 d . . . . .
H3 H 0.2826 -0.0329 0.7206 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3165(4) 0.0246(3) 0.8505(3) 0.0383(6) Uani 1 1 d . . . . .
C5 C 0.3523(4) 0.1394(3) 0.8730(2) 0.0378(6) Uani 1 1 d . . . . .
H5 H 0.3538 0.1318 0.9490 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3859(3) 0.2657(3) 0.7862(2) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.2843(5) -0.1145(3) 0.9466(3) 0.0545(8) Uani 1 1 d . . . . .
H7A H 0.3935 -0.1874 0.9437 0.065 Uiso 1 1 calc R U . . .
H7B H 0.2559 -0.0943 1.0211 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1364(6) -0.1775(4) 0.9401(4) 0.0682(10) Uani 1 1 d . . . . .
H8A H 0.0328 -0.1017 0.9294 0.102 Uiso 1 1 calc R U . . .
H8B H 0.1083 -0.2522 1.0110 0.102 Uiso 1 1 calc R U . . .
H8C H 0.1746 -0.2186 0.8758 0.102 Uiso 1 1 calc R U . . .
C9 C 0.4115(3) 0.3873(3) 0.8212(2) 0.0340(6) Uani 1 1 d . . . . .
H9A H 0.3085 0.4662 0.8130 0.041 Uiso 1 1 calc R U . . .
H9B H 0.4186 0.3526 0.9026 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6268(3) 0.5200(3) 0.8169(2) 0.0365(6) Uani 1 1 d . . . . .
H10A H 0.6481 0.4509 0.8904 0.044 Uiso 1 1 calc R U . . .
H10B H 0.5280 0.5971 0.8343 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7924(3) 0.5863(3) 0.7547(2) 0.0349(6) Uani 1 1 d . . . . .
C12 C 0.8409(4) 0.6374(4) 0.8433(3) 0.0508(8) Uani 1 1 d . . . . .
H12A H 0.9463 0.6772 0.8081 0.076 Uiso 1 1 calc R U . . .
H12B H 0.8618 0.5561 0.9099 0.076 Uiso 1 1 calc R U . . .
H12C H 0.7448 0.7108 0.8672 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9498(4) 0.4738(3) 0.7145(3) 0.0480(7) Uani 1 1 d . . . . .
H13A H 0.9172 0.4334 0.6656 0.072 Uiso 1 1 calc R U . . .
H13B H 0.9824 0.3974 0.7811 0.072 Uiso 1 1 calc R U . . .
H13C H 1.0488 0.5199 0.6718 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2445(4) 0.2788(3) 0.3456(2) 0.0353(6) Uani 1 1 d . . . . .
H14A H 0.1429 0.2321 0.3728 0.042 Uiso 1 1 calc R U . . .
H14B H 0.3459 0.2112 0.3164 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3393(4) 0.1630(3) 0.5276(2) 0.0350(6) Uani 1 1 d . . . . .
H15A H 0.4571 0.1197 0.4920 0.042 Uiso 1 1 calc R U . . .
H15B H 0.2601 0.0997 0.5375 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1406(7) 0.9064(6) 0.3310(5) 0.1078(19) Uani 1 1 d . . . . .
H16A H 0.0570 0.9702 0.3732 0.162 Uiso 1 1 calc R U . . .
H16B H 0.1066 0.9215 0.2594 0.162 Uiso 1 1 calc R U . . .
H16C H 0.2570 0.9268 0.3145 0.162 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26553(8) 0.74079(7) 0.63000(7) 0.04258(19) Uani 1 1 d . . . . .
H1 H 0.662(5) 0.378(4) 0.740(3) 0.053(10) Uiso 1 1 d . . . . .
H2A H 0.180(4) 0.353(4) 0.482(3) 0.047(9) Uiso 1 1 d . . . . .
N1 N 0.5739(3) 0.4449(2) 0.75143(19) 0.0297(5) Uani 1 1 d . . . . .
N2 N 0.2810(3) 0.3051(2) 0.4467(2) 0.0299(4) Uani 1 1 d . . . . .
O1 O 0.4259(2) 0.40059(18) 0.58475(15) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.1425(5) 0.7586(4) 0.3994(4) 0.0924(10) Uani 1 1 d . . . . .
H2 H 0.1751 0.7449 0.4595 0.139 Uiso 1 1 calc R U . . .
Zn1 Zn 0.52000(3) 0.57324(3) 0.58867(2) 0.02897(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.351(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.399(4) . ?
C2 C15 1.518(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C7 1.525(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C9 1.501(4) . ?
C7 C8 1.520(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.489(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.482(3) . ?
C10 C11 1.536(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.519(4) 2_666 ?
C11 C13 1.528(4) . ?
C11 C12 1.541(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N2 1.492(3) . ?
C14 C11 1.519(4) 2_666 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.474(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O2 1.428(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cl1 Zn1 2.3026(8) . ?
N1 Zn1 2.093(2) . ?
N1 H1 0.84(4) . ?
N2 Zn1 2.126(2) 2_666 ?
N2 H2A 0.90(3) . ?
O1 Zn1 2.0254(19) 2_666 ?
O1 Zn1 2.0811(16) . ?
O2 H2 0.8200 . ?
Zn1 O1 2.0254(19) 2_666 ?
Zn1 N2 2.126(2) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 122.3(2) . . ?
O1 C1 C6 120.1(2) . . ?
C2 C1 C6 117.6(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C15 114.9(2) . . ?
C1 C2 C15 124.7(2) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.3(2) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 121.5(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C9 117.9(2) . . ?
C1 C6 C9 121.7(2) . . ?
C8 C7 C4 114.7(3) . . ?
C8 C7 H7A 108.6 . . ?
C4 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C4 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 113.4(2) . . ?
N1 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C11 115.3(2) . . ?
N1 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C14 C11 C13 111.3(2) 2_666 . ?
C14 C11 C10 112.0(2) 2_666 . ?
C13 C11 C10 111.5(2) . . ?
C14 C11 C12 106.3(2) 2_666 . ?
C13 C11 C12 108.5(2) . . ?
C10 C11 C12 107.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C11 115.4(2) . 2_666 ?
N2 C14 H14A 108.4 . . ?
C11 C14 H14A 108.4 2_666 . ?
N2 C14 H14B 108.4 . . ?
C11 C14 H14B 108.4 2_666 . ?
H14A C14 H14B 107.5 . . ?
N2 C15 C2 115.9(2) . . ?
N2 C15 H15A 108.3 . . ?
C2 C15 H15A 108.3 . . ?
N2 C15 H15B 108.3 . . ?
C2 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 N1 C9 109.6(2) . . ?
C10 N1 Zn1 115.48(16) . . ?
C9 N1 Zn1 107.25(15) . . ?
C10 N1 H1 105(2) . . ?
C9 N1 H1 112(2) . . ?
Zn1 N1 H1 107(2) . . ?
C15 N2 C14 108.4(2) . . ?
C15 N2 Zn1 106.01(15) . 2_666 ?
C14 N2 Zn1 117.25(17) . 2_666 ?
C15 N2 H2A 110(2) . . ?
C14 N2 H2A 108(2) . . ?
Zn1 N2 H2A 107(2) 2_666 . ?
C1 O1 Zn1 126.31(15) . 2_666 ?
C1 O1 Zn1 130.70(16) . . ?
Zn1 O1 Zn1 100.73(7) 2_666 . ?
C16 O2 H2 109.5 . . ?
O1 Zn1 O1 79.27(7) 2_666 . ?
O1 Zn1 N1 147.42(8) 2_666 . ?
O1 Zn1 N1 86.98(7) . . ?
O1 Zn1 N2 86.45(8) 2_666 2_666 ?
O1 Zn1 N2 153.91(8) . 2_666 ?
N1 Zn1 N2 93.75(8) . 2_666 ?
O1 Zn1 Cl1 107.29(6) 2_666 . ?
O1 Zn1 Cl1 103.82(5) . . ?
N1 Zn1 Cl1 104.61(6) . . ?
N2 Zn1 Cl1 101.22(6) 2_666 . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_CCDC1487978
_database_code_depnum_ccdc_archive 'CCDC 1487978'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-09-21 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         'C30 H52 Cd2 N4 O5, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C30 H60 Cd2 N6 O15'
_chemical_formula_weight         969.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   16.256(2)
_cell_length_b                   17.197(2)
_cell_length_c                   7.1761(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2006.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7244
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.87

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.131
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32699
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5621
_reflns_number_gt                4486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.1674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5621
_refine_ls_number_parameters     272
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16751(17) 0.5024(3) 0.9635(4) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.2066(2) 0.4327(2) 0.9162(7) 0.0300(10) Uani 1 1 d . . . . .
C3 C 0.2755(2) 0.4348(3) 0.7999(8) 0.0407(13) Uani 1 1 d . . . . .
H3 H 0.3005 0.3882 0.7668 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3080(2) 0.5039(4) 0.7318(5) 0.0421(9) Uani 1 1 d . . . . .
C5 C 0.2721(2) 0.5715(3) 0.7891(8) 0.0380(12) Uani 1 1 d . . . . .
H5 H 0.2943 0.6184 0.7488 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2032(2) 0.5733(3) 0.9058(8) 0.0335(11) Uani 1 1 d . . . . .
C7 C 0.3794(2) 0.5049(6) 0.5944(6) 0.0635(13) Uani 1 1 d . . . . .
H7A H 0.4081 0.5542 0.6049 0.076 Uiso 1 1 calc R U . . .
H7B H 0.4179 0.4640 0.6272 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3525(4) 0.4937(7) 0.3962(7) 0.094(2) Uani 1 1 d . . . . .
H8A H 0.3167 0.4495 0.3884 0.141 Uiso 1 1 calc R U . . .
H8B H 0.3999 0.4854 0.3188 0.141 Uiso 1 1 calc R U . . .
H8C H 0.3237 0.5393 0.3545 0.141 Uiso 1 1 calc R U . . .
C9 C 0.1733(2) 0.6502(2) 0.9811(16) 0.0360(14) Uani 1 1 d . . . . .
H9A H 0.1664 0.6456 1.1149 0.043 Uiso 1 1 calc R U . . .
H9B H 0.2152 0.6893 0.9585 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0743(2) 0.7569(2) 0.9660(10) 0.0398(14) Uani 1 1 d . . . . .
H10A H 0.1190 0.7912 0.9306 0.048 Uiso 1 1 calc R U . . .
H10B H 0.0726 0.7555 1.1011 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0068(3) 0.79266(19) 0.8957(5) 0.0397(8) Uani 1 1 d . . . . .
C12 C -0.0057(3) 0.8763(2) 0.9741(7) 0.0589(11) Uani 1 1 d . . . . .
H12A H -0.0545 0.9032 0.9347 0.088 Uiso 1 1 calc R U . . .
H12B H 0.0419 0.9032 0.9285 0.088 Uiso 1 1 calc R U . . .
H12C H -0.0041 0.8744 1.1077 0.088 Uiso 1 1 calc R U . . .
C13 C -0.0080(4) 0.7954(2) 0.6819(5) 0.0548(11) Uani 1 1 d . . . . .
H13A H -0.0108 0.7435 0.6335 0.082 Uiso 1 1 calc R U . . .
H13B H 0.0412 0.8202 0.6377 0.082 Uiso 1 1 calc R U . . .
H13C H -0.0551 0.8244 0.6408 0.082 Uiso 1 1 calc R U . . .
C14 C -0.0842(2) 0.7549(2) 0.9733(11) 0.0380(13) Uani 1 1 d . . . . .
H14A H -0.0800 0.7541 1.1081 0.046 Uiso 1 1 calc R U . . .
H14B H -0.1308 0.7875 0.9415 0.046 Uiso 1 1 calc R U . . .
C15 C -0.1801(2) 0.6447(2) 0.9904(16) 0.0362(11) Uani 1 1 d . . . . .
H15A H -0.2233 0.6823 0.9666 0.043 Uiso 1 1 calc R U . . .
H15B H -0.1733 0.6407 1.1243 0.043 Uiso 1 1 calc R U . . .
Cd1 Cd -0.00166(2) 0.59093(2) 0.98967(3) 0.03193(9) Uani 1 1 d . . . . .
N1 N 0.0940(2) 0.67729(19) 0.8975(7) 0.0337(9) Uani 1 1 d . . . . .
H1 H 0.0981 0.6774 0.7613 0.040 Uiso 1 1 calc R U . . .
N2 N -0.10221(19) 0.67399(18) 0.9083(6) 0.0294(9) Uani 1 1 d . . . . .
H2 H -0.1074 0.6742 0.7723 0.035 Uiso 1 1 calc R U . . .
N3 N 0.2926(2) 0.2195(2) 0.5175(5) 0.0547(10) Uani 1 1 d . . . . .
O1 O 0.09749(12) 0.5017(2) 1.0688(3) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.0012(3) 0.63768(18) 1.2942(3) 0.0520(7) Uani 1 1 d D . . . .
O3 O 0.0000 0.5000 0.7086(4) 0.0376(7) Uani 1 2 d DS T P . .
O4 O 0.35207(19) 0.17242(19) 0.5098(13) 0.0563(9) Uani 1 1 d . . . . .
O5 O 0.2406(3) 0.2125(4) 0.6335(9) 0.131(2) Uani 1 1 d . . . . .
O6 O 0.2822(3) 0.2675(3) 0.3974(9) 0.0978(16) Uani 1 1 d . . . . .
O7 O 0.1368(2) 0.3499(2) 0.4991(11) 0.0477(8) Uani 1 1 d D . . . .
O8 O 0.87123(19) 0.4930(3) 0.4534(4) 0.0475(7) Uani 1 1 d D . . . .
H3W H 0.0383(15) 0.498(4) 0.642(4) 0.045(10) Uiso 1 1 d D . . . .
H2WA H -0.038(2) 0.642(3) 1.361(6) 0.044(15) Uiso 1 1 d D . . . .
H2WB H 0.041(3) 0.651(4) 1.353(9) 0.10(3) Uiso 1 1 d D . . . .
H8WA H 0.885(3) 0.486(4) 0.346(3) 0.077(18) Uiso 1 1 d D . . . .
H8WB H 0.843(3) 0.457(2) 0.484(9) 0.09(2) Uiso 1 1 d D . . . .
H7WA H 0.1793(18) 0.328(3) 0.487(11) 0.069(18) Uiso 1 1 d D . . . .
H7WB H 0.150(3) 0.3944(11) 0.500(8) 0.056(17) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.366(3) . ?
C1 C2 1.400(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.397(6) . ?
C2 C15 1.497(7) 4_565 ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(7) . ?
C4 C7 1.524(5) . ?
C5 C6 1.398(6) . ?
C5 H5 0.9300 . ?
C6 C9 1.510(7) . ?
C7 C8 1.501(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.497(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.489(6) . ?
C10 C11 1.540(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.522(7) . ?
C11 C13 1.535(5) . ?
C11 C12 1.544(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N2 1.496(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.484(6) . ?
C15 C2 1.497(7) 4_565 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
Cd1 N2 2.248(3) . ?
Cd1 N1 2.249(3) . ?
Cd1 O1 2.296(3) . ?
Cd1 O1 2.300(3) 4_565 ?
Cd1 O2 2.329(2) . ?
Cd1 O3 2.552(2) . ?
Cd1 Cd1 3.1281(6) 4_565 ?
N1 H1 0.9800 . ?
N2 H2 0.9800 . ?
N3 O5 1.193(6) . ?
N3 O6 1.206(6) . ?
N3 O4 1.262(4) . ?
O1 Cd1 2.300(3) 4_565 ?
O2 H2WA 0.794(13) . ?
O2 H2WB 0.802(14) . ?
O3 Cd1 2.552(2) 4_565 ?
O3 H3W 0.786(13) . ?
O7 H7WA 0.795(13) . ?
O7 H7WB 0.796(13) . ?
O8 H8WA 0.811(13) . ?
O8 H8WB 0.803(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 120.3(4) . . ?
O1 C1 C6 120.8(4) . . ?
C2 C1 C6 118.8(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 C15 117.8(4) . 4_565 ?
C1 C2 C15 123.0(4) . 4_565 ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C7 120.8(6) . . ?
C3 C4 C7 121.8(6) . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C9 119.4(4) . . ?
C1 C6 C9 121.2(5) . . ?
C8 C7 C4 112.9(4) . . ?
C8 C7 H7A 109.0 . . ?
C4 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 114.0(6) . . ?
N1 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 C11 116.3(4) . . ?
N1 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
N1 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C14 C11 C13 111.6(5) . . ?
C14 C11 C10 114.7(3) . . ?
C13 C11 C10 110.5(5) . . ?
C14 C11 C12 105.9(4) . . ?
C13 C11 C12 109.6(3) . . ?
C10 C11 C12 104.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C11 116.4(4) . . ?
N2 C14 H14A 108.2 . . ?
C11 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
C11 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
N2 C15 C2 114.0(6) . 4_565 ?
N2 C15 H15A 108.8 . . ?
C2 C15 H15A 108.8 4_565 . ?
N2 C15 H15B 108.8 . . ?
C2 C15 H15B 108.8 4_565 . ?
H15A C15 H15B 107.6 . . ?
N2 Cd1 N1 90.38(10) . . ?
N2 Cd1 O1 177.53(11) . . ?
N1 Cd1 O1 91.64(11) . . ?
N2 Cd1 O1 90.68(11) . 4_565 ?
N1 Cd1 O1 176.62(13) . 4_565 ?
O1 Cd1 O1 87.22(8) . 4_565 ?
N2 Cd1 O2 92.23(14) . . ?
N1 Cd1 O2 91.96(15) . . ?
O1 Cd1 O2 89.12(11) . . ?
O1 Cd1 O2 91.21(11) 4_565 . ?
N2 Cd1 O3 101.06(10) . . ?
N1 Cd1 O3 99.50(12) . . ?
O1 Cd1 O3 77.21(7) . . ?
O1 Cd1 O3 77.15(6) 4_565 . ?
O2 Cd1 O3 162.32(9) . . ?
N2 Cd1 Cd1 130.38(8) . 4_565 ?
N1 Cd1 Cd1 130.41(9) . 4_565 ?
O1 Cd1 Cd1 47.16(7) . 4_565 ?
O1 Cd1 Cd1 47.06(7) 4_565 4_565 ?
O2 Cd1 Cd1 110.17(8) . 4_565 ?
O3 Cd1 Cd1 52.21(4) . 4_565 ?
C10 N1 C9 109.8(4) . . ?
C10 N1 Cd1 111.2(3) . . ?
C9 N1 Cd1 105.8(3) . . ?
C10 N1 H1 110.0 . . ?
C9 N1 H1 110.0 . . ?
Cd1 N1 H1 110.0 . . ?
C15 N2 C14 111.0(4) . . ?
C15 N2 Cd1 107.6(3) . . ?
C14 N2 Cd1 111.6(2) . . ?
C15 N2 H2 108.9 . . ?
C14 N2 H2 108.9 . . ?
Cd1 N2 H2 108.9 . . ?
O5 N3 O6 117.9(4) . . ?
O5 N3 O4 120.6(6) . . ?
O6 N3 O4 121.0(5) . . ?
C1 O1 Cd1 116.3(2) . . ?
C1 O1 Cd1 115.7(2) . 4_565 ?
Cd1 O1 Cd1 85.79(7) . 4_565 ?
Cd1 O2 H2WA 125(4) . . ?
Cd1 O2 H2WB 127(6) . . ?
H2WA O2 H2WB 107(5) . . ?
Cd1 O3 Cd1 75.59(8) . 4_565 ?
Cd1 O3 H3W 121(4) . . ?
Cd1 O3 H3W 117(4) 4_565 . ?
H7WA O7 H7WB 103(5) . . ?
H8WA O8 H8WB 107(6) . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_CCDC1487979
_database_code_depnum_ccdc_archive 'CCDC 1487979'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-09-21 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         'C30 H46 Cl2 Hg2 N4 O2'
_chemical_formula_sum            'C30 H46 Cl2 Hg2 N4 O2'
_chemical_formula_weight         966.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2137(9)
_cell_length_b                   12.1962(10)
_cell_length_c                   12.5682(11)
_cell_angle_alpha                92.415(4)
_cell_angle_beta                 99.929(4)
_cell_angle_gamma                106.487(4)
_cell_volume                     1616.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5553
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    9.688
_shelx_estimated_absorpt_T_min   0.224
_shelx_estimated_absorpt_T_max   0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17190
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6595
_reflns_number_gt                5372
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)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         6595
_refine_ls_number_parameters     362
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.4990(7) 0.7479(4) 0.1621(4) 0.073(3) Uani 1 1 d DG . . . .
C19 C 0.4330(6) 0.6473(4) 0.0960(3) 0.059(2) Uani 1 1 d G . . A .
H19 H 0.4222 0.6472 0.0209 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3830(5) 0.5468(3) 0.1420(3) 0.0438(17) Uani 1 1 d G . . A .
C21 C 0.3991(5) 0.5470(3) 0.2542(3) 0.0343(14) Uani 1 1 d G . . A .
C16 C 0.4651(5) 0.6476(4) 0.3203(3) 0.0415(17) Uani 1 1 d G . . A .
C17 C 0.5151(6) 0.7481(3) 0.2743(4) 0.055(2) Uani 1 1 d G . . A .
H17 H 0.5593 0.8154 0.3186 0.066 Uiso 1 1 calc R U . . .
C1 C 0.0726(7) 0.2053(6) 0.4277(6) 0.0388(16) Uani 1 1 d . . . . .
Cl1 Cl 0.06977(19) 0.5318(2) 0.28874(16) 0.0536(5) Uani 1 1 d . . . . .
Hg1 Hg 0.21661(3) 0.46855(2) 0.42623(2) 0.03645(12) Uani 1 1 d . . . . .
N1 N 0.1758(6) 0.4295(5) 0.5970(5) 0.0357(13) Uani 1 1 d . . . . .
H1 H 0.0924 0.4392 0.5994 0.043 Uiso 1 1 calc R U . . .
O1 O 0.1755(5) 0.2692(4) 0.3942(4) 0.0395(11) Uani 1 1 d . . . . .
C2 C -0.0256(8) 0.1170(6) 0.3607(6) 0.0385(16) Uani 1 1 d . . . . .
Cl2 Cl 0.3051(3) 0.1230(2) 0.1610(2) 0.0728(7) Uani 1 1 d . . . . .
Hg2 Hg 0.22493(3) 0.26954(3) 0.22451(2) 0.04439(12) Uani 1 1 d . . . . .
N2 N 0.3775(6) 0.6408(5) 0.4893(5) 0.0353(13) Uani 1 1 d . . . . .
H2 H 0.3439 0.7019 0.4609 0.042 Uiso 1 1 calc R U . . .
O2 O 0.3549(5) 0.4505(4) 0.3037(4) 0.0426(12) Uani 1 1 d . . . . .
C3 C -0.1289(7) 0.0522(6) 0.4035(6) 0.0422(17) Uani 1 1 d . . . . .
H3 H -0.1922 -0.0054 0.3582 0.051 Uiso 1 1 calc R U . . .
N3 N 0.1865(6) 0.3812(5) 0.0801(5) 0.0416(14) Uani 1 1 d . . . . .
H3A H 0.1453 0.4367 0.1028 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1397(8) 0.0706(7) 0.5088(7) 0.0453(18) Uani 1 1 d . . . . .
N4 N -0.0015(7) 0.1844(5) 0.1788(4) 0.0417(14) Uani 1 1 d . . . . .
H4 H -0.0448 0.2385 0.2007 0.050 Uiso 1 1 calc R U . . .
C5 C -0.0443(7) 0.1570(6) 0.5730(6) 0.0388(16) Uani 1 1 d . . . . .
H5 H -0.0504 0.1717 0.6447 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0590(8) 0.2224(6) 0.5368(6) 0.0399(16) Uani 1 1 d . . . . .
C7 C -0.2540(9) -0.0008(7) 0.5527(8) 0.058(2) Uani 1 1 d . . . . .
H7A H -0.3034 -0.0633 0.4984 0.069 Uiso 1 1 calc R U . . .
H7B H -0.2232 -0.0345 0.6164 0.069 Uiso 1 1 calc R U . . .
C8 C -0.3398(11) 0.0658(11) 0.5827(11) 0.085(3) Uani 1 1 d . . . . .
H8A H -0.2947 0.1223 0.6424 0.127 Uiso 1 1 calc R U . . .
H8B H -0.4124 0.0142 0.6032 0.127 Uiso 1 1 calc R U . . .
H8C H -0.3669 0.1034 0.5215 0.127 Uiso 1 1 calc R U . . .
C9 C 0.1665(8) 0.3083(6) 0.6139(6) 0.0405(16) Uani 1 1 d . . . . .
H9A H 0.1555 0.2957 0.6878 0.049 Uiso 1 1 calc R U . . .
H9B H 0.2457 0.2946 0.6057 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2664(7) 0.5071(7) 0.6857(6) 0.0431(17) Uani 1 1 d . . . . .
H10A H 0.3419 0.4821 0.6989 0.052 Uiso 1 1 calc R U . . .
H10B H 0.2299 0.4972 0.7506 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3084(8) 0.6369(6) 0.6724(6) 0.0420(17) Uani 1 1 d . . . . .
C12 C 0.3638(10) 0.6970(8) 0.7869(7) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.4004 0.7777 0.7829 0.094 Uiso 1 1 calc R U . . .
H12B H 0.4281 0.6652 0.8213 0.094 Uiso 1 1 calc R U . . .
H12C H 0.2978 0.6858 0.8285 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1956(8) 0.6777(7) 0.6256(7) 0.0480(19) Uani 1 1 d . . . . .
H13A H 0.2216 0.7600 0.6291 0.072 Uiso 1 1 calc R U . . .
H13B H 0.1299 0.6525 0.6668 0.072 Uiso 1 1 calc R U . . .
H13C H 0.1642 0.6462 0.5513 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4151(7) 0.6708(7) 0.6088(6) 0.0450(18) Uani 1 1 d . . . . .
H14A H 0.4541 0.7532 0.6226 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4789 0.6343 0.6367 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4927(7) 0.6504(7) 0.4425(6) 0.0395(16) Uani 1 1 d . . . . .
H15A H 0.5262 0.5875 0.4628 0.047 Uiso 1 1 calc R U . A .
H15B H 0.5569 0.7217 0.4726 0.047 Uiso 1 1 calc R U . . .
C22A C 0.5750(17) 0.8518(9) 0.1136(13) 0.091(5) Uani 0.8 1 d D . P A 1
H22A H 0.6649 0.8615 0.1362 0.110 Uiso 0.8 1 calc R U P A 1
H22B H 0.5541 0.8391 0.0350 0.110 Uiso 0.8 1 calc R U P A 1
C22B C 0.491(6) 0.856(3) 0.111(5) 0.091(5) Uani 0.2 1 d D . P A 2
H22C H 0.4320 0.8882 0.1396 0.110 Uiso 0.2 1 calc R U P A 2
H22D H 0.4649 0.8411 0.0329 0.110 Uiso 0.2 1 calc R U P A 2
C23A C 0.545(3) 0.9595(13) 0.1507(18) 0.133(9) Uani 0.8 1 d D . P A 1
H23A H 0.4570 0.9508 0.1259 0.199 Uiso 0.8 1 calc R U P A 1
H23B H 0.5953 1.0244 0.1212 0.199 Uiso 0.8 1 calc R U P A 1
H23C H 0.5651 0.9714 0.2285 0.199 Uiso 0.8 1 calc R U P A 1
C23B C 0.627(6) 0.938(6) 0.142(7) 0.133(9) Uani 0.2 1 d D . P A 2
H23D H 0.6503 0.9538 0.2194 0.199 Uiso 0.2 1 calc R U P A 2
H23E H 0.6304 1.0092 0.1099 0.199 Uiso 0.2 1 calc R U P A 2
H23F H 0.6844 0.9039 0.1156 0.199 Uiso 0.2 1 calc R U P A 2
C24 C 0.3150(8) 0.4428(7) 0.0636(6) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.3086 0.4662 -0.0094 0.060 Uiso 1 1 calc R U . A .
H24B H 0.3656 0.3899 0.0693 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1087(8) 0.3116(7) -0.0178(6) 0.0493(19) Uani 1 1 d . . . . .
H25A H 0.1493 0.2552 -0.0370 0.059 Uiso 1 1 calc R U . . .
H25B H 0.1078 0.3610 -0.0762 0.059 Uiso 1 1 calc R U . . .
C26 C -0.0293(9) 0.2478(7) -0.0124(6) 0.0484(19) Uani 1 1 d . . . . .
C27 C -0.1005(8) 0.3317(8) 0.0197(7) 0.056(2) Uani 1 1 d . . . . .
H27A H -0.1070 0.3822 -0.0361 0.084 Uiso 1 1 calc R U . . .
H27B H -0.0549 0.3760 0.0869 0.084 Uiso 1 1 calc R U . . .
H27C H -0.1839 0.2889 0.0284 0.084 Uiso 1 1 calc R U . . .
C28 C -0.0910(10) 0.1914(9) -0.1289(7) 0.066(3) Uani 1 1 d . . . . .
H28A H -0.0526 0.1340 -0.1471 0.099 Uiso 1 1 calc R U . . .
H28B H -0.0787 0.2490 -0.1791 0.099 Uiso 1 1 calc R U . . .
H28C H -0.1801 0.1564 -0.1330 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0423(10) 0.1486(8) 0.0611(6) 0.056(2) Uani 1 1 d . . . . .
H29A H -0.1304 0.1021 0.0474 0.067 Uiso 1 1 calc R U . . .
H29B H 0.0071 0.1004 0.0407 0.067 Uiso 1 1 calc R U . . .
C30 C -0.0254(10) 0.0856(7) 0.2408(7) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.0391 0.0476 0.2372 0.064 Uiso 1 1 calc R U . . .
H30B H -0.1067 0.0318 0.2081 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C18 C19 1.3900 . ?
C18 C17 1.3900 . ?
C18 C22B 1.511(10) . ?
C18 C22A 1.528(8) . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 C24 1.499(9) . ?
C21 O2 1.362(6) . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C15 1.510(8) . ?
C17 H17 0.9300 . ?
C1 O1 1.342(9) . ?
C1 C6 1.418(10) . ?
C1 C2 1.420(11) . ?
Cl1 Hg1 2.479(2) . ?
Hg1 N1 2.312(6) . ?
Hg1 O1 2.347(5) . ?
Hg1 N2 2.347(6) . ?
Hg1 O2 2.411(5) . ?
Hg1 Hg2 3.4669(4) . ?
N1 C10 1.465(9) . ?
N1 C9 1.479(9) . ?
N1 H1 0.9800 . ?
O1 Hg2 2.294(5) . ?
C2 C3 1.410(10) . ?
C2 C30 1.538(11) . ?
Cl2 Hg2 2.382(2) . ?
Hg2 O2 2.340(5) . ?
Hg2 N3 2.368(6) . ?
Hg2 N4 2.410(7) . ?
N2 C15 1.487(9) . ?
N2 C14 1.488(9) . ?
N2 H2 0.9800 . ?
C3 C4 1.365(11) . ?
C3 H3 0.9300 . ?
N3 C25 1.455(10) . ?
N3 C24 1.478(10) . ?
N3 H3A 0.9800 . ?
C4 C5 1.378(11) . ?
C4 C7 1.536(10) . ?
N4 C30 1.449(10) . ?
N4 C29 1.479(9) . ?
N4 H4 0.9800 . ?
C5 C6 1.368(10) . ?
C5 H5 0.9300 . ?
C6 C9 1.512(11) . ?
C7 C8 1.506(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.543(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C13 1.522(11) . ?
C11 C14 1.523(10) . ?
C11 C12 1.529(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C22A C23A 1.518(9) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B C23B 1.538(10) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.537(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.542(11) . ?
C26 C28 1.546(11) . ?
C26 C27 1.546(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 C18 C17 120.0 . . ?
C19 C18 C22B 114(3) . . ?
C17 C18 C22B 119(3) . . ?
C19 C18 C22A 119.9(7) . . ?
C17 C18 C22A 119.1(7) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C24 124.2(4) . . ?
C19 C20 C24 115.8(4) . . ?
O2 C21 C20 122.5(4) . . ?
O2 C21 C16 117.5(4) . . ?
C20 C21 C16 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 117.9(4) . . ?
C21 C16 C15 122.0(4) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C1 C6 120.0(7) . . ?
O1 C1 C2 123.9(6) . . ?
C6 C1 C2 116.1(7) . . ?
N1 Hg1 O1 84.96(19) . . ?
N1 Hg1 N2 94.1(2) . . ?
O1 Hg1 N2 143.59(19) . . ?
N1 Hg1 O2 142.72(19) . . ?
O1 Hg1 O2 76.65(16) . . ?
N2 Hg1 O2 82.75(19) . . ?
N1 Hg1 Cl1 122.47(16) . . ?
O1 Hg1 Cl1 108.79(14) . . ?
N2 Hg1 Cl1 102.34(15) . . ?
O2 Hg1 Cl1 94.28(14) . . ?
N1 Hg1 Hg2 125.88(15) . . ?
O1 Hg1 Hg2 41.08(11) . . ?
N2 Hg1 Hg2 125.02(14) . . ?
O2 Hg1 Hg2 42.34(13) . . ?
Cl1 Hg1 Hg2 87.24(5) . . ?
C10 N1 C9 110.8(6) . . ?
C10 N1 Hg1 114.2(4) . . ?
C9 N1 Hg1 110.4(4) . . ?
C10 N1 H1 107.0 . . ?
C9 N1 H1 107.0 . . ?
Hg1 N1 H1 107.0 . . ?
C1 O1 Hg2 129.4(4) . . ?
C1 O1 Hg1 115.2(4) . . ?
Hg2 O1 Hg1 96.68(18) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C30 116.8(7) . . ?
C1 C2 C30 123.1(7) . . ?
O1 Hg2 O2 79.10(17) . . ?
O1 Hg2 N3 131.0(2) . . ?
O2 Hg2 N3 80.46(19) . . ?
O1 Hg2 Cl2 119.82(15) . . ?
O2 Hg2 Cl2 123.25(15) . . ?
N3 Hg2 Cl2 108.68(16) . . ?
O1 Hg2 N4 79.68(18) . . ?
O2 Hg2 N4 133.31(19) . . ?
N3 Hg2 N4 83.0(2) . . ?
Cl2 Hg2 N4 103.39(16) . . ?
O1 Hg2 Hg1 42.24(13) . . ?
O2 Hg2 Hg1 43.95(12) . . ?
N3 Hg2 Hg1 95.06(15) . . ?
Cl2 Hg2 Hg1 151.29(8) . . ?
N4 Hg2 Hg1 95.14(14) . . ?
C15 N2 C14 109.4(6) . . ?
C15 N2 Hg1 112.5(4) . . ?
C14 N2 Hg1 117.5(4) . . ?
C15 N2 H2 105.5 . . ?
C14 N2 H2 105.5 . . ?
Hg1 N2 H2 105.5 . . ?
C21 O2 Hg2 128.5(4) . . ?
C21 O2 Hg1 114.3(4) . . ?
Hg2 O2 Hg1 93.71(19) . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C25 N3 C24 111.9(6) . . ?
C25 N3 Hg2 112.7(5) . . ?
C24 N3 Hg2 103.5(5) . . ?
C25 N3 H3A 109.6 . . ?
C24 N3 H3A 109.6 . . ?
Hg2 N3 H3A 109.6 . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 C7 121.4(8) . . ?
C5 C4 C7 121.8(7) . . ?
C30 N4 C29 110.8(6) . . ?
C30 N4 Hg2 104.1(5) . . ?
C29 N4 Hg2 110.5(5) . . ?
C30 N4 H4 110.4 . . ?
C29 N4 H4 110.4 . . ?
Hg2 N4 H4 110.4 . . ?
C6 C5 C4 123.5(7) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 C9 120.9(7) . . ?
C1 C6 C9 118.1(7) . . ?
C8 C7 C4 114.5(7) . . ?
C8 C7 H7A 108.6 . . ?
C4 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C4 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 113.9(6) . . ?
N1 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C11 118.5(6) . . ?
N1 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
N1 C10 H10B 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C13 C11 C14 112.4(7) . . ?
C13 C11 C12 108.2(7) . . ?
C14 C11 C12 105.9(7) . . ?
C13 C11 C10 111.1(7) . . ?
C14 C11 C10 112.9(6) . . ?
C12 C11 C10 105.9(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C11 115.8(6) . . ?
N2 C14 H14A 108.3 . . ?
C11 C14 H14A 108.3 . . ?
N2 C14 H14B 108.3 . . ?
C11 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
N2 C15 C16 112.0(6) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C23A C22A C18 110.3(11) . . ?
C23A C22A H22A 109.6 . . ?
C18 C22A H22A 109.6 . . ?
C23A C22A H22B 109.6 . . ?
C18 C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C18 C22B C23B 104(4) . . ?
C18 C22B H22C 110.9 . . ?
C23B C22B H22C 110.9 . . ?
C18 C22B H22D 110.9 . . ?
C23B C22B H22D 110.9 . . ?
H22C C22B H22D 108.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N3 C24 C20 114.8(6) . . ?
N3 C24 H24A 108.6 . . ?
C20 C24 H24A 108.6 . . ?
N3 C24 H24B 108.6 . . ?
C20 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
N3 C25 C26 116.7(6) . . ?
N3 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
N3 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 C29 113.6(8) . . ?
C25 C26 C28 105.2(7) . . ?
C29 C26 C28 106.1(7) . . ?
C25 C26 C27 111.4(7) . . ?
C29 C26 C27 111.2(7) . . ?
C28 C26 C27 108.9(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C26 115.1(7) . . ?
N4 C29 H29A 108.5 . . ?
C26 C29 H29A 108.5 . . ?
N4 C29 H29B 108.5 . . ?
C26 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N4 C30 C2 113.2(7) . . ?
N4 C30 H30A 108.9 . . ?
C2 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
C2 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?

_refine_diff_density_max         1.559
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.199

