# 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_dlmbzd
_database_code_depnum_ccdc_archive 'CCDC 988017'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-10-11 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         'C28 H28 N10 O4, 0.5(H2 O)'
_chemical_formula_sum            'C28 H29 N10 O4.50'
_chemical_formula_weight         577.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   11.214(2)
_cell_length_b                   13.3192(11)
_cell_length_c                   18.141(3)
_cell_angle_alpha                93.526(13)
_cell_angle_beta                 90.170(15)
_cell_angle_gamma                102.742(11)
_cell_volume                     2637.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    68
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9776
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            67937
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12105
_reflns_number_gt                5758
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1700P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12105
_refine_ls_number_parameters     784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_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
N1A N 1.0902(3) 0.5901(2) 0.56240(17) 0.0379(8) Uani 1 1 d . . . . .
C1A C 1.2232(4) 0.6070(3) 0.5527(2) 0.0501(11) Uani 1 1 d . . . . .
H11A H 1.2546 0.5562 0.5794 0.075 Uiso 1 1 d R U . . .
H12A H 1.2625 0.6766 0.5724 0.075 Uiso 1 1 d R U . . .
H13A H 1.2412 0.5993 0.5001 0.075 Uiso 1 1 d R U . . .
C2A C 1.0304(4) 0.6554(3) 0.5283(2) 0.0453(11) Uani 1 1 d . . . . .
O2A O 1.0840(3) 0.7209(2) 0.48961(16) 0.0596(9) Uani 1 1 d . . . . .
N3A N 0.9056(3) 0.6419(2) 0.54036(18) 0.0448(9) Uani 1 1 d . . . . .
C3A C 0.8410(5) 0.7098(3) 0.5036(2) 0.0559(13) Uani 1 1 d . . . . .
H31A H 0.8975 0.7541 0.4719 0.084 Uiso 1 1 d R U . . .
H32A H 0.8089 0.7528 0.5409 0.084 Uiso 1 1 d R U . . .
H33A H 0.7733 0.6678 0.4735 0.084 Uiso 1 1 d R U . . .
C4A C 0.8390(4) 0.5739(3) 0.5874(2) 0.0433(10) Uani 1 1 d . . . . .
O4A O 0.7288(3) 0.5660(2) 0.59442(15) 0.0516(8) Uani 1 1 d . . . . .
C4AA C 0.9108(3) 0.5131(3) 0.6267(2) 0.0330(9) Uani 1 1 d . . . . .
N5A N 0.8555(3) 0.4528(2) 0.67855(16) 0.0314(7) Uani 1 1 d . . . . .
C6A C 0.9190(3) 0.3960(3) 0.71334(19) 0.0295(8) Uani 1 1 d . . . . .
C7A C 1.0402(3) 0.3951(3) 0.6910(2) 0.0327(8) Uani 1 1 d . . . . .
C71A C 1.1183(4) 0.3269(3) 0.7179(2) 0.0465(11) Uani 1 1 d . . . . .
H71A H 1.0728 0.2819 0.7539 0.070 Uiso 1 1 d R U . . .
H72A H 1.1934 0.3687 0.7413 0.070 Uiso 1 1 d R U . . .
H73A H 1.1393 0.2847 0.6758 0.070 Uiso 1 1 d R U . . .
N8A N 1.0961(3) 0.4594(2) 0.64157(17) 0.0347(7) Uani 1 1 d . . . . .
C8AA C 1.0317(3) 0.5198(3) 0.6110(2) 0.0321(8) Uani 1 1 d . . . . .
C61A C 0.8515(3) 0.3331(3) 0.77546(19) 0.0310(8) Uani 1 1 d . . . . .
C62A C 0.9255(3) 0.3542(3) 0.8478(2) 0.0385(9) Uani 1 1 d . . . . .
H61A H 1.0042 0.3347 0.8404 0.058 Uiso 1 1 d R U . . .
H62A H 0.8803 0.3137 0.8862 0.058 Uiso 1 1 d R U . . .
H63A H 0.9397 0.4278 0.8631 0.058 Uiso 1 1 d R U . . .
N1B N 0.9775(3) -0.1132(2) 0.94227(15) 0.0297(7) Uani 1 1 d . . . . .
C1B C 0.9194(4) -0.1783(3) 1.0001(2) 0.0393(9) Uani 1 1 d . . . . .
H11B H 0.8424 -0.1594 1.0138 0.059 Uiso 1 1 d R U . . .
H12B H 0.9742 -0.1680 1.0434 0.059 Uiso 1 1 d R U . . .
H13B H 0.9029 -0.2509 0.9818 0.059 Uiso 1 1 d R U . . .
C2B C 1.0929(3) -0.1250(3) 0.9203(2) 0.0314(8) Uani 1 1 d . . . . .
O2B O 1.1436(2) -0.18234(19) 0.95098(14) 0.0370(6) Uani 1 1 d . . . . .
N3B N 1.1448(3) -0.0681(2) 0.86192(16) 0.0311(7) Uani 1 1 d . . . . .
C3B C 1.2672(3) -0.0793(3) 0.8393(2) 0.0423(10) Uani 1 1 d . . . . .
H31B H 1.2949 -0.1274 0.8706 0.063 Uiso 1 1 d R U . . .
H32B H 1.3244 -0.0120 0.8447 0.063 Uiso 1 1 d R U . . .
H33B H 1.2638 -0.1060 0.7876 0.063 Uiso 1 1 d R U . . .
C4B C 1.0917(3) -0.0027(3) 0.8236(2) 0.0313(8) Uani 1 1 d . . . . .
O4B O 1.1441(2) 0.0451(2) 0.77293(14) 0.0400(7) Uani 1 1 d . . . . .
C4AB C 0.9706(3) 0.0079(2) 0.85074(19) 0.0265(8) Uani 1 1 d . . . . .
N5B N 0.9142(2) 0.0717(2) 0.81841(16) 0.0285(7) Uani 1 1 d . . . . .
C6B C 0.8060(3) 0.0833(2) 0.84376(19) 0.0283(8) Uani 1 1 d . . . . .
C7B C 0.7565(3) 0.0322(3) 0.90784(19) 0.0299(8) Uani 1 1 d . . . . .
C71B C 0.6405(3) 0.0442(3) 0.9440(2) 0.0361(9) Uani 1 1 d . . . . .
H71B H 0.6041 0.0917 0.9169 0.054 Uiso 1 1 d R U . . .
H72B H 0.6579 0.0718 0.9952 0.054 Uiso 1 1 d R U . . .
H73B H 0.5833 -0.0231 0.9435 0.054 Uiso 1 1 d R U . . .
N8B N 0.8155(3) -0.0310(2) 0.93986(16) 0.0304(7) Uani 1 1 d . . . . .
C8AB C 0.9194(3) -0.0451(3) 0.90969(19) 0.0270(8) Uani 1 1 d . . . . .
C61B C 0.7461(3) 0.1507(3) 0.80194(19) 0.0282(8) Uani 1 1 d . . . . .
C62B C 0.8224(3) 0.2187(2) 0.7482(2) 0.0314(8) Uani 1 1 d . . . . .
H61B H 0.7782 0.2105 0.7002 0.038 Uiso 1 1 d R U . . .
H62B H 0.9000 0.1960 0.7403 0.038 Uiso 1 1 d R U . . .
N1F N 0.6307(3) 0.1441(2) 0.80900(17) 0.0337(7) Uani 1 1 d . . . . .
N2F N 0.7352(3) 0.3635(2) 0.79071(16) 0.0328(7) Uani 1 1 d . . . . .
H2F H 0.7465 0.4308 0.7800 0.039 Uiso 1 1 d R U . . .
C1F C 0.5723(3) 0.2074(3) 0.7686(2) 0.0315(8) Uani 1 1 d . . . . .
C2F C 0.6254(3) 0.3114(3) 0.7551(2) 0.0313(8) Uani 1 1 d . . . . .
C3F C 0.5586(3) 0.3646(3) 0.7133(2) 0.0357(9) Uani 1 1 d . . . . .
H3F H 0.5947 0.4334 0.7022 0.043 Uiso 1 1 d R U . . .
C4F C 0.4420(4) 0.3206(3) 0.6878(2) 0.0418(10) Uani 1 1 d . . . . .
H4F H 0.3987 0.3583 0.6588 0.050 Uiso 1 1 d R U . . .
C5F C 0.3879(4) 0.2208(3) 0.7043(2) 0.0398(9) Uani 1 1 d . . . . .
H5F H 0.3066 0.1902 0.6882 0.048 Uiso 1 1 d R U . . .
C6F C 0.4536(3) 0.1660(3) 0.7446(2) 0.0382(9) Uani 1 1 d . . . . .
H6F H 0.4160 0.0977 0.7560 0.046 Uiso 1 1 d R U . . .
N1C N 0.5743(3) -0.3569(2) 1.08930(17) 0.0377(8) Uani 1 1 d . . . . .
C1C C 0.6956(4) -0.2984(3) 1.1127(2) 0.0464(11) Uani 1 1 d . . . . .
H11C H 0.7579 -0.3298 1.0887 0.070 Uiso 1 1 d R U . . .
H12C H 0.7041 -0.2992 1.1664 0.070 Uiso 1 1 d R U . . .
H13C H 0.7064 -0.2270 1.0989 0.070 Uiso 1 1 d R U . . .
C2C C 0.5111(4) -0.3162(3) 1.0377(2) 0.0405(10) Uani 1 1 d . . . . .
O2C O 0.5534(3) -0.2341(2) 1.01208(16) 0.0534(8) Uani 1 1 d . . . . .
N3C N 0.3959(3) -0.3735(2) 1.01609(17) 0.0377(8) Uani 1 1 d . . . . .
C3C C 0.3235(4) -0.3295(3) 0.9634(2) 0.0490(11) Uani 1 1 d . . . . .
H31C H 0.3718 -0.2636 0.9482 0.073 Uiso 1 1 d R U . . .
H32C H 0.2487 -0.3184 0.9872 0.073 Uiso 1 1 d R U . . .
H33C H 0.3019 -0.3776 0.9199 0.073 Uiso 1 1 d R U . . .
C4C C 0.3390(4) -0.4669(3) 1.0418(2) 0.0369(9) Uani 1 1 d . . . . .
O4C O 0.2387(3) -0.5131(2) 1.01930(15) 0.0468(7) Uani 1 1 d . . . . .
C4AC C 0.4112(3) -0.5054(3) 1.09678(19) 0.0302(8) Uani 1 1 d . . . . .
N5C N 0.3629(3) -0.5949(2) 1.12588(16) 0.0318(7) Uani 1 1 d . . . . .
C6C C 0.4249(3) -0.6294(3) 1.17730(19) 0.0285(8) Uani 1 1 d . . . . .
C7C C 0.5416(3) -0.5717(3) 1.19993(19) 0.0313(8) Uani 1 1 d . . . . .
C71C C 0.6187(3) -0.5997(3) 1.2603(2) 0.0430(10) Uani 1 1 d . . . . .
H71C H 0.7044 -0.5647 1.2544 0.064 Uiso 1 1 calc R U . . .
H72C H 0.6117 -0.6745 1.2573 0.064 Uiso 1 1 calc R U . . .
H73C H 0.5903 -0.5780 1.3085 0.064 Uiso 1 1 calc R U . . .
N8C N 0.5928(3) -0.4838(2) 1.16952(17) 0.0350(7) Uani 1 1 d . . . . .
C8AC C 0.5258(3) -0.4497(3) 1.11895(19) 0.0328(9) Uani 1 1 d . . . . .
C61C C 0.3602(3) -0.7354(3) 1.20358(19) 0.0289(8) Uani 1 1 d . . . . .
C62C C 0.4293(3) -0.8167(3) 1.1757(2) 0.0323(8) Uani 1 1 d . . . . .
H61C H 0.5126 -0.7992 1.1966 0.048 Uiso 1 1 d R U . . .
H62C H 0.4328 -0.8182 1.1217 0.048 Uiso 1 1 d R U . . .
H63C H 0.3871 -0.8846 1.1910 0.048 Uiso 1 1 d R U . . .
N1D N 0.4854(3) -1.1085(2) 1.43815(16) 0.0315(7) Uani 1 1 d . . . . .
C1D C 0.4159(3) -1.2068(3) 1.4652(2) 0.0375(9) Uani 1 1 d . . . . .
H11D H 0.4725 -1.2441 1.4866 0.056 Uiso 1 1 d R U . . .
H12D H 0.3701 -1.2491 1.4240 0.056 Uiso 1 1 d R U . . .
H13D H 0.3589 -1.1920 1.5031 0.056 Uiso 1 1 d R U . . .
C2D C 0.6115(3) -1.0905(3) 1.44385(19) 0.0322(8) Uani 1 1 d . . . . .
O2D O 0.6625(2) -1.1483(2) 1.47403(14) 0.0398(7) Uani 1 1 d . . . . .
N3D N 0.6767(3) -1.0016(2) 1.41253(16) 0.0301(7) Uani 1 1 d . . . . .
C3D C 0.8104(3) -0.9816(3) 1.4163(2) 0.0391(9) Uani 1 1 d . . . . .
H31D H 0.8355 -1.0364 1.4420 0.059 Uiso 1 1 d R U . . .
H32D H 0.8426 -0.9150 1.4431 0.059 Uiso 1 1 d R U . . .
H33D H 0.8425 -0.9803 1.3661 0.059 Uiso 1 1 d R U . . .
C4D C 0.6264(3) -0.9310(3) 1.37782(19) 0.0310(8) Uani 1 1 d . . . . .
O4D O 0.6912(2) -0.85637(19) 1.35119(14) 0.0360(6) Uani 1 1 d . . . . .
C4AD C 0.4924(3) -0.9537(3) 1.37617(19) 0.0283(8) Uani 1 1 d . . . . .
N5D N 0.4362(3) -0.8871(2) 1.34666(15) 0.0298(7) Uani 1 1 d . . . . .
C6D C 0.3145(3) -0.9070(3) 1.34665(19) 0.0292(8) Uani 1 1 d . . . . .
C7D C 0.2465(3) -0.9987(3) 1.37703(19) 0.0292(8) Uani 1 1 d . . . . .
C71D C 0.1114(3) -1.0265(3) 1.3822(2) 0.0330(8) Uani 1 1 d . . . . .
H71D H 0.0764 -0.9746 1.3592 0.050 Uiso 1 1 d R U . . .
H72D H 0.0882 -1.0292 1.4342 0.050 Uiso 1 1 d R U . . .
H73D H 0.0804 -1.0941 1.3565 0.050 Uiso 1 1 d R U . . .
N8D N 0.3048(3) -1.0634(2) 1.40646(16) 0.0314(7) Uani 1 1 d . . . . .
C8AD C 0.4266(3) -1.0416(3) 1.40580(19) 0.0293(8) Uani 1 1 d . . . . .
C61D C 0.2602(3) -0.8292(3) 1.31243(18) 0.0279(8) Uani 1 1 d . . . . .
C62D C 0.3452(3) -0.7326(3) 1.28803(19) 0.0296(8) Uani 1 1 d . . . . .
H61D H 0.4265 -0.7250 1.3120 0.036 Uiso 1 1 d R U . . .
H62D H 0.3126 -0.6717 1.3043 0.036 Uiso 1 1 d R U . . .
N1G N 0.1429(3) -0.8438(2) 1.30782(16) 0.0307(7) Uani 1 1 d . . . . .
N2G N 0.2367(2) -0.7653(2) 1.17077(17) 0.0314(7) Uani 1 1 d . . . . .
H2G H 0.2418 -0.7421 1.1245 0.038 Uiso 1 1 d R U . . .
C1G C 0.0890(3) -0.7767(3) 1.2701(2) 0.0303(8) Uani 1 1 d . . . . .
C2G C 0.1373(3) -0.7318(3) 1.20518(19) 0.0291(8) Uani 1 1 d . . . . .
C3G C 0.0744(3) -0.6694(3) 1.1692(2) 0.0331(9) Uani 1 1 d . . . . .
H3G H 0.1076 -0.6372 1.1263 0.040 Uiso 1 1 d R U . . .
C4G C -0.0368(3) -0.6535(3) 1.1958(2) 0.0377(9) Uani 1 1 d . . . . .
H4G H -0.0789 -0.6106 1.1709 0.045 Uiso 1 1 d R U . . .
C5G C -0.0861(3) -0.7002(3) 1.2583(2) 0.0359(9) Uani 1 1 d . . . . .
H5G H -0.1620 -0.6893 1.2763 0.043 Uiso 1 1 d R U . . .
C6G C -0.0243(3) -0.7620(3) 1.2943(2) 0.0335(9) Uani 1 1 d . . . . .
H6G H -0.0597 -0.7952 1.3363 0.040 Uiso 1 1 d R U . . .
O1W O 0.4730(9) -0.4727(12) 1.5547(7) 0.182(5) Uani 0.55 1 d . . P A -1
O2W O 0.548(2) -0.3693(15) 1.5295(13) 0.204(10) Uani 0.35 1 d . . P A -1
O3W O 0.023(3) -0.436(3) 1.980(2) 0.080(11) Uani 0.1 1 d . . P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C2A 1.382(5) . ?
N1A C8AA 1.386(4) . ?
N1A C1A 1.471(5) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.209(5) . ?
C2A N3A 1.391(5) . ?
N3A C4A 1.380(5) . ?
N3A C3A 1.465(5) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.224(5) . ?
C4A C4AA 1.473(5) . ?
C4AA N5A 1.337(4) . ?
C4AA C8AA 1.371(5) . ?
N5A C6A 1.331(4) . ?
C6A C7A 1.422(5) . ?
C6A C61A 1.545(5) . ?
C7A N8A 1.339(4) . ?
C7A C71A 1.494(5) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.336(4) . ?
C61A N2F 1.471(4) . ?
C61A C62A 1.528(5) . ?
C61A C62B 1.536(5) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.386(4) . ?
N1B C2B 1.394(4) . ?
N1B C1B 1.463(4) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.207(4) . ?
C2B N3B 1.394(5) . ?
N3B C4B 1.377(4) . ?
N3B C3B 1.470(4) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.227(4) . ?
C4B C4AB 1.480(5) . ?
C4AB N5B 1.328(4) . ?
C4AB C8AB 1.375(5) . ?
N5B C6B 1.336(4) . ?
C6B C7B 1.434(5) . ?
C6B C61B 1.476(5) . ?
C7B N8B 1.337(4) . ?
C7B C71B 1.494(5) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.335(4) . ?
C61B N1F 1.285(4) . ?
C61B C62B 1.508(5) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.412(4) . ?
N2F C2F 1.407(4) . ?
N2F H2F 0.9100 . ?
C1F C6F 1.383(5) . ?
C1F C2F 1.418(5) . ?
C2F C3F 1.390(5) . ?
C3F C4F 1.376(5) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.385(5) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.381(5) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
N1C C8AC 1.378(4) . ?
N1C C2C 1.379(5) . ?
N1C C1C 1.458(5) . ?
C1C H11C 0.9800 . ?
C1C H12C 0.9800 . ?
C1C H13C 0.9800 . ?
C2C O2C 1.213(4) . ?
C2C N3C 1.389(5) . ?
N3C C4C 1.376(5) . ?
N3C C3C 1.481(5) . ?
C3C H31C 0.9800 . ?
C3C H32C 0.9800 . ?
C3C H33C 0.9800 . ?
C4C O4C 1.214(5) . ?
C4C C4AC 1.468(5) . ?
C4AC N5C 1.337(4) . ?
C4AC C8AC 1.379(5) . ?
N5C C6C 1.324(4) . ?
C6C C7C 1.409(5) . ?
C6C C61C 1.543(5) . ?
C7C N8C 1.338(4) . ?
C7C C71C 1.508(5) . ?
C71C H71C 0.9800 . ?
C71C H72C 0.9800 . ?
C71C H73C 0.9800 . ?
N8C C8AC 1.346(4) . ?
C61C N2G 1.467(4) . ?
C61C C62C 1.527(5) . ?
C61C C62D 1.541(5) . ?
C62C H61C 0.9800 . ?
C62C H62C 0.9800 . ?
C62C H63C 0.9800 . ?
N1D C8AD 1.377(4) . ?
N1D C2D 1.383(4) . ?
N1D C1D 1.481(4) . ?
C1D H11D 0.9800 . ?
C1D H12D 0.9800 . ?
C1D H13D 0.9800 . ?
C2D O2D 1.210(4) . ?
C2D N3D 1.401(4) . ?
N3D C4D 1.380(4) . ?
N3D C3D 1.464(4) . ?
C3D H31D 0.9800 . ?
C3D H32D 0.9800 . ?
C3D H33D 0.9800 . ?
C4D O4D 1.221(4) . ?
C4D C4AD 1.465(5) . ?
C4AD N5D 1.332(4) . ?
C4AD C8AD 1.379(5) . ?
N5D C6D 1.332(4) . ?
C6D C7D 1.433(5) . ?
C6D C61D 1.479(5) . ?
C7D N8D 1.326(4) . ?
C7D C71D 1.482(5) . ?
C71D H71D 0.9800 . ?
C71D H72D 0.9800 . ?
C71D H73D 0.9800 . ?
N8D C8AD 1.332(4) . ?
C61D N1G 1.288(4) . ?
C61D C62D 1.514(4) . ?
C62D H61D 0.9900 . ?
C62D H62D 0.9900 . ?
N1G C1G 1.394(4) . ?
N2G C2G 1.422(4) . ?
N2G H2G 0.9100 . ?
C1G C6G 1.396(5) . ?
C1G C2G 1.408(5) . ?
C2G C3G 1.392(5) . ?
C3G C4G 1.392(5) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.385(5) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.378(5) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
O1W O2W 1.545(19) . ?

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
C2A N1A C8AA 122.0(3) . . ?
C2A N1A C1A 117.2(3) . . ?
C8AA N1A C1A 120.3(3) . . ?
N1A C1A H11A 109.3 . . ?
N1A C1A H12A 109.4 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.7 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 121.6(4) . . ?
O2A C2A N3A 121.6(4) . . ?
N1A C2A N3A 116.8(3) . . ?
C4A N3A C2A 125.4(3) . . ?
C4A N3A C3A 117.3(4) . . ?
C2A N3A C3A 117.2(3) . . ?
N3A C3A H31A 109.6 . . ?
N3A C3A H32A 109.4 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.3 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 121.3(4) . . ?
O4A C4A C4AA 123.9(4) . . ?
N3A C4A C4AA 114.7(4) . . ?
N5A C4AA C8AA 121.3(3) . . ?
N5A C4AA C4A 118.4(3) . . ?
C8AA C4AA C4A 120.4(3) . . ?
C6A N5A C4AA 118.8(3) . . ?
N5A C6A C7A 119.4(3) . . ?
N5A C6A C61A 115.8(3) . . ?
C7A C6A C61A 124.7(3) . . ?
N8A C7A C6A 120.8(3) . . ?
N8A C7A C71A 113.0(3) . . ?
C6A C7A C71A 126.2(3) . . ?
C7A C71A H71A 109.2 . . ?
C7A C71A H72A 110.1 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.0 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C8AA N8A C7A 117.7(3) . . ?
N8A C8AA C4AA 121.5(3) . . ?
N8A C8AA N1A 118.2(3) . . ?
C4AA C8AA N1A 120.3(3) . . ?
N2F C61A C62A 106.3(3) . . ?
N2F C61A C62B 108.1(3) . . ?
C62A C61A C62B 112.9(3) . . ?
N2F C61A C6A 110.0(3) . . ?
C62A C61A C6A 111.4(3) . . ?
C62B C61A C6A 108.0(3) . . ?
C61A C62A H61A 109.4 . . ?
C61A C62A H62A 109.6 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.4 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 121.6(3) . . ?
C8AB N1B C1B 121.7(3) . . ?
C2B N1B C1B 116.7(3) . . ?
N1B C1B H11B 109.4 . . ?
N1B C1B H12B 109.4 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.6 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 120.6(3) . . ?
O2B C2B N3B 122.7(3) . . ?
N1B C2B N3B 116.7(3) . . ?
C4B N3B C2B 126.0(3) . . ?
C4B N3B C3B 117.3(3) . . ?
C2B N3B C3B 116.8(3) . . ?
N3B C3B H31B 109.5 . . ?
N3B C3B H32B 109.5 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.4 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 121.8(3) . . ?
O4B C4B C4AB 123.6(3) . . ?
N3B C4B C4AB 114.5(3) . . ?
N5B C4AB C8AB 120.9(3) . . ?
N5B C4AB C4B 118.7(3) . . ?
C8AB C4AB C4B 120.4(3) . . ?
C4AB N5B C6B 118.9(3) . . ?
N5B C6B C7B 119.8(3) . . ?
N5B C6B C61B 115.4(3) . . ?
C7B C6B C61B 124.7(3) . . ?
N8B C7B C6B 120.1(3) . . ?
N8B C7B C71B 115.2(3) . . ?
C6B C7B C71B 124.8(3) . . ?
C7B C71B H71B 109.3 . . ?
C7B C71B H72B 109.6 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C8AB N8B C7B 117.8(3) . . ?
N8B C8AB C4AB 122.3(3) . . ?
N8B C8AB N1B 117.1(3) . . ?
C4AB C8AB N1B 120.6(3) . . ?
N1F C61B C6B 119.1(3) . . ?
N1F C61B C62B 122.9(3) . . ?
C6B C61B C62B 117.8(3) . . ?
C61B C62B C61A 112.6(3) . . ?
C61B C62B H61B 109.1 . . ?
C61A C62B H61B 109.1 . . ?
C61B C62B H62B 109.0 . . ?
C61A C62B H62B 109.0 . . ?
H61B C62B H62B 107.8 . . ?
C61B N1F C1F 119.6(3) . . ?
C2F N2F C61A 121.5(3) . . ?
C2F N2F H2F 106.4 . . ?
C61A N2F H2F 106.5 . . ?
C6F C1F N1F 117.1(3) . . ?
C6F C1F C2F 118.7(3) . . ?
N1F C1F C2F 124.1(3) . . ?
C3F C2F N2F 120.4(3) . . ?
C3F C2F C1F 118.2(3) . . ?
N2F C2F C1F 120.8(3) . . ?
C4F C3F C2F 121.9(4) . . ?
C4F C3F H3F 119.2 . . ?
C2F C3F H3F 118.8 . . ?
C3F C4F C5F 119.7(4) . . ?
C3F C4F H4F 120.2 . . ?
C5F C4F H4F 120.0 . . ?
C6F C5F C4F 119.2(4) . . ?
C6F C5F H5F 120.3 . . ?
C4F C5F H5F 120.5 . . ?
C1F C6F C5F 122.0(4) . . ?
C1F C6F H6F 119.0 . . ?
C5F C6F H6F 119.0 . . ?
C8AC N1C C2C 121.9(3) . . ?
C8AC N1C C1C 120.0(3) . . ?
C2C N1C C1C 118.0(3) . . ?
N1C C1C H11C 109.5 . . ?
N1C C1C H12C 109.3 . . ?
H11C C1C H12C 109.5 . . ?
N1C C1C H13C 109.6 . . ?
H11C C1C H13C 109.5 . . ?
H12C C1C H13C 109.5 . . ?
O2C C2C N1C 121.9(4) . . ?
O2C C2C N3C 121.1(4) . . ?
N1C C2C N3C 117.0(3) . . ?
C4C N3C C2C 125.9(3) . . ?
C4C N3C C3C 115.8(3) . . ?
C2C N3C C3C 118.2(3) . . ?
N3C C3C H31C 109.6 . . ?
N3C C3C H32C 109.4 . . ?
H31C C3C H32C 109.5 . . ?
N3C C3C H33C 109.4 . . ?
H31C C3C H33C 109.5 . . ?
H32C C3C H33C 109.5 . . ?
O4C C4C N3C 122.0(4) . . ?
O4C C4C C4AC 123.8(3) . . ?
N3C C4C C4AC 114.2(4) . . ?
N5C C4AC C8AC 120.6(3) . . ?
N5C C4AC C4C 118.7(3) . . ?
C8AC C4AC C4C 120.7(3) . . ?
C6C N5C C4AC 119.6(3) . . ?
N5C C6C C7C 119.5(3) . . ?
N5C C6C C61C 113.9(3) . . ?
C7C C6C C61C 126.5(3) . . ?
N8C C7C C6C 121.6(3) . . ?
N8C C7C C71C 113.7(3) . . ?
C6C C7C C71C 124.7(3) . . ?
C7C C71C H71C 109.5 . . ?
C7C C71C H72C 109.5 . . ?
H71C C71C H72C 109.5 . . ?
C7C C71C H73C 109.5 . . ?
H71C C71C H73C 109.5 . . ?
H72C C71C H73C 109.5 . . ?
C7C N8C C8AC 117.3(3) . . ?
N8C C8AC N1C 118.3(3) . . ?
N8C C8AC C4AC 121.4(3) . . ?
N1C C8AC C4AC 120.2(3) . . ?
N2G C61C C62C 107.1(3) . . ?
N2G C61C C6C 109.3(3) . . ?
C62C C61C C6C 109.3(3) . . ?
N2G C61C C62D 106.8(3) . . ?
C62C C61C C62D 112.3(3) . . ?
C6C C61C C62D 111.9(3) . . ?
C61C C62C H61C 109.4 . . ?
C61C C62C H62C 109.4 . . ?
H61C C62C H62C 109.5 . . ?
C61C C62C H63C 109.6 . . ?
H61C C62C H63C 109.5 . . ?
H62C C62C H63C 109.5 . . ?
C8AD N1D C2D 122.3(3) . . ?
C8AD N1D C1D 121.1(3) . . ?
C2D N1D C1D 116.6(3) . . ?
N1D C1D H11D 109.7 . . ?
N1D C1D H12D 109.4 . . ?
H11D C1D H12D 109.5 . . ?
N1D C1D H13D 109.3 . . ?
H11D C1D H13D 109.5 . . ?
H12D C1D H13D 109.5 . . ?
O2D C2D N1D 121.9(3) . . ?
O2D C2D N3D 121.9(3) . . ?
N1D C2D N3D 116.2(3) . . ?
C4D N3D C2D 125.9(3) . . ?
C4D N3D C3D 116.7(3) . . ?
C2D N3D C3D 117.4(3) . . ?
N3D C3D H31D 109.5 . . ?
N3D C3D H32D 109.6 . . ?
H31D C3D H32D 109.5 . . ?
N3D C3D H33D 109.3 . . ?
H31D C3D H33D 109.5 . . ?
H32D C3D H33D 109.5 . . ?
O4D C4D N3D 121.0(3) . . ?
O4D C4D C4AD 124.4(3) . . ?
N3D C4D C4AD 114.6(3) . . ?
N5D C4AD C8AD 121.1(3) . . ?
N5D C4AD C4D 118.6(3) . . ?
C8AD C4AD C4D 120.3(3) . . ?
C6D N5D C4AD 118.4(3) . . ?
N5D C6D C7D 120.4(3) . . ?
N5D C6D C61D 114.6(3) . . ?
C7D C6D C61D 125.0(3) . . ?
N8D C7D C6D 119.9(3) . . ?
N8D C7D C71D 115.2(3) . . ?
C6D C7D C71D 124.8(3) . . ?
C7D C71D H71D 109.5 . . ?
C7D C71D H72D 109.7 . . ?
H71D C71D H72D 109.5 . . ?
C7D C71D H73D 109.3 . . ?
H71D C71D H73D 109.5 . . ?
H72D C71D H73D 109.5 . . ?
C7D N8D C8AD 118.5(3) . . ?
N8D C8AD N1D 117.5(3) . . ?
N8D C8AD C4AD 121.8(3) . . ?
N1D C8AD C4AD 120.7(3) . . ?
N1G C61D C6D 118.9(3) . . ?
N1G C61D C62D 122.7(3) . . ?
C6D C61D C62D 118.2(3) . . ?
C61D C62D C61C 112.0(3) . . ?
C61D C62D H61D 109.3 . . ?
C61C C62D H61D 109.0 . . ?
C61D C62D H62D 109.2 . . ?
C61C C62D H62D 109.3 . . ?
H61D C62D H62D 108.0 . . ?
C61D N1G C1G 120.2(3) . . ?
C2G N2G C61C 120.7(3) . . ?
C2G N2G H2G 106.7 . . ?
C61C N2G H2G 106.7 . . ?
C6G C1G N1G 117.6(3) . . ?
C6G C1G C2G 118.9(3) . . ?
N1G C1G C2G 123.2(3) . . ?
C3G C2G C1G 119.3(3) . . ?
C3G C2G N2G 120.6(3) . . ?
C1G C2G N2G 119.1(3) . . ?
C4G C3G C2G 120.6(3) . . ?
C4G C3G H3G 119.7 . . ?
C2G C3G H3G 119.8 . . ?
C5G C4G C3G 120.2(3) . . ?
C5G C4G H4G 119.9 . . ?
C3G C4G H4G 119.9 . . ?
C6G C5G C4G 119.6(3) . . ?
C6G C5G H5G 120.3 . . ?
C4G C5G H5G 120.1 . . ?
C5G C6G C1G 121.4(3) . . ?
C5G C6G H6G 119.2 . . ?
C1G C6G H6G 119.4 . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.091

_vrf_PLAT430_dlmbzd              
;
PROBLEM: Short Inter D...A Contact  O4A    ..  O2W     ..       2.67 Ang.  
RESPONSE: This distance is an H-bond but H-atoms of water molecules have
not been located and introduced and this generates the alert.
;

####################################################################### 
# 
# 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_bendiazn
_database_code_depnum_ccdc_archive 'CCDC 988018'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-10-11 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         
'C28 H28 Cl2 N10 O4 Zn, 0.5(C H2 Cl2), 1.5(H2 O)'
_chemical_formula_sum            'C28.50 H32 Cl3 N10 O5.50 Zn'
_chemical_formula_weight         774.36

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.269(5)
_cell_length_b                   17.848(4)
_cell_length_c                   28.167(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6671(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    155
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             3184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.03
0 -1 0 0.032
0 0 1 0.076
0 0 -1 0.141
-3 -4 -2 0.087
6 8 4 0.017
-12 1 11 0.082

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_reflns_number            161999
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7678
_reflns_number_gt                4755
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7678
_refine_ls_number_parameters     440
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_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
Zn Zn 0.16355(4) 0.09754(3) 0.11992(2) 0.02437(17) Uani 1 1 d . . . . .
Cl1 Cl 0.09981(10) -0.01406(7) 0.10223(5) 0.0407(4) Uani 1 1 d . . . . .
Cl2 Cl 0.07647(9) 0.18772(7) 0.15478(4) 0.0272(3) Uani 1 1 d . . . . .
N1A N 0.1598(3) 0.3825(2) 0.17076(15) 0.0265(9) Uani 1 1 d . . . . .
C1A C 0.0936(4) 0.4083(3) 0.20886(19) 0.0314(11) Uani 1 1 d . . . . .
H11A H 0.1190 0.3901 0.2394 0.047 Uiso 1 1 calc R U . . .
H12A H 0.0920 0.4632 0.2091 0.047 Uiso 1 1 calc R U . . .
H13A H 0.0253 0.3890 0.2036 0.047 Uiso 1 1 calc R U . . .
C2A C 0.1369(4) 0.4021(3) 0.12533(18) 0.0283(11) Uani 1 1 d . . . . .
O2A O 0.0677(3) 0.4449(2) 0.11600(14) 0.0376(9) Uani 1 1 d . . . . .
N3A N 0.1955(3) 0.3706(2) 0.08905(15) 0.0289(9) Uani 1 1 d . . . . .
C3A C 0.1724(4) 0.3951(3) 0.04048(19) 0.0383(13) Uani 1 1 d . . . . .
H31A H 0.1146 0.4292 0.0410 0.057 Uiso 1 1 calc R U . . .
H32A H 0.2310 0.4211 0.0271 0.057 Uiso 1 1 calc R U . . .
H33A H 0.1563 0.3513 0.0209 0.057 Uiso 1 1 calc R U . . .
C4A C 0.2758(3) 0.3217(3) 0.09541(17) 0.0244(10) Uani 1 1 d . . . . .
O4A O 0.3216(3) 0.29655(19) 0.06141(12) 0.0292(8) Uani 1 1 d . . . . .
C4AA C 0.2968(3) 0.3039(3) 0.14502(16) 0.0220(10) Uani 1 1 d . . . . .
N5A N 0.3691(3) 0.2538(2) 0.15519(13) 0.0215(8) Uani 1 1 d . . . . .
C6A C 0.3868(3) 0.2372(2) 0.20060(16) 0.0207(9) Uani 1 1 d . . . . .
C7A C 0.3339(3) 0.2746(3) 0.23716(16) 0.0231(10) Uani 1 1 d . . . . .
C71A C 0.3531(4) 0.2663(3) 0.28958(17) 0.0297(11) Uani 1 1 d . . . . .
H71A H 0.4089 0.2312 0.2946 0.045 Uiso 1 1 calc R U . . .
H72A H 0.3706 0.3152 0.3031 0.045 Uiso 1 1 calc R U . . .
H73A H 0.2923 0.2471 0.3051 0.045 Uiso 1 1 calc R U . . .
N8A N 0.2586(3) 0.3217(2) 0.22697(13) 0.0242(8) Uani 1 1 d . . . . .
C8AA C 0.2395(3) 0.3351(2) 0.18126(16) 0.0223(10) Uani 1 1 d . . . . .
C61A C 0.4664(3) 0.1764(3) 0.20843(15) 0.0217(10) Uani 1 1 d . . . . .
C62A C 0.5695(4) 0.2110(3) 0.21842(18) 0.0287(11) Uani 1 1 d . . . . .
H61A H 0.5887 0.2437 0.1920 0.043 Uiso 1 1 calc R U . . .
H62A H 0.5663 0.2405 0.2477 0.043 Uiso 1 1 calc R U . . .
H63A H 0.6197 0.1711 0.2220 0.043 Uiso 1 1 calc R U . . .
N1B N 0.3280(3) 0.1842(3) -0.04598(14) 0.0332(10) Uani 1 1 d . . . . .
C1B C 0.4146(4) 0.1940(4) -0.0783(2) 0.0499(17) Uani 1 1 d . . . . .
H11B H 0.3914 0.2160 -0.1082 0.075 Uiso 1 1 calc R U . . .
H12B H 0.4642 0.2273 -0.0635 0.075 Uiso 1 1 calc R U . . .
H13B H 0.4457 0.1452 -0.0845 0.075 Uiso 1 1 calc R U . . .
C2B C 0.2321(4) 0.2017(3) -0.06269(18) 0.0357(13) Uani 1 1 d . . . . .
O2B O 0.2189(3) 0.2276(3) -0.10175(15) 0.0622(14) Uani 1 1 d . . . . .
N3B N 0.1504(3) 0.1884(2) -0.03217(15) 0.0308(10) Uani 1 1 d . . . . .
C3B C 0.0485(4) 0.1985(3) -0.05143(19) 0.0367(13) Uani 1 1 d . . . . .
H31B H 0.0529 0.2183 -0.0838 0.055 Uiso 1 1 calc R U . . .
H32B H 0.0135 0.1501 -0.0519 0.055 Uiso 1 1 calc R U . . .
H33B H 0.0111 0.2337 -0.0314 0.055 Uiso 1 1 calc R U . . .
C4B C 0.1587(4) 0.1608(3) 0.01337(17) 0.0265(10) Uani 1 1 d . . . . .
O4B O 0.0859(3) 0.1505(2) 0.03863(12) 0.0367(9) Uani 1 1 d . . . . .
C4AB C 0.2611(3) 0.1460(3) 0.02874(16) 0.0240(10) Uani 1 1 d . . . . .
N5B N 0.2762(3) 0.1268(2) 0.07380(13) 0.0234(8) Uani 1 1 d . . . . .
C6B C 0.3704(3) 0.1132(3) 0.08917(16) 0.0226(10) Uani 1 1 d . . . . .
C7B C 0.4493(3) 0.1094(3) 0.05580(16) 0.0242(10) Uani 1 1 d . . . . .
C71B C 0.5519(3) 0.0765(3) 0.06600(17) 0.0274(11) Uani 1 1 d . . . . .
H71B H 0.5559 0.0622 0.0995 0.041 Uiso 1 1 calc R U . . .
H72B H 0.5624 0.0321 0.0461 0.041 Uiso 1 1 calc R U . . .
H73B H 0.6040 0.1138 0.0590 0.041 Uiso 1 1 calc R U . . .
N8B N 0.4344(3) 0.1313(2) 0.01079(13) 0.0259(9) Uani 1 1 d . . . . .
C8AB C 0.3429(4) 0.1542(3) -0.00178(17) 0.0268(10) Uani 1 1 d . . . . .
C61B C 0.3792(3) 0.1045(2) 0.14214(16) 0.0203(9) Uani 1 1 d . . . . .
C62B C 0.4775(3) 0.1267(3) 0.16351(16) 0.0242(10) Uani 1 1 d . . . . .
H61B H 0.5174 0.1543 0.1395 0.029 Uiso 1 1 calc R U . . .
H62B H 0.5155 0.0809 0.1720 0.029 Uiso 1 1 calc R U . . .
N1F N 0.2982(3) 0.0852(2) 0.16390(13) 0.0211(8) Uani 1 1 d . . . . .
C1F C 0.2860(4) 0.0713(3) 0.21336(16) 0.0228(10) Uani 1 1 d . . . . .
N2F N 0.4400(3) 0.1285(2) 0.24811(13) 0.0244(9) Uani 1 1 d . . . . .
H2F H 0.4834 0.1246 0.2716 0.029 Uiso 1 1 calc R U . . .
C2F C 0.3516(4) 0.0887(3) 0.25141(17) 0.0244(10) Uani 1 1 d . . . . .
C3F C 0.3265(4) 0.0615(3) 0.29716(17) 0.0283(11) Uani 1 1 d . . . . .
H3F H 0.3701 0.0724 0.3230 0.034 Uiso 1 1 calc R U . . .
C4F C 0.2417(4) 0.0201(3) 0.30538(18) 0.0360(12) Uani 1 1 d . . . . .
H4F H 0.2282 0.0018 0.3364 0.043 Uiso 1 1 calc R U . . .
C5F C 0.1753(4) 0.0046(3) 0.26872(18) 0.0329(12) Uani 1 1 d . . . . .
H5F H 0.1155 -0.0232 0.2744 0.040 Uiso 1 1 calc R U . . .
C6F C 0.1980(4) 0.0305(3) 0.22355(18) 0.0279(11) Uani 1 1 d . . . . .
H6F H 0.1523 0.0201 0.1985 0.033 Uiso 1 1 calc R U . . .
C1S C 0.3750(11) 0.4446(6) -0.0429(6) 0.080(5) Uiso 0.5 1 d D . P A 1
H1S H 0.4438 0.4584 -0.0533 0.096 Uiso 0.5 1 calc R U P A 1
H2S H 0.3762 0.4353 -0.0083 0.096 Uiso 0.5 1 calc R U P A 1
Cl1S Cl 0.2855(4) 0.5199(2) -0.05719(15) 0.0760(13) Uani 0.5 1 d D . P A 1
Cl2S Cl 0.3337(5) 0.3660(4) -0.0729(2) 0.141(3) Uani 0.5 1 d D . P A 1
O1W O -0.0039(10) 0.4130(7) 0.3090(4) 0.116(4) Uiso 0.6 1 d . . P B 1
O2W O 0.0820(14) 0.3889(10) 0.3364(7) 0.111(6) Uiso 0.4 1 d . . P C 2
O3W O 0.3110(8) 0.4763(7) -0.0579(4) 0.057(3) Uiso 0.5 1 d . . P D 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
Zn N5B 2.048(4) . ?
Zn N1F 2.186(4) . ?
Zn Cl2 2.2114(13) . ?
Zn Cl1 2.2206(15) . ?
N1A C2A 1.361(6) . ?
N1A C8AA 1.386(6) . ?
N1A C1A 1.462(6) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.222(6) . ?
C2A N3A 1.403(7) . ?
N3A C4A 1.388(6) . ?
N3A C3A 1.469(6) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.220(6) . ?
C4A C4AA 1.460(6) . ?
C4AA N5A 1.343(6) . ?
C4AA C8AA 1.389(6) . ?
N5A C6A 1.334(6) . ?
C6A C7A 1.414(7) . ?
C6A C61A 1.530(6) . ?
C7A N8A 1.337(6) . ?
C7A C71A 1.505(7) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.334(6) . ?
C61A N2F 1.451(6) . ?
C61A C62A 1.527(6) . ?
C61A C62B 1.553(6) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.370(6) . ?
N1B C2B 1.392(7) . ?
N1B C1B 1.476(7) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.207(6) . ?
C2B N3B 1.404(7) . ?
N3B C4B 1.378(6) . ?
N3B C3B 1.468(6) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.213(6) . ?
C4B C4AB 1.451(6) . ?
C4AB N5B 1.329(6) . ?
C4AB C8AB 1.392(7) . ?
N5B C6B 1.346(6) . ?
C6B C7B 1.408(6) . ?
C6B C61B 1.504(6) . ?
C7B N8B 1.341(6) . ?
C7B C71B 1.511(6) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.329(6) . ?
C61B N1F 1.284(6) . ?
C61B C62B 1.491(6) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.424(6) . ?
C1F C6F 1.405(7) . ?
C1F C2F 1.415(7) . ?
N2F C2F 1.374(6) . ?
N2F H2F 0.8800 . ?
C2F C3F 1.417(7) . ?
C3F C4F 1.366(7) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.385(8) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.386(7) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1S Cl2S 1.727(9) . ?
C1S Cl1S 1.838(9) . ?
C1S H1S 0.9900 . ?
C1S H2S 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
N5B Zn N1F 77.80(15) . . ?
N5B Zn Cl2 118.50(11) . . ?
N1F Zn Cl2 104.43(10) . . ?
N5B Zn Cl1 111.38(12) . . ?
N1F Zn Cl1 110.36(10) . . ?
Cl2 Zn Cl1 123.60(6) . . ?
C2A N1A C8AA 121.9(4) . . ?
C2A N1A C1A 118.4(4) . . ?
C8AA N1A C1A 119.6(4) . . ?
N1A C1A H11A 109.5 . . ?
N1A C1A H12A 109.5 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.5 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 122.0(5) . . ?
O2A C2A N3A 120.7(5) . . ?
N1A C2A N3A 117.3(4) . . ?
C4A N3A C2A 125.7(4) . . ?
C4A N3A C3A 117.9(4) . . ?
C2A N3A C3A 116.3(4) . . ?
N3A C3A H31A 109.5 . . ?
N3A C3A H32A 109.5 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.5 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 120.8(4) . . ?
O4A C4A C4AA 125.2(4) . . ?
N3A C4A C4AA 114.0(4) . . ?
N5A C4AA C8AA 120.1(4) . . ?
N5A C4AA C4A 119.0(4) . . ?
C8AA C4AA C4A 120.8(4) . . ?
C6A N5A C4AA 118.6(4) . . ?
N5A C6A C7A 120.4(4) . . ?
N5A C6A C61A 114.7(4) . . ?
C7A C6A C61A 124.9(4) . . ?
N8A C7A C6A 120.8(4) . . ?
N8A C7A C71A 113.5(4) . . ?
C6A C7A C71A 125.7(4) . . ?
C7A C71A H71A 109.5 . . ?
C7A C71A H72A 109.5 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.5 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C8AA N8A C7A 117.5(4) . . ?
N8A C8AA N1A 117.4(4) . . ?
N8A C8AA C4AA 122.2(4) . . ?
N1A C8AA C4AA 120.3(4) . . ?
N2F C61A C62A 108.3(4) . . ?
N2F C61A C6A 111.2(4) . . ?
C62A C61A C6A 111.0(4) . . ?
N2F C61A C62B 108.3(4) . . ?
C62A C61A C62B 107.2(4) . . ?
C6A C61A C62B 110.7(4) . . ?
C61A C62A H61A 109.5 . . ?
C61A C62A H62A 109.5 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.5 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 121.8(4) . . ?
C8AB N1B C1B 119.7(4) . . ?
C2B N1B C1B 118.5(4) . . ?
N1B C1B H11B 109.5 . . ?
N1B C1B H12B 109.5 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.5 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 121.8(5) . . ?
O2B C2B N3B 120.7(5) . . ?
N1B C2B N3B 117.5(4) . . ?
C4B N3B C2B 124.7(4) . . ?
C4B N3B C3B 117.4(4) . . ?
C2B N3B C3B 117.7(4) . . ?
N3B C3B H31B 109.5 . . ?
N3B C3B H32B 109.5 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.5 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 122.5(4) . . ?
O4B C4B C4AB 122.9(4) . . ?
N3B C4B C4AB 114.6(4) . . ?
N5B C4AB C8AB 120.0(4) . . ?
N5B C4AB C4B 118.2(4) . . ?
C8AB C4AB C4B 121.8(4) . . ?
C4AB N5B C6B 119.5(4) . . ?
C4AB N5B Zn 124.2(3) . . ?
C6B N5B Zn 115.3(3) . . ?
N5B C6B C7B 119.0(4) . . ?
N5B C6B C61B 114.2(4) . . ?
C7B C6B C61B 126.8(4) . . ?
N8B C7B C6B 120.5(4) . . ?
N8B C7B C71B 115.2(4) . . ?
C6B C7B C71B 124.2(4) . . ?
C7B C71B H71B 109.5 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C8AB N8B C7B 118.4(4) . . ?
N8B C8AB N1B 119.6(4) . . ?
N8B C8AB C4AB 121.0(4) . . ?
N1B C8AB C4AB 119.4(4) . . ?
N1F C61B C62B 127.7(4) . . ?
N1F C61B C6B 115.9(4) . . ?
C62B C61B C6B 116.1(4) . . ?
C61B C62B C61A 113.5(4) . . ?
C61B C62B H61B 108.9 . . ?
C61A C62B H61B 108.9 . . ?
C61B C62B H62B 108.9 . . ?
C61A C62B H62B 108.9 . . ?
H61B C62B H62B 107.7 . . ?
C61B N1F C1F 127.5(4) . . ?
C61B N1F Zn 112.7(3) . . ?
C1F N1F Zn 118.6(3) . . ?
C6F C1F C2F 118.0(4) . . ?
C6F C1F N1F 112.6(4) . . ?
C2F C1F N1F 129.2(4) . . ?
C2F N2F C61A 124.3(4) . . ?
C2F N2F H2F 117.9 . . ?
C61A N2F H2F 117.9 . . ?
N2F C2F C1F 125.9(4) . . ?
N2F C2F C3F 116.0(4) . . ?
C1F C2F C3F 118.0(4) . . ?
C4F C3F C2F 122.2(5) . . ?
C4F C3F H3F 118.9 . . ?
C2F C3F H3F 118.9 . . ?
C3F C4F C5F 120.3(5) . . ?
C3F C4F H4F 119.8 . . ?
C5F C4F H4F 119.8 . . ?
C4F C5F C6F 118.7(5) . . ?
C4F C5F H5F 120.7 . . ?
C6F C5F H5F 120.7 . . ?
C5F C6F C1F 122.7(5) . . ?
C5F C6F H6F 118.6 . . ?
C1F C6F H6F 118.6 . . ?
Cl2S C1S Cl1S 106.4(6) . . ?
Cl2S C1S H1S 110.5 . . ?
Cl1S C1S H1S 110.5 . . ?
Cl2S C1S H2S 110.5 . . ?
Cl1S C1S H2S 110.5 . . ?
H1S C1S H2S 108.6 . . ?

_refine_diff_density_max         1.445
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_zndlmbzd
_database_code_depnum_ccdc_archive 'CCDC 988019'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-10-11 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         'C28 H28 Br2 N10 O4 Zn, C H2 Cl2'
_chemical_formula_sum            'C29 H30 Br2 Cl2 N10 O4 Zn'
_chemical_formula_weight         878.72

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2260(12)
_cell_length_b                   17.912(3)
_cell_length_c                   28.272(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6697.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    208
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             3520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 1 0.082
0 -12 -1 0.039
6 1 -12 0.09
-6 -1 12 0.08
0 -16 -1 0.094
1 17 1 0.094
-4 1 -8 0.109
5 -1 9 0.057

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.332
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3885
_exptl_absorpt_correction_T_max  0.6177
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            66668
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         5.018
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7649
_reflns_number_gt                5563
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0370P)²+36.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7649
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Zn Zn 0.66023(4) 0.10222(3) 0.62083(2) 0.01590(13) Uani 1 1 d . . . . .
Br1 Br 0.59186(4) -0.01449(3) 0.60400(2) 0.03733(16) Uani 1 1 d . . . . .
Br2 Br 0.57206(3) 0.19956(3) 0.65564(2) 0.02009(12) Uani 1 1 d . . . . .
N1A N 0.6593(3) 0.3900(2) 0.66888(13) 0.0170(8) Uani 1 1 d . . . . .
C1A C 0.5948(3) 0.4166(3) 0.70710(17) 0.0230(10) Uani 1 1 d . . . . .
H11A H 0.6215 0.3990 0.7374 0.035 Uiso 1 1 d R U . . .
H12A H 0.5261 0.3974 0.7026 0.035 Uiso 1 1 d R U . . .
H13A H 0.5935 0.4713 0.7069 0.035 Uiso 1 1 d R U . . .
C2A C 0.6353(3) 0.4085(2) 0.62356(17) 0.0188(9) Uani 1 1 d . . . . .
O2A O 0.5674(2) 0.45182(19) 0.61456(12) 0.0266(8) Uani 1 1 d . . . . .
N3A N 0.6901(3) 0.3752(2) 0.58784(13) 0.0187(8) Uani 1 1 d . . . . .
C3A C 0.6632(4) 0.3969(3) 0.53987(17) 0.0284(11) Uani 1 1 d . . . . .
H31A H 0.7063 0.3702 0.5173 0.043 Uiso 1 1 d R U . . .
H32A H 0.6729 0.4508 0.5361 0.043 Uiso 1 1 d R U . . .
H33A H 0.5922 0.3844 0.5339 0.043 Uiso 1 1 d R U . . .
C4A C 0.7686(3) 0.3249(3) 0.59368(16) 0.0174(9) Uani 1 1 d . . . . .
O4A O 0.8111(2) 0.29781(19) 0.56021(11) 0.0218(7) Uani 1 1 d . . . . .
C4AA C 0.7920(3) 0.3084(3) 0.64288(15) 0.0160(9) Uani 1 1 d . . . . .
N5A N 0.8636(2) 0.2594(2) 0.65264(12) 0.0138(7) Uani 1 1 d . . . . .
C6A C 0.8828(3) 0.2439(2) 0.69736(15) 0.0143(9) Uani 1 1 d . . . . .
C7A C 0.8307(3) 0.2813(2) 0.73405(15) 0.0159(9) Uani 1 1 d . . . . .
C71A C 0.8495(4) 0.2722(3) 0.78559(16) 0.0242(11) Uani 1 1 d . . . . .
H71A H 0.9044 0.2362 0.7904 0.036 Uiso 1 1 d R U . . .
H72A H 0.7879 0.2538 0.8010 0.036 Uiso 1 1 d R U . . .
H73A H 0.8685 0.3204 0.7993 0.036 Uiso 1 1 d R U . . .
N8A N 0.7574(3) 0.3290(2) 0.72394(13) 0.0170(8) Uani 1 1 d . . . . .
C8AA C 0.7381(3) 0.3422(2) 0.67855(15) 0.0163(9) Uani 1 1 d . . . . .
C61A C 0.9631(3) 0.1835(2) 0.70507(15) 0.0144(9) Uani 1 1 d . . . . .
C62A C 1.0656(3) 0.2206(3) 0.71376(15) 0.0173(9) Uani 1 1 d . . . . .
H61A H 1.0826 0.2528 0.6869 0.026 Uiso 1 1 d R U . . .
H62A H 1.1177 0.1821 0.7173 0.026 Uiso 1 1 d R U . . .
H63A H 1.0623 0.2507 0.7426 0.026 Uiso 1 1 d R U . . .
N1B N 0.8155(3) 0.1707(2) 0.45191(13) 0.0221(9) Uani 1 1 d . . . . .
C1B C 0.8996(4) 0.1741(4) 0.41834(17) 0.0351(14) Uani 1 1 d . . . . .
H11B H 0.8746 0.1912 0.3876 0.053 Uiso 1 1 d R U . . .
H12B H 0.9295 0.1243 0.4149 0.053 Uiso 1 1 d R U . . .
H13B H 0.9509 0.2090 0.4301 0.053 Uiso 1 1 d R U . . .
C2B C 0.7199(3) 0.1876(3) 0.43535(17) 0.0234(10) Uani 1 1 d . . . . .
O2B O 0.7042(3) 0.2061(2) 0.39518(12) 0.0365(10) Uani 1 1 d . . . . .
N3B N 0.6413(3) 0.1826(2) 0.46770(13) 0.0188(8) Uani 1 1 d . . . . .
C3B C 0.5386(3) 0.1960(3) 0.44962(17) 0.0253(11) Uani 1 1 d . . . . .
H31B H 0.5422 0.2116 0.4164 0.038 Uiso 1 1 d R U . . .
H32B H 0.5062 0.2354 0.4683 0.038 Uiso 1 1 d R U . . .
H33B H 0.4989 0.1500 0.4521 0.038 Uiso 1 1 d R U . . .
C4B C 0.6495(3) 0.1603(3) 0.51385(15) 0.0171(9) Uani 1 1 d . . . . .
O4B O 0.5787(2) 0.1531(2) 0.54014(11) 0.0234(7) Uani 1 1 d . . . . .
C4AB C 0.7531(3) 0.1450(2) 0.52846(14) 0.0149(9) Uani 1 1 d . . . . .
N5B N 0.7698(3) 0.1293(2) 0.57342(12) 0.0140(7) Uani 1 1 d . . . . .
C6B C 0.8638(3) 0.1168(2) 0.58866(15) 0.0138(9) Uani 1 1 d . . . . .
C7B C 0.9412(3) 0.1103(2) 0.55483(15) 0.0148(9) Uani 1 1 d . . . . .
C71B C 1.0443(3) 0.0801(3) 0.56511(16) 0.0184(10) Uani 1 1 d . . . . .
H71B H 1.0501 0.0692 0.5990 0.028 Uiso 1 1 d R U . . .
H72B H 1.0953 0.1171 0.5561 0.028 Uiso 1 1 d R U . . .
H73B H 1.0550 0.0342 0.5470 0.028 Uiso 1 1 d R U . . .
N8B N 0.9247(3) 0.1272(2) 0.50945(12) 0.0171(8) Uani 1 1 d . . . . .
C8AB C 0.8319(3) 0.1483(3) 0.49711(15) 0.0174(9) Uani 1 1 d . . . . .
C61B C 0.8751(3) 0.1106(2) 0.64049(15) 0.0143(9) Uani 1 1 d . . . . .
C62B C 0.9736(3) 0.1342(2) 0.66097(15) 0.0146(9) Uani 1 1 d . . . . .
H61B H 1.0121 0.1619 0.6366 0.018 Uiso 1 1 d R U . . .
H62B H 1.0130 0.0891 0.6693 0.018 Uiso 1 1 d R U . . .
N1F N 0.7957(3) 0.0912(2) 0.66295(12) 0.0134(7) Uani 1 1 d . . . . .
N2F N 0.9398(3) 0.1370(2) 0.74453(13) 0.0168(8) Uani 1 1 d . . . . .
H2F H 0.9845 0.1341 0.7675 0.020 Uiso 1 1 d R U . . .
C1F C 0.7856(3) 0.0784(2) 0.71221(15) 0.0143(9) Uani 1 1 d . . . . .
C2F C 0.8528(3) 0.0968(2) 0.74903(15) 0.0162(9) Uani 1 1 d . . . . .
C3F C 0.8308(4) 0.0707(3) 0.79482(16) 0.0233(10) Uani 1 1 d . . . . .
H3F H 0.8763 0.0818 0.8199 0.028 Uiso 1 1 d R U . . .
C4F C 0.7463(4) 0.0299(3) 0.80431(17) 0.0273(11) Uani 1 1 d . . . . .
H4F H 0.7337 0.0129 0.8356 0.033 Uiso 1 1 d R U . . .
C5F C 0.6785(4) 0.0133(3) 0.76849(17) 0.0260(11) Uani 1 1 d . . . . .
H5F H 0.6191 -0.0148 0.7749 0.031 Uiso 1 1 d R U . . .
C6F C 0.6987(3) 0.0382(3) 0.72395(17) 0.0212(10) Uani 1 1 d . . . . .
H6F H 0.6512 0.0275 0.6996 0.025 Uiso 1 1 d R U . . .
C1S C 0.3677(5) 0.0712(4) 0.5460(3) 0.0562(19) Uani 1 1 d . . . . .
H11S H 0.3706 0.0821 0.5117 0.067 Uiso 1 1 d R U . . .
H12S H 0.4376 0.0623 0.5572 0.067 Uiso 1 1 d R U . . .
Cl1 Cl 0.29562(14) -0.00762(10) 0.55543(7) 0.0555(4) Uani 1 1 d . . . . .
Cl2 Cl 0.31611(13) 0.14756(10) 0.57589(7) 0.0560(5) 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
Zn N5B 2.032(3) . ?
Zn N1F 2.160(3) . ?
Zn Br1 2.3268(8) . ?
Zn Br2 2.3171(7) . ?
N1A C2A 1.361(6) . ?
N1A C8AA 1.377(5) . ?
N1A C1A 1.457(6) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.214(5) . ?
C2A N3A 1.378(6) . ?
N3A C4A 1.385(6) . ?
N3A C3A 1.455(6) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.203(5) . ?
C4A C4AA 1.455(6) . ?
C4AA N5A 1.320(6) . ?
C4AA C8AA 1.375(6) . ?
N5A C6A 1.319(5) . ?
C6A C7A 1.414(6) . ?
C6A C61A 1.532(6) . ?
C7A N8A 1.322(6) . ?
C7A C71A 1.487(6) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.330(5) . ?
C61A N2F 1.426(5) . ?
C61A C62A 1.529(6) . ?
C61A C62B 1.534(6) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.357(6) . ?
N1B C2B 1.382(6) . ?
N1B C1B 1.463(6) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.201(6) . ?
C2B N3B 1.388(6) . ?
N3B C4B 1.369(6) . ?
N3B C3B 1.472(6) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.203(5) . ?
C4B C4AB 1.457(6) . ?
C4AB N5B 1.320(5) . ?
C4AB C8AB 1.369(6) . ?
N5B C6B 1.335(5) . ?
C6B C7B 1.406(6) . ?
C6B C61B 1.477(6) . ?
C7B N8B 1.336(6) . ?
C7B C71B 1.495(6) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.331(6) . ?
C61B N1F 1.276(5) . ?
C61B C62B 1.486(6) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.417(5) . ?
N2F C2F 1.363(6) . ?
N2F H2F 0.8800 . ?
C1F C6F 1.398(6) . ?
C1F C2F 1.408(6) . ?
C2F C3F 1.407(6) . ?
C3F C4F 1.362(7) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.385(7) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.362(6) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1S Cl1 1.724(7) . ?
C1S Cl2 1.747(8) . ?
C1S H11S 0.9900 . ?
C1S H12S 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
N5B Zn N1F 78.14(13) . . ?
N5B Zn Br2 117.32(11) . . ?
N1F Zn Br2 104.60(10) . . ?
N5B Zn Br1 110.91(10) . . ?
N1F Zn Br1 110.65(10) . . ?
Br1 Zn Br2 124.57(3) . . ?
C2A N1A C8AA 121.0(4) . . ?
C2A N1A C1A 118.8(4) . . ?
C8AA N1A C1A 120.0(4) . . ?
N1A C1A H11A 109.5 . . ?
N1A C1A H12A 109.5 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.5 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 121.7(4) . . ?
O2A C2A N3A 120.8(4) . . ?
N1A C2A N3A 117.5(4) . . ?
C2A N3A C4A 126.0(4) . . ?
C2A N3A C3A 116.0(4) . . ?
C4A N3A C3A 117.9(4) . . ?
N3A C3A H31A 109.5 . . ?
N3A C3A H32A 109.5 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.5 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 121.3(4) . . ?
O4A C4A C4AA 124.8(4) . . ?
N3A C4A C4AA 113.9(4) . . ?
N5A C4AA C8AA 120.7(4) . . ?
N5A C4AA C4A 119.2(4) . . ?
C8AA C4AA C4A 120.1(4) . . ?
C6A N5A C4AA 118.6(4) . . ?
N5A C6A C7A 120.6(4) . . ?
N5A C6A C61A 114.7(4) . . ?
C7A C6A C61A 124.6(4) . . ?
N8A C7A C6A 120.3(4) . . ?
N8A C7A C71A 113.9(4) . . ?
C6A C7A C71A 125.8(4) . . ?
C7A C71A H71A 109.5 . . ?
C7A C71A H72A 109.5 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.5 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C7A N8A C8AA 117.7(4) . . ?
N8A C8AA C4AA 122.0(4) . . ?
N8A C8AA N1A 116.6(4) . . ?
C4AA C8AA N1A 121.4(4) . . ?
N2F C61A C62A 108.6(3) . . ?
N2F C61A C6A 111.9(3) . . ?
C62A C61A C6A 109.3(4) . . ?
N2F C61A C62B 108.6(4) . . ?
C62A C61A C62B 107.5(3) . . ?
C6A C61A C62B 110.7(3) . . ?
C61A C62A H61A 109.5 . . ?
C61A C62A H62A 109.5 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.5 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 122.0(4) . . ?
C8AB N1B C1B 120.2(4) . . ?
C2B N1B C1B 117.8(4) . . ?
N1B C1B H11B 109.5 . . ?
N1B C1B H12B 109.5 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.5 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 122.7(4) . . ?
O2B C2B N3B 120.7(4) . . ?
N1B C2B N3B 116.6(4) . . ?
C4B N3B C2B 126.0(4) . . ?
C4B N3B C3B 116.9(4) . . ?
C2B N3B C3B 116.9(4) . . ?
N3B C3B H31B 109.5 . . ?
N3B C3B H32B 109.5 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.5 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 123.9(4) . . ?
O4B C4B C4AB 122.5(4) . . ?
N3B C4B C4AB 113.6(4) . . ?
N5B C4AB C8AB 120.3(4) . . ?
N5B C4AB C4B 118.1(4) . . ?
C8AB C4AB C4B 121.6(4) . . ?
C4AB N5B C6B 120.1(4) . . ?
C4AB N5B Zn 124.5(3) . . ?
C6B N5B Zn 114.3(3) . . ?
N5B C6B C7B 118.2(4) . . ?
N5B C6B C61B 115.3(4) . . ?
C7B C6B C61B 126.5(4) . . ?
N8B C7B C6B 121.0(4) . . ?
N8B C7B C71B 114.7(4) . . ?
C6B C7B C71B 124.2(4) . . ?
C7B C71B H71B 109.5 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C8AB N8B C7B 117.8(4) . . ?
N8B C8AB N1B 118.5(4) . . ?
N8B C8AB C4AB 121.3(4) . . ?
N1B C8AB C4AB 120.1(4) . . ?
N1F C61B C6B 115.5(4) . . ?
N1F C61B C62B 127.2(4) . . ?
C6B C61B C62B 117.0(4) . . ?
C61B C62B C61A 113.7(3) . . ?
C61B C62B H61B 108.8 . . ?
C61A C62B H61B 108.8 . . ?
C61B C62B H62B 108.8 . . ?
C61A C62B H62B 108.8 . . ?
H61B C62B H62B 107.7 . . ?
C61B N1F C1F 127.6(4) . . ?
C61B N1F Zn 112.5(3) . . ?
C1F N1F Zn 118.6(3) . . ?
C2F N2F C61A 124.3(4) . . ?
C2F N2F H2F 117.8 . . ?
C61A N2F H2F 117.8 . . ?
C6F C1F C2F 117.7(4) . . ?
C6F C1F N1F 113.2(4) . . ?
C2F C1F N1F 129.0(4) . . ?
N2F C2F C3F 115.8(4) . . ?
N2F C2F C1F 126.0(4) . . ?
C3F C2F C1F 118.2(4) . . ?
C4F C3F C2F 121.9(4) . . ?
C4F C3F H3F 119.0 . . ?
C2F C3F H3F 119.0 . . ?
C3F C4F C5F 120.2(4) . . ?
C3F C4F H4F 119.9 . . ?
C5F C4F H4F 119.9 . . ?
C6F C5F C4F 118.7(4) . . ?
C6F C5F H5F 120.7 . . ?
C4F C5F H5F 120.7 . . ?
C5F C6F C1F 123.3(5) . . ?
C5F C6F H6F 118.3 . . ?
C1F C6F H6F 118.3 . . ?
Cl1 C1S Cl2 110.5(4) . . ?
Cl1 C1S H11S 109.5 . . ?
Cl2 C1S H11S 109.5 . . ?
Cl1 C1S H12S 109.6 . . ?
Cl2 C1S H12S 109.6 . . ?
H11S C1S H12S 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2F H2F Br2 0.88 2.73 3.504(4) 147.9 6_657

_refine_diff_density_max         1.185
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_bendiaznyodo
_database_code_depnum_ccdc_archive 'CCDC 988020'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-10-11 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         'C28 H28 I2 N10 O4 Zn, 1.5(C2 H3 N)'
_chemical_formula_sum            'C31 H32.50 I2 N11.50 O4 Zn'
_chemical_formula_weight         949.35

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'
I I -0.4742 1.8119 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5741(11)
_cell_length_b                   18.296(3)
_cell_length_c                   28.833(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7160.9(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    186
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             3736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.15
-1 0 0 0.18
0 1 0 0.13
0 -1 0 0.1
0 0 1 0.05
0 0 -1 0.05
-1 2 0 0.09

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.464
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_T_max  0.7909
_exptl_absorpt_process_details   'SADABS, 2.10, 2003'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_reflns_number            67480
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8219
_reflns_number_gt                5877
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8219
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Zn Zn 0.15934(5) 0.08465(4) 0.11539(2) 0.02387(16) Uani 1 1 d . . . . .
I1 I 0.07968(4) -0.03366(3) 0.09155(2) 0.05287(18) Uani 1 1 d . . . . .
I2 I 0.06254(3) 0.18470(2) 0.15441(2) 0.02844(12) Uani 1 1 d . . . . .
N1A N 0.1652(4) 0.3738(3) 0.16071(19) 0.0288(12) Uani 1 1 d . . . . .
C1A C 0.1006(5) 0.3999(3) 0.1986(2) 0.0327(15) Uani 1 1 d . . . . .
H11A H 0.1266 0.3831 0.2284 0.049 Uiso 1 1 calc R U . . .
H12A H 0.0984 0.4534 0.1982 0.049 Uiso 1 1 calc R U . . .
H13A H 0.0340 0.3805 0.1941 0.049 Uiso 1 1 calc R U . . .
C2A C 0.1423(4) 0.3912(3) 0.1152(2) 0.0282(14) Uani 1 1 d . . . . .
O2A O 0.0780(3) 0.4349(2) 0.10582(18) 0.0373(11) Uani 1 1 d . . . . .
N3A N 0.1965(4) 0.3562(3) 0.0808(2) 0.0306(12) Uani 1 1 d . . . . .
C3A C 0.1711(5) 0.3782(4) 0.0334(2) 0.0371(16) Uani 1 1 d . . . . .
H31A H 0.2122 0.3513 0.0113 0.056 Uiso 1 1 calc R U . . .
H32A H 0.1015 0.3674 0.0275 0.056 Uiso 1 1 calc R U . . .
H33A H 0.1826 0.4308 0.0298 0.056 Uiso 1 1 calc R U . . .
C4A C 0.2741(4) 0.3069(3) 0.0872(2) 0.0258(13) Uani 1 1 d . . . . .
O4A O 0.3176(3) 0.2802(2) 0.05489(15) 0.0274(9) Uani 1 1 d . . . . .
C4AA C 0.2944(4) 0.2910(3) 0.1366(2) 0.0214(12) Uani 1 1 d . . . . .
N5A N 0.3613(3) 0.2409(3) 0.14699(17) 0.0211(10) Uani 1 1 d . . . . .
C6A C 0.3774(4) 0.2258(3) 0.1912(2) 0.0227(12) Uani 1 1 d . . . . .
C7A C 0.3273(4) 0.2637(3) 0.2265(2) 0.0268(13) Uani 1 1 d . . . . .
C71A C 0.3447(5) 0.2567(4) 0.2778(2) 0.0359(16) Uani 1 1 d . . . . .
H71A H 0.3967 0.2206 0.2834 0.054 Uiso 1 1 calc R U . . .
H72A H 0.3650 0.3041 0.2904 0.054 Uiso 1 1 calc R U . . .
H73A H 0.2839 0.2408 0.2930 0.054 Uiso 1 1 calc R U . . .
N8A N 0.2571(4) 0.3121(3) 0.21621(18) 0.0268(11) Uani 1 1 d . . . . .
C8AA C 0.2400(4) 0.3248(3) 0.1717(2) 0.0253(13) Uani 1 1 d . . . . .
C61A C 0.4537(4) 0.1649(3) 0.2004(2) 0.0221(12) Uani 1 1 d . . . . .
C62A C 0.5555(4) 0.2001(4) 0.2098(2) 0.0293(14) Uani 1 1 d . . . . .
H61A H 0.5739 0.2312 0.1835 0.044 Uiso 1 1 calc R U . . .
H62A H 0.5521 0.2297 0.2381 0.044 Uiso 1 1 calc R U . . .
H63A H 0.6050 0.1616 0.2138 0.044 Uiso 1 1 calc R U . . .
N1B N 0.3210(3) 0.1803(3) -0.04493(17) 0.0252(11) Uani 1 1 d . . . . .
C1B C 0.4058(5) 0.1915(4) -0.0757(2) 0.0359(16) Uani 1 1 d . . . . .
H11B H 0.3843 0.2167 -0.1039 0.054 Uiso 1 1 calc R U . . .
H12B H 0.4554 0.2212 -0.0597 0.054 Uiso 1 1 calc R U . . .
H13B H 0.4343 0.1441 -0.0839 0.054 Uiso 1 1 calc R U . . .
C2B C 0.2287(5) 0.2053(3) -0.0595(2) 0.0301(14) Uani 1 1 d . . . . .
O2B O 0.2183(3) 0.2386(3) -0.09551(17) 0.0434(13) Uani 1 1 d . . . . .
N3B N 0.1485(3) 0.1891(3) -0.03091(18) 0.0249(11) Uani 1 1 d . . . . .
C3B C 0.0495(4) 0.2123(4) -0.0473(2) 0.0326(15) Uani 1 1 d . . . . .
H31B H 0.0554 0.2349 -0.0780 0.049 Uiso 1 1 calc R U . . .
H32B H 0.0062 0.1696 -0.0493 0.049 Uiso 1 1 calc R U . . .
H33B H 0.0216 0.2477 -0.0254 0.049 Uiso 1 1 calc R U . . .
C4B C 0.1534(4) 0.1559(3) 0.0122(2) 0.0251(13) Uani 1 1 d . . . . .
O4B O 0.0814(3) 0.1458(3) 0.03625(15) 0.0338(11) Uani 1 1 d . . . . .
C4AB C 0.2542(4) 0.1363(3) 0.0265(2) 0.0234(12) Uani 1 1 d . . . . .
N5B N 0.2683(3) 0.1152(3) 0.06975(16) 0.0206(10) Uani 1 1 d . . . . .
C6B C 0.3595(4) 0.1012(3) 0.08472(19) 0.0190(11) Uani 1 1 d . . . . .
C7B C 0.4367(4) 0.0983(3) 0.0519(2) 0.0228(12) Uani 1 1 d . . . . .
C71B C 0.5362(4) 0.0652(3) 0.0612(2) 0.0239(12) Uani 1 1 d . . . . .
H71B H 0.5396 0.0490 0.0935 0.036 Uiso 1 1 calc R U . . .
H72B H 0.5464 0.0233 0.0406 0.036 Uiso 1 1 calc R U . . .
H73B H 0.5875 0.1018 0.0555 0.036 Uiso 1 1 calc R U . . .
N8B N 0.4232(3) 0.1225(3) 0.00859(17) 0.0232(10) Uani 1 1 d . . . . .
C8AB C 0.3338(4) 0.1458(3) -0.0031(2) 0.0215(12) Uani 1 1 d . . . . .
C61B C 0.3696(4) 0.0926(3) 0.1358(2) 0.0199(11) Uani 1 1 d . . . . .
C62B C 0.4654(4) 0.1153(3) 0.1569(2) 0.0230(12) Uani 1 1 d . . . . .
H61B H 0.5046 0.1418 0.1333 0.028 Uiso 1 1 calc R U . . .
H62B H 0.5027 0.0709 0.1657 0.028 Uiso 1 1 calc R U . . .
N1F N 0.2913(3) 0.0732(2) 0.15803(16) 0.0204(10) Uani 1 1 d . . . . .
C1F C 0.2800(4) 0.0604(3) 0.2066(2) 0.0250(13) Uani 1 1 d . . . . .
N2F N 0.4287(4) 0.1196(3) 0.23953(17) 0.0253(11) Uani 1 1 d . . . . .
H2F H 0.4712 0.1173 0.2626 0.030 Uiso 1 1 calc R U . . .
C2F C 0.3437(5) 0.0798(3) 0.2434(2) 0.0282(13) Uani 1 1 d . . . . .
C3F C 0.3198(5) 0.0555(4) 0.2886(2) 0.0377(16) Uani 1 1 d . . . . .
H3F H 0.3629 0.0672 0.3135 0.045 Uiso 1 1 calc R U . . .
C4F C 0.2371(6) 0.0157(4) 0.2976(3) 0.049(2) Uani 1 1 d . . . . .
H4F H 0.2238 0.0000 0.3284 0.059 Uiso 1 1 calc R U . . .
C5F C 0.1715(5) -0.0021(4) 0.2617(2) 0.0392(17) Uani 1 1 d . . . . .
H5F H 0.1129 -0.0290 0.2677 0.047 Uiso 1 1 calc R U . . .
C6F C 0.1944(5) 0.0202(3) 0.2178(2) 0.0318(14) Uani 1 1 d . . . . .
H6F H 0.1503 0.0081 0.1935 0.038 Uiso 1 1 calc R U . . .
C1S C 0.3057(5) 0.4686(4) -0.0623(3) 0.0386(17) Uani 1 1 d . . . . .
N1S N 0.2610(5) 0.5201(4) -0.0645(3) 0.0559(19) Uani 1 1 d . . . . .
C2S C 0.3612(6) 0.4006(4) -0.0599(4) 0.058(2) Uani 1 1 d . . . . .
H21S H 0.3574 0.3808 -0.0284 0.086 Uiso 1 1 calc R U . . .
H22S H 0.4302 0.4100 -0.0679 0.086 Uiso 1 1 calc R U . . .
H23S H 0.3333 0.3653 -0.0818 0.086 Uiso 1 1 calc R U . . .
N2S N -0.0189(15) 0.3854(11) 0.2880(7) 0.085(5) Uiso 0.5 1 d . . P . .
C3S C 0.0480(15) 0.3875(11) 0.3127(7) 0.062(5) Uiso 0.5 1 d . . P . .
C4S C 0.1337(17) 0.3876(13) 0.3408(8) 0.085(7) Uiso 0.5 1 d . . P . .
H41S H 0.1532 0.3371 0.3475 0.128 Uiso 0.5 1 calc R U P . .
H42S H 0.1199 0.4132 0.3700 0.128 Uiso 0.5 1 calc R U P . .
H43S H 0.1872 0.4125 0.3244 0.128 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N5B 2.057(5) . ?
Zn N1F 2.183(5) . ?
Zn I1 2.5153(9) . ?
Zn I2 2.5186(8) . ?
N1A C2A 1.385(8) . ?
N1A C8AA 1.390(7) . ?
N1A C1A 1.480(8) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.215(7) . ?
C2A N3A 1.393(9) . ?
N3A C4A 1.399(8) . ?
N3A C3A 1.464(8) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.206(7) . ?
C4A C4AA 1.479(8) . ?
C4AA N5A 1.324(7) . ?
C4AA C8AA 1.396(9) . ?
N5A C6A 1.323(7) . ?
C6A C7A 1.406(8) . ?
C6A C61A 1.545(8) . ?
C7A N8A 1.334(7) . ?
C7A C71A 1.504(9) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.325(8) . ?
C61A N2F 1.441(7) . ?
C61A C62A 1.549(8) . ?
C61A C62B 1.556(8) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.373(7) . ?
N1B C2B 1.397(8) . ?
N1B C1B 1.467(8) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.214(8) . ?
C2B N3B 1.396(8) . ?
N3B C4B 1.385(8) . ?
N3B C3B 1.487(7) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.213(7) . ?
C4B C4AB 1.473(8) . ?
C4AB N5B 1.320(7) . ?
C4AB C8AB 1.388(8) . ?
N5B C6B 1.336(7) . ?
C6B C7B 1.412(8) . ?
C6B C61B 1.487(8) . ?
C7B N8B 1.337(8) . ?
C7B C71B 1.505(8) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.329(7) . ?
C61B N1F 1.292(7) . ?
C61B C62B 1.494(8) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.428(7) . ?
C1F C6F 1.412(8) . ?
C1F C2F 1.415(9) . ?
N2F C2F 1.370(8) . ?
N2F H2F 0.8800 . ?
C2F C3F 1.414(9) . ?
C3F C4F 1.362(10) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.406(11) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.365(9) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1S N1S 1.122(9) . ?
C1S C2S 1.456(10) . ?
C2S H21S 0.9800 . ?
C2S H22S 0.9800 . ?
C2S H23S 0.9800 . ?
N2S C3S 1.16(2) . ?
C3S C4S 1.42(3) . ?
C4S H41S 0.9800 . ?
C4S H42S 0.9800 . ?
C4S H43S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5B Zn N1F 78.25(18) . . ?
N5B Zn I1 111.58(13) . . ?
N1F Zn I1 115.10(12) . . ?
N5B Zn I2 117.62(13) . . ?
N1F Zn I2 104.26(12) . . ?
I1 Zn I2 121.56(3) . . ?
C2A N1A C8AA 121.8(5) . . ?
C2A N1A C1A 119.4(5) . . ?
C8AA N1A C1A 118.3(5) . . ?
N1A C1A H11A 109.5 . . ?
N1A C1A H12A 109.5 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.5 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 121.6(6) . . ?
O2A C2A N3A 121.6(6) . . ?
N1A C2A N3A 116.8(5) . . ?
C2A N3A C4A 126.8(6) . . ?
C2A N3A C3A 114.4(5) . . ?
C4A N3A C3A 118.6(6) . . ?
N3A C3A H31A 109.5 . . ?
N3A C3A H32A 109.5 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.5 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 121.8(6) . . ?
O4A C4A C4AA 124.9(5) . . ?
N3A C4A C4AA 113.3(6) . . ?
N5A C4AA C8AA 120.3(6) . . ?
N5A C4AA C4A 118.8(5) . . ?
C8AA C4AA C4A 120.8(5) . . ?
C6A N5A C4AA 118.5(5) . . ?
N5A C6A C7A 120.9(5) . . ?
N5A C6A C61A 115.3(5) . . ?
C7A C6A C61A 123.8(5) . . ?
N8A C7A C6A 120.9(6) . . ?
N8A C7A C71A 112.8(5) . . ?
C6A C7A C71A 126.4(5) . . ?
C7A C71A H71A 109.5 . . ?
C7A C71A H72A 109.5 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.5 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C8AA N8A C7A 117.1(5) . . ?
N8A C8AA N1A 117.4(6) . . ?
N8A C8AA C4AA 122.2(5) . . ?
N1A C8AA C4AA 120.5(6) . . ?
N2F C61A C6A 113.0(5) . . ?
N2F C61A C62A 108.2(5) . . ?
C6A C61A C62A 109.2(5) . . ?
N2F C61A C62B 108.7(5) . . ?
C6A C61A C62B 110.6(5) . . ?
C62A C61A C62B 107.0(5) . . ?
C61A C62A H61A 109.5 . . ?
C61A C62A H62A 109.5 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.5 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 121.9(5) . . ?
C8AB N1B C1B 119.7(5) . . ?
C2B N1B C1B 118.5(5) . . ?
N1B C1B H11B 109.5 . . ?
N1B C1B H12B 109.5 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.5 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N3B 121.4(6) . . ?
O2B C2B N1B 121.7(6) . . ?
N3B C2B N1B 116.9(5) . . ?
C4B N3B C2B 125.8(5) . . ?
C4B N3B C3B 117.0(5) . . ?
C2B N3B C3B 117.2(5) . . ?
N3B C3B H31B 109.5 . . ?
N3B C3B H32B 109.5 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.5 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 122.8(5) . . ?
O4B C4B C4AB 123.5(6) . . ?
N3B C4B C4AB 113.7(5) . . ?
N5B C4AB C8AB 120.3(5) . . ?
N5B C4AB C4B 118.1(5) . . ?
C8AB C4AB C4B 121.4(5) . . ?
C4AB N5B C6B 119.7(5) . . ?
C4AB N5B Zn 125.4(4) . . ?
C6B N5B Zn 114.1(4) . . ?
N5B C6B C7B 118.5(5) . . ?
N5B C6B C61B 115.2(5) . . ?
C7B C6B C61B 126.3(5) . . ?
N8B C7B C6B 120.8(5) . . ?
N8B C7B C71B 115.0(5) . . ?
C6B C7B C71B 124.1(5) . . ?
C7B C71B H71B 109.5 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C8AB N8B C7B 117.8(5) . . ?
N8B C8AB N1B 119.1(5) . . ?
N8B C8AB C4AB 121.1(5) . . ?
N1B C8AB C4AB 119.9(5) . . ?
N1F C61B C6B 116.4(5) . . ?
N1F C61B C62B 126.2(5) . . ?
C6B C61B C62B 117.0(5) . . ?
C61B C62B C61A 113.6(5) . . ?
C61B C62B H61B 108.8 . . ?
C61A C62B H61B 108.8 . . ?
C61B C62B H62B 108.8 . . ?
C61A C62B H62B 108.8 . . ?
H61B C62B H62B 107.7 . . ?
C61B N1F C1F 128.4(5) . . ?
C61B N1F Zn 111.7(4) . . ?
C1F N1F Zn 118.7(4) . . ?
C6F C1F C2F 117.4(6) . . ?
C6F C1F N1F 113.5(5) . . ?
C2F C1F N1F 129.0(5) . . ?
C2F N2F C61A 124.6(5) . . ?
C2F N2F H2F 117.7 . . ?
C61A N2F H2F 117.7 . . ?
N2F C2F C3F 115.8(6) . . ?
N2F C2F C1F 125.9(6) . . ?
C3F C2F C1F 118.2(6) . . ?
C4F C3F C2F 122.2(7) . . ?
C4F C3F H3F 118.9 . . ?
C2F C3F H3F 118.9 . . ?
C3F C4F C5F 120.4(7) . . ?
C3F C4F H4F 119.8 . . ?
C5F C4F H4F 119.8 . . ?
C6F C5F C4F 117.9(7) . . ?
C6F C5F H5F 121.0 . . ?
C4F C5F H5F 121.0 . . ?
C5F C6F C1F 123.8(7) . . ?
C5F C6F H6F 118.1 . . ?
C1F C6F H6F 118.1 . . ?
N1S C1S C2S 178.3(9) . . ?
C1S C2S H21S 109.5 . . ?
C1S C2S H22S 109.5 . . ?
H21S C2S H22S 109.5 . . ?
C1S C2S H23S 109.5 . . ?
H21S C2S H23S 109.5 . . ?
H22S C2S H23S 109.5 . . ?
N2S C3S C4S 176(2) . . ?
C3S C4S H41S 109.5 . . ?
C3S C4S H42S 109.5 . . ?
H41S C4S H42S 109.5 . . ?
C3S C4S H43S 109.5 . . ?
H41S C4S H43S 109.5 . . ?
H42S C4S H43S 109.5 . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_cdidlmbzd
_database_code_depnum_ccdc_archive 'CCDC 988021'
_audit_update_record             
;
2016-08-21 deposited with the CCDC.
2016-10-11 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         'C28 H28 Cd1 I2 N10 O4'
_chemical_formula_sum            'C28 H28 Cd I2 N10 O4'
_chemical_formula_weight         934.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   14.9882(12)
_cell_length_b                   15.329(4)
_cell_length_c                   14.0635(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3231.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    303
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             1808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.07
-1 0 0 0.1
0 1 0 0.12
0 -1 0 0.15
0 0 1 0.09
0 -1 -2 0.063
0 1 -2 0.071

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.637
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.6482
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            29719
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.803
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7371
_reflns_number_gt                6111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.996

_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2489 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.005(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7371
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
Cd Cd 0.26048(4) 0.10949(4) 0.19020(5) 0.02330(16) Uani 1 1 d . . . . .
I1 I 0.27299(5) 0.25233(5) 0.08047(5) 0.03349(17) Uani 1 1 d . . . . .
I2 I 0.32283(5) -0.05080(4) 0.14621(5) 0.03099(17) Uani 1 1 d . . . . .
N1A N 0.2734(6) -0.2573(5) 0.3216(7) 0.029(2) Uani 1 1 d . . . . .
C1A C 0.3228(9) -0.3409(7) 0.3288(11) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.3205 -0.3620 0.3945 0.065 Uiso 1 1 d R U . . .
H12A H 0.3851 -0.3317 0.3102 0.065 Uiso 1 1 d R U . . .
H13A H 0.2955 -0.3841 0.2866 0.065 Uiso 1 1 d R U . . .
C2A C 0.1897(9) -0.2589(7) 0.2803(9) 0.036(3) Uani 1 1 d . . . . .
O2A O 0.1642(7) -0.3205(6) 0.2337(7) 0.052(2) Uani 1 1 d . . . . .
N3A N 0.1365(6) -0.1845(6) 0.2924(7) 0.033(2) Uani 1 1 d . . . . .
C3A C 0.0506(9) -0.1863(9) 0.2416(9) 0.047(3) Uani 1 1 d . . . . .
H31A H 0.0118 -0.2306 0.2700 0.071 Uiso 1 1 d R U . . .
H32A H 0.0610 -0.2003 0.1745 0.071 Uiso 1 1 d R U . . .
H33A H 0.0220 -0.1290 0.2464 0.071 Uiso 1 1 d R U . . .
C4A C 0.1557(7) -0.1137(7) 0.3502(7) 0.025(2) Uani 1 1 d . . . . .
O4A O 0.1014(5) -0.0586(5) 0.3681(5) 0.0293(16) Uani 1 1 d . . . . .
C4AA C 0.2493(7) -0.1123(7) 0.3841(7) 0.025(2) Uani 1 1 d . . . . .
N5A N 0.2800(6) -0.0425(5) 0.4297(6) 0.0227(17) Uani 1 1 d . . . . .
C6A C 0.3659(7) -0.0407(6) 0.4551(7) 0.024(2) Uani 1 1 d . . . . .
C7A C 0.4237(8) -0.1110(7) 0.4335(7) 0.027(2) Uani 1 1 d . . . . .
C71A C 0.5215(8) -0.1121(8) 0.4524(9) 0.036(3) Uani 1 1 d . . . . .
H71A H 0.5387 -0.0582 0.4852 0.053 Uiso 1 1 d R U . . .
H72A H 0.5363 -0.1624 0.4924 0.053 Uiso 1 1 d R U . . .
H73A H 0.5537 -0.1164 0.3920 0.053 Uiso 1 1 d R U . . .
N8A N 0.3930(6) -0.1819(6) 0.3885(6) 0.0272(18) Uani 1 1 d . . . . .
C8AA C 0.3055(8) -0.1825(7) 0.3665(8) 0.030(2) Uani 1 1 d . . . . .
C61A C 0.3929(7) 0.0390(6) 0.5164(6) 0.0194(19) Uani 1 1 d . . . . .
C62A C 0.4021(8) 0.0088(7) 0.6211(7) 0.030(2) Uani 1 1 d . . . . .
H61A H 0.3452 -0.0156 0.6428 0.044 Uiso 1 1 d R U . . .
H62A H 0.4487 -0.0358 0.6258 0.044 Uiso 1 1 d R U . . .
H63A H 0.4180 0.0588 0.6611 0.044 Uiso 1 1 d R U . . .
N1B N -0.0741(6) 0.1048(6) 0.3548(6) 0.0275(19) Uani 1 1 d . . . . .
C1B C -0.1379(8) 0.1127(10) 0.4327(10) 0.044(3) Uani 1 1 d . . . . .
H11B H -0.1975 0.0967 0.4101 0.065 Uiso 1 1 d R U . . .
H12B H -0.1203 0.0737 0.4845 0.065 Uiso 1 1 d R U . . .
H13B H -0.1387 0.1731 0.4557 0.065 Uiso 1 1 d R U . . .
C2B C -0.1055(7) 0.0724(7) 0.2689(8) 0.031(2) Uani 1 1 d . . . . .
O2B O -0.1813(5) 0.0505(5) 0.2566(7) 0.0372(19) Uani 1 1 d . . . . .
N3B N -0.0422(5) 0.0665(5) 0.1943(7) 0.0280(17) Uani 1 1 d . . . . .
C3B C -0.0756(8) 0.0380(9) 0.0999(9) 0.042(3) Uani 1 1 d . . . . .
H31B H -0.1403 0.0290 0.1028 0.063 Uiso 1 1 d R U . . .
H32B H -0.0620 0.0827 0.0522 0.063 Uiso 1 1 d R U . . .
H33B H -0.0463 -0.0168 0.0822 0.063 Uiso 1 1 d R U . . .
C4B C 0.0477(6) 0.0823(6) 0.2027(8) 0.026(2) Uani 1 1 d . . . . .
O4B O 0.1001(5) 0.0725(5) 0.1368(6) 0.0328(16) Uani 1 1 d . . . . .
C4AB C 0.0760(6) 0.1100(6) 0.2973(7) 0.0207(18) Uani 1 1 d . . . . .
N5B N 0.1625(5) 0.1175(5) 0.3141(6) 0.0197(16) Uani 1 1 d . . . . .
C6B C 0.1920(7) 0.1395(6) 0.3991(7) 0.0197(19) Uani 1 1 d . . . . .
C7B C 0.1277(7) 0.1662(6) 0.4699(7) 0.0219(19) Uani 1 1 d . . . . .
C71B C 0.1515(7) 0.2128(7) 0.5595(8) 0.031(2) Uani 1 1 d . . . . .
H71B H 0.2165 0.2172 0.5647 0.046 Uiso 1 1 d R U . . .
H72B H 0.1255 0.2715 0.5585 0.046 Uiso 1 1 d R U . . .
H73B H 0.1280 0.1804 0.6141 0.046 Uiso 1 1 d R U . . .
N8B N 0.0406(6) 0.1561(5) 0.4548(6) 0.0251(18) Uani 1 1 d . . . . .
C8AB C 0.0139(6) 0.1242(6) 0.3703(7) 0.022(2) Uani 1 1 d . . . . .
C61B C 0.2903(7) 0.1346(6) 0.4156(7) 0.0195(19) Uani 1 1 d . . . . .
C62B C 0.3215(7) 0.1115(6) 0.5135(7) 0.0220(19) Uani 1 1 d . . . . .
H61B H 0.2694 0.0925 0.5515 0.026 Uiso 1 1 d R U . . .
H62B H 0.3461 0.1645 0.5439 0.026 Uiso 1 1 d R U . . .
N1F N 0.3389(6) 0.1464(5) 0.3405(6) 0.0232(17) Uani 1 1 d . . . . .
N2F N 0.4776(6) 0.0745(5) 0.4868(6) 0.0242(17) Uani 1 1 d . . . . .
H2F H 0.5218 0.0707 0.5278 0.029 Uiso 1 1 d R U . . .
C1F C 0.4331(6) 0.1456(6) 0.3355(7) 0.0209(19) Uani 1 1 d . . . . .
C2F C 0.4966(7) 0.1137(6) 0.4018(7) 0.0220(19) Uani 1 1 d . . . . .
C3F C 0.5886(7) 0.1214(7) 0.3785(7) 0.024(2) Uani 1 1 d . . . . .
H3F H 0.6316 0.0994 0.4220 0.029 Uiso 1 1 d R U . . .
C4F C 0.6178(7) 0.1597(6) 0.2952(8) 0.025(2) Uani 1 1 d . . . . .
H4F H 0.6799 0.1637 0.2822 0.030 Uiso 1 1 d R U . . .
C5F C 0.5553(6) 0.1923(6) 0.2299(7) 0.025(2) Uani 1 1 d . . . . .
H5F H 0.5742 0.2197 0.1727 0.030 Uiso 1 1 d R U . . .
C6F C 0.4658(7) 0.1835(6) 0.2506(7) 0.024(2) Uani 1 1 d . . . . .
H6F H 0.4238 0.2043 0.2054 0.029 Uiso 1 1 d 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
Cd N5B 2.282(8) . ?
Cd N1F 2.484(9) . ?
Cd O4B 2.582(7) . ?
Cd I1 2.6853(11) . ?
Cd I2 2.7006(10) . ?
N1A C2A 1.382(17) . ?
N1A C8AA 1.394(13) . ?
N1A C1A 1.484(15) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.212(14) . ?
C2A N3A 1.403(16) . ?
N3A C4A 1.386(14) . ?
N3A C3A 1.472(16) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.199(13) . ?
C4A C4AA 1.482(15) . ?
C4AA N5A 1.329(13) . ?
C4AA C8AA 1.389(15) . ?
N5A C6A 1.337(13) . ?
C6A C7A 1.416(14) . ?
C6A C61A 1.549(13) . ?
C7A N8A 1.339(14) . ?
C7A C71A 1.489(16) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.349(15) . ?
C61A N2F 1.443(13) . ?
C61A C62B 1.545(13) . ?
C61A C62A 1.550(13) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.369(12) . ?
N1B C2B 1.389(14) . ?
N1B C1B 1.459(15) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.196(13) . ?
C2B N3B 1.418(15) . ?
N3B C4B 1.374(12) . ?
N3B C3B 1.485(14) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.224(13) . ?
C4B C4AB 1.460(14) . ?
C4AB N5B 1.323(13) . ?
C4AB C8AB 1.403(14) . ?
N5B C6B 1.319(12) . ?
C6B C7B 1.444(13) . ?
C6B C61B 1.494(14) . ?
C7B N8B 1.331(13) . ?
C7B C71B 1.492(14) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.346(13) . ?
C61B N1F 1.295(13) . ?
C61B C62B 1.495(13) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.414(13) . ?
N2F C2F 1.368(13) . ?
N2F H2F 0.8800 . ?
C1F C6F 1.415(13) . ?
C1F C2F 1.419(14) . ?
C2F C3F 1.423(14) . ?
C3F C4F 1.381(15) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.405(15) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.379(14) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5B Cd N1F 69.0(3) . . ?
N5B Cd O4B 68.6(3) . . ?
N1F Cd O4B 137.6(3) . . ?
N5B Cd I1 116.1(2) . . ?
N1F Cd I1 105.68(18) . . ?
O4B Cd I1 94.42(18) . . ?
N5B Cd I2 116.50(19) . . ?
N1F Cd I2 103.80(19) . . ?
O4B Cd I2 93.19(16) . . ?
I1 Cd I2 125.88(4) . . ?
C2A N1A C8AA 121.2(9) . . ?
C2A N1A C1A 117.8(9) . . ?
C8AA N1A C1A 120.5(10) . . ?
N1A C1A H11A 109.4 . . ?
N1A C1A H12A 109.5 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.5 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 121.8(12) . . ?
O2A C2A N3A 121.4(13) . . ?
N1A C2A N3A 116.8(9) . . ?
C4A N3A C2A 126.1(10) . . ?
C4A N3A C3A 118.8(10) . . ?
C2A N3A C3A 115.1(9) . . ?
N3A C3A H31A 109.5 . . ?
N3A C3A H32A 109.5 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.5 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 122.2(10) . . ?
O4A C4A C4AA 124.3(9) . . ?
N3A C4A C4AA 113.5(9) . . ?
N5A C4AA C8AA 120.0(10) . . ?
N5A C4AA C4A 119.7(9) . . ?
C8AA C4AA C4A 120.3(9) . . ?
C4AA N5A C6A 118.6(9) . . ?
N5A C6A C7A 121.1(9) . . ?
N5A C6A C61A 114.6(8) . . ?
C7A C6A C61A 124.0(9) . . ?
N8A C7A C6A 120.6(10) . . ?
N8A C7A C71A 114.4(9) . . ?
C6A C7A C71A 124.9(10) . . ?
C7A C71A H71A 109.6 . . ?
C7A C71A H72A 109.5 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.3 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C7A N8A C8AA 116.6(9) . . ?
N8A C8AA C4AA 122.9(9) . . ?
N8A C8AA N1A 116.4(9) . . ?
C4AA C8AA N1A 120.6(11) . . ?
N2F C61A C62B 109.3(7) . . ?
N2F C61A C6A 111.6(8) . . ?
C62B C61A C6A 111.8(8) . . ?
N2F C61A C62A 108.0(8) . . ?
C62B C61A C62A 107.5(8) . . ?
C6A C61A C62A 108.5(7) . . ?
C61A C62A H61A 109.4 . . ?
C61A C62A H62A 109.5 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.5 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 122.9(9) . . ?
C8AB N1B C1B 119.6(9) . . ?
C2B N1B C1B 117.4(9) . . ?
N1B C1B H11B 109.5 . . ?
N1B C1B H12B 109.3 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.5 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 123.2(11) . . ?
O2B C2B N3B 120.7(11) . . ?
N1B C2B N3B 116.0(9) . . ?
C4B N3B C2B 125.6(9) . . ?
C4B N3B C3B 117.4(9) . . ?
C2B N3B C3B 117.0(8) . . ?
N3B C3B H31B 109.7 . . ?
N3B C3B H32B 109.5 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.2 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 122.8(10) . . ?
O4B C4B C4AB 122.7(9) . . ?
N3B C4B C4AB 114.5(9) . . ?
C4B O4B Cd 110.5(6) . . ?
N5B C4AB C8AB 120.4(9) . . ?
N5B C4AB C4B 118.2(9) . . ?
C8AB C4AB C4B 121.3(9) . . ?
C6B N5B C4AB 120.8(8) . . ?
C6B N5B Cd 119.4(6) . . ?
C4AB N5B Cd 119.3(6) . . ?
N5B C6B C7B 118.3(9) . . ?
N5B C6B C61B 117.3(8) . . ?
C7B C6B C61B 124.4(8) . . ?
N8B C7B C6B 120.8(9) . . ?
N8B C7B C71B 115.1(8) . . ?
C6B C7B C71B 123.9(9) . . ?
C7B C71B H71B 109.5 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C7B N8B C8AB 118.3(9) . . ?
N8B C8AB N1B 120.4(9) . . ?
N8B C8AB C4AB 120.3(9) . . ?
N1B C8AB C4AB 119.2(9) . . ?
N1F C61B C6B 114.9(8) . . ?
N1F C61B C62B 127.4(9) . . ?
C6B C61B C62B 117.6(8) . . ?
C61B C62B C61A 114.3(8) . . ?
C61B C62B H61B 108.7 . . ?
C61A C62B H61B 108.7 . . ?
C61B C62B H62B 108.7 . . ?
C61A C62B H62B 108.7 . . ?
H61B C62B H62B 107.6 . . ?
C61B N1F C1F 126.9(9) . . ?
C61B N1F Cd 113.4(6) . . ?
C1F N1F Cd 115.3(6) . . ?
C2F N2F C61A 126.9(8) . . ?
C2F N2F H2F 116.4 . . ?
C61A N2F H2F 116.6 . . ?
N1F C1F C6F 112.6(9) . . ?
N1F C1F C2F 129.8(9) . . ?
C6F C1F C2F 117.6(9) . . ?
N2F C2F C1F 125.9(9) . . ?
N2F C2F C3F 116.0(9) . . ?
C1F C2F C3F 118.1(9) . . ?
C4F C3F C2F 122.5(10) . . ?
C4F C3F H3F 118.8 . . ?
C2F C3F H3F 118.7 . . ?
C3F C4F C5F 119.7(9) . . ?
C3F C4F H4F 120.1 . . ?
C5F C4F H4F 120.2 . . ?
C6F C5F C4F 118.4(10) . . ?
C6F C5F H5F 120.8 . . ?
C4F C5F H5F 120.8 . . ?
C5F C6F C1F 123.7(10) . . ?
C5F C6F H6F 118.1 . . ?
C1F C6F H6F 118.2 . . ?

_refine_diff_density_max         1.221
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_hgdlmbzd
_database_code_depnum_ccdc_archive 'CCDC 988022'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-10-11 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         'C28 H28 Hg I2 N10 O4'
_chemical_formula_sum            'C28 H28 Hg I2 N10 O4'
_chemical_formula_weight         1022.99

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'
I I -0.4742 1.8119 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   15.031(5)
_cell_length_b                   15.388(5)
_cell_length_c                   14.032(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3245.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    92
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_F_000             1936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.3
0 1 0 0.25
1 0 1 0.04
-1 0 -1 0.03
-2 0 3 0.112
2 0 -3 0.112
-2 -7 3 0.184

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.695
_shelx_estimated_absorpt_T_min   0.125
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1255
_exptl_absorpt_correction_T_max  0.6164
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            23670
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.931
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             7257
_reflns_number_gt                6089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.952

_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2447 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.073(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7257
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_vrf_PLAT987_hgdlmbzd            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Flack parameter is quite close to zero, even if slightly above
the limits imposed by the CHECKCIF test.
We do not think that performing a BASF/TWIN refinement is justified.
;

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
Hg Hg 0.26838(2) 0.10760(2) 1.14380(4) 0.02147(10) Uani 1 1 d . . . . .
I1 I 0.27405(5) 0.25523(5) 1.24105(6) 0.02996(19) Uani 1 1 d . . . . .
I2 I 0.32485(5) -0.05365(5) 1.17418(6) 0.03035(18) Uani 1 1 d . . . . .
N1A N 0.2700(7) -0.2572(7) 1.0031(8) 0.029(2) Uani 1 1 d . . . . .
C1A C 0.3184(10) -0.3409(9) 1.0016(11) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.2839 -0.3846 1.0364 0.061 Uiso 1 1 d R U . . .
H12A H 0.3264 -0.3598 0.9355 0.061 Uiso 1 1 d R U . . .
H13A H 0.3767 -0.3338 1.0318 0.061 Uiso 1 1 d R U . . .
C2A C 0.1874(9) -0.2583(9) 1.0461(10) 0.036(3) Uani 1 1 d . . . . .
O2A O 0.1597(7) -0.3194(7) 1.0933(8) 0.048(3) Uani 1 1 d . . . . .
N3A N 0.1347(7) -0.1840(7) 1.0326(8) 0.030(2) Uani 1 1 d . . . . .
C3A C 0.0470(9) -0.1860(12) 1.0803(11) 0.046(4) Uani 1 1 d . . . . .
H31A H 0.0109 -0.2329 1.0530 0.068 Uiso 1 1 d R U . . .
H32A H 0.0164 -0.1304 1.0713 0.068 Uiso 1 1 d R U . . .
H33A H 0.0556 -0.1967 1.1485 0.068 Uiso 1 1 d R U . . .
C4A C 0.1545(8) -0.1142(7) 0.9729(9) 0.024(2) Uani 1 1 d . . . . .
O4A O 0.0993(5) -0.0596(6) 0.9544(6) 0.0284(19) Uani 1 1 d . . . . .
C4AA C 0.2477(7) -0.1133(7) 0.9417(8) 0.018(2) Uani 1 1 d . . . . .
N5A N 0.2785(6) -0.0452(6) 0.8947(7) 0.0193(19) Uani 1 1 d . . . . .
C6A C 0.3643(7) -0.0432(7) 0.8692(8) 0.020(2) Uani 1 1 d . . . . .
C7A C 0.4210(8) -0.1139(8) 0.8924(8) 0.021(2) Uani 1 1 d . . . . .
C71A C 0.5185(9) -0.1175(9) 0.8723(12) 0.032(3) Uani 1 1 d . . . . .
H71A H 0.5375 -0.0644 0.8396 0.049 Uiso 1 1 d R U . . .
H72A H 0.5501 -0.1227 0.9331 0.049 Uiso 1 1 d R U . . .
H73A H 0.5320 -0.1680 0.8323 0.049 Uiso 1 1 d R U . . .
N8A N 0.3889(7) -0.1844(6) 0.9373(7) 0.025(2) Uani 1 1 d . . . . .
C8AA C 0.3027(8) -0.1842(7) 0.9596(8) 0.020(2) Uani 1 1 d . . . . .
C61A C 0.3922(7) 0.0357(7) 0.8092(8) 0.020(2) Uani 1 1 d . . . . .
C62A C 0.3996(8) 0.0060(8) 0.7045(8) 0.027(3) Uani 1 1 d . . . . .
H61A H 0.3423 -0.0175 0.6835 0.041 Uiso 1 1 d R U . . .
H62A H 0.4156 0.0559 0.6646 0.041 Uiso 1 1 d R U . . .
H63A H 0.4455 -0.0389 0.6989 0.041 Uiso 1 1 d R U . . .
N1B N -0.0709(6) 0.1043(7) 0.9690(8) 0.028(2) Uani 1 1 d . . . . .
C1B C -0.1330(9) 0.1133(11) 0.8895(11) 0.039(3) Uani 1 1 d . . . . .
H11B H -0.1933 0.0984 0.9105 0.059 Uiso 1 1 d R U . . .
H12B H -0.1322 0.1733 0.8661 0.059 Uiso 1 1 d R U . . .
H13B H -0.1149 0.0739 0.8382 0.059 Uiso 1 1 d R U . . .
C2B C -0.1032(7) 0.0700(8) 1.0539(10) 0.028(3) Uani 1 1 d . . . . .
O2B O -0.1807(5) 0.0485(6) 1.0631(7) 0.036(2) Uani 1 1 d . . . . .
N3B N -0.0417(5) 0.0623(6) 1.1300(7) 0.024(2) Uani 1 1 d . . . . .
C3B C -0.0771(8) 0.0308(10) 1.2212(10) 0.033(3) Uani 1 1 d . . . . .
H31B H -0.1415 0.0223 1.2159 0.050 Uiso 1 1 d R U . . .
H32B H -0.0486 -0.0246 1.2373 0.050 Uiso 1 1 d R U . . .
H33B H -0.0645 0.0734 1.2712 0.050 Uiso 1 1 d R U . . .
C4B C 0.0486(7) 0.0781(7) 1.1237(8) 0.022(2) Uani 1 1 d . . . . .
O4B O 0.0977(5) 0.0658(6) 1.1914(6) 0.031(2) Uani 1 1 d . . . . .
C4AB C 0.0791(7) 0.1073(7) 1.0297(8) 0.019(2) Uani 1 1 d . . . . .
N5B N 0.1660(6) 0.1140(6) 1.0153(6) 0.0168(17) Uani 1 1 d . . . . .
C6B C 0.1944(7) 0.1381(7) 0.9287(8) 0.017(2) Uani 1 1 d . . . . .
C7B C 0.1311(7) 0.1670(7) 0.8602(8) 0.019(2) Uani 1 1 d . . . . .
C71B C 0.1561(8) 0.2154(8) 0.7708(9) 0.027(3) Uani 1 1 d . . . . .
H71B H 0.2210 0.2202 0.7667 0.040 Uiso 1 1 d R U . . .
H72B H 0.1337 0.1837 0.7151 0.040 Uiso 1 1 d R U . . .
H73B H 0.1298 0.2736 0.7723 0.040 Uiso 1 1 d R U . . .
N8B N 0.0449(6) 0.1567(6) 0.8728(7) 0.022(2) Uani 1 1 d . . . . .
C8AB C 0.0191(7) 0.1224(7) 0.9561(8) 0.021(2) Uani 1 1 d . . . . .
C61B C 0.2929(7) 0.1339(7) 0.9105(8) 0.019(2) Uani 1 1 d . . . . .
C62B C 0.3222(7) 0.1089(7) 0.8118(8) 0.017(2) Uani 1 1 d . . . . .
H61B H 0.3471 0.1608 0.7798 0.021 Uiso 1 1 d R U . . .
H62B H 0.2694 0.0901 0.7751 0.021 Uiso 1 1 d R U . . .
N1F N 0.3427(6) 0.1478(6) 0.9830(7) 0.0187(18) Uani 1 1 d . . . . .
N2F N 0.4785(6) 0.0702(6) 0.8371(7) 0.022(2) Uani 1 1 d . . . . .
H2F H 0.5221 0.0646 0.7957 0.026 Uiso 1 1 d R U . . .
C1F C 0.4375(7) 0.1447(8) 0.9873(8) 0.022(2) Uani 1 1 d . . . . .
C2F C 0.4985(8) 0.1105(8) 0.9205(9) 0.020(2) Uani 1 1 d . . . . .
C3F C 0.5903(7) 0.1174(8) 0.9444(10) 0.026(3) Uani 1 1 d . . . . .
H3F H 0.6328 0.0923 0.9024 0.031 Uiso 1 1 d R U . . .
C4F C 0.6198(8) 0.1579(8) 1.0242(9) 0.027(3) Uani 1 1 d . . . . .
H4F H 0.6820 0.1616 1.0360 0.033 Uiso 1 1 d R U . . .
C5F C 0.5603(7) 0.1943(8) 1.0890(8) 0.023(2) Uani 1 1 d . . . . .
H5F H 0.5808 0.2234 1.1445 0.027 Uiso 1 1 d R U . . .
C6F C 0.4703(7) 0.1867(7) 1.0700(8) 0.019(2) Uani 1 1 d . . . . .
H6F H 0.4290 0.2109 1.1139 0.023 Uiso 1 1 d 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
Hg N5B 2.372(9) . ?
Hg N1F 2.593(9) . ?
Hg I1 2.6514(11) . ?
Hg I2 2.6569(11) . ?
N1A C8AA 1.370(15) . ?
N1A C2A 1.381(18) . ?
N1A C1A 1.479(16) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.222(16) . ?
C2A N3A 1.403(18) . ?
N3A C4A 1.394(16) . ?
N3A C3A 1.479(17) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.209(15) . ?
C4A C4AA 1.468(16) . ?
C4AA N5A 1.322(14) . ?
C4AA C8AA 1.393(15) . ?
N5A C6A 1.340(14) . ?
C6A C7A 1.420(15) . ?
C6A C61A 1.535(15) . ?
C7A N8A 1.343(15) . ?
C7A C71A 1.493(18) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.332(15) . ?
C61A N2F 1.455(14) . ?
C61A C62B 1.542(15) . ?
C61A C62A 1.542(16) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.393(14) . ?
N1B C2B 1.390(17) . ?
N1B C1B 1.461(17) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.219(14) . ?
C2B N3B 1.416(16) . ?
N3B C4B 1.382(13) . ?
N3B C3B 1.468(15) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.218(13) . ?
C4B C4AB 1.466(15) . ?
C4AB N5B 1.325(13) . ?
C4AB C8AB 1.391(15) . ?
N5B C6B 1.341(14) . ?
C6B C7B 1.423(15) . ?
C6B C61B 1.505(15) . ?
C7B N8B 1.317(14) . ?
C7B C71B 1.506(16) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.339(16) . ?
C61B N1F 1.281(14) . ?
C61B C62B 1.504(15) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.427(14) . ?
N2F C2F 1.358(16) . ?
N2F H2F 0.8800 . ?
C1F C2F 1.413(16) . ?
C1F C6F 1.417(16) . ?
C2F C3F 1.424(17) . ?
C3F C4F 1.357(19) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.394(17) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.383(15) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5B Hg N1F 66.9(3) . . ?
N5B Hg I1 112.1(2) . . ?
N1F Hg I1 103.3(2) . . ?
N5B Hg I2 111.6(2) . . ?
N1F Hg I2 103.0(2) . . ?
I1 Hg I2 135.02(4) . . ?
C8AA N1A C2A 121.9(11) . . ?
C8AA N1A C1A 122.1(11) . . ?
C2A N1A C1A 116.0(11) . . ?
N1A C1A H11A 109.3 . . ?
N1A C1A H12A 109.4 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.7 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 123.5(13) . . ?
O2A C2A N3A 120.5(13) . . ?
N1A C2A N3A 116.0(11) . . ?
C4A N3A C2A 126.1(11) . . ?
C4A N3A C3A 118.5(12) . . ?
C2A N3A C3A 115.1(11) . . ?
N3A C3A H31A 109.4 . . ?
N3A C3A H32A 110.0 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.1 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 121.3(11) . . ?
O4A C4A C4AA 125.7(11) . . ?
N3A C4A C4AA 113.0(10) . . ?
N5A C4AA C8AA 120.2(10) . . ?
N5A C4AA C4A 119.4(10) . . ?
C8AA C4AA C4A 120.4(10) . . ?
C4AA N5A C6A 119.2(10) . . ?
N5A C6A C7A 120.0(10) . . ?
N5A C6A C61A 115.3(9) . . ?
C7A C6A C61A 124.6(10) . . ?
N8A C7A C6A 120.7(11) . . ?
N8A C7A C71A 114.3(10) . . ?
C6A C7A C71A 125.0(11) . . ?
C7A C71A H71A 110.1 . . ?
C7A C71A H72A 108.3 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 110.0 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C8AA N8A C7A 117.3(10) . . ?
N8A C8AA N1A 116.9(10) . . ?
N8A C8AA C4AA 122.4(10) . . ?
N1A C8AA C4AA 120.6(11) . . ?
N2F C61A C6A 112.6(9) . . ?
N2F C61A C62B 109.6(9) . . ?
C6A C61A C62B 112.3(9) . . ?
N2F C61A C62A 107.4(9) . . ?
C6A C61A C62A 107.9(9) . . ?
C62B C61A C62A 106.7(9) . . ?
C61A C62A H61A 109.4 . . ?
C61A C62A H62A 109.3 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.6 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 121.7(10) . . ?
C8AB N1B C1B 120.1(11) . . ?
C2B N1B C1B 117.9(10) . . ?
N1B C1B H11B 109.8 . . ?
N1B C1B H12B 109.6 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.0 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 121.8(12) . . ?
O2B C2B N3B 121.4(12) . . ?
N1B C2B N3B 116.8(9) . . ?
C4B N3B C2B 125.3(10) . . ?
C4B N3B C3B 118.0(9) . . ?
C2B N3B C3B 116.7(9) . . ?
N3B C3B H31B 109.6 . . ?
N3B C3B H32B 109.3 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.4 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 121.1(10) . . ?
O4B C4B C4AB 124.1(9) . . ?
N3B C4B C4AB 114.7(9) . . ?
N5B C4AB C8AB 120.9(10) . . ?
N5B C4AB C4B 117.9(9) . . ?
C8AB C4AB C4B 121.1(10) . . ?
C4AB N5B C6B 118.2(9) . . ?
C4AB N5B Hg 121.4(7) . . ?
C6B N5B Hg 119.6(7) . . ?
N5B C6B C7B 119.1(10) . . ?
N5B C6B C61B 117.1(9) . . ?
C7B C6B C61B 123.8(10) . . ?
N8B C7B C6B 121.9(10) . . ?
N8B C7B C71B 114.6(10) . . ?
C6B C7B C71B 123.4(10) . . ?
C7B C71B H71B 109.4 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C7B N8B C8AB 116.8(10) . . ?
N8B C8AB N1B 118.3(10) . . ?
N8B C8AB C4AB 121.6(10) . . ?
N1B C8AB C4AB 120.0(10) . . ?
N1F C61B C62B 127.1(10) . . ?
N1F C61B C6B 115.7(10) . . ?
C62B C61B C6B 117.1(9) . . ?
C61B C62B C61A 114.1(9) . . ?
C61B C62B H61B 108.8 . . ?
C61A C62B H61B 108.8 . . ?
C61B C62B H62B 108.6 . . ?
C61A C62B H62B 108.7 . . ?
H61B C62B H62B 107.7 . . ?
C61B N1F C1F 127.7(10) . . ?
C61B N1F Hg 113.6(7) . . ?
C1F N1F Hg 112.7(7) . . ?
C2F N2F C61A 126.6(10) . . ?
C2F N2F H2F 116.6 . . ?
C61A N2F H2F 116.8 . . ?
C2F C1F C6F 119.2(10) . . ?
C2F C1F N1F 129.2(11) . . ?
C6F C1F N1F 111.5(10) . . ?
N2F C2F C1F 126.7(11) . . ?
N2F C2F C3F 116.8(11) . . ?
C1F C2F C3F 116.5(11) . . ?
C4F C3F C2F 123.0(12) . . ?
C4F C3F H3F 118.6 . . ?
C2F C3F H3F 118.4 . . ?
C3F C4F C5F 120.9(11) . . ?
C3F C4F H4F 119.5 . . ?
C5F C4F H4F 119.6 . . ?
C6F C5F C4F 117.9(11) . . ?
C6F C5F H5F 121.0 . . ?
C4F C5F H5F 121.0 . . ?
C5F C6F C1F 122.4(10) . . ?
C5F C6F H6F 118.7 . . ?
C1F C6F H6F 118.8 . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_hghgdlmbzd
_database_code_depnum_ccdc_archive 'CCDC 988023'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-10-11 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         '2(C28 H28 Hg I2 N10 O4), Hg I2, 2(C2 H3 N)'
_chemical_formula_sum            'C60 H62 Hg3 I6 N22 O8'
_chemical_formula_weight         2582.48

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'
I I -0.4742 1.8119 '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      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                   11.257(2)
_cell_length_b                   16.968(2)
_cell_length_c                   19.5916(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.889(9)
_cell_angle_gamma                90
_cell_volume                     3661.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    203
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_F_000             2396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.15
-1 0 0 0.15
0 1 0 0.1
0 -1 0 0.05
0 0 1 0.15
0 0 -1 0.15
1 0 -4 0.122
-2 0 1 0.14

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    8.870
_shelx_estimated_absorpt_T_min   0.158
_shelx_estimated_absorpt_T_max   0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1578
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            55643
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8404
_reflns_number_gt                6299
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8404
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
Hg1 Hg 0.75710(2) 0.01429(2) 0.18501(2) 0.01812(7) Uani 1 1 d . . . . .
I11 I 0.71550(4) -0.04009(3) 0.05332(2) 0.02613(12) Uani 1 1 d . . . . .
I12 I 0.77547(5) -0.06247(3) 0.30422(3) 0.02959(13) Uani 1 1 d . . . . .
N1A N 0.6582(5) 0.1092(3) 0.4213(3) 0.0163(12) Uani 1 1 d . . . . .
C1A C 0.6639(6) 0.0499(4) 0.4769(4) 0.0208(15) Uani 1 1 d . . . . .
H11A H 0.6827 0.0760 0.5225 0.031 Uiso 1 1 d R U . . .
H12A H 0.7275 0.0113 0.4740 0.031 Uiso 1 1 d R U . . .
H13A H 0.5855 0.0230 0.4713 0.031 Uiso 1 1 d R U . . .
C2A C 0.5476(6) 0.1389(4) 0.3885(3) 0.0199(15) Uani 1 1 d . . . . .
O2A O 0.4525(4) 0.1175(3) 0.4037(3) 0.0255(12) Uani 1 1 d . . . . .
N3A N 0.5463(5) 0.1926(4) 0.3356(3) 0.0193(13) Uani 1 1 d . . . . .
C3A C 0.4279(6) 0.2263(5) 0.3047(4) 0.0279(17) Uani 1 1 d . . . . .
H31A H 0.4368 0.2636 0.2680 0.042 Uiso 1 1 d R U . . .
H32A H 0.3722 0.1840 0.2847 0.042 Uiso 1 1 d R U . . .
H33A H 0.3951 0.2538 0.3408 0.042 Uiso 1 1 d R U . . .
C4A C 0.6479(6) 0.2242(4) 0.3142(3) 0.0157(14) Uani 1 1 d . . . . .
O4A O 0.6399(4) 0.2769(3) 0.2724(2) 0.0194(10) Uani 1 1 d . . . . .
C4AA C 0.7618(6) 0.1864(4) 0.3491(3) 0.0134(13) Uani 1 1 d . . . . .
N5A N 0.8629(5) 0.2043(3) 0.3268(3) 0.0149(11) Uani 1 1 d . . . . .
C6A C 0.9675(6) 0.1721(4) 0.3585(3) 0.0149(13) Uani 1 1 d . . . . .
C7A C 0.9731(6) 0.1245(4) 0.4193(3) 0.0164(13) Uani 1 1 d . . . . .
C71A C 1.0869(6) 0.0925(5) 0.4640(4) 0.0243(16) Uani 1 1 d . . . . .
H71A H 1.0673 0.0664 0.5049 0.036 Uiso 1 1 d R U . . .
H72A H 1.1440 0.1357 0.4792 0.036 Uiso 1 1 d R U . . .
H73A H 1.1239 0.0544 0.4371 0.036 Uiso 1 1 d R U . . .
N8A N 0.8703(5) 0.1048(3) 0.4403(3) 0.0179(12) Uani 1 1 d . . . . .
C8AA C 0.7651(6) 0.1336(4) 0.4031(3) 0.0174(14) Uani 1 1 d . . . . .
C61A C 1.0772(5) 0.1951(4) 0.3266(3) 0.0155(13) Uani 1 1 d . . . . .
C62A C 1.1418(6) 0.2651(4) 0.3682(4) 0.0189(14) Uani 1 1 d . . . . .
H61A H 1.0846 0.3089 0.3666 0.028 Uiso 1 1 d R U . . .
H62A H 1.1719 0.2491 0.4168 0.028 Uiso 1 1 d R U . . .
H63A H 1.2102 0.2818 0.3478 0.028 Uiso 1 1 d R U . . .
N1B N 0.4824(5) 0.2876(3) 0.1021(3) 0.0188(12) Uani 1 1 d . . . . .
C1B C 0.4626(7) 0.3690(4) 0.0766(4) 0.0250(16) Uani 1 1 d . . . . .
H11B H 0.5386 0.3986 0.0894 0.037 Uiso 1 1 d R U . . .
H12B H 0.4003 0.3940 0.0977 0.037 Uiso 1 1 d R U . . .
H13B H 0.4357 0.3685 0.0258 0.037 Uiso 1 1 d R U . . .
C2B C 0.3803(6) 0.2424(5) 0.1004(3) 0.0202(15) Uani 1 1 d . . . . .
O2B O 0.2781(4) 0.2673(3) 0.0786(3) 0.0313(13) Uani 1 1 d . . . . .
N3B N 0.3990(5) 0.1652(4) 0.1277(3) 0.0201(13) Uani 1 1 d . . . . .
C3B C 0.2887(6) 0.1194(5) 0.1323(4) 0.0249(16) Uani 1 1 d . . . . .
H31B H 0.2164 0.1512 0.1143 0.037 Uiso 1 1 d R U . . .
H32B H 0.2861 0.0712 0.1044 0.037 Uiso 1 1 d R U . . .
H33B H 0.2908 0.1054 0.1810 0.037 Uiso 1 1 d R U . . .
C4B C 0.5107(6) 0.1298(4) 0.1506(3) 0.0175(14) Uani 1 1 d . . . . .
O4B O 0.5209(4) 0.0633(3) 0.1741(3) 0.0231(11) Uani 1 1 d . . . . .
C4AB C 0.6143(6) 0.1804(4) 0.1458(3) 0.0176(14) Uani 1 1 d . . . . .
N5B N 0.7258(5) 0.1533(3) 0.1714(3) 0.0147(11) Uani 1 1 d . . . . .
C6B C 0.8209(6) 0.1995(4) 0.1725(3) 0.0159(13) Uani 1 1 d . . . . .
C7B C 0.8035(6) 0.2738(4) 0.1396(3) 0.0166(14) Uani 1 1 d . . . . .
C71B C 0.9061(7) 0.3257(4) 0.1256(4) 0.0228(15) Uani 1 1 d . . . . .
H71B H 0.9843 0.3007 0.1447 0.034 Uiso 1 1 d R U . . .
H72B H 0.8975 0.3330 0.0752 0.034 Uiso 1 1 d R U . . .
H73B H 0.9022 0.3771 0.1479 0.034 Uiso 1 1 d R U . . .
N8B N 0.6923(5) 0.3029(3) 0.1153(3) 0.0180(12) Uani 1 1 d . . . . .
C8AB C 0.5975(6) 0.2573(4) 0.1211(3) 0.0192(14) Uani 1 1 d . . . . .
C61B C 0.9405(6) 0.1673(4) 0.2081(3) 0.0150(13) Uani 1 1 d . . . . .
C62B C 1.0333(6) 0.2218(4) 0.2496(3) 0.0140(13) Uani 1 1 d . . . . .
H61B H 0.9979 0.2752 0.2489 0.017 Uiso 1 1 d R U . . .
H62B H 1.1040 0.2248 0.2269 0.017 Uiso 1 1 d R U . . .
N1F N 0.9530(5) 0.0922(3) 0.2033(3) 0.0155(11) Uani 1 1 d . . . . .
N2F N 1.1645(5) 0.1311(3) 0.3299(3) 0.0160(11) Uani 1 1 d . . . . .
H2F H 1.2302 0.1341 0.3631 0.019 Uiso 1 1 d R U . . .
C1F C 1.0575(6) 0.0479(4) 0.2308(3) 0.0132(13) Uani 1 1 d . . . . .
C2F C 1.1553(6) 0.0664(4) 0.2867(3) 0.0139(13) Uani 1 1 d . . . . .
C3F C 1.2534(6) 0.0114(4) 0.3014(4) 0.0178(14) Uani 1 1 d . . . . .
H3F H 1.3190 0.0221 0.3392 0.021 Uiso 1 1 d R U . . .
C4F C 1.2566(6) -0.0559(4) 0.2638(4) 0.0181(14) Uani 1 1 d . . . . .
H4F H 1.3256 -0.0894 0.2741 0.022 Uiso 1 1 d R U . . .
C5F C 1.1583(6) -0.0757(4) 0.2098(4) 0.0200(14) Uani 1 1 d . . . . .
H5F H 1.1583 -0.1234 0.1844 0.024 Uiso 1 1 d R U . . .
C6F C 1.0618(6) -0.0241(4) 0.1947(3) 0.0174(14) Uani 1 1 d . . . . .
H6F H 0.9950 -0.0374 0.1583 0.021 Uiso 1 1 d R U . . .
N1S N 0.4336(10) 0.7901(5) 0.0263(4) 0.062(3) Uani 1 1 d . . . . .
C1S C 0.4220(9) 0.8425(5) 0.0603(4) 0.038(2) Uani 1 1 d . . . . .
C2S C 0.4062(8) 0.9074(5) 0.1053(4) 0.0303(18) Uani 1 1 d . . . . .
H21S H 0.3211 0.9099 0.1096 0.045 Uiso 1 1 d R U . . .
H22S H 0.4286 0.9568 0.0853 0.045 Uiso 1 1 d R U . . .
H23S H 0.4580 0.8994 0.1515 0.045 Uiso 1 1 d R U . . .
Hg2 Hg 0.0000 0.0000 0.0000 0.04870(15) Uani 1 2 d S . P . .
I21 I -0.05350(5) 0.14784(3) 0.00257(3) 0.03468(14) 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
Hg1 N5B 2.392(6) . ?
Hg1 N1F 2.533(5) . ?
Hg1 I12 2.6448(6) . ?
Hg1 I11 2.6888(6) . ?
N1A C2A 1.374(9) . ?
N1A C8AA 1.388(8) . ?
N1A C1A 1.475(9) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.224(8) . ?
C2A N3A 1.377(9) . ?
N3A C4A 1.403(8) . ?
N3A C3A 1.463(9) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.203(8) . ?
C4A C4AA 1.470(9) . ?
C4AA N5A 1.336(8) . ?
C4AA C8AA 1.380(9) . ?
N5A C6A 1.329(8) . ?
C6A C7A 1.429(9) . ?
C6A C61A 1.545(9) . ?
C7A N8A 1.348(8) . ?
C7A C71A 1.497(9) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.347(9) . ?
C61A N2F 1.457(8) . ?
C61A C62A 1.535(9) . ?
C61A C62B 1.555(9) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.372(9) . ?
N1B C2B 1.377(9) . ?
N1B C1B 1.469(9) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.217(8) . ?
C2B N3B 1.414(10) . ?
N3B C4B 1.382(8) . ?
N3B C3B 1.482(9) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
C4B O4B 1.215(9) . ?
C4B C4AB 1.466(10) . ?
C4AB N5B 1.334(8) . ?
C4AB C8AB 1.391(10) . ?
N5B C6B 1.323(9) . ?
C6B C7B 1.411(10) . ?
C6B C61B 1.487(9) . ?
C7B N8B 1.340(9) . ?
C7B C71B 1.522(10) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.341(9) . ?
C61B N1F 1.288(9) . ?
C61B C62B 1.501(9) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.406(8) . ?
N2F C2F 1.378(8) . ?
N2F H2F 0.8800 . ?
C1F C2F 1.418(9) . ?
C1F C6F 1.417(9) . ?
C2F C3F 1.429(9) . ?
C3F C4F 1.364(10) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.405(10) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.379(10) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
N1S C1S 1.135(12) . ?
C1S C2S 1.443(11) . ?
C2S H21S 0.9800 . ?
C2S H22S 0.9800 . ?
C2S H23S 0.9800 . ?
Hg2 I21 2.5828(7) 3 ?
Hg2 I21 2.5828(7) . ?

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
N5B Hg1 N1F 66.74(18) . . ?
N5B Hg1 I12 124.54(13) . . ?
N1F Hg1 I12 102.99(12) . . ?
N5B Hg1 I11 103.83(12) . . ?
N1F Hg1 I11 106.81(12) . . ?
I12 Hg1 I11 130.15(2) . . ?
C2A N1A C8AA 121.3(6) . . ?
C2A N1A C1A 119.6(5) . . ?
C8AA N1A C1A 119.0(6) . . ?
N1A C1A H11A 109.4 . . ?
N1A C1A H12A 109.5 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.5 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 122.0(7) . . ?
O2A C2A N3A 120.3(6) . . ?
N1A C2A N3A 117.6(6) . . ?
C2A N3A C4A 126.5(6) . . ?
C2A N3A C3A 116.0(5) . . ?
C4A N3A C3A 117.2(6) . . ?
N3A C3A H31A 109.5 . . ?
N3A C3A H32A 109.4 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.6 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 122.4(6) . . ?
O4A C4A C4AA 125.2(6) . . ?
N3A C4A C4AA 112.4(6) . . ?
N5A C4AA C8AA 120.5(6) . . ?
N5A C4AA C4A 118.0(6) . . ?
C8AA C4AA C4A 121.5(6) . . ?
C6A N5A C4AA 119.1(6) . . ?
N5A C6A C7A 120.3(6) . . ?
N5A C6A C61A 114.4(6) . . ?
C7A C6A C61A 125.3(6) . . ?
N8A C7A C6A 120.1(6) . . ?
N8A C7A C71A 114.6(6) . . ?
C6A C7A C71A 125.3(6) . . ?
C7A C71A H71A 109.4 . . ?
C7A C71A H72A 109.6 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.4 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C7A N8A C8AA 117.3(6) . . ?
N8A C8AA C4AA 122.1(6) . . ?
N8A C8AA N1A 117.7(6) . . ?
C4AA C8AA N1A 120.2(6) . . ?
N2F C61A C62A 108.2(5) . . ?
N2F C61A C6A 112.5(5) . . ?
C62A C61A C6A 108.1(5) . . ?
N2F C61A C62B 109.6(5) . . ?
C62A C61A C62B 108.2(5) . . ?
C6A C61A C62B 110.1(5) . . ?
C61A C62A H61A 109.5 . . ?
C61A C62A H62A 109.5 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.4 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 122.3(6) . . ?
C8AB N1B C1B 120.9(6) . . ?
C2B N1B C1B 116.6(6) . . ?
N1B C1B H11B 109.4 . . ?
N1B C1B H12B 109.7 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.4 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 122.6(7) . . ?
O2B C2B N3B 120.7(7) . . ?
N1B C2B N3B 116.7(6) . . ?
C4B N3B C2B 125.4(6) . . ?
C4B N3B C3B 118.0(6) . . ?
C2B N3B C3B 116.6(6) . . ?
N3B C3B H31B 109.4 . . ?
N3B C3B H32B 109.5 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.4 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
O4B C4B N3B 122.3(6) . . ?
O4B C4B C4AB 123.6(6) . . ?
N3B C4B C4AB 114.1(6) . . ?
N5B C4AB C8AB 120.2(6) . . ?
N5B C4AB C4B 118.3(6) . . ?
C8AB C4AB C4B 121.3(6) . . ?
C6B N5B C4AB 119.8(6) . . ?
C6B N5B Hg1 118.8(4) . . ?
C4AB N5B Hg1 119.2(5) . . ?
N5B C6B C7B 119.1(6) . . ?
N5B C6B C61B 116.2(6) . . ?
C7B C6B C61B 124.7(6) . . ?
N8B C7B C6B 121.6(6) . . ?
N8B C7B C71B 114.2(6) . . ?
C6B C7B C71B 124.2(6) . . ?
C7B C71B H71B 109.6 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.3 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C7B N8B C8AB 117.3(6) . . ?
N8B C8AB N1B 118.9(6) . . ?
N8B C8AB C4AB 121.2(6) . . ?
N1B C8AB C4AB 119.9(6) . . ?
N1F C61B C6B 115.5(6) . . ?
N1F C61B C62B 125.1(6) . . ?
C6B C61B C62B 119.3(6) . . ?
C61B C62B C61A 113.2(5) . . ?
C61B C62B H61B 108.9 . . ?
C61A C62B H61B 109.0 . . ?
C61B C62B H62B 108.9 . . ?
C61A C62B H62B 109.0 . . ?
H61B C62B H62B 107.8 . . ?
C61B N1F C1F 126.6(6) . . ?
C61B N1F Hg1 114.9(4) . . ?
C1F N1F Hg1 114.2(4) . . ?
C2F N2F C61A 127.1(5) . . ?
C2F N2F H2F 116.4 . . ?
C61A N2F H2F 116.5 . . ?
N1F C1F C2F 129.2(6) . . ?
N1F C1F C6F 112.4(6) . . ?
C2F C1F C6F 118.3(6) . . ?
N2F C2F C1F 126.8(6) . . ?
N2F C2F C3F 116.1(6) . . ?
C1F C2F C3F 117.1(6) . . ?
C4F C3F C2F 122.9(6) . . ?
C4F C3F H3F 118.6 . . ?
C2F C3F H3F 118.5 . . ?
C3F C4F C5F 120.1(6) . . ?
C3F C4F H4F 119.9 . . ?
C5F C4F H4F 120.0 . . ?
C6F C5F C4F 118.3(6) . . ?
C6F C5F H5F 120.9 . . ?
C4F C5F H5F 120.8 . . ?
C5F C6F C1F 123.1(6) . . ?
C5F C6F H6F 118.5 . . ?
C1F C6F H6F 118.4 . . ?
N1S C1S C2S 178.0(10) . . ?
C1S C2S H21S 109.4 . . ?
C1S C2S H22S 109.5 . . ?
H21S C2S H22S 109.5 . . ?
C1S C2S H23S 109.5 . . ?
H21S C2S H23S 109.5 . . ?
H22S C2S H23S 109.5 . . ?
I21 Hg2 I21 180.0 3 . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.226

####################################################################### 
# 
# 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_cdcldlmbzd
_database_code_depnum_ccdc_archive 'CCDC 991525'
_audit_update_record             
;
2016-08-21 deposited with the CCDC.
2016-10-11 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         'C28 H28 Cd Cl2 N10 O4'
_chemical_formula_sum            'C28 H28 Cd Cl2 N10 O4'
_chemical_formula_weight         751.90

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'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   14.8978(19)
_cell_length_b                   15.081(3)
_cell_length_c                   13.166(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2958.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    62
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.05
-1 0 0 0.05
0 1 0 0.16
0 -1 0 0.13
0 0 1 0.05
0 0 -1 0.07
0 1 2 0.062
-2 1 0 0.066

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7458
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_process_details   '(SADABS 2.10, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            28953
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6722
_reflns_number_gt                4981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.997

_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1838 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.04(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6722
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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
Cd Cd 0.26118(3) 0.60437(4) 0.97205(6) 0.02037(16) Uani 1 1 d . . . . .
Cl1 Cl 0.27047(15) 0.73390(16) 1.07870(18) 0.0262(5) Uani 1 1 d . . . . .
Cl2 Cl 0.31538(16) 0.45733(16) 1.0119(2) 0.0278(5) Uani 1 1 d . . . . .
N1A N 0.2995(5) 0.2337(5) 0.8117(6) 0.0226(17) Uani 1 1 d . . . . .
C1A C 0.3506(7) 0.1515(7) 0.7965(9) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.3188 0.1019 0.8285 0.041 Uiso 1 1 d R U . . .
H12A H 0.4102 0.1576 0.8273 0.041 Uiso 1 1 d R U . . .
H13A H 0.3570 0.1400 0.7236 0.041 Uiso 1 1 d R U . . .
C2A C 0.2145(7) 0.2273(6) 0.8531(7) 0.024(2) Uani 1 1 d . . . . .
O2A O 0.1874(5) 0.1583(5) 0.8900(6) 0.0324(17) Uani 1 1 d . . . . .
N3A N 0.1610(5) 0.3031(5) 0.8510(6) 0.0222(17) Uani 1 1 d . . . . .
C3A C 0.0731(6) 0.2974(7) 0.9029(8) 0.029(2) Uani 1 1 d . . . . .
H31A H 0.0483 0.3571 0.9116 0.043 Uiso 1 1 d R U . . .
H32A H 0.0809 0.2695 0.9695 0.043 Uiso 1 1 d R U . . .
H33A H 0.0318 0.2617 0.8618 0.043 Uiso 1 1 d R U . . .
C4A C 0.1793(6) 0.3800(6) 0.7973(8) 0.022(2) Uani 1 1 d . . . . .
O4A O 0.1232(5) 0.4376(5) 0.7850(5) 0.0250(15) Uani 1 1 d . . . . .
C4AA C 0.2730(6) 0.3851(5) 0.7599(7) 0.0170(17) Uani 1 1 d . . . . .
N5A N 0.3008(5) 0.4601(5) 0.7153(6) 0.0188(15) Uani 1 1 d . . . . .
C6A C 0.3866(5) 0.4653(6) 0.6877(7) 0.0163(17) Uani 1 1 d . . . . .
C7A C 0.4472(6) 0.3949(6) 0.7074(7) 0.0179(18) Uani 1 1 d . . . . .
C71A C 0.5471(6) 0.3976(7) 0.6901(8) 0.025(2) Uani 1 1 d . . . . .
H71A H 0.5636 0.4547 0.6600 0.038 Uiso 1 1 d R U . . .
H72A H 0.5784 0.3903 0.7551 0.038 Uiso 1 1 d R U . . .
H73A H 0.5645 0.3496 0.6440 0.038 Uiso 1 1 d R U . . .
N8A N 0.4173(5) 0.3188(5) 0.7486(6) 0.0228(17) Uani 1 1 d . . . . .
C8AA C 0.3304(6) 0.3137(6) 0.7735(7) 0.0217(19) Uani 1 1 d . . . . .
C61A C 0.4139(5) 0.5490(6) 0.6286(7) 0.0170(18) Uani 1 1 d . . . . .
C62A C 0.4288(6) 0.5259(6) 0.5165(7) 0.0214(19) Uani 1 1 d . . . . .
H61A H 0.3744 0.4985 0.4890 0.032 Uiso 1 1 d R U . . .
H62A H 0.4424 0.5801 0.4785 0.032 Uiso 1 1 d R U . . .
H63A H 0.4791 0.4844 0.5104 0.032 Uiso 1 1 d R U . . .
N1B N -0.0684(5) 0.6071(5) 0.7805(6) 0.0214(16) Uani 1 1 d . . . . .
C1B C -0.1305(6) 0.6152(7) 0.6959(8) 0.029(2) Uani 1 1 d . . . . .
H11B H -0.1910 0.5989 0.7184 0.043 Uiso 1 1 d R U . . .
H12B H -0.1306 0.6766 0.6714 0.043 Uiso 1 1 d R U . . .
H13B H -0.1117 0.5756 0.6408 0.043 Uiso 1 1 d R U . . .
C2B C -0.1044(7) 0.5807(6) 0.8736(9) 0.023(2) Uani 1 1 d . . . . .
O2B O -0.1829(4) 0.5650(5) 0.8852(6) 0.0312(17) Uani 1 1 d . . . . .
N3B N -0.0432(5) 0.5730(5) 0.9566(7) 0.026(2) Uani 1 1 d . . . . .
C3B C -0.0834(7) 0.5521(9) 1.0564(9) 0.035(3) Uani 1 1 d . . . . .
H31B H -0.1487 0.5473 1.0494 0.053 Uiso 1 1 d R U . . .
H32B H -0.0592 0.4956 1.0811 0.053 Uiso 1 1 d R U . . .
H33B H -0.0688 0.5993 1.1049 0.053 Uiso 1 1 d R U . . .
O4B O 0.0985(4) 0.5719(5) 1.0224(5) 0.0256(15) Uani 1 1 d . . . . .
C4AB C 0.0806(6) 0.6102(6) 0.8493(7) 0.0192(18) Uani 1 1 d . . . . .
C4B C 0.0491(6) 0.5827(6) 0.9507(7) 0.025(2) Uani 1 1 d . . . . .
N5B N 0.1679(5) 0.6177(5) 0.8359(6) 0.0175(15) Uani 1 1 d . . . . .
C6B C 0.2001(6) 0.6427(6) 0.7456(7) 0.0179(18) Uani 1 1 d . . . . .
C7B C 0.1404(7) 0.6702(7) 0.6696(8) 0.020(2) Uani 1 1 d . . . . .
C71B C 0.1655(6) 0.7178(6) 0.5745(8) 0.024(2) Uani 1 1 d . . . . .
H71B H 0.2309 0.7235 0.5710 0.036 Uiso 1 1 d R U . . .
H72B H 0.1440 0.6842 0.5156 0.036 Uiso 1 1 d R U . . .
H73B H 0.1381 0.7768 0.5744 0.036 Uiso 1 1 d R U . . .
N8B N 0.0509(5) 0.6587(5) 0.6814(6) 0.0210(16) Uani 1 1 d . . . . .
C8AB C 0.0222(6) 0.6263(6) 0.7685(8) 0.0209(19) Uani 1 1 d . . . . .
C61B C 0.3012(5) 0.6385(5) 0.7350(6) 0.0128(17) Uani 1 1 d . . . . .
C62B C 0.3379(6) 0.6199(6) 0.6325(7) 0.0202(19) Uani 1 1 d . . . . .
H61B H 0.3614 0.6760 0.6038 0.024 Uiso 1 1 d R U . . .
H62B H 0.2881 0.5999 0.5883 0.024 Uiso 1 1 d R U . . .
N1F N 0.3464(5) 0.6499(5) 0.8184(6) 0.0200(17) Uani 1 1 d . . . . .
N2F N 0.4960(5) 0.5893(5) 0.6666(6) 0.0203(16) Uani 1 1 d . . . . .
H2F H 0.5421 0.5917 0.6249 0.024 Uiso 1 1 d R U . . .
C1F C 0.4408(6) 0.6524(6) 0.8302(7) 0.0180(18) Uani 1 1 d . . . . .
C2F C 0.5074(6) 0.6238(6) 0.7617(7) 0.0192(19) Uani 1 1 d . . . . .
C3F C 0.5994(6) 0.6342(6) 0.7946(8) 0.022(2) Uani 1 1 d . . . . .
H3F H 0.6461 0.6154 0.7504 0.026 Uiso 1 1 d R U . . .
C4F C 0.6219(6) 0.6693(6) 0.8854(8) 0.023(2) Uani 1 1 d . . . . .
H4F H 0.6833 0.6743 0.9039 0.027 Uiso 1 1 d R U . . .
C5F C 0.5559(5) 0.6983(6) 0.9518(7) 0.021(2) Uani 1 1 d . . . . .
H5F H 0.5715 0.7244 1.0151 0.025 Uiso 1 1 d R U . . .
C6F C 0.4682(6) 0.6889(6) 0.9244(7) 0.0183(18) Uani 1 1 d . . . . .
H6F H 0.4232 0.7076 0.9708 0.022 Uiso 1 1 d 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
Cd N5B 2.277(8) . ?
Cd Cl1 2.410(2) . ?
Cd Cl2 2.417(2) . ?
Cd N1F 2.485(8) . ?
Cd O4B 2.560(7) . ?
N1A C2A 1.382(12) . ?
N1A C8AA 1.386(12) . ?
N1A C1A 1.469(13) . ?
C1A H11A 0.9800 . ?
C1A H12A 0.9800 . ?
C1A H13A 0.9800 . ?
C2A O2A 1.218(11) . ?
C2A N3A 1.393(13) . ?
N3A C4A 1.385(12) . ?
N3A C3A 1.481(12) . ?
C3A H31A 0.9800 . ?
C3A H32A 0.9800 . ?
C3A H33A 0.9800 . ?
C4A O4A 1.216(12) . ?
C4A C4AA 1.482(12) . ?
C4AA N5A 1.339(11) . ?
C4AA C8AA 1.386(12) . ?
N5A C6A 1.332(11) . ?
C6A C7A 1.417(12) . ?
C6A C61A 1.538(12) . ?
C7A N8A 1.345(12) . ?
C7A C71A 1.507(12) . ?
C71A H71A 0.9800 . ?
C71A H72A 0.9800 . ?
C71A H73A 0.9800 . ?
N8A C8AA 1.338(12) . ?
C61A N2F 1.454(11) . ?
C61A C62A 1.533(13) . ?
C61A C62B 1.559(12) . ?
C62A H61A 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H63A 0.9800 . ?
N1B C8AB 1.389(11) . ?
N1B C2B 1.396(13) . ?
N1B C1B 1.454(12) . ?
C1B H11B 0.9800 . ?
C1B H12B 0.9800 . ?
C1B H13B 0.9800 . ?
C2B O2B 1.202(11) . ?
C2B N3B 1.427(14) . ?
N3B C4B 1.386(11) . ?
N3B C3B 1.478(13) . ?
C3B H31B 0.9800 . ?
C3B H32B 0.9800 . ?
C3B H33B 0.9800 . ?
O4B C4B 1.207(11) . ?
C4AB N5B 1.318(11) . ?
C4AB C8AB 1.396(13) . ?
C4AB C4B 1.474(13) . ?
N5B C6B 1.336(11) . ?
C6B C7B 1.402(13) . ?
C6B C61B 1.515(12) . ?
C7B N8B 1.353(13) . ?
C7B C71B 1.490(14) . ?
C71B H71B 0.9800 . ?
C71B H72B 0.9800 . ?
C71B H73B 0.9800 . ?
N8B C8AB 1.319(12) . ?
C61B N1F 1.300(11) . ?
C61B C62B 1.482(12) . ?
C62B H61B 0.9900 . ?
C62B H62B 0.9900 . ?
N1F C1F 1.415(11) . ?
N2F C2F 1.367(12) . ?
N2F H2F 0.8800 . ?
C1F C2F 1.409(13) . ?
C1F C6F 1.417(13) . ?
C2F C3F 1.445(13) . ?
C3F C4F 1.350(14) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.387(13) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.363(12) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5B Cd Cl1 114.99(19) . . ?
N5B Cd Cl2 117.08(19) . . ?
Cl1 Cd Cl2 126.73(9) . . ?
N5B Cd N1F 69.3(3) . . ?
Cl1 Cd N1F 102.75(19) . . ?
Cl2 Cd N1F 105.04(19) . . ?
N5B Cd O4B 69.1(2) . . ?
Cl1 Cd O4B 93.35(17) . . ?
Cl2 Cd O4B 94.86(17) . . ?
N1F Cd O4B 138.4(2) . . ?
C2A N1A C8AA 120.5(8) . . ?
C2A N1A C1A 118.0(8) . . ?
C8AA N1A C1A 120.9(8) . . ?
N1A C1A H11A 109.5 . . ?
N1A C1A H12A 109.5 . . ?
H11A C1A H12A 109.5 . . ?
N1A C1A H13A 109.4 . . ?
H11A C1A H13A 109.5 . . ?
H12A C1A H13A 109.5 . . ?
O2A C2A N1A 121.4(9) . . ?
O2A C2A N3A 121.3(9) . . ?
N1A C2A N3A 117.3(8) . . ?
C4A N3A C2A 125.8(8) . . ?
C4A N3A C3A 117.3(8) . . ?
C2A N3A C3A 116.7(8) . . ?
N3A C3A H31A 109.5 . . ?
N3A C3A H32A 109.5 . . ?
H31A C3A H32A 109.5 . . ?
N3A C3A H33A 109.5 . . ?
H31A C3A H33A 109.5 . . ?
H32A C3A H33A 109.5 . . ?
O4A C4A N3A 122.0(8) . . ?
O4A C4A C4AA 124.5(9) . . ?
N3A C4A C4AA 113.4(8) . . ?
N5A C4AA C8AA 121.4(8) . . ?
N5A C4AA C4A 118.7(8) . . ?
C8AA C4AA C4A 119.8(8) . . ?
C6A N5A C4AA 117.8(8) . . ?
N5A C6A C7A 121.1(8) . . ?
N5A C6A C61A 116.2(7) . . ?
C7A C6A C61A 122.6(7) . . ?
N8A C7A C6A 120.1(8) . . ?
N8A C7A C71A 114.3(8) . . ?
C6A C7A C71A 125.6(9) . . ?
C7A C71A H71A 109.3 . . ?
C7A C71A H72A 109.6 . . ?
H71A C71A H72A 109.5 . . ?
C7A C71A H73A 109.5 . . ?
H71A C71A H73A 109.5 . . ?
H72A C71A H73A 109.5 . . ?
C8AA N8A C7A 117.9(8) . . ?
N8A C8AA N1A 117.4(8) . . ?
N8A C8AA C4AA 121.4(8) . . ?
N1A C8AA C4AA 121.2(8) . . ?
N2F C61A C62A 107.8(7) . . ?
N2F C61A C6A 113.1(7) . . ?
C62A C61A C6A 109.8(7) . . ?
N2F C61A C62B 108.2(7) . . ?
C62A C61A C62B 107.0(7) . . ?
C6A C61A C62B 110.7(7) . . ?
C61A C62A H61A 109.4 . . ?
C61A C62A H62A 109.5 . . ?
H61A C62A H62A 109.5 . . ?
C61A C62A H63A 109.6 . . ?
H61A C62A H63A 109.5 . . ?
H62A C62A H63A 109.5 . . ?
C8AB N1B C2B 122.2(8) . . ?
C8AB N1B C1B 120.9(8) . . ?
C2B N1B C1B 116.9(8) . . ?
N1B C1B H11B 109.4 . . ?
N1B C1B H12B 109.5 . . ?
H11B C1B H12B 109.5 . . ?
N1B C1B H13B 109.5 . . ?
H11B C1B H13B 109.5 . . ?
H12B C1B H13B 109.5 . . ?
O2B C2B N1B 122.8(10) . . ?
O2B C2B N3B 120.5(10) . . ?
N1B C2B N3B 116.7(8) . . ?
C4B N3B C2B 125.6(9) . . ?
C4B N3B C3B 118.3(9) . . ?
C2B N3B C3B 116.1(7) . . ?
N3B C3B H31B 109.5 . . ?
N3B C3B H32B 109.4 . . ?
H31B C3B H32B 109.5 . . ?
N3B C3B H33B 109.6 . . ?
H31B C3B H33B 109.5 . . ?
H32B C3B H33B 109.5 . . ?
C4B O4B Cd 110.4(6) . . ?
N5B C4AB C8AB 119.9(8) . . ?
N5B C4AB C4B 117.4(8) . . ?
C8AB C4AB C4B 122.7(8) . . ?
O4B C4B N3B 123.1(9) . . ?
O4B C4B C4AB 123.5(8) . . ?
N3B C4B C4AB 113.3(8) . . ?
C4AB N5B C6B 119.9(8) . . ?
C4AB N5B Cd 119.3(6) . . ?
C6B N5B Cd 120.4(6) . . ?
N5B C6B C7B 119.4(8) . . ?
N5B C6B C61B 115.3(8) . . ?
C7B C6B C61B 125.3(8) . . ?
N8B C7B C6B 120.3(9) . . ?
N8B C7B C71B 113.9(8) . . ?
C6B C7B C71B 125.6(9) . . ?
C7B C71B H71B 109.4 . . ?
C7B C71B H72B 109.5 . . ?
H71B C71B H72B 109.5 . . ?
C7B C71B H73B 109.5 . . ?
H71B C71B H73B 109.5 . . ?
H72B C71B H73B 109.5 . . ?
C8AB N8B C7B 117.8(8) . . ?
N8B C8AB N1B 119.4(9) . . ?
N8B C8AB C4AB 121.7(8) . . ?
N1B C8AB C4AB 118.8(9) . . ?
N1F C61B C62B 127.2(7) . . ?
N1F C61B C6B 115.6(7) . . ?
C62B C61B C6B 117.3(7) . . ?
C61B C62B C61A 115.3(7) . . ?
C61B C62B H61B 108.4 . . ?
C61A C62B H61B 108.5 . . ?
C61B C62B H62B 108.5 . . ?
C61A C62B H62B 108.4 . . ?
H61B C62B H62B 107.5 . . ?
C61B N1F C1F 127.6(8) . . ?
C61B N1F Cd 112.7(5) . . ?
C1F N1F Cd 115.2(6) . . ?
C2F N2F C61A 125.4(8) . . ?
C2F N2F H2F 117.3 . . ?
C61A N2F H2F 117.3 . . ?
C2F C1F N1F 128.5(8) . . ?
C2F C1F C6F 118.4(8) . . ?
N1F C1F C6F 113.1(8) . . ?
N2F C2F C1F 127.9(9) . . ?
N2F C2F C3F 115.7(8) . . ?
C1F C2F C3F 116.4(9) . . ?
C4F C3F C2F 122.9(9) . . ?
C4F C3F H3F 118.5 . . ?
C2F C3F H3F 118.6 . . ?
C3F C4F C5F 120.4(8) . . ?
C3F C4F H4F 119.8 . . ?
C5F C4F H4F 119.8 . . ?
C6F C5F C4F 118.7(9) . . ?
C6F C5F H5F 120.7 . . ?
C4F C5F H5F 120.6 . . ?
C5F C6F C1F 123.3(8) . . ?
C5F C6F H6F 118.3 . . ?
C1F C6F H6F 118.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2F H2F Cl2 0.88 2.70 3.542(8) 161.4 2_664

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.121

