# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 1830627'
_audit_update_record             
;
2018-03-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6a
_chemical_name_common            6a
_chemical_melting_point          400
_chemical_formula_moiety         'C48 H58 N2 O6 S2'
_chemical_formula_sum            'C48 H58 N2 O6 S2'
_chemical_formula_weight         823.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   7.9035(2)
_cell_length_b                   17.3632(5)
_cell_length_c                   30.8922(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.8180(10)
_cell_angle_gamma                90
_cell_volume                     4229.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9187
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      72.33

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.557
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0.8332
_diffrn_reflns_number            50535
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         72.438
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8309
_reflns_number_gt                8029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+2.1644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8309
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.39725(15) 0.66194(7) 0.44528(4) 0.0190(2) Uani 1 1 d . . . . .
C2 C 0.41230(15) 0.59450(7) 0.42141(4) 0.0190(2) Uani 1 1 d . . . . .
C3 C 0.36393(16) 0.52276(7) 0.43749(4) 0.0193(2) Uani 1 1 d . . . . .
C4 C 0.29726(15) 0.51893(7) 0.47740(4) 0.0191(2) Uani 1 1 d . . . . .
C5 C 0.27891(15) 0.58649(7) 0.50169(4) 0.0190(2) Uani 1 1 d . . . . .
C6 C 0.33036(15) 0.65805(7) 0.48654(4) 0.0189(2) Uani 1 1 d . . . . .
C7 C 0.38494(15) 0.45930(7) 0.41129(4) 0.0193(2) Uani 1 1 d . . . . .
C8 C 0.33406(16) 0.38801(7) 0.42809(4) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.26528(16) 0.38349(7) 0.47025(4) 0.0196(2) Uani 1 1 d . . . . .
C10 C 0.24536(15) 0.45064(7) 0.49534(4) 0.0189(2) Uani 1 1 d . . . . .
C11 C 0.20879(15) 0.57505(7) 0.54110(4) 0.0190(2) Uani 1 1 d . . . . .
C12 C 0.19217(16) 0.64112(7) 0.56729(4) 0.0198(2) Uani 1 1 d . . . . .
C13 C 0.24698(16) 0.71392(7) 0.55262(4) 0.0199(2) Uani 1 1 d . . . . .
C14 C 0.31637(15) 0.72428(7) 0.51179(4) 0.0190(2) Uani 1 1 d . . . . .
C15 C 0.44794(15) 0.73223(7) 0.42863(4) 0.0188(2) Uani 1 1 d . . . . .
C16 C 0.51137(15) 0.73081(7) 0.38644(4) 0.0193(2) Uani 1 1 d . . . . .
C17 C 0.52587(15) 0.66169(7) 0.36268(4) 0.0191(2) Uani 1 1 d . . . . .
C18 C 0.47546(15) 0.59155(7) 0.38085(4) 0.0190(2) Uani 1 1 d . . . . .
C19 C 0.37751(15) 0.79453(7) 0.49236(4) 0.0198(2) Uani 1 1 d . . . . .
C20 C 0.38082(17) 0.86972(8) 0.51589(4) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.52358(19) 0.89070(9) 0.54171(5) 0.0299(3) Uani 1 1 d . . . . .
H21 H 0.616809 0.856421 0.546156 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5269(2) 0.96289(9) 0.56086(5) 0.0342(3) Uani 1 1 d . . . . .
H22 H 0.623041 0.979060 0.578665 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3891(2) 1.01095(8) 0.55376(5) 0.0328(3) Uani 1 1 d . . . . .
H23 H 0.388532 1.060955 0.566236 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2526(2) 0.98459(9) 0.52818(5) 0.0335(3) Uani 1 1 d . . . . .
H24 H 0.157350 1.017694 0.523672 0.040 Uiso 1 1 calc R U . . .
C25 C 0.42141(17) 0.31318(7) 0.36816(4) 0.0217(3) Uani 1 1 d . . . . .
H25A H 0.543983 0.324062 0.373506 0.026 Uiso 1 1 calc R U . . .
H25B H 0.372659 0.350729 0.346671 0.026 Uiso 1 1 calc R U . . .
C26 C 0.39464(18) 0.23207(8) 0.35163(4) 0.0254(3) Uani 1 1 d . . . . .
H26A H 0.271421 0.221609 0.347787 0.031 Uiso 1 1 calc R U . . .
H26B H 0.444247 0.195521 0.373563 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4741(2) 0.21825(8) 0.30879(5) 0.0324(3) Uani 1 1 d . . . . .
H27A H 0.419302 0.252410 0.286351 0.039 Uiso 1 1 calc R U . . .
H27B H 0.595947 0.231830 0.312095 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4563(3) 0.13524(9) 0.29379(5) 0.0427(4) Uani 1 1 d . . . . .
H28A H 0.514499 0.101332 0.315328 0.064 Uiso 1 1 calc R U . . .
H28B H 0.506902 0.129309 0.265877 0.064 Uiso 1 1 calc R U . . .
H28C H 0.335836 0.121480 0.290483 0.064 Uiso 1 1 calc R U . . .
C29 C 0.14575(16) 0.30400(7) 0.52248(4) 0.0212(3) Uani 1 1 d . . . . .
H29A H 0.036073 0.331736 0.520371 0.025 Uiso 1 1 calc R U . . .
H29B H 0.219159 0.328163 0.545900 0.025 Uiso 1 1 calc R U . . .
C30 C 0.11616(17) 0.22063(7) 0.53354(4) 0.0219(3) Uani 1 1 d . . . . .
H30A H 0.225305 0.192463 0.535572 0.026 Uiso 1 1 calc R U . . .
H30B H 0.040939 0.196350 0.510526 0.026 Uiso 1 1 calc R U . . .
C31 C 0.03416(17) 0.21666(8) 0.57688(4) 0.0245(3) Uani 1 1 d . . . . .
H31A H 0.105977 0.245247 0.598913 0.029 Uiso 1 1 calc R U . . .
H31B H -0.077472 0.242660 0.573810 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0093(2) 0.13521(9) 0.59300(5) 0.0346(3) Uani 1 1 d . . . . .
H32A H -0.064879 0.106934 0.571864 0.052 Uiso 1 1 calc R U . . .
H32B H -0.042641 0.136822 0.620918 0.052 Uiso 1 1 calc R U . . .
H32C H 0.119447 0.109244 0.596636 0.052 Uiso 1 1 calc R U . . .
C33 C 0.06674(16) 0.57383(8) 0.62524(4) 0.0222(3) Uani 1 1 d . . . . .
H33A H 0.157758 0.534802 0.629246 0.027 Uiso 1 1 calc R U . . .
H33B H -0.025517 0.552385 0.605583 0.027 Uiso 1 1 calc R U . . .
C34 C 0.00035(17) 0.59490(8) 0.66841(4) 0.0250(3) Uani 1 1 d . . . . .
H34A H -0.058923 0.549673 0.679730 0.030 Uiso 1 1 calc R U . . .
H34B H -0.084098 0.636701 0.663769 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1353(2) 0.62078(11) 0.70227(5) 0.0400(4) Uani 1 1 d . . . . .
H35A H 0.194766 0.666151 0.691182 0.048 Uiso 1 1 calc R U . . .
H35B H 0.219686 0.579029 0.707234 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0634(3) 0.64154(15) 0.74509(6) 0.0587(5) Uani 1 1 d . . . . .
H36A H -0.023619 0.681398 0.740208 0.088 Uiso 1 1 calc R U . . .
H36B H 0.154500 0.660955 0.765247 0.088 Uiso 1 1 calc R U . . .
H36C H 0.012759 0.595690 0.757465 0.088 Uiso 1 1 calc R U . . .
C37 C 0.08219(17) 0.81067(8) 0.58544(4) 0.0247(3) Uani 1 1 d . . . . .
H37A H -0.004971 0.771450 0.590747 0.030 Uiso 1 1 calc R U . . .
H37B H 0.046246 0.839257 0.558666 0.030 Uiso 1 1 calc R U . . .
C38 C 0.10444(19) 0.86508(8) 0.62345(5) 0.0284(3) Uani 1 1 d . . . . .
H38A H 0.211703 0.893953 0.621539 0.034 Uiso 1 1 calc R U . . .
H38B H 0.113390 0.834829 0.650666 0.034 Uiso 1 1 calc R U . . .
C39 C -0.04124(19) 0.92192(8) 0.62513(5) 0.0302(3) Uani 1 1 d . . . . .
H39A H -0.045064 0.954748 0.598880 0.036 Uiso 1 1 calc R U . . .
H39B H -0.149403 0.893126 0.624941 0.036 Uiso 1 1 calc R U . . .
C40 C -0.0244(3) 0.97285(10) 0.66515(6) 0.0447(4) Uani 1 1 d . . . . .
H40A H -0.025058 0.940757 0.691233 0.067 Uiso 1 1 calc R U . . .
H40B H -0.119608 1.009061 0.664578 0.067 Uiso 1 1 calc R U . . .
H40C H 0.082410 1.001589 0.665460 0.067 Uiso 1 1 calc R U . . .
C41 C 0.42469(18) 0.84790(8) 0.35346(5) 0.0293(3) Uani 1 1 d . . . . .
H41A H 0.372900 0.870515 0.378853 0.035 Uiso 1 1 calc R U . . .
H41B H 0.336533 0.818367 0.336299 0.035 Uiso 1 1 calc R U . . .
C42 C 0.4945(2) 0.91086(8) 0.32596(5) 0.0303(3) Uani 1 1 d . . . . .
H42A H 0.582322 0.939606 0.343685 0.036 Uiso 1 1 calc R U . . .
H42B H 0.401978 0.947335 0.317377 0.036 Uiso 1 1 calc R U . . .
C43 C 0.5711(2) 0.88144(9) 0.28543(5) 0.0379(4) Uani 1 1 d . . . . .
H43A H 0.490227 0.845518 0.270149 0.045 Uiso 1 1 calc R U . . .
H43B H 0.675682 0.852260 0.293940 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6139(2) 0.94567(10) 0.25445(5) 0.0417(4) Uani 1 1 d . . . . .
H44A H 0.509959 0.973132 0.244677 0.063 Uiso 1 1 calc R U . . .
H44B H 0.665855 0.923575 0.229331 0.063 Uiso 1 1 calc R U . . .
H44C H 0.693455 0.981656 0.269403 0.063 Uiso 1 1 calc R U . . .
C45 C 0.75253(16) 0.68250(8) 0.31633(4) 0.0234(3) Uani 1 1 d . . . . .
H45A H 0.778494 0.731667 0.331594 0.028 Uiso 1 1 calc R U . . .
H45B H 0.770724 0.690122 0.285226 0.028 Uiso 1 1 calc R U . . .
C46 C 0.87138(18) 0.62080(9) 0.33457(5) 0.0311(3) Uani 1 1 d . . . . .
H46A H 0.845012 0.571868 0.319118 0.037 Uiso 1 1 calc R U . . .
H46B H 0.851225 0.612864 0.365543 0.037 Uiso 1 1 calc R U . . .
C47 C 1.0582(2) 0.63992(12) 0.33078(6) 0.0439(4) Uani 1 1 d . . . . .
H47A H 1.079820 0.692599 0.342098 0.053 Uiso 1 1 calc R U . . .
H47B H 1.127532 0.603937 0.349413 0.053 Uiso 1 1 calc R U . . .
C48 C 1.1164(2) 0.63558(13) 0.28525(7) 0.0541(5) Uani 1 1 d . . . . .
H48A H 1.097144 0.583457 0.273782 0.081 Uiso 1 1 calc R U . . .
H48B H 1.237504 0.647825 0.285709 0.081 Uiso 1 1 calc R U . . .
H48C H 1.052159 0.672631 0.266720 0.081 Uiso 1 1 calc R U . . .
N1 N 0.43755(13) 0.79865(6) 0.45351(4) 0.0208(2) Uani 1 1 d . . . . .
N2 N 0.24492(15) 0.91504(7) 0.50910(4) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.33737(13) 0.31853(5) 0.40784(3) 0.0261(2) Uani 1 1 d . . . . .
O2 O 0.22465(12) 0.31059(5) 0.48216(3) 0.0242(2) Uani 1 1 d . . . . .
O3 O 0.13157(13) 0.64315(5) 0.60740(3) 0.0262(2) Uani 1 1 d . . . . .
O4 O 0.24498(11) 0.77435(5) 0.58110(3) 0.02198(19) Uani 1 1 d . . . . .
O5 O 0.56363(11) 0.79780(5) 0.36765(3) 0.02173(19) Uani 1 1 d . . . . .
O6 O 0.57697(11) 0.66244(5) 0.32096(3) 0.02250(19) Uani 1 1 d . . . . .
S1 S 0.47086(4) 0.49439(2) 0.36225(2) 0.01977(8) Uani 1 1 d . . . . .
S2 S 0.16547(4) 0.47458(2) 0.54676(2) 0.01949(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3931(18) . ?
C1 C15 1.3937(17) . ?
C1 C6 1.4135(17) . ?
C2 C18 1.3801(18) . ?
C2 C3 1.4036(17) . ?
C3 C4 1.3741(18) . ?
C3 C7 1.3839(18) . ?
C4 C10 1.3827(17) . ?
C4 C5 1.4052(17) . ?
C5 C11 1.3852(17) . ?
C5 C6 1.3978(17) . ?
C6 C14 1.3980(17) . ?
C7 C8 1.4111(18) . ?
C7 S1 1.8067(13) . ?
C8 O1 1.3600(15) . ?
C8 C9 1.4463(18) . ?
C9 O2 1.3625(15) . ?
C9 C10 1.4145(18) . ?
C10 S2 1.7967(13) . ?
C11 C12 1.4149(18) . ?
C11 S2 1.7885(13) . ?
C12 O3 1.3582(15) . ?
C12 C13 1.4203(18) . ?
C13 O4 1.3700(15) . ?
C13 C14 1.4198(18) . ?
C14 C19 1.4562(17) . ?
C15 N1 1.3914(16) . ?
C15 C16 1.4275(17) . ?
C16 O5 1.3755(15) . ?
C16 C17 1.4155(18) . ?
C17 O6 1.3759(15) . ?
C17 C18 1.4096(17) . ?
C18 S1 1.7819(13) . ?
C19 N1 1.3216(17) . ?
C19 C20 1.4937(18) . ?
C20 N2 1.3367(18) . ?
C20 C21 1.386(2) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(2) . ?
C23 H23 0.9500 . ?
C24 N2 1.3435(19) . ?
C24 H24 0.9500 . ?
C25 O1 1.4357(15) . ?
C25 C26 1.5082(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5213(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.4344(15) . ?
C29 C30 1.5091(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5276(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5164(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O3 1.4327(15) . ?
C33 C34 1.5104(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.512(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.518(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O4 1.4471(16) . ?
C37 C38 1.5081(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.5200(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.4459(16) . ?
C41 C42 1.5111(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.516(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O6 1.4469(15) . ?
C45 C46 1.5090(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.510(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C2 C1 C15 120.26(11) . . ?
C2 C1 C6 119.17(11) . . ?
C15 C1 C6 120.57(11) . . ?
C18 C2 C1 124.09(12) . . ?
C18 C2 C3 114.33(11) . . ?
C1 C2 C3 121.58(11) . . ?
C4 C3 C7 123.67(12) . . ?
C4 C3 C2 119.36(12) . . ?
C7 C3 C2 116.96(12) . . ?
C3 C4 C10 122.87(12) . . ?
C3 C4 C5 119.87(11) . . ?
C10 C4 C5 117.26(11) . . ?
C11 C5 C6 124.34(12) . . ?
C11 C5 C4 114.28(11) . . ?
C6 C5 C4 121.37(11) . . ?
C5 C6 C14 120.57(11) . . ?
C5 C6 C1 118.62(11) . . ?
C14 C6 C1 120.81(11) . . ?
C3 C7 C8 115.78(11) . . ?
C3 C7 S1 106.77(9) . . ?
C8 C7 S1 137.43(10) . . ?
O1 C8 C7 126.46(11) . . ?
O1 C8 C9 112.70(11) . . ?
C7 C8 C9 120.81(11) . . ?
O2 C9 C10 125.51(11) . . ?
O2 C9 C8 113.76(11) . . ?
C10 C9 C8 120.73(11) . . ?
C4 C10 C9 116.13(11) . . ?
C4 C10 S2 106.68(9) . . ?
C9 C10 S2 137.19(10) . . ?
C5 C11 C12 116.37(11) . . ?
C5 C11 S2 108.43(9) . . ?
C12 C11 S2 135.18(10) . . ?
O3 C12 C11 126.48(11) . . ?
O3 C12 C13 113.67(11) . . ?
C11 C12 C13 119.82(11) . . ?
O4 C13 C14 119.67(11) . . ?
O4 C13 C12 117.39(11) . . ?
C14 C13 C12 122.70(11) . . ?
C6 C14 C13 116.18(11) . . ?
C6 C14 C19 114.72(11) . . ?
C13 C14 C19 129.10(12) . . ?
N1 C15 C1 119.54(11) . . ?
N1 C15 C16 123.77(11) . . ?
C1 C15 C16 116.68(11) . . ?
O5 C16 C17 117.46(11) . . ?
O5 C16 C15 120.28(11) . . ?
C17 C16 C15 122.25(11) . . ?
O6 C17 C18 119.32(11) . . ?
O6 C17 C16 121.10(11) . . ?
C18 C17 C16 119.42(11) . . ?
C2 C18 C17 117.29(11) . . ?
C2 C18 S1 109.09(9) . . ?
C17 C18 S1 133.61(10) . . ?
N1 C19 C14 124.67(12) . . ?
N1 C19 C20 113.51(11) . . ?
C14 C19 C20 121.81(11) . . ?
N2 C20 C21 123.39(13) . . ?
N2 C20 C19 116.76(12) . . ?
C21 C20 C19 119.79(12) . . ?
C22 C21 C20 118.36(14) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 119.16(14) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 118.19(14) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
N2 C24 C23 124.28(14) . . ?
N2 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O1 C25 C26 106.68(10) . . ?
O1 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 112.65(11) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.34(12) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 110.86(10) . . ?
O2 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 108.83(11) . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 113.68(12) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 106.89(11) . . ?
O3 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 114.35(12) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 112.68(14) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 106.67(11) . . ?
O4 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O4 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 112.58(12) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 112.35(13) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C42 107.91(11) . . ?
O5 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O5 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 C43 113.67(12) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 112.97(13) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C46 111.68(11) . . ?
O6 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O6 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 113.48(13) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.64(15) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 N1 C15 119.65(11) . . ?
C20 N2 C24 116.61(13) . . ?
C8 O1 C25 118.32(10) . . ?
C9 O2 C29 115.63(10) . . ?
C12 O3 C33 119.08(10) . . ?
C13 O4 C37 116.21(10) . . ?
C16 O5 C41 113.16(10) . . ?
C17 O6 C45 115.98(9) . . ?
C18 S1 C7 92.84(6) . . ?
C11 S2 C10 93.35(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C1 C2 C18 -0.24(19) . . . . ?
C6 C1 C2 C18 179.89(11) . . . . ?
C15 C1 C2 C3 179.35(12) . . . . ?
C6 C1 C2 C3 -0.52(18) . . . . ?
C18 C2 C3 C4 -179.20(11) . . . . ?
C1 C2 C3 C4 1.18(19) . . . . ?
C18 C2 C3 C7 -0.03(17) . . . . ?
C1 C2 C3 C7 -179.66(11) . . . . ?
C7 C3 C4 C10 0.4(2) . . . . ?
C2 C3 C4 C10 179.46(12) . . . . ?
C7 C3 C4 C5 -179.37(12) . . . . ?
C2 C3 C4 C5 -0.27(18) . . . . ?
C3 C4 C5 C11 179.41(11) . . . . ?
C10 C4 C5 C11 -0.34(17) . . . . ?
C3 C4 C5 C6 -1.30(19) . . . . ?
C10 C4 C5 C6 178.95(12) . . . . ?
C11 C5 C6 C14 1.38(19) . . . . ?
C4 C5 C6 C14 -177.84(11) . . . . ?
C11 C5 C6 C1 -178.85(11) . . . . ?
C4 C5 C6 C1 1.94(18) . . . . ?
C2 C1 C6 C5 -1.02(18) . . . . ?
C15 C1 C6 C5 179.11(11) . . . . ?
C2 C1 C6 C14 178.76(11) . . . . ?
C15 C1 C6 C14 -1.12(18) . . . . ?
C4 C3 C7 C8 -0.39(19) . . . . ?
C2 C3 C7 C8 -179.52(11) . . . . ?
C4 C3 C7 S1 178.49(10) . . . . ?
C2 C3 C7 S1 -0.63(14) . . . . ?
C3 C7 C8 O1 177.75(12) . . . . ?
S1 C7 C8 O1 -0.7(2) . . . . ?
C3 C7 C8 C9 -0.21(18) . . . . ?
S1 C7 C8 C9 -178.62(10) . . . . ?
O1 C8 C9 O2 2.75(15) . . . . ?
C7 C8 C9 O2 -179.03(11) . . . . ?
O1 C8 C9 C10 -177.36(11) . . . . ?
C7 C8 C9 C10 0.86(18) . . . . ?
C3 C4 C10 C9 0.30(18) . . . . ?
C5 C4 C10 C9 -179.97(11) . . . . ?
C3 C4 C10 S2 -179.18(10) . . . . ?
C5 C4 C10 S2 0.56(14) . . . . ?
O2 C9 C10 C4 179.00(12) . . . . ?
C8 C9 C10 C4 -0.87(18) . . . . ?
O2 C9 C10 S2 -1.7(2) . . . . ?
C8 C9 C10 S2 178.39(10) . . . . ?
C6 C5 C11 C12 -0.98(18) . . . . ?
C4 C5 C11 C12 178.28(11) . . . . ?
C6 C5 C11 S2 -179.34(10) . . . . ?
C4 C5 C11 S2 -0.08(13) . . . . ?
C5 C11 C12 O3 -178.09(12) . . . . ?
S2 C11 C12 O3 -0.3(2) . . . . ?
C5 C11 C12 C13 -0.27(17) . . . . ?
S2 C11 C12 C13 177.52(10) . . . . ?
O3 C12 C13 O4 4.94(16) . . . . ?
C11 C12 C13 O4 -173.15(11) . . . . ?
O3 C12 C13 C14 179.26(11) . . . . ?
C11 C12 C13 C14 1.17(19) . . . . ?
C5 C6 C14 C13 -0.43(17) . . . . ?
C1 C6 C14 C13 179.80(11) . . . . ?
C5 C6 C14 C19 178.93(11) . . . . ?
C1 C6 C14 C19 -0.84(17) . . . . ?
O4 C13 C14 C6 173.40(11) . . . . ?
C12 C13 C14 C6 -0.79(18) . . . . ?
O4 C13 C14 C19 -5.9(2) . . . . ?
C12 C13 C14 C19 179.95(12) . . . . ?
C2 C1 C15 N1 -177.78(11) . . . . ?
C6 C1 C15 N1 2.09(18) . . . . ?
C2 C1 C15 C16 1.12(18) . . . . ?
C6 C1 C15 C16 -179.01(11) . . . . ?
N1 C15 C16 O5 -1.31(18) . . . . ?
C1 C15 C16 O5 179.84(11) . . . . ?
N1 C15 C16 C17 177.65(11) . . . . ?
C1 C15 C16 C17 -1.21(18) . . . . ?
O5 C16 C17 O6 -5.28(17) . . . . ?
C15 C16 C17 O6 175.73(11) . . . . ?
O5 C16 C17 C18 179.36(11) . . . . ?
C15 C16 C17 C18 0.38(18) . . . . ?
C1 C2 C18 C17 -0.63(19) . . . . ?
C3 C2 C18 C17 179.76(11) . . . . ?
C1 C2 C18 S1 -179.68(10) . . . . ?
C3 C2 C18 S1 0.70(14) . . . . ?
O6 C17 C18 C2 -174.90(10) . . . . ?
C16 C17 C18 C2 0.54(17) . . . . ?
O6 C17 C18 S1 3.87(19) . . . . ?
C16 C17 C18 S1 179.31(10) . . . . ?
C6 C14 C19 N1 2.04(18) . . . . ?
C13 C14 C19 N1 -178.69(12) . . . . ?
C6 C14 C19 C20 -176.61(11) . . . . ?
C13 C14 C19 C20 2.7(2) . . . . ?
N1 C19 C20 N2 88.56(14) . . . . ?
C14 C19 C20 N2 -92.66(15) . . . . ?
N1 C19 C20 C21 -88.73(15) . . . . ?
C14 C19 C20 C21 90.06(16) . . . . ?
N2 C20 C21 C22 -1.2(2) . . . . ?
C19 C20 C21 C22 175.92(13) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C22 C23 C24 N2 -0.7(2) . . . . ?
O1 C25 C26 C27 178.71(11) . . . . ?
C25 C26 C27 C28 176.41(13) . . . . ?
O2 C29 C30 C31 179.31(10) . . . . ?
C29 C30 C31 C32 -175.98(12) . . . . ?
O3 C33 C34 C35 -65.81(15) . . . . ?
C33 C34 C35 C36 179.88(16) . . . . ?
O4 C37 C38 C39 165.45(11) . . . . ?
C37 C38 C39 C40 175.99(13) . . . . ?
O5 C41 C42 C43 61.73(17) . . . . ?
C41 C42 C43 C44 170.43(14) . . . . ?
O6 C45 C46 C47 -179.44(12) . . . . ?
C45 C46 C47 C48 -72.0(2) . . . . ?
C14 C19 N1 C15 -1.15(18) . . . . ?
C20 C19 N1 C15 177.59(11) . . . . ?
C1 C15 N1 C19 -0.97(17) . . . . ?
C16 C15 N1 C19 -179.79(11) . . . . ?
C21 C20 N2 C24 1.2(2) . . . . ?
C19 C20 N2 C24 -176.02(12) . . . . ?
C23 C24 N2 C20 -0.2(2) . . . . ?
C7 C8 O1 C25 9.36(19) . . . . ?
C9 C8 O1 C25 -172.55(10) . . . . ?
C26 C25 O1 C8 -176.12(11) . . . . ?
C10 C9 O2 C29 4.02(18) . . . . ?
C8 C9 O2 C29 -176.10(10) . . . . ?
C30 C29 O2 C9 -176.66(10) . . . . ?
C11 C12 O3 C33 -4.23(19) . . . . ?
C13 C12 O3 C33 177.84(11) . . . . ?
C34 C33 O3 C12 -176.85(11) . . . . ?
C14 C13 O4 C37 105.40(13) . . . . ?
C12 C13 O4 C37 -80.11(14) . . . . ?
C38 C37 O4 C13 170.32(11) . . . . ?
C17 C16 O5 C41 108.40(13) . . . . ?
C15 C16 O5 C41 -72.59(15) . . . . ?
C42 C41 O5 C16 -169.11(11) . . . . ?
C18 C17 O6 C45 -115.00(13) . . . . ?
C16 C17 O6 C45 69.64(15) . . . . ?
C46 C45 O6 C17 68.66(14) . . . . ?
C2 C18 S1 C7 -0.89(9) . . . . ?
C17 C18 S1 C7 -179.73(13) . . . . ?
C3 C7 S1 C18 0.85(9) . . . . ?
C8 C7 S1 C18 179.37(14) . . . . ?
C5 C11 S2 C10 0.33(9) . . . . ?
C12 C11 S2 C10 -177.58(13) . . . . ?
C4 C10 S2 C11 -0.49(9) . . . . ?
C9 C10 S2 C11 -179.80(14) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.042



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_6b_ZnCl2
_database_code_depnum_ccdc_archive 'CCDC 1830630'
_audit_update_record             
;
2018-03-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_6b_ZnCl2            
;
PROBLEM: Short Intra H...H Contact  H30A     ..H31C             1.20 Ang.
RESPONSE: This is caused by the positional disorder of the butoxy groups. The carbon atoms on the butoxy groups are splitted into two postions and the hydrogen atoms are added by contruction method that result in the hydrogen contacts less than 1.5 angstrom
;
# Added during the CSD deposition process: Sunday 18 March 2018 12:04 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6b[ZnCl2]
_chemical_name_common            6b[ZnCl2]
_chemical_melting_point          '394, decomposed'
_chemical_formula_moiety         'C48 H58 Cl2 N2 O6 Se2 Zn'
_chemical_formula_sum            'C48 H58 Cl2 N2 O6 Se2 Zn'
_chemical_formula_weight         1053.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.4628(6)
_cell_length_b                   32.3858(13)
_cell_length_c                   9.1810(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.890(2)
_cell_angle_gamma                90
_cell_volume                     4587.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7735
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      66.39

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.037
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0.8332
_diffrn_reflns_number            25210
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         66.717
_diffrn_reflns_theta_full        66.717
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8073
_reflns_number_gt                5510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1126P)²+30.7861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8073
_refine_ls_number_parameters     645
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.2497
_refine_ls_wR_factor_gt          0.2253
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5734(5) 0.0362(3) 0.4025(9) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.5843(5) -0.0048(3) 0.3574(9) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.6630(5) -0.0264(3) 0.3963(9) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.7295(6) -0.0063(3) 0.4760(9) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.7184(5) 0.0354(3) 0.5260(9) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.6402(5) 0.0561(3) 0.4908(9) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.6758(6) -0.0645(3) 0.3318(10) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.7576(6) -0.0826(3) 0.3567(10) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.8249(6) -0.0623(3) 0.4397(10) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.8115(6) -0.0231(3) 0.4964(9) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.7921(6) 0.0543(3) 0.5898(9) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.7852(6) 0.0968(3) 0.6240(10) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.7082(6) 0.1178(3) 0.5896(9) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.6324(5) 0.0989(3) 0.5257(9) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.5022(5) 0.0581(3) 0.3466(8) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.4429(5) 0.0395(3) 0.2418(9) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.4554(5) -0.0011(3) 0.1962(9) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.5281(5) -0.0243(3) 0.2551(9) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.5488(6) 0.1173(3) 0.4794(10) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.5190(6) 0.1575(3) 0.5348(10) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.5397(6) 0.1719(3) 0.6765(10) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.577360 0.156719 0.742942 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5038(6) 0.2085(3) 0.7164(10) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.515189 0.218561 0.813047 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4513(6) 0.2312(3) 0.6177(10) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.428932 0.257315 0.642963 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4328(6) 0.2143(3) 0.4817(10) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.395094 0.229019 0.414111 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7187(10) -0.1518(4) 0.284(2) 0.097(4) Uani 1 1 d . U . . .
H25A H 0.669200 -0.143323 0.216827 0.117 Uiso 1 1 calc R U . . .
H25B H 0.696424 -0.156809 0.381232 0.117 Uiso 1 1 calc R U . . .
C26 C 0.7548(11) -0.1900(5) 0.231(2) 0.108(4) Uani 1 1 d . U . . .
H26A H 0.811327 -0.194704 0.286057 0.130 Uiso 1 1 calc R U . . .
H26B H 0.715964 -0.212876 0.255979 0.130 Uiso 1 1 calc R U . . .
C27 C 0.7666(13) -0.1921(6) 0.093(2) 0.125(5) Uani 1 1 d . U . . .
H27A H 0.810926 -0.171458 0.070588 0.150 Uiso 1 1 calc R U . . .
H27B H 0.711814 -0.184109 0.038114 0.150 Uiso 1 1 calc R U . . .
C28 C 0.7963(10) -0.2364(6) 0.0320(18) 0.112(5) Uani 1 1 d . U . . .
H28A H 0.798573 -0.234974 -0.074266 0.167 Uiso 1 1 calc R U . . .
H28B H 0.754587 -0.257590 0.056931 0.167 Uiso 1 1 calc R U . . .
H28C H 0.853839 -0.243412 0.076526 0.167 Uiso 1 1 calc R U . . .
C29 C 0.9286(10) -0.0955(5) 0.5924(17) 0.102(4) Uani 1 1 d D U . . .
H29A H 0.875564 -0.106258 0.633672 0.122 Uiso 1 1 calc R U . . .
H29B H 0.949203 -0.071908 0.653998 0.122 Uiso 1 1 calc R U . . .
C30 C 0.9944(9) -0.1277(4) 0.6059(16) 0.089(3) Uani 1 1 d D U . . .
H30A H 1.012973 -0.132070 0.710081 0.107 Uiso 1 1 calc R U . A 1
H30B H 1.045711 -0.119261 0.554161 0.107 Uiso 1 1 calc R U . A 1
C311 C 0.9571(15) -0.1669(6) 0.541(3) 0.091(4) Uani 0.590(13) 1 d D U P B 1
H31A H 0.930294 -0.160817 0.442238 0.109 Uiso 0.590(13) 1 calc R U P B 1
H31B H 0.910605 -0.176661 0.601437 0.109 Uiso 0.590(13) 1 calc R U P B 1
C321 C 1.0230(16) -0.2018(7) 0.529(3) 0.092(6) Uani 0.590(13) 1 d D U P B 1
H32A H 1.055896 -0.197196 0.442418 0.110 Uiso 0.590(13) 1 calc R U P B 1
H32B H 0.992510 -0.228249 0.519082 0.110 Uiso 0.590(13) 1 calc R U P B 1
H32C H 1.062822 -0.202145 0.616252 0.110 Uiso 0.590(13) 1 calc R U P B 1
C312 C 0.975(2) -0.1576(10) 0.726(4) 0.094(5) Uani 0.410(13) 1 d D U P B 2
H31C H 0.981441 -0.142429 0.819729 0.112 Uiso 0.410(13) 1 calc R U P B 2
H31D H 0.913073 -0.165531 0.710729 0.112 Uiso 0.410(13) 1 calc R U P B 2
C322 C 1.026(3) -0.1956(11) 0.742(4) 0.103(7) Uani 0.410(13) 1 d D U P B 2
H32D H 1.037032 -0.206479 0.645859 0.124 Uiso 0.410(13) 1 calc R U P B 2
H32E H 0.993698 -0.216172 0.795545 0.124 Uiso 0.410(13) 1 calc R U P B 2
H32F H 1.081188 -0.189729 0.797149 0.124 Uiso 0.410(13) 1 calc R U P B 2
C33 C 0.9173(6) 0.1008(4) 0.7742(11) 0.054(2) Uani 1 1 d D U . . .
H33A H 0.961835 0.088033 0.716103 0.064 Uiso 1 1 calc R U . . .
H33B H 0.890399 0.078685 0.830390 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9582(8) 0.1314(4) 0.8754(14) 0.077(3) Uani 1 1 d D U . . .
H34A H 1.009043 0.141898 0.826807 0.092 Uiso 1 1 calc R U . C 1
H34B H 0.981837 0.115358 0.960942 0.092 Uiso 1 1 calc R U . C 1
C351 C 0.9172(15) 0.1682(7) 0.936(3) 0.082(4) Uani 0.485(13) 1 d D U P D 1
H35A H 0.876090 0.158699 1.007342 0.098 Uiso 0.485(13) 1 calc R U P D 1
H35B H 0.882883 0.182216 0.855990 0.098 Uiso 0.485(13) 1 calc R U P D 1
C361 C 0.9764(19) 0.1996(9) 1.011(3) 0.091(8) Uani 0.485(13) 1 d D U P D 1
H36A H 1.018277 0.185593 1.079004 0.109 Uiso 0.485(13) 1 calc R U P D 1
H36B H 0.942099 0.219098 1.064889 0.109 Uiso 0.485(13) 1 calc R U P D 1
H36C H 1.007347 0.214576 0.937777 0.109 Uiso 0.485(13) 1 calc R U P D 1
C352 C 1.0152(14) 0.1643(7) 0.831(3) 0.078(4) Uani 0.515(13) 1 d D U P D 2
H35C H 1.059983 0.152696 0.770705 0.094 Uiso 0.515(13) 1 calc R U P D 2
H35D H 1.044900 0.177195 0.918615 0.094 Uiso 0.515(13) 1 calc R U P D 2
C362 C 0.9647(16) 0.1958(8) 0.747(3) 0.078(6) Uani 0.515(13) 1 d D U P D 2
H36D H 0.937268 0.183203 0.658252 0.094 Uiso 0.515(13) 1 calc R U P D 2
H36E H 1.003242 0.218118 0.719883 0.094 Uiso 0.515(13) 1 calc R U P D 2
H36F H 0.919878 0.206945 0.806318 0.094 Uiso 0.515(13) 1 calc R U P D 2
C37 C 0.7362(10) 0.1820(4) 0.4849(16) 0.085(3) Uani 1 1 d D U . . .
H37A H 0.693321 0.181012 0.399793 0.101 Uiso 1 1 calc R U . E 1
H37B H 0.794360 0.173824 0.456241 0.101 Uiso 1 1 calc R U . E 1
C381 C 0.7359(16) 0.2233(6) 0.569(3) 0.076(3) Uani 0.535(13) 1 d D U P F 1
H38A H 0.717964 0.218845 0.669126 0.091 Uiso 0.535(13) 1 calc R U P F 1
H38B H 0.794399 0.235825 0.574802 0.091 Uiso 0.535(13) 1 calc R U P F 1
C391 C 0.6788(13) 0.2478(6) 0.493(3) 0.066(3) Uani 0.535(13) 1 d D U P F 1
H39A H 0.619905 0.241488 0.522774 0.079 Uiso 0.535(13) 1 calc R U P F 1
H39B H 0.680080 0.241150 0.388023 0.079 Uiso 0.535(13) 1 calc R U P F 1
C401 C 0.6951(16) 0.2925(6) 0.513(3) 0.067(5) Uani 0.535(13) 1 d D U P F 1
H40A H 0.736739 0.296772 0.597158 0.081 Uiso 0.535(13) 1 calc R U P F 1
H40B H 0.640612 0.306538 0.530441 0.081 Uiso 0.535(13) 1 calc R U P F 1
H40C H 0.718802 0.303813 0.425231 0.081 Uiso 0.535(13) 1 calc R U P F 1
C382 C 0.7689(16) 0.2238(5) 0.488(3) 0.069(3) Uani 0.465(13) 1 d D U P F 2
H38C H 0.782625 0.229092 0.593047 0.082 Uiso 0.465(13) 1 calc R U P F 2
H38D H 0.825792 0.221195 0.445238 0.082 Uiso 0.465(13) 1 calc R U P F 2
C392 C 0.7372(16) 0.2626(6) 0.434(3) 0.067(4) Uani 0.465(13) 1 d D U P F 2
H39C H 0.674985 0.256836 0.410288 0.081 Uiso 0.465(13) 1 calc R U P F 2
H39D H 0.762749 0.264545 0.338153 0.081 Uiso 0.465(13) 1 calc R U P F 2
C402 C 0.7362(18) 0.3063(7) 0.482(3) 0.069(5) Uani 0.465(13) 1 d D U P F 2
H40D H 0.766182 0.308777 0.579005 0.083 Uiso 0.465(13) 1 calc R U P F 2
H40E H 0.676121 0.315639 0.485672 0.083 Uiso 0.465(13) 1 calc R U P F 2
H40F H 0.765721 0.323466 0.412523 0.083 Uiso 0.465(13) 1 calc R U P F 2
C41 C 0.2890(5) 0.0494(3) 0.1890(10) 0.042(2) Uani 1 1 d . U . . .
H41A H 0.259066 0.065818 0.261249 0.050 Uiso 1 1 calc R U . . .
H41B H 0.289515 0.020117 0.220462 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2418(5) 0.0534(4) 0.0401(10) 0.047(2) Uani 1 1 d . U . . .
H42A H 0.272052 0.036801 -0.031385 0.056 Uiso 1 1 calc R U . . .
H42B H 0.242623 0.082618 0.008613 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1482(6) 0.0388(4) 0.0424(10) 0.055(2) Uani 1 1 d . U . . .
H43A H 0.147699 0.011114 0.088342 0.066 Uiso 1 1 calc R U . . .
H43B H 0.116444 0.057856 0.103925 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1008(6) 0.0363(5) -0.1071(11) 0.068(3) Uani 1 1 d . U . . .
H44A H 0.041220 0.026974 -0.097355 0.102 Uiso 1 1 calc R U . . .
H44B H 0.130594 0.016741 -0.167932 0.102 Uiso 1 1 calc R U . . .
H44C H 0.099995 0.063665 -0.152921 0.102 Uiso 1 1 calc R U . . .
C45 C 0.3896(9) -0.0571(4) 0.0567(16) 0.085(4) Uani 1 1 d D U . . .
H45A H 0.372986 -0.072451 0.143911 0.103 Uiso 1 1 calc R U . . .
H45B H 0.444408 -0.068718 0.024679 0.103 Uiso 1 1 calc R U . . .
C46 C 0.3168(9) -0.0594(4) -0.0676(17) 0.096(3) Uani 1 1 d D U . . .
H46A H 0.314572 -0.032689 -0.120281 0.116 Uiso 1 1 calc R U . G 1
H46B H 0.332037 -0.080998 -0.137623 0.116 Uiso 1 1 calc R U . G 1
C471 C 0.2357(14) -0.0678(11) -0.022(3) 0.092(4) Uani 0.449(16) 1 d D U P H 1
H47A H 0.214379 -0.044985 0.037764 0.110 Uiso 0.449(16) 1 calc R U P H 1
H47B H 0.235367 -0.093806 0.034566 0.110 Uiso 0.449(16) 1 calc R U P H 1
C481 C 0.182(2) -0.0718(11) -0.168(3) 0.079(6) Uani 0.449(16) 1 d D U P H 1
H48A H 0.154808 -0.045116 -0.194290 0.095 Uiso 0.449(16) 1 calc R U P H 1
H48B H 0.136387 -0.092614 -0.159607 0.095 Uiso 0.449(16) 1 calc R U P H 1
H48C H 0.219427 -0.080112 -0.244822 0.095 Uiso 0.449(16) 1 calc R U P H 1
C472 C 0.2837(15) -0.1009(6) -0.098(3) 0.087(4) Uani 0.551(16) 1 d D U P H 2
H47C H 0.267975 -0.113958 -0.005686 0.104 Uiso 0.551(16) 1 calc R U P H 2
H47D H 0.329460 -0.117915 -0.138678 0.104 Uiso 0.551(16) 1 calc R U P H 2
C482 C 0.2048(15) -0.0995(9) -0.205(3) 0.080(6) Uani 0.551(16) 1 d D U P H 2
H48D H 0.178839 -0.071927 -0.204220 0.096 Uiso 0.551(16) 1 calc R U P H 2
H48E H 0.162313 -0.120016 -0.177171 0.096 Uiso 0.551(16) 1 calc R U P H 2
H48F H 0.222184 -0.105735 -0.303464 0.096 Uiso 0.551(16) 1 calc R U P H 2
N1 N 0.4906(4) 0.0991(2) 0.3899(7) 0.0343(17) Uani 1 1 d . . . . .
N2 N 0.4650(5) 0.1783(2) 0.4398(8) 0.0387(18) Uani 1 1 d . . . . .
O1 O 0.7801(4) -0.1194(2) 0.2957(7) 0.0485(17) Uani 1 1 d . . . . .
O2 O 0.9061(4) -0.0808(2) 0.4558(7) 0.0454(16) Uani 1 1 d . . . . .
O3 O 0.8529(4) 0.1200(2) 0.6791(7) 0.0481(17) Uani 1 1 d . . . . .
O4 O 0.7095(5) 0.1602(2) 0.6080(9) 0.0574(19) Uani 1 1 d . . . . .
O5 O 0.3778(4) 0.0642(2) 0.1808(7) 0.0423(16) Uani 1 1 d . . . . .
O6 O 0.3982(4) -0.0146(2) 0.0869(7) 0.0480(17) Uani 1 1 d . . . . .
Cl1 Cl 0.48453(19) 0.15415(8) 0.0697(3) 0.0560(7) Uani 1 1 d . . . . .
Cl2 Cl 0.27469(19) 0.15342(11) 0.2768(4) 0.0767(9) Uani 1 1 d . . . . .
Zn1 Zn 0.41285(8) 0.13960(4) 0.26509(13) 0.0443(4) Uani 1 1 d . . . . .
Se1 Se 0.57520(6) -0.07686(3) 0.20633(10) 0.0423(3) Uani 1 1 d . . . . .
Se2 Se 0.88800(6) 0.01658(3) 0.58952(10) 0.0409(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C15 1.379(13) . ?
C1 C2 1.405(13) . ?
C1 C6 1.423(11) . ?
C2 C18 1.387(12) . ?
C2 C3 1.428(13) . ?
C3 C4 1.384(12) . ?
C3 C7 1.389(13) . ?
C4 C10 1.382(13) . ?
C4 C5 1.440(13) . ?
C5 C11 1.388(12) . ?
C5 C6 1.401(13) . ?
C6 C14 1.429(13) . ?
C7 C8 1.400(14) . ?
C7 Se1 1.913(9) . ?
C8 O1 1.370(11) . ?
C8 C9 1.411(13) . ?
C9 O2 1.389(11) . ?
C9 C10 1.391(13) . ?
C10 Se2 1.910(9) . ?
C11 C12 1.419(14) . ?
C11 Se2 1.921(10) . ?
C12 O3 1.357(10) . ?
C12 C13 1.388(14) . ?
C13 O4 1.382(12) . ?
C13 C14 1.415(11) . ?
C14 C19 1.461(14) . ?
C15 N1 1.402(12) . ?
C15 C16 1.417(11) . ?
C16 O5 1.374(11) . ?
C16 C17 1.399(14) . ?
C17 O6 1.365(10) . ?
C17 C18 1.427(14) . ?
C18 Se1 1.916(10) . ?
C19 N1 1.317(11) . ?
C19 C20 1.481(14) . ?
C20 N2 1.346(12) . ?
C20 C21 1.399(12) . ?
C21 C22 1.371(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(13) . ?
C23 H23 0.9500 . ?
C24 N2 1.336(12) . ?
C24 H24 0.9500 . ?
C25 O1 1.415(15) . ?
C25 C26 1.452(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.30(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.62(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.365(15) . ?
C29 C30 1.456(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C311 1.503(17) . ?
C30 C312 1.513(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C311 C321 1.529(18) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C312 C322 1.467(19) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C33 O3 1.421(12) . ?
C33 C34 1.472(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C352 1.459(17) . ?
C34 C351 1.478(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C351 C361 1.501(18) . ?
C351 H35A 0.9900 . ?
C351 H35B 0.9900 . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C352 C362 1.471(18) . ?
C352 H35C 0.9900 . ?
C352 H35D 0.9900 . ?
C362 H36D 0.9800 . ?
C362 H36E 0.9800 . ?
C362 H36F 0.9800 . ?
C37 O4 1.418(15) . ?
C37 C382 1.445(16) . ?
C37 C381 1.543(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C381 C391 1.345(17) . ?
C381 H38A 0.9900 . ?
C381 H38B 0.9900 . ?
C391 C401 1.479(17) . ?
C391 H39A 0.9900 . ?
C391 H39B 0.9900 . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C382 C392 1.425(18) . ?
C382 H38C 0.9900 . ?
C382 H38D 0.9900 . ?
C392 C402 1.483(18) . ?
C392 H39C 0.9900 . ?
C392 H39D 0.9900 . ?
C402 H40D 0.9800 . ?
C402 H40E 0.9800 . ?
C402 H40F 0.9800 . ?
C41 O5 1.462(9) . ?
C41 C42 1.511(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.525(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O6 1.408(14) . ?
C45 C46 1.549(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C471 1.376(18) . ?
C46 C472 1.460(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C471 C481 1.540(19) . ?
C471 H47A 0.9900 . ?
C471 H47B 0.9900 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C472 C482 1.517(18) . ?
C472 H47C 0.9900 . ?
C472 H47D 0.9900 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
N1 Zn1 2.071(8) . ?
N2 Zn1 2.149(7) . ?
Cl1 Zn1 2.222(2) . ?
Cl2 Zn1 2.192(3) . ?

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
C15 C1 C2 119.0(8) . . ?
C15 C1 C6 120.6(9) . . ?
C2 C1 C6 120.0(9) . . ?
C18 C2 C1 123.2(9) . . ?
C18 C2 C3 115.5(8) . . ?
C1 C2 C3 120.4(8) . . ?
C4 C3 C7 121.5(9) . . ?
C4 C3 C2 119.5(9) . . ?
C7 C3 C2 118.1(8) . . ?
C10 C4 C3 121.9(9) . . ?
C10 C4 C5 117.1(8) . . ?
C3 C4 C5 120.6(9) . . ?
C11 C5 C6 123.9(9) . . ?
C11 C5 C4 115.8(8) . . ?
C6 C5 C4 119.7(8) . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C14 119.8(8) . . ?
C1 C6 C14 119.8(9) . . ?
C3 C7 C8 117.1(8) . . ?
C3 C7 Se1 108.0(7) . . ?
C8 C7 Se1 134.4(7) . . ?
O1 C8 C7 123.3(8) . . ?
O1 C8 C9 115.4(8) . . ?
C7 C8 C9 121.2(8) . . ?
O2 C9 C10 120.7(8) . . ?
O2 C9 C8 118.9(8) . . ?
C10 C9 C8 120.3(9) . . ?
C4 C10 C9 117.9(8) . . ?
C4 C10 Se2 109.2(6) . . ?
C9 C10 Se2 132.7(7) . . ?
C5 C11 C12 116.7(9) . . ?
C5 C11 Se2 109.3(7) . . ?
C12 C11 Se2 133.5(7) . . ?
O3 C12 C13 116.3(9) . . ?
O3 C12 C11 123.4(9) . . ?
C13 C12 C11 120.1(8) . . ?
O4 C13 C12 117.0(8) . . ?
O4 C13 C14 119.0(9) . . ?
C12 C13 C14 123.7(9) . . ?
C13 C14 C6 115.7(9) . . ?
C13 C14 C19 129.4(9) . . ?
C6 C14 C19 114.7(7) . . ?
C1 C15 N1 119.8(7) . . ?
C1 C15 C16 119.9(9) . . ?
N1 C15 C16 120.3(9) . . ?
O5 C16 C17 122.6(8) . . ?
O5 C16 C15 116.9(8) . . ?
C17 C16 C15 120.4(9) . . ?
O6 C17 C16 115.2(9) . . ?
O6 C17 C18 124.4(9) . . ?
C16 C17 C18 120.3(8) . . ?
C2 C18 C17 117.2(9) . . ?
C2 C18 Se1 109.4(7) . . ?
C17 C18 Se1 132.9(6) . . ?
N1 C19 C14 123.5(9) . . ?
N1 C19 C20 113.0(8) . . ?
C14 C19 C20 123.3(8) . . ?
N2 C20 C21 122.0(9) . . ?
N2 C20 C19 114.2(8) . . ?
C21 C20 C19 123.7(9) . . ?
C22 C21 C20 117.7(10) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 C23 120.9(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 117.5(10) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
N2 C24 C23 123.3(10) . . ?
N2 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O1 C25 C26 112.7(13) . . ?
O1 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
O1 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 117.1(19) . . ?
C27 C26 H26A 108.0 . . ?
C25 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C25 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 116.7(18) . . ?
C26 C27 H27A 108.1 . . ?
C28 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
C28 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 117.5(12) . . ?
O2 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
O2 C29 H29B 107.9 . . ?
C30 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C311 108.9(15) . . ?
C29 C30 C312 110.3(16) . . ?
C29 C30 H30A 109.9 . . ?
C311 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C311 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C30 C311 C321 114.4(19) . . ?
C30 C311 H31A 108.7 . . ?
C321 C311 H31A 108.7 . . ?
C30 C311 H31B 108.7 . . ?
C321 C311 H31B 108.7 . . ?
H31A C311 H31B 107.6 . . ?
C311 C321 H32A 109.5 . . ?
C311 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C311 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C322 C312 C30 119(3) . . ?
C322 C312 H31C 107.6 . . ?
C30 C312 H31C 107.6 . . ?
C322 C312 H31D 107.6 . . ?
C30 C312 H31D 107.6 . . ?
H31C C312 H31D 107.1 . . ?
C312 C322 H32D 109.5 . . ?
C312 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C312 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
O3 C33 C34 110.3(10) . . ?
O3 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O3 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C352 C34 C33 123.9(15) . . ?
C33 C34 C351 127.2(13) . . ?
C33 C34 H34A 105.5 . . ?
C351 C34 H34A 105.5 . . ?
C33 C34 H34B 105.5 . . ?
C351 C34 H34B 105.5 . . ?
H34A C34 H34B 106.1 . . ?
C34 C351 C361 117(2) . . ?
C34 C351 H35A 108.0 . . ?
C361 C351 H35A 108.0 . . ?
C34 C351 H35B 108.0 . . ?
C361 C351 H35B 108.0 . . ?
H35A C351 H35B 107.3 . . ?
C351 C361 H36A 109.5 . . ?
C351 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C351 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C34 C352 C362 110.1(19) . . ?
C34 C352 H35C 109.6 . . ?
C362 C352 H35C 109.6 . . ?
C34 C352 H35D 109.6 . . ?
C362 C352 H35D 109.6 . . ?
H35C C352 H35D 108.2 . . ?
C352 C362 H36D 109.5 . . ?
C352 C362 H36E 109.5 . . ?
H36D C362 H36E 109.5 . . ?
C352 C362 H36F 109.5 . . ?
H36D C362 H36F 109.5 . . ?
H36E C362 H36F 109.5 . . ?
O4 C37 C382 124.9(16) . . ?
O4 C37 C381 91.3(13) . . ?
O4 C37 H37A 113.4 . . ?
C381 C37 H37A 113.4 . . ?
O4 C37 H37B 113.4 . . ?
C381 C37 H37B 113.4 . . ?
H37A C37 H37B 110.7 . . ?
C391 C381 C37 106.1(17) . . ?
C391 C381 H38A 110.5 . . ?
C37 C381 H38A 110.5 . . ?
C391 C381 H38B 110.5 . . ?
C37 C381 H38B 110.5 . . ?
H38A C381 H38B 108.7 . . ?
C381 C391 C401 114.4(19) . . ?
C381 C391 H39A 108.6 . . ?
C401 C391 H39A 108.6 . . ?
C381 C391 H39B 108.6 . . ?
C401 C391 H39B 108.6 . . ?
H39A C391 H39B 107.6 . . ?
C391 C401 H40A 109.5 . . ?
C391 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C391 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C392 C382 C37 135(2) . . ?
C392 C382 H38C 103.4 . . ?
C37 C382 H38C 103.4 . . ?
C392 C382 H38D 103.4 . . ?
C37 C382 H38D 103.4 . . ?
H38C C382 H38D 105.2 . . ?
C382 C392 C402 139(2) . . ?
C382 C392 H39C 102.5 . . ?
C402 C392 H39C 102.5 . . ?
C382 C392 H39D 102.5 . . ?
C402 C392 H39D 102.5 . . ?
H39C C392 H39D 104.9 . . ?
C392 C402 H40D 109.5 . . ?
C392 C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
C392 C402 H40F 109.5 . . ?
H40D C402 H40F 109.5 . . ?
H40E C402 H40F 109.5 . . ?
O5 C41 C42 108.8(7) . . ?
O5 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O5 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 111.2(7) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 113.9(8) . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C46 104.2(11) . . ?
O6 C45 H45A 110.9 . . ?
C46 C45 H45A 110.9 . . ?
O6 C45 H45B 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C471 C46 C45 114.6(16) . . ?
C472 C46 C45 114.3(14) . . ?
C471 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
C471 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C46 C471 C481 102(2) . . ?
C46 C471 H47A 111.4 . . ?
C481 C471 H47A 111.4 . . ?
C46 C471 H47B 111.4 . . ?
C481 C471 H47B 111.4 . . ?
H47A C471 H47B 109.3 . . ?
C471 C481 H48A 109.5 . . ?
C471 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C471 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C46 C472 C482 110.6(17) . . ?
C46 C472 H47C 109.5 . . ?
C482 C472 H47C 109.5 . . ?
C46 C472 H47D 109.5 . . ?
C482 C472 H47D 109.5 . . ?
H47C C472 H47D 108.1 . . ?
C472 C482 H48D 109.5 . . ?
C472 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C472 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C19 N1 C15 120.4(8) . . ?
C19 N1 Zn1 114.1(7) . . ?
C15 N1 Zn1 121.6(6) . . ?
C24 N2 C20 118.5(8) . . ?
C24 N2 Zn1 126.6(7) . . ?
C20 N2 Zn1 112.1(6) . . ?
C8 O1 C25 119.2(8) . . ?
C29 O2 C9 114.9(8) . . ?
C12 O3 C33 118.6(8) . . ?
C13 O4 C37 113.6(8) . . ?
C16 O5 C41 116.9(7) . . ?
C17 O6 C45 120.4(9) . . ?
N1 Zn1 N2 77.4(3) . . ?
N1 Zn1 Cl2 129.3(2) . . ?
N2 Zn1 Cl2 99.3(2) . . ?
N1 Zn1 Cl1 106.16(19) . . ?
N2 Zn1 Cl1 107.24(19) . . ?
Cl2 Zn1 Cl1 122.50(14) . . ?
C7 Se1 C18 88.9(4) . . ?
C10 Se2 C11 88.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C1 C2 C18 2.1(12) . . . . ?
C6 C1 C2 C18 -170.6(7) . . . . ?
C15 C1 C2 C3 170.9(7) . . . . ?
C6 C1 C2 C3 -1.7(11) . . . . ?
C18 C2 C3 C4 168.1(7) . . . . ?
C1 C2 C3 C4 -1.6(11) . . . . ?
C18 C2 C3 C7 -1.0(11) . . . . ?
C1 C2 C3 C7 -170.7(8) . . . . ?
C7 C3 C4 C10 -0.5(13) . . . . ?
C2 C3 C4 C10 -169.3(8) . . . . ?
C7 C3 C4 C5 171.9(8) . . . . ?
C2 C3 C4 C5 3.1(12) . . . . ?
C10 C4 C5 C11 0.0(11) . . . . ?
C3 C4 C5 C11 -172.7(8) . . . . ?
C10 C4 C5 C6 171.3(8) . . . . ?
C3 C4 C5 C6 -1.4(12) . . . . ?
C11 C5 C6 C1 168.7(8) . . . . ?
C4 C5 C6 C1 -1.8(12) . . . . ?
C11 C5 C6 C14 -2.3(12) . . . . ?
C4 C5 C6 C14 -172.9(7) . . . . ?
C15 C1 C6 C5 -169.1(7) . . . . ?
C2 C1 C6 C5 3.3(12) . . . . ?
C15 C1 C6 C14 1.9(11) . . . . ?
C2 C1 C6 C14 174.4(7) . . . . ?
C4 C3 C7 C8 3.0(13) . . . . ?
C2 C3 C7 C8 171.9(8) . . . . ?
C4 C3 C7 Se1 -170.3(7) . . . . ?
C2 C3 C7 Se1 -1.3(9) . . . . ?
C3 C7 C8 O1 -177.6(8) . . . . ?
Se1 C7 C8 O1 -6.6(14) . . . . ?
C3 C7 C8 C9 -2.1(13) . . . . ?
Se1 C7 C8 C9 168.9(7) . . . . ?
O1 C8 C9 O2 -1.4(12) . . . . ?
C7 C8 C9 O2 -177.2(8) . . . . ?
O1 C8 C9 C10 174.6(8) . . . . ?
C7 C8 C9 C10 -1.3(13) . . . . ?
C3 C4 C10 C9 -2.9(13) . . . . ?
C5 C4 C10 C9 -175.6(8) . . . . ?
C3 C4 C10 Se2 172.7(7) . . . . ?
C5 C4 C10 Se2 0.0(9) . . . . ?
O2 C9 C10 C4 179.6(8) . . . . ?
C8 C9 C10 C4 3.8(12) . . . . ?
O2 C9 C10 Se2 5.3(13) . . . . ?
C8 C9 C10 Se2 -170.6(7) . . . . ?
C6 C5 C11 C12 1.9(12) . . . . ?
C4 C5 C11 C12 172.7(7) . . . . ?
C6 C5 C11 Se2 -170.9(6) . . . . ?
C4 C5 C11 Se2 -0.1(9) . . . . ?
C5 C11 C12 O3 -176.2(8) . . . . ?
Se2 C11 C12 O3 -5.6(14) . . . . ?
C5 C11 C12 C13 -1.9(12) . . . . ?
Se2 C11 C12 C13 168.7(7) . . . . ?
O3 C12 C13 O4 3.1(12) . . . . ?
C11 C12 C13 O4 -171.6(8) . . . . ?
O3 C12 C13 C14 177.3(8) . . . . ?
C11 C12 C13 C14 2.6(13) . . . . ?
O4 C13 C14 C6 171.2(8) . . . . ?
C12 C13 C14 C6 -2.8(12) . . . . ?
O4 C13 C14 C19 -3.5(13) . . . . ?
C12 C13 C14 C19 -177.5(8) . . . . ?
C5 C6 C14 C13 2.6(11) . . . . ?
C1 C6 C14 C13 -168.4(7) . . . . ?
C5 C6 C14 C19 178.1(7) . . . . ?
C1 C6 C14 C19 7.0(11) . . . . ?
C2 C1 C15 N1 -179.7(7) . . . . ?
C6 C1 C15 N1 -7.1(11) . . . . ?
C2 C1 C15 C16 -1.9(11) . . . . ?
C6 C1 C15 C16 170.6(7) . . . . ?
C1 C15 C16 O5 -174.3(7) . . . . ?
N1 C15 C16 O5 3.4(10) . . . . ?
C1 C15 C16 C17 0.9(11) . . . . ?
N1 C15 C16 C17 178.7(7) . . . . ?
O5 C16 C17 O6 -0.1(11) . . . . ?
C15 C16 C17 O6 -175.1(7) . . . . ?
O5 C16 C17 C18 175.0(7) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C1 C2 C18 C17 -1.0(11) . . . . ?
C3 C2 C18 C17 -170.4(7) . . . . ?
C1 C2 C18 Se1 172.2(6) . . . . ?
C3 C2 C18 Se1 2.8(9) . . . . ?
O6 C17 C18 C2 174.7(7) . . . . ?
C16 C17 C18 C2 0.0(11) . . . . ?
O6 C17 C18 Se1 3.4(13) . . . . ?
C16 C17 C18 Se1 -171.3(6) . . . . ?
C13 C14 C19 N1 162.7(8) . . . . ?
C6 C14 C19 N1 -12.0(12) . . . . ?
C13 C14 C19 C20 -20.9(14) . . . . ?
C6 C14 C19 C20 164.4(8) . . . . ?
N1 C19 C20 N2 -32.4(10) . . . . ?
C14 C19 C20 N2 150.9(8) . . . . ?
N1 C19 C20 C21 143.6(8) . . . . ?
C14 C19 C20 C21 -33.2(13) . . . . ?
N2 C20 C21 C22 -0.8(13) . . . . ?
C19 C20 C21 C22 -176.4(8) . . . . ?
C20 C21 C22 C23 -2.2(13) . . . . ?
C21 C22 C23 C24 3.6(13) . . . . ?
C22 C23 C24 N2 -2.3(13) . . . . ?
O1 C25 C26 C27 -76(2) . . . . ?
C25 C26 C27 C28 -173.2(15) . . . . ?
O2 C29 C30 C311 -70(2) . . . . ?
O2 C29 C30 C312 -145(2) . . . . ?
C29 C30 C311 C321 172.0(18) . . . . ?
C29 C30 C312 C322 171(3) . . . . ?
O3 C33 C34 C352 -69.4(18) . . . . ?
O3 C33 C34 C351 32(2) . . . . ?
C33 C34 C351 C361 -167(2) . . . . ?
C33 C34 C352 C362 71(2) . . . . ?
O4 C37 C381 C391 -120.2(18) . . . . ?
C37 C381 C391 C401 -154.4(18) . . . . ?
O4 C37 C382 C392 -110(3) . . . . ?
C37 C382 C392 C402 140(3) . . . . ?
O5 C41 C42 C43 -179.4(9) . . . . ?
C41 C42 C43 C44 -171.9(11) . . . . ?
O6 C45 C46 C471 -97(2) . . . . ?
O6 C45 C46 C472 -168.1(17) . . . . ?
C45 C46 C471 C481 -175.1(19) . . . . ?
C45 C46 C472 C482 172.0(19) . . . . ?
C14 C19 N1 C15 7.4(12) . . . . ?
C20 C19 N1 C15 -169.4(7) . . . . ?
C14 C19 N1 Zn1 -150.7(7) . . . . ?
C20 C19 N1 Zn1 32.5(8) . . . . ?
C1 C15 N1 C19 2.5(11) . . . . ?
C16 C15 N1 C19 -175.2(7) . . . . ?
C1 C15 N1 Zn1 159.0(6) . . . . ?
C16 C15 N1 Zn1 -18.8(9) . . . . ?
C23 C24 N2 C20 -0.6(12) . . . . ?
C23 C24 N2 Zn1 159.0(7) . . . . ?
C21 C20 N2 C24 2.1(12) . . . . ?
C19 C20 N2 C24 178.1(7) . . . . ?
C21 C20 N2 Zn1 -160.3(7) . . . . ?
C19 C20 N2 Zn1 15.8(8) . . . . ?
C7 C8 O1 C25 -39.4(15) . . . . ?
C9 C8 O1 C25 144.8(11) . . . . ?
C26 C25 O1 C8 -174.0(13) . . . . ?
C30 C29 O2 C9 157.7(13) . . . . ?
C10 C9 O2 C29 74.7(13) . . . . ?
C8 C9 O2 C29 -109.3(12) . . . . ?
C13 C12 O3 C33 152.0(8) . . . . ?
C11 C12 O3 C33 -33.5(12) . . . . ?
C34 C33 O3 C12 -152.3(9) . . . . ?
C12 C13 O4 C37 86.6(11) . . . . ?
C14 C13 O4 C37 -87.8(11) . . . . ?
C382 C37 O4 C13 -159.8(17) . . . . ?
C381 C37 O4 C13 -173.9(11) . . . . ?
C17 C16 O5 C41 58.9(10) . . . . ?
C15 C16 O5 C41 -126.0(7) . . . . ?
C42 C41 O5 C16 -132.3(8) . . . . ?
C16 C17 O6 C45 -163.9(10) . . . . ?
C18 C17 O6 C45 21.1(13) . . . . ?
C46 C45 O6 C17 177.6(9) . . . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.170



####################################################################### 
# 
# 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_6a_ZnCl2
_database_code_depnum_ccdc_archive 'CCDC 1830629'
_audit_update_record             
;
2018-03-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6a[ZnCl2]
_chemical_name_common            6a[ZnCl2]
_chemical_melting_point          '389, decomposed'
_chemical_formula_moiety         'C48 H58 Cl2 N2 O6 S2 Zn'
_chemical_formula_sum            'C48 H58 Cl2 N2 O6 S2 Zn'
_chemical_formula_weight         959.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.7813(7)
_cell_length_b                   32.2684(15)
_cell_length_c                   9.0074(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.563(2)
_cell_angle_gamma                90
_cell_volume                     4547.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      68.19

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.099
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0.8332
_diffrn_reflns_number            32309
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.739
_diffrn_reflns_theta_max         68.443
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8295
_reflns_number_gt                6637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+3.6955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8295
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42392(19) 0.46548(9) 0.5786(3) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.40934(19) 0.50637(9) 0.6219(3) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.33021(19) 0.52581(9) 0.5777(3) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.26554(19) 0.50356(9) 0.4947(3) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.27924(19) 0.46270(9) 0.4500(3) 0.0216(6) Uani 1 1 d . . . . .
C6 C 0.3588(2) 0.44340(10) 0.4886(3) 0.0224(6) Uani 1 1 d . . . . .
C7 C 0.3152(2) 0.56231(10) 0.6491(3) 0.0236(6) Uani 1 1 d . . . . .
C8 C 0.2304(2) 0.57796(9) 0.6269(3) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.16399(19) 0.55540(9) 0.5403(3) 0.0227(6) Uani 1 1 d . . . . .
C10 C 0.18151(19) 0.51689(10) 0.4769(3) 0.0229(6) Uani 1 1 d . . . . .
C11 C 0.2048(2) 0.44234(10) 0.3913(3) 0.0236(6) Uani 1 1 d . . . . .
C12 C 0.2117(2) 0.39925(10) 0.3633(4) 0.0260(7) Uani 1 1 d . . . . .
C13 C 0.2920(2) 0.37963(10) 0.3991(4) 0.0263(7) Uani 1 1 d . . . . .
C14 C 0.3673(2) 0.40083(10) 0.4600(3) 0.0244(6) Uani 1 1 d . . . . .
C15 C 0.49537(19) 0.44427(9) 0.6493(3) 0.0215(6) Uani 1 1 d . . . . .
C16 C 0.55067(19) 0.46542(10) 0.7612(3) 0.0224(6) Uani 1 1 d . . . . .
C17 C 0.53502(19) 0.50624(10) 0.8052(3) 0.0234(6) Uani 1 1 d . . . . .
C18 C 0.46121(19) 0.52742(9) 0.7343(3) 0.0209(6) Uani 1 1 d . . . . .
C19 C 0.4505(2) 0.38388(10) 0.5143(3) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.4815(2) 0.34319(10) 0.4656(4) 0.0251(6) Uani 1 1 d . . . . .
C21 C 0.4619(2) 0.32824(10) 0.3200(4) 0.0277(7) Uani 1 1 d . . . . .
H21 H 0.424521 0.343135 0.247692 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4981(2) 0.29123(11) 0.2832(4) 0.0310(7) Uani 1 1 d . . . . .
H22 H 0.486544 0.280566 0.184315 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5512(2) 0.26990(10) 0.3909(4) 0.0311(7) Uani 1 1 d . . . . .
H23 H 0.573661 0.243593 0.369346 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5711(2) 0.28770(10) 0.5316(4) 0.0281(7) Uani 1 1 d . . . . .
H24 H 0.609644 0.273713 0.604719 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2622(2) 0.64486(10) 0.7396(4) 0.0326(8) Uani 1 1 d . . . . .
H25A H 0.287512 0.655697 0.652533 0.039 Uiso 1 1 calc R U . . .
H25B H 0.308789 0.634668 0.815058 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2117(2) 0.67828(11) 0.8057(4) 0.0322(7) Uani 1 1 d . . . . .
H26A H 0.186030 0.666515 0.891001 0.039 Uiso 1 1 calc R U . . .
H26B H 0.164423 0.687271 0.729265 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2648(2) 0.71577(10) 0.8596(4) 0.0337(8) Uani 1 1 d . . . . .
H27A H 0.287580 0.728823 0.773650 0.040 Uiso 1 1 calc R U . . .
H27B H 0.313839 0.706860 0.932533 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2121(3) 0.74725(13) 0.9328(6) 0.0512(11) Uani 1 1 d . . . . .
H28A H 0.160752 0.754257 0.863856 0.077 Uiso 1 1 calc R U . . .
H28B H 0.246116 0.772329 0.956981 0.077 Uiso 1 1 calc R U . . .
H28C H 0.195281 0.735485 1.024944 0.077 Uiso 1 1 calc R U . . .
C29 C 0.0350(2) 0.57662(10) 0.3893(4) 0.0277(7) Uani 1 1 d . . . . .
H29A H -0.026330 0.580377 0.398976 0.033 Uiso 1 1 calc R U . . .
H29B H 0.040395 0.551781 0.326769 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0668(2) 0.61413(11) 0.3128(4) 0.0343(8) Uani 1 1 d . . . . .
H30A H 0.034522 0.616495 0.211215 0.041 Uiso 1 1 calc R U . . .
H30B H 0.127744 0.609824 0.301268 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0584(3) 0.65451(12) 0.3959(5) 0.0474(10) Uani 1 1 d . . . . .
H31A H 0.088709 0.676604 0.347654 0.057 Uiso 1 1 calc R U . . .
H31B H 0.086718 0.651431 0.500059 0.057 Uiso 1 1 calc R U . . .
C32 C -0.0343(3) 0.66791(13) 0.3991(5) 0.0505(11) Uani 1 1 d . . . . .
H32A H -0.062912 0.671037 0.296382 0.076 Uiso 1 1 calc R U . . .
H32B H -0.035383 0.694418 0.451942 0.076 Uiso 1 1 calc R U . . .
H32C H -0.064104 0.646847 0.451194 0.076 Uiso 1 1 calc R U . . .
C33 C 0.0708(2) 0.39073(11) 0.2287(4) 0.0327(8) Uani 1 1 d . . . . .
H33A H 0.087558 0.408834 0.148770 0.039 Uiso 1 1 calc R U . . .
H33B H 0.037289 0.407341 0.292756 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0188(2) 0.35471(12) 0.1617(4) 0.0365(8) Uani 1 1 d . . . . .
H34A H -0.033928 0.365439 0.102538 0.044 Uiso 1 1 calc R U . . .
H34B H 0.001630 0.337527 0.243695 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0655(3) 0.32748(12) 0.0614(4) 0.0396(8) Uani 1 1 d . . . . .
H35A H 0.117919 0.316350 0.120384 0.047 Uiso 1 1 calc R U . . .
H35B H 0.083020 0.344542 -0.020665 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0109(3) 0.29163(14) -0.0055(6) 0.0561(12) Uani 1 1 d . . . . .
H36A H -0.002387 0.273233 0.074919 0.084 Uiso 1 1 calc R U . . .
H36B H 0.042143 0.276121 -0.074430 0.084 Uiso 1 1 calc R U . . .
H36C H -0.042394 0.302401 -0.060080 0.084 Uiso 1 1 calc R U . . .
C37 C 0.2689(3) 0.31583(13) 0.5139(6) 0.0542(11) Uani 1 1 d . . . . .
H37A H 0.221638 0.331182 0.551028 0.065 Uiso 1 1 calc R U . . .
H37B H 0.318351 0.316195 0.593900 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2417(4) 0.27202(15) 0.4838(7) 0.0656(13) Uani 1 1 d . . . . .
H38A H 0.216711 0.261135 0.571119 0.079 Uiso 1 1 calc R U . . .
H38B H 0.196734 0.271279 0.396123 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3121(4) 0.24535(18) 0.4547(8) 0.0771(16) Uani 1 1 d . . . . .
H39A H 0.361080 0.249634 0.533976 0.093 Uiso 1 1 calc R U . . .
H39B H 0.330698 0.253169 0.357713 0.093 Uiso 1 1 calc R U . . .
C40 C 0.2861(4) 0.19802(15) 0.4501(7) 0.0715(15) Uani 1 1 d . . . . .
H40A H 0.271829 0.189626 0.548454 0.107 Uiso 1 1 calc R U . . .
H40B H 0.333899 0.181257 0.424760 0.107 Uiso 1 1 calc R U . . .
H40C H 0.236261 0.193841 0.374354 0.107 Uiso 1 1 calc R U . . .
C41 C 0.70237(19) 0.45697(10) 0.8276(3) 0.0245(6) Uani 1 1 d . . . . .
H41A H 0.700606 0.486298 0.795109 0.029 Uiso 1 1 calc R U . . .
H41B H 0.727601 0.440373 0.752063 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7570(2) 0.45300(11) 0.9780(4) 0.0279(7) Uani 1 1 d . . . . .
H42A H 0.756461 0.423919 1.012918 0.033 Uiso 1 1 calc R U . . .
H42B H 0.733413 0.470698 1.052470 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8485(2) 0.46617(13) 0.9646(4) 0.0344(8) Uani 1 1 d . . . . .
H43A H 0.873276 0.446631 0.897360 0.041 Uiso 1 1 calc R U . . .
H43B H 0.847610 0.494022 0.918355 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9053(2) 0.46736(14) 1.1144(4) 0.0422(9) Uani 1 1 d . . . . .
H44A H 0.883599 0.488164 1.179112 0.063 Uiso 1 1 calc R U . . .
H44B H 0.963778 0.474592 1.098555 0.063 Uiso 1 1 calc R U . . .
H44C H 0.905283 0.440082 1.162270 0.063 Uiso 1 1 calc R U . . .
C45 C 0.5843(2) 0.56343(10) 0.9653(4) 0.0303(7) Uani 1 1 d . . . . .
H45A H 0.528190 0.568330 0.999921 0.036 Uiso 1 1 calc R U . . .
H45B H 0.589661 0.582181 0.880050 0.036 Uiso 1 1 calc R U . . .
C46 C 0.6559(2) 0.57152(11) 1.0915(4) 0.0323(7) Uani 1 1 d . . . . .
H46A H 0.656334 0.549024 1.166383 0.039 Uiso 1 1 calc R U . . .
H46B H 0.644073 0.597818 1.141522 0.039 Uiso 1 1 calc R U . . .
C47 C 0.7437(2) 0.57420(13) 1.0408(4) 0.0386(8) Uani 1 1 d . . . . .
H47A H 0.745113 0.597896 0.971386 0.046 Uiso 1 1 calc R U . . .
H47B H 0.754874 0.548596 0.986095 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8139(3) 0.57980(15) 1.1754(5) 0.0506(11) Uani 1 1 d . . . . .
H48A H 0.803198 0.605324 1.228947 0.076 Uiso 1 1 calc R U . . .
H48B H 0.869770 0.581555 1.139669 0.076 Uiso 1 1 calc R U . . .
H48C H 0.813221 0.556081 1.243212 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51715(6) 0.34582(3) 0.93988(9) 0.0341(2) Uani 1 1 d . . . . .
Cl2 Cl 0.72414(5) 0.35057(3) 0.76499(12) 0.0439(2) Uani 1 1 d . . . . .
O1 O 0.20301(14) 0.61215(7) 0.6940(3) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.08235(13) 0.57006(7) 0.5366(2) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.14590(15) 0.37366(7) 0.3171(3) 0.0330(5) Uani 1 1 d . . . . .
O4 O 0.29248(15) 0.33697(7) 0.3830(3) 0.0350(6) Uani 1 1 d . . . . .
O5 O 0.61570(13) 0.44243(7) 0.8384(2) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.59123(14) 0.52107(7) 0.9203(3) 0.0270(5) Uani 1 1 d . . . . .
Zn Zn 0.58634(3) 0.36289(2) 0.74887(5) 0.02436(13) Uani 1 1 d . . . . .
S1 S 0.40938(5) 0.57461(2) 0.77453(8) 0.02361(18) Uani 1 1 d . . . . .
S2 S 0.11591(5) 0.47623(2) 0.39271(9) 0.02414(18) Uani 1 1 d . . . . .
N1 N 0.50794(16) 0.40357(8) 0.6109(3) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.53764(17) 0.32392(8) 0.5677(3) 0.0250(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C15 1.399(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.414(4) . ?
C2 C18 1.392(4) . ?
C2 C3 1.407(4) . ?
C3 C7 1.378(4) . ?
C3 C4 1.384(4) . ?
C4 C10 1.383(4) . ?
C4 C5 1.404(4) . ?
C5 C11 1.389(4) . ?
C5 C6 1.404(4) . ?
C6 C14 1.407(4) . ?
C7 C8 1.419(4) . ?
C7 S1 1.789(3) . ?
C8 O1 1.356(4) . ?
C8 C9 1.421(4) . ?
C9 O2 1.369(4) . ?
C9 C10 1.410(4) . ?
C10 S2 1.778(3) . ?
C11 C12 1.420(5) . ?
C11 S2 1.780(3) . ?
C12 O3 1.349(4) . ?
C12 C13 1.415(5) . ?
C13 O4 1.384(4) . ?
C13 C14 1.417(5) . ?
C14 C19 1.448(4) . ?
C15 N1 1.379(4) . ?
C15 C16 1.418(4) . ?
C16 O5 1.378(4) . ?
C16 C17 1.407(5) . ?
C17 O6 1.359(4) . ?
C17 C18 1.427(4) . ?
C18 S1 1.788(3) . ?
C19 N1 1.332(4) . ?
C19 C20 1.487(4) . ?
C20 N2 1.342(4) . ?
C20 C21 1.393(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 N2 1.340(4) . ?
C24 H24 0.9500 . ?
C25 O1 1.433(4) . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.450(4) . ?
C29 C30 1.511(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O3 1.447(4) . ?
C33 C34 1.503(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O4 1.452(5) . ?
C37 C38 1.492(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.456(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.581(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.461(4) . ?
C41 C42 1.512(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.525(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O6 1.434(4) . ?
C45 C46 1.516(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.541(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cl1 Zn 2.2249(9) . ?
Cl2 Zn 2.1966(9) . ?
Zn N1 2.096(3) . ?
Zn N2 2.123(3) . ?

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
C15 C1 C2 119.0(3) . . ?
C15 C1 C6 119.7(3) . . ?
C2 C1 C6 120.0(3) . . ?
C18 C2 C1 124.0(3) . . ?
C18 C2 C3 113.8(3) . . ?
C1 C2 C3 120.8(3) . . ?
C7 C3 C4 122.4(3) . . ?
C7 C3 C2 116.7(3) . . ?
C4 C3 C2 119.0(3) . . ?
C10 C4 C3 121.9(3) . . ?
C10 C4 C5 116.1(3) . . ?
C3 C4 C5 120.8(3) . . ?
C11 C5 C4 113.5(3) . . ?
C11 C5 C6 124.7(3) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C14 119.4(3) . . ?
C5 C6 C1 118.5(3) . . ?
C14 C6 C1 121.2(3) . . ?
C3 C7 C8 117.1(3) . . ?
C3 C7 S1 107.7(2) . . ?
C8 C7 S1 134.4(2) . . ?
O1 C8 C7 125.2(3) . . ?
O1 C8 C9 114.0(3) . . ?
C7 C8 C9 120.6(3) . . ?
O2 C9 C10 121.9(3) . . ?
O2 C9 C8 117.4(3) . . ?
C10 C9 C8 120.2(3) . . ?
C4 C10 C9 117.6(3) . . ?
C4 C10 S2 108.4(2) . . ?
C9 C10 S2 133.5(2) . . ?
C5 C11 C12 116.7(3) . . ?
C5 C11 S2 109.6(2) . . ?
C12 C11 S2 133.0(2) . . ?
O3 C12 C13 115.2(3) . . ?
O3 C12 C11 125.5(3) . . ?
C13 C12 C11 119.0(3) . . ?
O4 C13 C12 116.0(3) . . ?
O4 C13 C14 120.3(3) . . ?
C12 C13 C14 123.5(3) . . ?
C6 C14 C13 116.6(3) . . ?
C6 C14 C19 114.2(3) . . ?
C13 C14 C19 128.7(3) . . ?
N1 C15 C1 119.1(3) . . ?
N1 C15 C16 122.8(3) . . ?
C1 C15 C16 118.2(3) . . ?
O5 C16 C17 120.6(3) . . ?
O5 C16 C15 116.6(3) . . ?
C17 C16 C15 122.4(3) . . ?
O6 C17 C16 115.0(3) . . ?
O6 C17 C18 125.8(3) . . ?
C16 C17 C18 119.0(3) . . ?
C2 C18 C17 117.3(3) . . ?
C2 C18 S1 108.8(2) . . ?
C17 C18 S1 133.3(2) . . ?
N1 C19 C14 123.3(3) . . ?
N1 C19 C20 113.1(3) . . ?
C14 C19 C20 123.6(3) . . ?
N2 C20 C21 121.9(3) . . ?
N2 C20 C19 114.8(3) . . ?
C21 C20 C19 122.8(3) . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N2 C24 C23 122.2(3) . . ?
N2 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
O1 C25 C26 106.4(3) . . ?
O1 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O1 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 113.5(3) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 111.3(3) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 111.8(3) . . ?
O2 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O2 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 114.0(3) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 113.5(3) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 106.9(3) . . ?
O3 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 113.9(3) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 112.5(3) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 113.3(4) . . ?
O4 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
O4 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 112.6(5) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 111.9(5) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C42 110.0(2) . . ?
O5 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O5 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 109.9(3) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 113.0(3) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C46 107.4(3) . . ?
O6 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O6 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47 113.8(3) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 111.1(3) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 O1 C25 119.6(2) . . ?
C9 O2 C29 116.3(2) . . ?
C12 O3 C33 118.6(3) . . ?
C13 O4 C37 112.1(3) . . ?
C16 O5 C41 115.8(2) . . ?
C17 O6 C45 119.0(2) . . ?
N1 Zn N2 77.85(10) . . ?
N1 Zn Cl2 130.88(8) . . ?
N2 Zn Cl2 101.46(8) . . ?
N1 Zn Cl1 107.58(7) . . ?
N2 Zn Cl1 106.44(8) . . ?
Cl2 Zn Cl1 119.11(4) . . ?
C18 S1 C7 92.72(14) . . ?
C10 S2 C11 92.37(15) . . ?
C19 N1 C15 120.7(3) . . ?
C19 N1 Zn 112.7(2) . . ?
C15 N1 Zn 122.8(2) . . ?
C24 N2 C20 118.9(3) . . ?
C24 N2 Zn 126.1(2) . . ?
C20 N2 Zn 113.1(2) . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.113



####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1830628'
_audit_update_record             
;
2018-03-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6b
_chemical_name_common            6b
_chemical_melting_point          386
_chemical_formula_moiety         'C48 H58 N2 O6 Se2'
_chemical_formula_sum            'C48 H58 N2 O6 Se2'
_chemical_formula_weight         916.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.8970(3)
_cell_length_b                   17.4785(6)
_cell_length_c                   31.1201(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.6460(10)
_cell_angle_gamma                90
_cell_volume                     4290.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      72.33

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.566
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0.8332
_diffrn_reflns_number            35131
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.806
_diffrn_reflns_theta_max         72.334
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8402
_reflns_number_gt                7949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+3.1531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8402
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.3999(2) 0.33896(11) 0.44630(6) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.4118(2) 0.40537(12) 0.42170(6) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.3627(3) 0.47747(11) 0.43778(7) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.2974(3) 0.48211(12) 0.47826(7) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.2813(3) 0.41482(11) 0.50318(6) 0.0199(4) Uani 1 1 d . . . . .
C6 C 0.3340(2) 0.34354(11) 0.48794(6) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.3804(3) 0.54147(12) 0.41156(6) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.3293(3) 0.61239(12) 0.42779(6) 0.0220(4) Uani 1 1 d . . . . .
C9 C 0.2623(3) 0.61759(12) 0.46980(7) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.2450(3) 0.55146(12) 0.49507(6) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.2117(3) 0.42330(11) 0.54320(6) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.1984(3) 0.35807(12) 0.56926(6) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.2541(3) 0.28638(12) 0.55428(6) 0.0220(4) Uani 1 1 d . . . . .
C14 C 0.3226(3) 0.27727(11) 0.51322(6) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.4508(3) 0.26826(12) 0.43016(6) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.5130(3) 0.26726(12) 0.38781(6) 0.0217(4) Uani 1 1 d . . . . .
C17 C 0.5246(3) 0.33464(12) 0.36341(6) 0.0208(4) Uani 1 1 d . . . . .
C18 C 0.4735(3) 0.40434(12) 0.38079(6) 0.0203(4) Uani 1 1 d . . . . .
C19 C 0.3834(3) 0.20723(12) 0.49404(6) 0.0215(4) Uani 1 1 d . . . . .
C20 C 0.3881(3) 0.13250(12) 0.51746(7) 0.0246(4) Uani 1 1 d . . . . .
C21 C 0.5287(3) 0.11252(14) 0.54303(7) 0.0309(5) Uani 1 1 d . . . . .
H21 H 0.619871 0.147379 0.547934 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5332(3) 0.04017(15) 0.56134(8) 0.0363(6) Uani 1 1 d . . . . .
H22 H 0.628423 0.024548 0.578957 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3991(3) -0.00865(13) 0.55380(8) 0.0343(5) Uani 1 1 d . . . . .
H23 H 0.399952 -0.058706 0.565703 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2634(4) 0.01708(14) 0.52848(8) 0.0354(5) Uani 1 1 d . . . . .
H24 H 0.169829 -0.016508 0.523662 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4163(3) 0.68668(12) 0.36742(7) 0.0240(4) Uani 1 1 d . . . . .
H25A H 0.368937 0.649423 0.346122 0.029 Uiso 1 1 calc R U . . .
H25B H 0.538683 0.676004 0.372501 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3899(3) 0.76746(12) 0.35112(7) 0.0276(5) Uani 1 1 d . . . . .
H26A H 0.439466 0.803737 0.372655 0.033 Uiso 1 1 calc R U . . .
H26B H 0.266835 0.777966 0.347837 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4700(4) 0.78095(13) 0.30828(8) 0.0361(6) Uani 1 1 d . . . . .
H27A H 0.592275 0.768495 0.311226 0.043 Uiso 1 1 calc R U . . .
H27B H 0.417147 0.746189 0.286423 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4492(4) 0.86289(15) 0.29301(9) 0.0474(7) Uani 1 1 d . . . . .
H28A H 0.502429 0.869003 0.265393 0.071 Uiso 1 1 calc R U . . .
H28B H 0.328230 0.875171 0.289479 0.071 Uiso 1 1 calc R U . . .
H28C H 0.503329 0.897474 0.314279 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1409(3) 0.69850(12) 0.52157(7) 0.0226(4) Uani 1 1 d . . . . .
H29A H 0.213975 0.675292 0.544767 0.027 Uiso 1 1 calc R U . . .
H29B H 0.031144 0.671025 0.520324 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1114(3) 0.78188(12) 0.53171(7) 0.0243(4) Uani 1 1 d . . . . .
H30A H 0.035820 0.805141 0.509052 0.029 Uiso 1 1 calc R U . . .
H30B H 0.220543 0.809876 0.532682 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0303(3) 0.78752(13) 0.57521(7) 0.0271(5) Uani 1 1 d . . . . .
H31A H -0.081547 0.761903 0.573148 0.032 Uiso 1 1 calc R U . . .
H31B H 0.102209 0.759689 0.596931 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0067(4) 0.86892(15) 0.59047(9) 0.0387(6) Uani 1 1 d . . . . .
H32A H -0.045649 0.868434 0.618419 0.058 Uiso 1 1 calc R U . . .
H32B H 0.117186 0.894397 0.593343 0.058 Uiso 1 1 calc R U . . .
H32C H -0.066757 0.896613 0.569536 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0649(3) 0.42234(12) 0.62755(7) 0.0240(4) Uani 1 1 d . . . . .
H33A H -0.030634 0.440398 0.608453 0.029 Uiso 1 1 calc R U . . .
H33B H 0.149453 0.463992 0.630735 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0022(3) 0.40041(14) 0.67083(7) 0.0284(5) Uani 1 1 d . . . . .
H34A H -0.076112 0.356472 0.666966 0.034 Uiso 1 1 calc R U . . .
H34B H -0.063437 0.443740 0.681993 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1393(3) 0.37928(18) 0.70402(8) 0.0419(6) Uani 1 1 d . . . . .
H35A H 0.217681 0.423137 0.708201 0.050 Uiso 1 1 calc R U . . .
H35B H 0.205132 0.335757 0.693117 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0705(5) 0.3575(2) 0.74707(9) 0.0608(9) Uani 1 1 d . . . . .
H36A H 0.164876 0.344399 0.767299 0.091 Uiso 1 1 calc R U . . .
H36B H 0.007445 0.400768 0.758411 0.091 Uiso 1 1 calc R U . . .
H36C H -0.005111 0.313343 0.743319 0.091 Uiso 1 1 calc R U . . .
C37 C 0.0906(3) 0.18964(13) 0.58705(7) 0.0273(5) Uani 1 1 d . . . . .
H37A H 0.054735 0.161853 0.560440 0.033 Uiso 1 1 calc R U . . .
H37B H 0.003588 0.228546 0.592979 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1120(3) 0.13466(14) 0.62433(7) 0.0320(5) Uani 1 1 d . . . . .
H38A H 0.121616 0.164129 0.651499 0.038 Uiso 1 1 calc R U . . .
H38B H 0.218691 0.105676 0.621652 0.038 Uiso 1 1 calc R U . . .
C39 C -0.0343(3) 0.07869(13) 0.62647(8) 0.0338(5) Uani 1 1 d . . . . .
H39A H -0.038751 0.046574 0.600244 0.041 Uiso 1 1 calc R U . . .
H39B H -0.141925 0.107625 0.627050 0.041 Uiso 1 1 calc R U . . .
C40 C -0.0181(4) 0.02711(16) 0.66595(10) 0.0484(7) Uani 1 1 d . . . . .
H40A H -0.115039 -0.007916 0.665955 0.073 Uiso 1 1 calc R U . . .
H40B H 0.087103 -0.002490 0.665231 0.073 Uiso 1 1 calc R U . . .
H40C H -0.016070 0.058559 0.692037 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4265(3) 0.15081(13) 0.35635(8) 0.0305(5) Uani 1 1 d . . . . .
H41A H 0.339510 0.180600 0.339648 0.037 Uiso 1 1 calc R U . . .
H41B H 0.373273 0.128479 0.381672 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4953(3) 0.08805(13) 0.32879(7) 0.0319(5) Uani 1 1 d . . . . .
H42A H 0.401794 0.052768 0.320107 0.038 Uiso 1 1 calc R U . . .
H42B H 0.580776 0.058478 0.346120 0.038 Uiso 1 1 calc R U . . .
C43 C 0.5759(4) 0.11758(15) 0.28877(8) 0.0405(6) Uani 1 1 d . . . . .
H43A H 0.498386 0.155045 0.274315 0.049 Uiso 1 1 calc R U . . .
H43B H 0.682226 0.144660 0.297339 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6151(4) 0.05483(17) 0.25716(8) 0.0456(7) Uani 1 1 d . . . . .
H44A H 0.666767 0.077263 0.232050 0.068 Uiso 1 1 calc R U . . .
H44B H 0.693950 0.018120 0.271015 0.068 Uiso 1 1 calc R U . . .
H44C H 0.509998 0.028512 0.247978 0.068 Uiso 1 1 calc R U . . .
C45 C 0.7528(3) 0.31388(13) 0.31671(7) 0.0251(4) Uani 1 1 d . . . . .
H45A H 0.772231 0.305369 0.285873 0.030 Uiso 1 1 calc R U . . .
H45B H 0.779988 0.265736 0.332314 0.030 Uiso 1 1 calc R U . . .
C46 C 0.8694(3) 0.37671(15) 0.33377(8) 0.0360(5) Uani 1 1 d . . . . .
H46A H 0.846883 0.385990 0.364365 0.043 Uiso 1 1 calc R U . . .
H46B H 0.842803 0.424435 0.317712 0.043 Uiso 1 1 calc R U . . .
C47 C 1.0570(3) 0.3585(2) 0.33018(10) 0.0500(7) Uani 1 1 d . . . . .
H47A H 1.123990 0.394480 0.348736 0.060 Uiso 1 1 calc R U . . .
H47B H 1.078698 0.306226 0.341354 0.060 Uiso 1 1 calc R U . . .
C48 C 1.1183(4) 0.3633(2) 0.28551(11) 0.0595(8) Uani 1 1 d . . . . .
H48A H 1.239418 0.350867 0.285921 0.089 Uiso 1 1 calc R U . . .
H48B H 1.055204 0.326840 0.266975 0.089 Uiso 1 1 calc R U . . .
H48C H 1.100571 0.415241 0.274370 0.089 Uiso 1 1 calc R U . . .
O1 O 0.3303(2) 0.68097(9) 0.40681(5) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.2200(2) 0.69022(8) 0.48135(5) 0.0271(3) Uani 1 1 d . . . . .
O3 O 0.1403(2) 0.35573(9) 0.60972(5) 0.0291(3) Uani 1 1 d . . . . .
O4 O 0.25292(19) 0.22559(8) 0.58223(5) 0.0241(3) Uani 1 1 d . . . . .
O5 O 0.56503(19) 0.19973(8) 0.37008(5) 0.0234(3) Uani 1 1 d . . . . .
O6 O 0.57618(19) 0.33286(9) 0.32166(4) 0.0239(3) Uani 1 1 d . . . . .
Se1 Se 0.46899(3) 0.50597(2) 0.35791(2) 0.02213(8) Uani 1 1 d . . . . .
Se2 Se 0.15870(3) 0.52979(2) 0.55081(2) 0.02093(7) Uani 1 1 d . . . . .
N1 N 0.4424(2) 0.20271(10) 0.45510(5) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.2546(3) 0.08659(11) 0.51014(6) 0.0313(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(3) . ?
C1 C15 1.400(3) . ?
C1 C6 1.421(3) . ?
C2 C18 1.384(3) . ?
C2 C3 1.417(3) . ?
C3 C4 1.385(3) . ?
C3 C7 1.395(3) . ?
C4 C10 1.391(3) . ?
C4 C5 1.418(3) . ?
C5 C11 1.392(3) . ?
C5 C6 1.403(3) . ?
C6 C14 1.405(3) . ?
C7 C8 1.405(3) . ?
C7 Se1 1.942(2) . ?
C8 O1 1.365(2) . ?
C8 C9 1.436(3) . ?
C9 O2 1.365(2) . ?
C9 C10 1.408(3) . ?
C10 Se2 1.930(2) . ?
C11 C12 1.406(3) . ?
C11 Se2 1.925(2) . ?
C12 O3 1.360(2) . ?
C12 C13 1.414(3) . ?
C13 O4 1.373(2) . ?
C13 C14 1.420(3) . ?
C14 C19 1.453(3) . ?
C15 N1 1.387(3) . ?
C15 C16 1.428(3) . ?
C16 O5 1.374(2) . ?
C16 C17 1.407(3) . ?
C17 O6 1.380(2) . ?
C17 C18 1.400(3) . ?
C18 Se1 1.913(2) . ?
C19 N1 1.320(3) . ?
C19 C20 1.495(3) . ?
C20 N2 1.336(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 N2 1.343(3) . ?
C24 H24 0.9500 . ?
C25 O1 1.432(2) . ?
C25 C26 1.511(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.432(2) . ?
C29 C30 1.512(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O3 1.432(2) . ?
C33 C34 1.505(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.507(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O4 1.442(3) . ?
C37 C38 1.510(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.517(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.438(3) . ?
C41 C42 1.509(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.515(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O6 1.449(3) . ?
C45 C46 1.513(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.524(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.495(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C2 C1 C15 120.63(18) . . ?
C2 C1 C6 119.34(18) . . ?
C15 C1 C6 120.03(18) . . ?
C18 C2 C1 121.94(19) . . ?
C18 C2 C3 116.75(19) . . ?
C1 C2 C3 121.30(18) . . ?
C4 C3 C7 122.43(19) . . ?
C4 C3 C2 119.52(19) . . ?
C7 C3 C2 118.05(19) . . ?
C3 C4 C10 121.52(19) . . ?
C3 C4 C5 119.70(19) . . ?
C10 C4 C5 118.77(19) . . ?
C11 C5 C6 122.17(19) . . ?
C11 C5 C4 116.75(18) . . ?
C6 C5 C4 121.07(18) . . ?
C5 C6 C14 121.00(18) . . ?
C5 C6 C1 119.03(18) . . ?
C14 C6 C1 119.97(18) . . ?
C3 C7 C8 117.33(18) . . ?
C3 C7 Se1 107.24(15) . . ?
C8 C7 Se1 135.41(16) . . ?
O1 C8 C7 126.49(18) . . ?
O1 C8 C9 112.99(17) . . ?
C7 C8 C9 120.49(18) . . ?
O2 C9 C10 125.79(18) . . ?
O2 C9 C8 113.81(17) . . ?
C10 C9 C8 120.39(18) . . ?
C4 C10 C9 117.84(18) . . ?
C4 C10 Se2 106.89(15) . . ?
C9 C10 Se2 135.26(15) . . ?
C5 C11 C12 118.21(18) . . ?
C5 C11 Se2 108.06(14) . . ?
C12 C11 Se2 133.71(15) . . ?
O3 C12 C11 126.56(18) . . ?
O3 C12 C13 113.69(18) . . ?
C11 C12 C13 119.72(18) . . ?
O4 C13 C12 117.74(18) . . ?
O4 C13 C14 119.82(18) . . ?
C12 C13 C14 122.24(18) . . ?
C6 C14 C13 116.63(18) . . ?
C6 C14 C19 115.69(18) . . ?
C13 C14 C19 127.67(19) . . ?
N1 C15 C1 120.42(18) . . ?
N1 C15 C16 122.26(18) . . ?
C1 C15 C16 117.32(18) . . ?
O5 C16 C17 118.33(18) . . ?
O5 C16 C15 120.22(18) . . ?
C17 C16 C15 121.44(18) . . ?
O6 C17 C18 119.10(18) . . ?
O6 C17 C16 121.24(18) . . ?
C18 C17 C16 119.55(18) . . ?
C2 C18 C17 119.12(19) . . ?
C2 C18 Se1 109.21(15) . . ?
C17 C18 Se1 131.67(15) . . ?
N1 C19 C14 124.37(19) . . ?
N1 C19 C20 113.17(18) . . ?
C14 C19 C20 122.45(18) . . ?
N2 C20 C21 123.6(2) . . ?
N2 C20 C19 116.12(19) . . ?
C21 C20 C19 120.2(2) . . ?
C20 C21 C22 118.2(2) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.0(2) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N2 C24 C23 124.2(2) . . ?
N2 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O1 C25 C26 106.81(17) . . ?
O1 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 112.52(18) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.2(2) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 110.94(17) . . ?
O2 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 108.78(17) . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 113.67(19) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C34 107.43(17) . . ?
O3 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 C35 114.85(19) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 113.1(2) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 106.79(18) . . ?
O4 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
O4 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 112.7(2) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 112.4(2) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C42 108.18(18) . . ?
O5 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O5 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 C43 113.3(2) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 113.2(2) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C46 111.69(18) . . ?
O6 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O6 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 113.6(2) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.5(3) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 O1 C25 118.96(16) . . ?
C9 O2 C29 116.50(16) . . ?
C12 O3 C33 119.90(16) . . ?
C13 O4 C37 115.80(16) . . ?
C16 O5 C41 113.13(16) . . ?
C17 O6 C45 115.65(15) . . ?
C18 Se1 C7 88.73(9) . . ?
C11 Se2 C10 89.51(9) . . ?
C19 N1 C15 119.48(18) . . ?
C20 N2 C24 116.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C1 C2 C18 0.1(3) . . . . ?
C6 C1 C2 C18 -179.38(18) . . . . ?
C15 C1 C2 C3 -179.26(19) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C18 C2 C3 C4 178.95(19) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C18 C2 C3 C7 -0.2(3) . . . . ?
C1 C2 C3 C7 179.17(19) . . . . ?
C7 C3 C4 C10 0.2(3) . . . . ?
C2 C3 C4 C10 -178.95(19) . . . . ?
C7 C3 C4 C5 179.41(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C11 -178.78(19) . . . . ?
C10 C4 C5 C11 0.5(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C10 C4 C5 C6 -179.27(19) . . . . ?
C11 C5 C6 C14 -1.7(3) . . . . ?
C4 C5 C6 C14 178.07(19) . . . . ?
C11 C5 C6 C1 178.41(18) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C15 C1 C6 C5 -178.99(18) . . . . ?
C2 C1 C6 C14 -179.44(18) . . . . ?
C15 C1 C6 C14 1.1(3) . . . . ?
C4 C3 C7 C8 0.2(3) . . . . ?
C2 C3 C7 C8 179.31(19) . . . . ?
C4 C3 C7 Se1 -178.08(17) . . . . ?
C2 C3 C7 Se1 1.0(2) . . . . ?
C3 C7 C8 O1 -177.5(2) . . . . ?
Se1 C7 C8 O1 0.2(4) . . . . ?
C3 C7 C8 C9 0.1(3) . . . . ?
Se1 C7 C8 C9 177.77(16) . . . . ?
O1 C8 C9 O2 -2.8(3) . . . . ?
C7 C8 C9 O2 179.33(18) . . . . ?
O1 C8 C9 C10 177.12(18) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C3 C4 C10 C9 -0.8(3) . . . . ?
C5 C4 C10 C9 179.94(18) . . . . ?
C3 C4 C10 Se2 178.47(16) . . . . ?
C5 C4 C10 Se2 -0.8(2) . . . . ?
O2 C9 C10 C4 -179.02(19) . . . . ?
C8 C9 C10 C4 1.1(3) . . . . ?
O2 C9 C10 Se2 2.0(3) . . . . ?
C8 C9 C10 Se2 -177.91(16) . . . . ?
C6 C5 C11 C12 1.6(3) . . . . ?
C4 C5 C11 C12 -178.20(18) . . . . ?
C6 C5 C11 Se2 179.86(16) . . . . ?
C4 C5 C11 Se2 0.1(2) . . . . ?
C5 C11 C12 O3 177.28(19) . . . . ?
Se2 C11 C12 O3 -0.5(3) . . . . ?
C5 C11 C12 C13 -0.4(3) . . . . ?
Se2 C11 C12 C13 -178.20(16) . . . . ?
O3 C12 C13 O4 -3.7(3) . . . . ?
C11 C12 C13 O4 174.29(18) . . . . ?
O3 C12 C13 C14 -178.57(19) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C5 C6 C14 C13 0.6(3) . . . . ?
C1 C6 C14 C13 -179.48(18) . . . . ?
C5 C6 C14 C19 -179.20(18) . . . . ?
C1 C6 C14 C19 0.7(3) . . . . ?
O4 C13 C14 C6 -174.28(18) . . . . ?
C12 C13 C14 C6 0.5(3) . . . . ?
O4 C13 C14 C19 5.5(3) . . . . ?
C12 C13 C14 C19 -179.7(2) . . . . ?
C2 C1 C15 N1 178.49(18) . . . . ?
C6 C1 C15 N1 -2.1(3) . . . . ?
C2 C1 C15 C16 -0.6(3) . . . . ?
C6 C1 C15 C16 178.90(18) . . . . ?
N1 C15 C16 O5 1.0(3) . . . . ?
C1 C15 C16 O5 180.00(18) . . . . ?
N1 C15 C16 C17 -178.38(19) . . . . ?
C1 C15 C16 C17 0.6(3) . . . . ?
O5 C16 C17 O6 4.2(3) . . . . ?
C15 C16 C17 O6 -176.47(18) . . . . ?
O5 C16 C17 C18 -179.61(18) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C1 C2 C18 C17 0.3(3) . . . . ?
C3 C2 C18 C17 179.71(18) . . . . ?
C1 C2 C18 Se1 179.85(16) . . . . ?
C3 C2 C18 Se1 -0.8(2) . . . . ?
O6 C17 C18 C2 176.06(18) . . . . ?
C16 C17 C18 C2 -0.3(3) . . . . ?
O6 C17 C18 Se1 -3.3(3) . . . . ?
C16 C17 C18 Se1 -179.63(16) . . . . ?
C6 C14 C19 N1 -1.8(3) . . . . ?
C13 C14 C19 N1 178.4(2) . . . . ?
C6 C14 C19 C20 176.98(19) . . . . ?
C13 C14 C19 C20 -2.8(3) . . . . ?
N1 C19 C20 N2 -86.1(2) . . . . ?
C14 C19 C20 N2 95.1(2) . . . . ?
N1 C19 C20 C21 90.5(2) . . . . ?
C14 C19 C20 C21 -88.3(3) . . . . ?
N2 C20 C21 C22 1.5(4) . . . . ?
C19 C20 C21 C22 -174.9(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 N2 1.0(4) . . . . ?
O1 C25 C26 C27 -178.00(19) . . . . ?
C25 C26 C27 C28 -177.7(2) . . . . ?
O2 C29 C30 C31 -178.89(17) . . . . ?
C29 C30 C31 C32 175.6(2) . . . . ?
O3 C33 C34 C35 65.6(3) . . . . ?
C33 C34 C35 C36 -179.9(3) . . . . ?
O4 C37 C38 C39 -165.83(19) . . . . ?
C37 C38 C39 C40 -175.9(2) . . . . ?
O5 C41 C42 C43 -60.9(3) . . . . ?
C41 C42 C43 C44 -169.3(2) . . . . ?
O6 C45 C46 C47 178.7(2) . . . . ?
C45 C46 C47 C48 73.7(3) . . . . ?
C7 C8 O1 C25 -11.4(3) . . . . ?
C9 C8 O1 C25 170.86(18) . . . . ?
C26 C25 O1 C8 177.86(18) . . . . ?
C10 C9 O2 C29 -4.3(3) . . . . ?
C8 C9 O2 C29 175.57(17) . . . . ?
C30 C29 O2 C9 176.27(18) . . . . ?
C11 C12 O3 C33 8.1(3) . . . . ?
C13 C12 O3 C33 -174.05(18) . . . . ?
C34 C33 O3 C12 175.88(18) . . . . ?
C12 C13 O4 C37 79.7(2) . . . . ?
C14 C13 O4 C37 -105.3(2) . . . . ?
C38 C37 O4 C13 -170.23(18) . . . . ?
C17 C16 O5 C41 -105.7(2) . . . . ?
C15 C16 O5 C41 75.0(2) . . . . ?
C42 C41 O5 C16 167.33(18) . . . . ?
C18 C17 O6 C45 114.4(2) . . . . ?
C16 C17 O6 C45 -69.3(2) . . . . ?
C46 C45 O6 C17 -68.6(2) . . . . ?
C14 C19 N1 C15 0.9(3) . . . . ?
C20 C19 N1 C15 -177.96(18) . . . . ?
C1 C15 N1 C19 1.1(3) . . . . ?
C16 C15 N1 C19 -179.94(19) . . . . ?
C21 C20 N2 C24 -1.3(3) . . . . ?
C19 C20 N2 C24 175.2(2) . . . . ?
C23 C24 N2 C20 0.0(4) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.066



