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

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

data_aplado_16_pl
_database_code_depnum_ccdc_archive 'CCDC 1538063'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_date             2016-12-11T23:22:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C62 H120 Cd2 N6 O14 S4 Si4'
_chemical_formula_moiety         '2(C30 H56 Cd N3 O6 S2 Si2), 2 (C H4 O)'
_chemical_formula_weight         1639.03
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   17.9772(18)
_cell_length_b                   9.0260(10)
_cell_length_c                   27.903(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.161(8)
_cell_angle_gamma                90
_cell_volume                     4408.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21827
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.01

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.225
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1724
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -2 28 0.102
-9 -1 -23 0.123
7 -23 12 0.198
-3 24 -1 0.176
6 4 -23 0.125
-6 -8 23 0.1
-1 -39 -4 0.18
0 15 2 0.183
3 8 -11 0.175
-5 14 23 0.196
3 -9 -14 0.195
-5 -22 16 0.161


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_T_max  0.9164

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            98888
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.999
_reflns_number_total             16638
_reflns_number_gt                15723
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+6.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16638
_refine_ls_number_parameters     936
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(16)
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cd1 Cd 0.22816(2) 0.85346(4) 0.02823(2) 0.01827(10) Uani 1 1 d . . . . .
Cd2 Cd 0.72632(2) 1.12059(4) 0.03605(2) 0.01923(10) Uani 1 1 d . . . . .
S1 S 0.33118(8) 0.92431(17) 0.09852(5) 0.0270(3) Uani 1 1 d . . . . .
S2 S 0.22464(7) 0.62909(13) -0.02372(5) 0.0213(3) Uani 1 1 d . . . . .
S3 S 0.72217(8) 1.34665(14) -0.01567(5) 0.0223(3) Uani 1 1 d . . . . .
S4 S 0.82982(8) 1.05894(16) 0.10771(5) 0.0267(3) Uani 1 1 d . . . . .
Si1 Si 0.28355(8) 0.82498(16) 0.15170(5) 0.0212(3) Uani 1 1 d . . . . .
Si2 Si 0.12746(8) 0.63230(14) -0.08101(5) 0.0158(3) Uani 1 1 d . . . . .
Si3 Si 0.63127(8) 1.34078(15) -0.07695(5) 0.0172(3) Uani 1 1 d . . . . .
Si4 Si 0.78983(8) 1.19763(16) 0.15596(5) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.2242(2) 0.7008(4) 0.12299(13) 0.0274(8) Uani 1 1 d . . . . .
O2 O 0.2301(2) 0.9356(4) 0.17621(15) 0.0328(9) Uani 1 1 d . . . . .
O3 O 0.3462(2) 0.7630(5) 0.19792(14) 0.0322(9) Uani 1 1 d . . . . .
O4 O 0.1124(2) 0.8027(4) -0.10083(12) 0.0195(7) Uani 1 1 d . . . . .
O5 O 0.0490(2) 0.5836(4) -0.06518(12) 0.0199(7) Uani 1 1 d . . . . .
O6 O 0.1361(2) 0.5174(4) -0.12444(12) 0.0191(7) Uani 1 1 d . . . . .
O7 O 0.5483(2) 1.3856(4) -0.06609(13) 0.0220(7) Uani 1 1 d . . . . .
O8 O 0.6442(2) 1.4576(4) -0.11843(13) 0.0210(7) Uani 1 1 d . . . . .
O9 O 0.6207(2) 1.1707(4) -0.09721(12) 0.0191(7) Uani 1 1 d . . . . .
O10 O 0.7838(2) 1.1215(4) 0.20764(14) 0.0304(9) Uani 1 1 d . . . . .
O11 O 0.7075(2) 1.2604(4) 0.12510(13) 0.0289(9) Uani 1 1 d . . . . .
O12 O 0.8419(2) 1.3461(5) 0.17216(15) 0.0319(9) Uani 1 1 d . . . . .
N1 N 0.1131(2) 0.9337(5) 0.03475(15) 0.0217(9) Uani 1 1 d . . . . .
N2 N -0.0117(3) 0.9408(5) 0.02606(16) 0.0209(9) Uani 1 1 d . . . . .
N3 N -0.2611(3) 0.9491(5) -0.02460(17) 0.0217(9) Uani 1 1 d . . . . .
H3A H -0.251(4) 0.868(7) -0.012(2) 0.026 Uiso 1 1 d . U . . .
H3B H -0.307(4) 0.924(7) -0.041(2) 0.026 Uiso 1 1 d . U . . .
N4 N 0.6091(2) 1.0328(5) 0.03539(16) 0.0239(9) Uani 1 1 d . . . . .
N5 N 0.4840(2) 1.0267(5) 0.01971(16) 0.0217(9) Uani 1 1 d . . . . .
N6 N 0.2356(3) 1.0244(5) -0.03355(16) 0.0192(9) Uani 1 1 d . . . . .
H6A H 0.191(4) 1.029(7) -0.049(2) 0.023 Uiso 1 1 d . U . . .
H6B H 0.253(4) 1.119(7) -0.020(2) 0.023 Uiso 1 1 d . U . . .
C24 C 0.2466(3) 0.3618(6) -0.1193(2) 0.0309(13) Uani 1 1 d . . . . .
H24A H 0.2725 0.4013 -0.088 0.046 Uiso 1 1 calc R U . . .
H24B H 0.2835 0.3291 -0.137 0.046 Uiso 1 1 calc R U . . .
H24C H 0.2154 0.2795 -0.1143 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0162(4) 0.8985(8) -0.1163(2) 0.0417(16) Uani 1 1 d . . . . .
H15A H -0.0357 0.8073 -0.1064 0.063 Uiso 1 1 calc R U . . .
H15B H -0.0554 0.9467 -0.1404 0.063 Uiso 1 1 calc R U . . .
H15C H -0.0006 0.9619 -0.0882 0.063 Uiso 1 1 calc R U . . .
C16 C 0.0289(4) 0.7660(7) -0.1831(2) 0.0411(17) Uani 1 1 d . . . . .
H16A H 0.0721 0.7509 -0.1973 0.062 Uiso 1 1 calc R U . . .
H16B H -0.0117 0.8114 -0.2069 0.062 Uiso 1 1 calc R U . . .
H16C H 0.012 0.6724 -0.1732 0.062 Uiso 1 1 calc R U . . .
C2 C 0.0955(4) 0.7060(8) 0.1349(3) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.1074 0.7891 0.1568 0.08 Uiso 1 1 calc R U . . .
H2B H 0.0563 0.6473 0.1439 0.08 Uiso 1 1 calc R U . . .
H2C H 0.078 0.7409 0.1018 0.08 Uiso 1 1 calc R U . . .
C3 C 0.1504(5) 0.4849(9) 0.1027(3) 0.055(2) Uani 1 1 d . . . . .
H3C H 0.1341 0.5222 0.0698 0.083 Uiso 1 1 calc R U . . .
H3D H 0.1111 0.4232 0.1103 0.083 Uiso 1 1 calc R U . . .
H3E H 0.1963 0.428 0.1054 0.083 Uiso 1 1 calc R U . . .
C1 C 0.1658(3) 0.6132(6) 0.13844(19) 0.0276(12) Uani 1 1 d . . . . .
C5 C 0.2473(4) 1.0451(7) 0.2145(2) 0.0370(15) Uani 1 1 d . . . . .
C6 C 0.3091(5) 1.1478(9) 0.2068(3) 0.061(2) Uani 1 1 d . . . . .
H6C H 0.356 1.0937 0.2103 0.091 Uiso 1 1 calc R U . . .
H6D H 0.3159 1.2258 0.2308 0.091 Uiso 1 1 calc R U . . .
H6E H 0.295 1.1898 0.1744 0.091 Uiso 1 1 calc R U . . .
C7 C 0.2670(6) 0.9725(9) 0.2642(3) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.2295 0.8985 0.2661 0.094 Uiso 1 1 calc R U . . .
H7B H 0.2678 1.0457 0.2892 0.094 Uiso 1 1 calc R U . . .
H7C H 0.3164 0.9269 0.269 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1718(5) 1.1299(8) 0.2088(3) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.1596 1.1779 0.1773 0.086 Uiso 1 1 calc R U . . .
H8B H 0.1769 1.203 0.2343 0.086 Uiso 1 1 calc R U . . .
H8C H 0.1318 1.0619 0.2112 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4173(4) 0.6828(8) 0.2046(2) 0.0412(15) Uani 1 1 d . . . . .
C10 C 0.4806(5) 0.7964(11) 0.2036(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.4705 0.8444 0.172 0.089 Uiso 1 1 calc R U . . .
H10B H 0.529 0.7467 0.2092 0.089 Uiso 1 1 calc R U . . .
H10C H 0.4817 0.869 0.2289 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4273(5) 0.6118(10) 0.2546(3) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.4301 0.6874 0.2791 0.095 Uiso 1 1 calc R U . . .
H11B H 0.4735 0.5546 0.2617 0.095 Uiso 1 1 calc R U . . .
H11C H 0.3845 0.5481 0.2548 0.095 Uiso 1 1 calc R U . . .
C12 C 0.4131(5) 0.5706(10) 0.1644(3) 0.064(2) Uani 1 1 d . . . . .
H12A H 0.3689 0.5091 0.1624 0.096 Uiso 1 1 calc R U . . .
H12B H 0.4583 0.5101 0.1715 0.096 Uiso 1 1 calc R U . . .
H12C H 0.4095 0.6207 0.1336 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0516(3) 0.8665(6) -0.13836(18) 0.0222(11) Uani 1 1 d . . . . .
C14 C 0.0839(4) 1.0122(6) -0.1530(2) 0.0347(13) Uani 1 1 d . . . . .
H14A H 0.0913 1.0804 -0.1259 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0487 1.0539 -0.1809 0.052 Uiso 1 1 calc R U . . .
H14C H 0.1319 0.9937 -0.1615 0.052 Uiso 1 1 calc R U . . .
C29 C -0.1310(3) 1.0345(5) -0.02652(19) 0.0201(10) Uani 1 1 d . . . . .
H29A H -0.1357 1.1189 -0.0059 0.024 Uiso 1 1 calc R U . . .
H29B H -0.0993 1.0641 -0.0488 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1952(5) 0.5575(8) 0.1905(2) 0.0459(17) Uani 1 1 d . . . . .
H4A H 0.2404 0.4993 0.1922 0.069 Uiso 1 1 calc R U . . .
H4B H 0.1567 0.4976 0.1999 0.069 Uiso 1 1 calc R U . . .
H4C H 0.2071 0.6403 0.2125 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0173(3) 0.4400(6) -0.05835(19) 0.0230(11) Uani 1 1 d . . . . .
C19 C -0.0273(3) 0.3862(6) -0.1085(2) 0.0318(12) Uani 1 1 d . . . . .
H19A H -0.0662 0.457 -0.1221 0.048 Uiso 1 1 calc R U . . .
H19B H -0.0505 0.2924 -0.1049 0.048 Uiso 1 1 calc R U . . .
H19C H 0.0069 0.3753 -0.1302 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0791(3) 0.3290(6) -0.0360(2) 0.0284(12) Uani 1 1 d . . . . .
H18A H 0.1123 0.3141 -0.0581 0.043 Uiso 1 1 calc R U . . .
H18B H 0.0559 0.2365 -0.0307 0.043 Uiso 1 1 calc R U . . .
H18C H 0.1081 0.3664 -0.0052 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0362(4) 0.4662(7) -0.0237(2) 0.0364(14) Uani 1 1 d . . . . .
H20A H -0.0071 0.5013 0.0075 0.055 Uiso 1 1 calc R U . . .
H20B H -0.061 0.3749 -0.0189 0.055 Uiso 1 1 calc R U . . .
H20C H -0.0739 0.5386 -0.0378 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1966(3) 0.4811(6) -0.14868(19) 0.0224(11) Uani 1 1 d . . . . .
C22 C 0.2432(4) 0.6173(6) -0.1546(2) 0.0332(13) Uani 1 1 d . . . . .
H22A H 0.2097 0.6948 -0.1702 0.05 Uiso 1 1 calc R U . . .
H22B H 0.2784 0.5931 -0.1747 0.05 Uiso 1 1 calc R U . . .
H22C H 0.271 0.6502 -0.1229 0.05 Uiso 1 1 calc R U . . .
C23 C 0.1567(4) 0.4183(7) -0.1985(2) 0.0324(13) Uani 1 1 d . . . . .
H23A H 0.1271 0.3333 -0.1938 0.049 Uiso 1 1 calc R U . . .
H23B H 0.1943 0.3896 -0.2163 0.049 Uiso 1 1 calc R U . . .
H23C H 0.1237 0.4923 -0.2168 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0958(3) 1.0419(6) 0.06503(19) 0.0270(11) Uani 1 1 d . . . . .
H25 H 0.1312 1.1017 0.0858 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0475(3) 0.8745(6) 0.01221(18) 0.0210(10) Uani 1 1 d . . . . .
H26 H 0.0425 0.7971 -0.0103 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0183(3) 1.0477(6) 0.0598(2) 0.0251(11) Uani 1 1 d . . . . .
H27 H -0.0086 1.1115 0.0759 0.03 Uiso 1 1 calc R U . . .
C28 C -0.0921(3) 0.9086(6) 0.0057(2) 0.0217(10) Uani 1 1 d . . . . .
H28A H -0.1176 0.8926 0.0324 0.026 Uiso 1 1 calc R U . . .
H28B H -0.0965 0.8183 -0.0136 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2095(3) 0.9917(6) -0.05627(18) 0.0220(10) Uani 1 1 d . . . . .
H30A H -0.2314 1.0747 -0.0768 0.026 Uiso 1 1 calc R U . . .
H30B H -0.2046 0.9095 -0.0777 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5133(3) 1.5290(6) -0.0620(2) 0.0267(11) Uani 1 1 d . . . . .
C32 C 0.4557(4) 1.5016(7) -0.0309(3) 0.0387(15) Uani 1 1 d . . . . .
H32A H 0.4201 1.4267 -0.0461 0.058 Uiso 1 1 calc R U . . .
H32B H 0.4286 1.5916 -0.0281 0.058 Uiso 1 1 calc R U . . .
H32C H 0.4818 1.469 0.0013 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5721(4) 1.6426(6) -0.0377(2) 0.0329(13) Uani 1 1 d . . . . .
H33A H 0.5992 1.606 -0.0063 0.049 Uiso 1 1 calc R U . . .
H33B H 0.5468 1.7336 -0.0332 0.049 Uiso 1 1 calc R U . . .
H33C H 0.6075 1.6602 -0.0582 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4739(4) 1.5791(7) -0.1134(2) 0.0372(14) Uani 1 1 d . . . . .
H34A H 0.5116 1.5996 -0.132 0.056 Uiso 1 1 calc R U . . .
H34B H 0.4449 1.6672 -0.1113 0.056 Uiso 1 1 calc R U . . .
H34C H 0.4403 1.5024 -0.1294 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7079(3) 1.4937(6) -0.14034(19) 0.0240(11) Uani 1 1 d . . . . .
C36 C 0.6717(4) 1.5559(7) -0.1908(2) 0.0379(14) Uani 1 1 d . . . . .
H36A H 0.6418 1.4803 -0.2105 0.057 Uiso 1 1 calc R U . . .
H36B H 0.711 1.5889 -0.2065 0.057 Uiso 1 1 calc R U . . .
H36C H 0.6393 1.6379 -0.1873 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7551(4) 1.3549(7) -0.1445(2) 0.0332(14) Uani 1 1 d . . . . .
H37A H 0.7753 1.3152 -0.1123 0.05 Uiso 1 1 calc R U . . .
H37B H 0.7963 1.3804 -0.1596 0.05 Uiso 1 1 calc R U . . .
H37C H 0.7231 1.2823 -0.1643 0.05 Uiso 1 1 calc R U . . .
C38 C 0.7563(4) 1.6101(6) -0.1088(2) 0.0320(13) Uani 1 1 d . . . . .
H38A H 0.725 1.6938 -0.1054 0.048 Uiso 1 1 calc R U . . .
H38B H 0.7964 1.641 -0.1242 0.048 Uiso 1 1 calc R U . . .
H38C H 0.7782 1.5695 -0.0769 0.048 Uiso 1 1 calc R U . . .
C39 C 0.5644(3) 1.1053(6) -0.13754(18) 0.0238(11) Uani 1 1 d . . . . .
C40 C 0.4946(4) 1.0631(8) -0.1184(2) 0.0362(14) Uani 1 1 d . . . . .
H40A H 0.5097 0.9991 -0.0904 0.054 Uiso 1 1 calc R U . . .
H40B H 0.4585 1.0126 -0.1438 0.054 Uiso 1 1 calc R U . . .
H40C H 0.4715 1.151 -0.109 0.054 Uiso 1 1 calc R U . . .
C41 C 0.5427(4) 1.2108(7) -0.1815(2) 0.0349(14) Uani 1 1 d . . . . .
H41A H 0.5194 1.2981 -0.1718 0.052 Uiso 1 1 calc R U . . .
H41B H 0.5074 1.1624 -0.2078 0.052 Uiso 1 1 calc R U . . .
H41C H 0.5878 1.238 -0.1924 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6014(4) 0.9655(7) -0.1521(2) 0.0381(14) Uani 1 1 d . . . . .
H42A H 0.6482 0.991 -0.1612 0.057 Uiso 1 1 calc R U . . .
H42B H 0.5673 0.9193 -0.1795 0.057 Uiso 1 1 calc R U . . .
H42C H 0.6121 0.898 -0.1248 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7671(4) 0.9767(7) 0.2239(2) 0.0347(14) Uani 1 1 d . . . . .
C44 C 0.8386(6) 0.8853(10) 0.2328(3) 0.071(3) Uani 1 1 d . . . . .
H44A H 0.8497 0.8591 0.2018 0.107 Uiso 1 1 calc R U . . .
H44B H 0.8315 0.7968 0.2503 0.107 Uiso 1 1 calc R U . . .
H44C H 0.8803 0.9413 0.2519 0.107 Uiso 1 1 calc R U . . .
C45 C 0.7427(6) 1.0035(9) 0.2714(3) 0.064(3) Uani 1 1 d . . . . .
H45A H 0.7837 1.0496 0.2947 0.096 Uiso 1 1 calc R U . . .
H45B H 0.73 0.9108 0.2843 0.096 Uiso 1 1 calc R U . . .
H45C H 0.6988 1.0673 0.2653 0.096 Uiso 1 1 calc R U . . .
C46 C 0.7056(6) 0.9021(9) 0.1867(3) 0.065(2) Uani 1 1 d . . . . .
H46A H 0.6633 0.9687 0.1766 0.097 Uiso 1 1 calc R U . . .
H46B H 0.6889 0.8149 0.2009 0.097 Uiso 1 1 calc R U . . .
H46C H 0.7251 0.8749 0.1586 0.097 Uiso 1 1 calc R U . . .
C47 C 0.6521(4) 1.3612(6) 0.1378(2) 0.0309(13) Uani 1 1 d . . . . .
C51 C 0.9175(4) 1.3663(8) 0.2027(3) 0.0461(17) Uani 1 1 d . . . . .
C55 C 0.5457(3) 1.0938(6) 0.01066(19) 0.0221(10) Uani 1 1 d . . . . .
H55 H 0.5439 1.1739 -0.0105 0.027 Uiso 1 1 calc R U . . .
C56 C 0.5866(3) 0.9184(6) 0.0616(2) 0.0274(12) Uani 1 1 d . . . . .
H56 H 0.6195 0.8542 0.0824 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5089(3) 0.9137(6) 0.0524(2) 0.0273(11) Uani 1 1 d . . . . .
H57 H 0.479 0.8479 0.0655 0.033 Uiso 1 1 calc R U . . .
C58 C 0.4045(3) 1.0633(6) -0.00353(19) 0.0216(11) Uani 1 1 d . . . . .
H58A H 0.4033 1.1532 -0.0227 0.026 Uiso 1 1 calc R U . . .
H58B H 0.3766 1.0818 0.0218 0.026 Uiso 1 1 calc R U . . .
C59 C 0.3655(3) 0.9392(5) -0.03682(19) 0.0219(10) Uani 1 1 d . . . . .
H59A H 0.397 0.912 -0.0594 0.026 Uiso 1 1 calc R U . . .
H59B H 0.361 0.853 -0.0169 0.026 Uiso 1 1 calc R U . . .
C60 C 0.2870(3) 0.9830(6) -0.06594(18) 0.0219(10) Uani 1 1 d . . . . .
H60A H 0.2917 1.0661 -0.0871 0.026 Uiso 1 1 calc R U . . .
H60B H 0.2647 0.9009 -0.0868 0.026 Uiso 1 1 calc R U . . .
C48A C 0.6857(9) 1.4546(19) 0.1825(5) 0.060(5) Uani 0.590(19) 1 d . . P A 1
C49A C 0.6186(8) 1.4533(15) 0.0928(5) 0.052(5) Uani 0.590(19) 1 d . . P A 1
C50A C 0.5885(8) 1.2534(15) 0.1471(7) 0.062(5) Uani 0.590(19) 1 d . . P A 1
C48B C 0.6545(14) 1.359(3) 0.1938(7) 0.065(8) Uani 0.410(19) 1 d . . P A 2
C49B C 0.6780(14) 1.518(2) 0.1232(10) 0.070(8) Uani 0.410(19) 1 d . . P A 2
C50B C 0.5754(11) 1.323(3) 0.1071(8) 0.066(9) Uani 0.410(19) 1 d . . P A 2
C52A C 0.9474(13) 1.251(3) 0.2402(10) 0.070(9) Uani 0.427(19) 1 d . . P B 3
C53A C 0.9737(10) 1.343(2) 0.1618(7) 0.056(6) Uani 0.427(19) 1 d . . P B 3
C54A C 0.9312(13) 1.518(2) 0.2169(11) 0.064(8) Uani 0.427(19) 1 d . . P B 3
C52B C 0.9669(9) 1.238(2) 0.2059(8) 0.081(7) Uani 0.573(19) 1 d . . P B 4
C53B C 0.8973(9) 1.396(2) 0.2566(4) 0.064(5) Uani 0.573(19) 1 d . . P B 4
C54B C 0.9428(12) 1.516(3) 0.1880(7) 0.086(8) Uani 0.573(19) 1 d . . P B 4
O13 O 0.2803(3) 0.3093(5) 0.01696(19) 0.0480(13) Uani 1 1 d . . . . .
H13 H 0.262(5) 0.386(10) -0.001(3) 0.072 Uiso 1 1 d . U . . .
C61 C 0.3319(4) 0.3515(7) 0.0606(2) 0.0397(15) Uani 1 1 d . . . . .
H61A H 0.3805 0.3741 0.0536 0.06 Uiso 1 1 calc R U . . .
H61B H 0.3377 0.2717 0.0839 0.06 Uiso 1 1 calc R U . . .
H61C H 0.3127 0.4374 0.0741 0.06 Uiso 1 1 calc R U . . .
O14 O 0.7747(4) 0.6655(5) 0.02851(19) 0.0593(16) Uani 1 1 d . . . . .
H14 H 0.750(6) 0.568(11) 0.015(4) 0.089 Uiso 1 1 d . U . . .
C62 C 0.8309(5) 0.6228(8) 0.0714(3) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.8764 0.5907 0.0619 0.086 Uiso 1 1 calc R U . . .
H62B H 0.8113 0.5433 0.0878 0.086 Uiso 1 1 calc R U . . .
H62C H 0.8427 0.7059 0.0933 0.086 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cd1 N1 2.238(4) . ?
Cd1 N6 2.340(4) . ?
Cd1 S1 2.4560(14) . ?
Cd1 S2 2.4828(13) . ?
Cd2 N4 2.247(4) . ?
Cd2 N3 2.342(4) 1_655 ?
Cd2 S4 2.4647(14) . ?
Cd2 S3 2.4906(13) . ?
S1 Si1 2.0779(18) . ?
S2 Si2 2.0824(19) . ?
S3 Si3 2.0795(19) . ?
S4 Si4 2.0826(18) . ?
Si1 O3 1.607(4) . ?
Si1 O1 1.627(4) . ?
Si1 O2 1.639(4) . ?
Si2 O6 1.629(3) . ?
Si2 O5 1.631(4) . ?
Si2 O4 1.636(3) . ?
Si3 O8 1.621(4) . ?
Si3 O9 1.632(3) . ?
Si3 O7 1.638(4) . ?
Si4 O10 1.623(4) . ?
Si4 O11 1.635(4) . ?
Si4 O12 1.638(4) . ?
O1 C1 1.455(6) . ?
O2 C5 1.437(7) . ?
O3 C9 1.444(7) . ?
O4 C13 1.450(6) . ?
O5 C17 1.446(6) . ?
O6 C21 1.442(6) . ?
O7 C31 1.456(6) . ?
O8 C35 1.454(6) . ?
O9 C39 1.456(6) . ?
O10 C43 1.438(7) . ?
O11 C47 1.451(6) . ?
O12 C51 1.441(8) . ?
N1 C26 1.317(7) . ?
N1 C25 1.372(7) . ?
N2 C26 1.352(6) . ?
N2 C27 1.370(7) . ?
N2 C28 1.456(7) . ?
N3 C30 1.471(6) . ?
N3 Cd2 2.342(4) 1_455 ?
N3 H3A 0.81(7) . ?
N3 H3B 0.87(7) . ?
N4 C55 1.312(7) . ?
N4 C56 1.378(7) . ?
N5 C55 1.338(6) . ?
N5 C57 1.373(7) . ?
N5 C58 1.466(7) . ?
N6 C60 1.480(6) . ?
N6 H6A 0.81(7) . ?
N6 H6B 0.95(6) . ?
C24 C21 1.518(7) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C15 C13 1.513(8) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C13 1.521(7) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C2 C1 1.500(9) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 C1 1.512(9) . ?
C3 H3C 0.96 . ?
C3 H3D 0.96 . ?
C3 H3E 0.96 . ?
C1 C4 1.515(8) . ?
C5 C7 1.500(9) . ?
C5 C6 1.501(10) . ?
C5 C8 1.534(10) . ?
C6 H6C 0.96 . ?
C6 H6D 0.96 . ?
C6 H6E 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C12 1.501(10) . ?
C9 C11 1.508(10) . ?
C9 C10 1.536(11) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.531(7) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C29 C30 1.515(7) . ?
C29 C28 1.518(7) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C17 C18 1.520(8) . ?
C17 C19 1.526(7) . ?
C17 C20 1.530(7) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.519(7) . ?
C21 C23 1.520(8) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C25 C27 1.370(8) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 H27 0.93 . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C34 1.516(8) . ?
C31 C32 1.516(8) . ?
C31 C33 1.518(8) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 C38 1.511(7) . ?
C35 C36 1.518(8) . ?
C35 C37 1.531(8) . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C40 1.521(8) . ?
C39 C42 1.524(8) . ?
C39 C41 1.531(8) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 C46 1.494(10) . ?
C43 C44 1.500(10) . ?
C43 C45 1.506(9) . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 C50B 1.49(2) . ?
C47 C49A 1.511(13) . ?
C47 C48A 1.514(13) . ?
C47 C48B 1.553(18) . ?
C47 C50A 1.567(14) . ?
C47 C49B 1.57(2) . ?
C51 C54A 1.427(19) . ?
C51 C52B 1.453(19) . ?
C51 C52A 1.489(19) . ?
C51 C54B 1.51(2) . ?
C51 C53B 1.648(15) . ?
C51 C53A 1.700(17) . ?
C55 H55 0.93 . ?
C56 C57 1.362(8) . ?
C56 H56 0.93 . ?
C57 H57 0.93 . ?
C58 C59 1.521(7) . ?
C58 H58A 0.97 . ?
C58 H58B 0.97 . ?
C59 C60 1.512(7) . ?
C59 H59A 0.97 . ?
C59 H59B 0.97 . ?
C60 H60A 0.97 . ?
C60 H60B 0.97 . ?
O13 C61 1.404(8) . ?
O13 H13 0.87(9) . ?
C61 H61A 0.96 . ?
C61 H61B 0.96 . ?
C61 H61C 0.96 . ?
O14 C62 1.433(9) . ?
O14 H14 1.02(10) . ?
C62 H62A 0.96 . ?
C62 H62B 0.96 . ?
C62 H62C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N6 93.17(15) . . ?
N1 Cd1 S1 113.18(12) . . ?
N6 Cd1 S1 104.92(12) . . ?
N1 Cd1 S2 114.23(12) . . ?
N6 Cd1 S2 96.08(12) . . ?
S1 Cd1 S2 126.37(5) . . ?
N4 Cd2 N3 90.32(16) . 1_655 ?
N4 Cd2 S4 117.40(12) . . ?
N3 Cd2 S4 104.93(13) 1_655 . ?
N4 Cd2 S3 112.32(12) . . ?
N3 Cd2 S3 96.77(12) 1_655 . ?
S4 Cd2 S3 124.93(5) . . ?
Si1 S1 Cd1 95.71(6) . . ?
Si2 S2 Cd1 110.02(6) . . ?
Si3 S3 Cd2 111.70(7) . . ?
Si4 S4 Cd2 94.63(6) . . ?
O3 Si1 O1 114.6(2) . . ?
O3 Si1 O2 104.3(2) . . ?
O1 Si1 O2 104.1(2) . . ?
O3 Si1 S1 113.31(18) . . ?
O1 Si1 S1 106.05(14) . . ?
O2 Si1 S1 114.28(17) . . ?
O6 Si2 O5 105.36(18) . . ?
O6 Si2 O4 112.55(18) . . ?
O5 Si2 O4 104.99(18) . . ?
O6 Si2 S2 110.89(15) . . ?
O5 Si2 S2 114.47(15) . . ?
O4 Si2 S2 108.52(14) . . ?
O8 Si3 O9 112.88(18) . . ?
O8 Si3 O7 104.81(19) . . ?
O9 Si3 O7 104.94(19) . . ?
O8 Si3 S3 110.92(15) . . ?
O9 Si3 S3 108.43(14) . . ?
O7 Si3 S3 114.80(15) . . ?
O10 Si4 O11 112.3(2) . . ?
O10 Si4 O12 104.5(2) . . ?
O11 Si4 O12 104.7(2) . . ?
O10 Si4 S4 115.00(16) . . ?
O11 Si4 S4 105.80(14) . . ?
O12 Si4 S4 114.21(17) . . ?
C1 O1 Si1 131.7(3) . . ?
C5 O2 Si1 133.0(4) . . ?
C9 O3 Si1 135.8(4) . . ?
C13 O4 Si2 131.0(3) . . ?
C17 O5 Si2 131.9(3) . . ?
C21 O6 Si2 134.7(3) . . ?
C31 O7 Si3 131.5(3) . . ?
C35 O8 Si3 134.5(3) . . ?
C39 O9 Si3 130.9(3) . . ?
C43 O10 Si4 136.6(4) . . ?
C47 O11 Si4 132.7(3) . . ?
C51 O12 Si4 132.0(4) . . ?
C26 N1 C25 106.3(4) . . ?
C26 N1 Cd1 125.0(3) . . ?
C25 N1 Cd1 128.5(4) . . ?
C26 N2 C27 107.2(4) . . ?
C26 N2 C28 125.2(4) . . ?
C27 N2 C28 127.5(4) . . ?
C30 N3 Cd2 116.1(3) . 1_455 ?
C30 N3 H3A 113(4) . . ?
Cd2 N3 H3A 110(4) 1_455 . ?
C30 N3 H3B 114(4) . . ?
Cd2 N3 H3B 108(4) 1_455 . ?
H3A N3 H3B 94(6) . . ?
C55 N4 C56 105.6(4) . . ?
C55 N4 Cd2 123.9(3) . . ?
C56 N4 Cd2 130.4(4) . . ?
C55 N5 C57 107.6(5) . . ?
C55 N5 C58 125.5(4) . . ?
C57 N5 C58 126.8(4) . . ?
C60 N6 Cd1 115.6(3) . . ?
C60 N6 H6A 111(4) . . ?
Cd1 N6 H6A 102(4) . . ?
C60 N6 H6B 106(4) . . ?
Cd1 N6 H6B 112(3) . . ?
H6A N6 H6B 111(6) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C1 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
O1 C1 C2 109.3(5) . . ?
O1 C1 C3 104.9(4) . . ?
C2 C1 C3 111.0(6) . . ?
O1 C1 C4 110.3(5) . . ?
C2 C1 C4 110.6(6) . . ?
C3 C1 C4 110.5(5) . . ?
O2 C5 C7 110.6(5) . . ?
O2 C5 C6 111.0(5) . . ?
C7 C5 C6 112.0(7) . . ?
O2 C5 C8 103.3(6) . . ?
C7 C5 C8 109.4(6) . . ?
C6 C5 C8 110.1(6) . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C12 110.4(6) . . ?
O3 C9 C11 104.4(6) . . ?
C12 C9 C11 112.3(7) . . ?
O3 C9 C10 107.5(6) . . ?
C12 C9 C10 110.3(7) . . ?
C11 C9 C10 111.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C15 109.1(4) . . ?
O4 C13 C16 111.9(4) . . ?
C15 C13 C16 110.9(5) . . ?
O4 C13 C14 105.3(4) . . ?
C15 C13 C14 109.5(5) . . ?
C16 C13 C14 109.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C29 C28 112.3(4) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C17 C18 111.8(4) . . ?
O5 C17 C19 107.7(4) . . ?
C18 C17 C19 110.4(4) . . ?
O5 C17 C20 105.6(4) . . ?
C18 C17 C20 110.4(5) . . ?
C19 C17 C20 110.8(5) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C24 108.9(4) . . ?
O6 C21 C22 111.2(4) . . ?
C24 C21 C22 111.1(5) . . ?
O6 C21 C23 105.4(4) . . ?
C24 C21 C23 109.1(4) . . ?
C22 C21 C23 111.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C25 N1 109.2(5) . . ?
C27 C25 H25 125.4 . . ?
N1 C25 H25 125.4 . . ?
N1 C26 N2 111.2(4) . . ?
N1 C26 H26 124.4 . . ?
N2 C26 H26 124.4 . . ?
C25 C27 N2 106.1(4) . . ?
C25 C27 H27 126.9 . . ?
N2 C27 H27 126.9 . . ?
N2 C28 C29 111.3(4) . . ?
N2 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N2 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
N3 C30 C29 111.9(4) . . ?
N3 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N3 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
O7 C31 C34 108.0(4) . . ?
O7 C31 C32 105.3(4) . . ?
C34 C31 C32 111.0(5) . . ?
O7 C31 C33 111.4(4) . . ?
C34 C31 C33 110.4(5) . . ?
C32 C31 C33 110.6(5) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 C38 108.4(4) . . ?
O8 C35 C36 105.1(5) . . ?
C38 C35 C36 110.5(5) . . ?
O8 C35 C37 110.6(4) . . ?
C38 C35 C37 111.0(5) . . ?
C36 C35 C37 111.1(5) . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C39 C40 108.3(4) . . ?
O9 C39 C42 105.9(4) . . ?
C40 C39 C42 109.4(5) . . ?
O9 C39 C41 111.9(4) . . ?
C40 C39 C41 110.9(5) . . ?
C42 C39 C41 110.4(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C46 111.4(5) . . ?
O10 C43 C44 108.6(6) . . ?
C46 C43 C44 109.7(7) . . ?
O10 C43 C45 104.8(5) . . ?
C46 C43 C45 111.5(7) . . ?
C44 C43 C45 110.7(6) . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 C50B 108.1(8) . . ?
O11 C47 C49A 108.0(6) . . ?
O11 C47 C48A 112.6(7) . . ?
C49A C47 C48A 112.8(10) . . ?
O11 C47 C48B 111.9(9) . . ?
C50B C47 C48B 112.6(14) . . ?
O11 C47 C50A 102.6(6) . . ?
C49A C47 C50A 108.1(10) . . ?
C48A C47 C50A 112.2(11) . . ?
O11 C47 C49B 104.0(9) . . ?
C50B C47 C49B 110.6(15) . . ?
C48B C47 C49B 109.4(16) . . ?
C54A C51 O12 111.4(10) . . ?
O12 C51 C52B 114.6(8) . . ?
C54A C51 C52A 117.5(17) . . ?
O12 C51 C52A 117.9(9) . . ?
O12 C51 C54B 104.7(9) . . ?
C52B C51 C54B 120.9(15) . . ?
O12 C51 C53B 100.7(7) . . ?
C52B C51 C53B 109.5(13) . . ?
C54B C51 C53B 104.0(11) . . ?
C54A C51 C53A 102.4(15) . . ?
O12 C51 C53A 102.3(8) . . ?
C52A C51 C53A 102.0(16) . . ?
N4 C55 N5 111.7(5) . . ?
N4 C55 H55 124.2 . . ?
N5 C55 H55 124.2 . . ?
C57 C56 N4 109.6(5) . . ?
C57 C56 H56 125.2 . . ?
N4 C56 H56 125.2 . . ?
C56 C57 N5 105.5(5) . . ?
C56 C57 H57 127.2 . . ?
N5 C57 H57 127.2 . . ?
N5 C58 C59 111.8(4) . . ?
N5 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
N5 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 112.3(4) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
N6 C60 C59 112.0(4) . . ?
N6 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
N6 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C61 O13 H13 112(6) . . ?
O13 C61 H61A 109.5 . . ?
O13 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O13 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 O14 H14 104(6) . . ?
O14 C62 H62A 109.5 . . ?
O14 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O14 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Si1 O1 C1 65.4(5) . . . . ?
O2 Si1 O1 C1 -48.0(5) . . . . ?
S1 Si1 O1 C1 -168.9(4) . . . . ?
O3 Si1 O2 C5 42.9(5) . . . . ?
O1 Si1 O2 C5 163.4(5) . . . . ?
S1 Si1 O2 C5 -81.4(5) . . . . ?
O1 Si1 O3 C9 79.3(6) . . . . ?
O2 Si1 O3 C9 -167.5(6) . . . . ?
S1 Si1 O3 C9 -42.6(7) . . . . ?
O6 Si2 O4 C13 59.6(4) . . . . ?
O5 Si2 O4 C13 -54.4(4) . . . . ?
S2 Si2 O4 C13 -177.3(4) . . . . ?
O6 Si2 O5 C17 40.9(5) . . . . ?
O4 Si2 O5 C17 159.9(4) . . . . ?
S2 Si2 O5 C17 -81.2(4) . . . . ?
O5 Si2 O6 C21 -167.6(4) . . . . ?
O4 Si2 O6 C21 78.5(5) . . . . ?
S2 Si2 O6 C21 -43.2(5) . . . . ?
O8 Si3 O7 C31 -39.6(5) . . . . ?
O9 Si3 O7 C31 -158.8(4) . . . . ?
S3 Si3 O7 C31 82.3(4) . . . . ?
O9 Si3 O8 C35 -75.3(5) . . . . ?
O7 Si3 O8 C35 171.1(4) . . . . ?
S3 Si3 O8 C35 46.7(5) . . . . ?
O8 Si3 O9 C39 -59.3(4) . . . . ?
O7 Si3 O9 C39 54.2(4) . . . . ?
S3 Si3 O9 C39 177.3(4) . . . . ?
O11 Si4 O10 C43 87.9(6) . . . . ?
O12 Si4 O10 C43 -159.2(6) . . . . ?
S4 Si4 O10 C43 -33.2(6) . . . . ?
O10 Si4 O11 C47 54.3(6) . . . . ?
O12 Si4 O11 C47 -58.5(5) . . . . ?
S4 Si4 O11 C47 -179.5(5) . . . . ?
O10 Si4 O12 C51 56.7(6) . . . . ?
O11 Si4 O12 C51 174.9(5) . . . . ?
S4 Si4 O12 C51 -69.8(6) . . . . ?
Si1 O1 C1 C2 79.9(6) . . . . ?
Si1 O1 C1 C3 -160.9(5) . . . . ?
Si1 O1 C1 C4 -41.9(7) . . . . ?
Si1 O2 C5 C7 -76.6(7) . . . . ?
Si1 O2 C5 C6 48.5(8) . . . . ?
Si1 O2 C5 C8 166.5(5) . . . . ?
Si1 O3 C9 C12 -37.0(10) . . . . ?
Si1 O3 C9 C11 -157.9(6) . . . . ?
Si1 O3 C9 C10 83.4(7) . . . . ?
Si2 O4 C13 C15 83.0(5) . . . . ?
Si2 O4 C13 C16 -40.1(6) . . . . ?
Si2 O4 C13 C14 -159.4(4) . . . . ?
Si2 O5 C17 C18 36.4(6) . . . . ?
Si2 O5 C17 C19 -85.1(5) . . . . ?
Si2 O5 C17 C20 156.5(4) . . . . ?
Si2 O6 C21 C24 87.1(5) . . . . ?
Si2 O6 C21 C22 -35.6(7) . . . . ?
Si2 O6 C21 C23 -155.9(4) . . . . ?
C26 N1 C25 C27 -0.8(6) . . . . ?
Cd1 N1 C25 C27 -175.4(4) . . . . ?
C25 N1 C26 N2 0.8(6) . . . . ?
Cd1 N1 C26 N2 175.7(3) . . . . ?
C27 N2 C26 N1 -0.6(6) . . . . ?
C28 N2 C26 N1 175.7(4) . . . . ?
N1 C25 C27 N2 0.4(6) . . . . ?
C26 N2 C27 C25 0.1(6) . . . . ?
C28 N2 C27 C25 -176.1(5) . . . . ?
C26 N2 C28 C29 -108.3(5) . . . . ?
C27 N2 C28 C29 67.3(6) . . . . ?
C30 C29 C28 N2 168.3(4) . . . . ?
Cd2 N3 C30 C29 53.4(5) 1_455 . . . ?
C28 C29 C30 N3 60.3(5) . . . . ?
Si3 O7 C31 C34 85.4(6) . . . . ?
Si3 O7 C31 C32 -156.0(4) . . . . ?
Si3 O7 C31 C33 -36.1(6) . . . . ?
Si3 O8 C35 C38 -87.7(5) . . . . ?
Si3 O8 C35 C36 154.1(4) . . . . ?
Si3 O8 C35 C37 34.1(7) . . . . ?
Si3 O9 C39 C40 -85.8(5) . . . . ?
Si3 O9 C39 C42 156.9(4) . . . . ?
Si3 O9 C39 C41 36.7(6) . . . . ?
Si4 O10 C43 C46 -38.0(9) . . . . ?
Si4 O10 C43 C44 82.9(8) . . . . ?
Si4 O10 C43 C45 -158.7(6) . . . . ?
Si4 O11 C47 C50B -152.6(13) . . . . ?
Si4 O11 C47 C49A 143.3(8) . . . . ?
Si4 O11 C47 C48A 18.2(12) . . . . ?
Si4 O11 C47 C48B -28.1(15) . . . . ?
Si4 O11 C47 C50A -102.6(9) . . . . ?
Si4 O11 C47 C49B 89.9(12) . . . . ?
Si4 O12 C51 C54A -164.4(15) . . . . ?
Si4 O12 C51 C52B 25.0(15) . . . . ?
Si4 O12 C51 C52A -24.0(18) . . . . ?
Si4 O12 C51 C54B 159.8(10) . . . . ?
Si4 O12 C51 C53B -92.4(8) . . . . ?
Si4 O12 C51 C53A 86.8(9) . . . . ?
C56 N4 C55 N5 0.6(6) . . . . ?
Cd2 N4 C55 N5 -175.0(3) . . . . ?
C57 N5 C55 N4 -0.3(6) . . . . ?
C58 N5 C55 N4 -177.2(5) . . . . ?
C55 N4 C56 C57 -0.7(6) . . . . ?
Cd2 N4 C56 C57 174.6(4) . . . . ?
N4 C56 C57 N5 0.5(6) . . . . ?
C55 N5 C57 C56 -0.1(6) . . . . ?
C58 N5 C57 C56 176.7(5) . . . . ?
C55 N5 C58 C59 112.5(5) . . . . ?
C57 N5 C58 C59 -63.8(7) . . . . ?
N5 C58 C59 C60 -172.7(4) . . . . ?
Cd1 N6 C60 C59 -51.0(5) . . . . ?
C58 C59 C60 N6 -59.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 S2 0.87(9) 2.34(9) 3.179(5) 160(8) .
N6 H6B O13 0.95(6) 2.01(6) 2.955(6) 170(5) 1_565
N3 H3A O14 0.81(7) 2.15(7) 2.954(7) 173(6) 1_455
O14 H14 S3 1.02(10) 2.19(10) 3.188(5) 167(8) 1_545



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_ap2_14a
_database_code_depnum_ccdc_archive 'CCDC 1538070'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_date             2017-02-22T08:21:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H56 N8 Ni2 O8, 9(C H Cl3)'
_chemical_formula_sum            'C49 H65 Cl27 N8 Ni2 O8'
_chemical_formula_weight         1968.66
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0403(7)
_cell_length_b                   16.2198(8)
_cell_length_c                   18.3694(9)
_cell_angle_alpha                87.591(4)
_cell_angle_beta                 78.654(4)
_cell_angle_gamma                88.153(4)
_cell_volume                     4096.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8577
_cell_measurement_theta_min      2.2586
_cell_measurement_theta_max      28.4678

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 23 0.1803
-15 -15 -3 0.1016
15 15 3 0.0963
15 -13 9 0.0548
-15 13 -9 0.0548
5 -1 26 0.1897
0 -4 -25 0.415

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.865
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.759

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      -0.0371133
_diffrn_orient_matrix_ub_12      0.0249413
_diffrn_orient_matrix_ub_13      -0.0115697
_diffrn_orient_matrix_ub_21      -0.030601
_diffrn_orient_matrix_ub_22      -0.0345429
_diffrn_orient_matrix_ub_23      0.0043842
_diffrn_orient_matrix_ub_31      -0.0185119
_diffrn_orient_matrix_ub_32      0.0100805
_diffrn_orient_matrix_ub_33      0.0374165
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1523
_diffrn_reflns_number            27311
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             17364
_reflns_number_gt                10551
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.1344P)²+5.9357P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17364
_refine_ls_number_parameters     850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.2788
_refine_ls_wR_factor_gt          0.2129
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.072
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.169

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ni1 Ni 1 0 1 0.0275(2) Uani 1 2 d S . P . .
Ni2 Ni 0.48818(5) 0.50544(5) 0.75943(4) 0.0308(2) Uani 1 1 d . . . . .
Ni3 Ni 0 1 0.5 0.0291(2) Uani 1 2 d S . P . .
Cl1 Cl 0.24911(14) 0.71252(15) 0.72421(12) 0.0682(6) Uani 1 1 d . . . . .
Cl2 Cl 0.44210(13) 0.77942(12) 0.67628(9) 0.0498(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3361(2) 0.80444(19) 0.82505(12) 0.1011(10) Uani 1 1 d . . . . .
Cl4 Cl 0.10556(13) 0.70416(12) 0.46634(10) 0.0524(4) Uani 1 1 d . . . . .
Cl5 Cl 0.08649(14) 0.75005(12) 0.61876(10) 0.0541(5) Uani 1 1 d . . . . .
Cl6 Cl -0.08277(13) 0.69763(13) 0.56568(11) 0.0589(5) Uani 1 1 d . . . . .
Cl7 Cl 0.2081(2) 0.37300(18) 0.5778(2) 0.1137(12) Uani 1 1 d . . . . .
Cl8 Cl 0.08113(18) 0.51615(16) 0.57950(14) 0.0837(8) Uani 1 1 d . . . . .
Cl9 Cl 0.0411(3) 0.39463(18) 0.69854(15) 0.1252(14) Uani 1 1 d . . . . .
Cl10 Cl 0.90913(19) 0.48096(15) 0.87620(13) 0.0775(7) Uani 1 1 d . . . . .
Cl11 Cl 0.80287(14) 0.63638(13) 0.88869(11) 0.0566(5) Uani 1 1 d . . . . .
Cl12 Cl 0.96135(17) 0.61174(14) 0.76393(12) 0.0727(6) Uani 1 1 d . . . . .
Cl13 Cl 0.31227(15) 0.22044(15) 0.43067(11) 0.0652(5) Uani 1 1 d . . . . .
Cl14 Cl 0.27429(18) 0.15771(14) 0.58381(11) 0.0707(6) Uani 1 1 d . . . . .
Cl15 Cl 0.39280(16) 0.06224(13) 0.46797(13) 0.0674(6) Uani 1 1 d . . . . .
Cl16 Cl 0.69124(16) 0.25378(13) 0.66810(9) 0.0640(6) Uani 1 1 d . . . . .
Cl17 Cl 0.74073(13) 0.31242(12) 0.80151(9) 0.0494(4) Uani 1 1 d . . . . .
Cl18 Cl 0.56420(12) 0.21834(11) 0.81026(9) 0.0457(4) Uani 1 1 d . . . . .
Cl19 Cl 0.85414(12) 0.27248(11) 0.97357(11) 0.0521(4) Uani 1 1 d . . . . .
Cl20 Cl 1.02465(14) 0.26858(12) 0.85490(9) 0.0526(4) Uani 1 1 d . . . . .
Cl21 Cl 1.02795(13) 0.35508(11) 0.98957(10) 0.0495(4) Uani 1 1 d . . . . .
Cl22 Cl 0.66368(15) 0.02440(14) 0.70033(11) 0.0663(5) Uani 1 1 d . . . . .
Cl23 Cl 0.53623(19) -0.03904(16) 0.82943(12) 0.0794(7) Uani 1 1 d . . . . .
Cl24 Cl 0.45591(17) 0.03567(18) 0.70571(15) 0.0845(7) Uani 1 1 d . . . . .
Cl25 Cl 0.25312(14) 0.24390(11) 0.95054(10) 0.0528(4) Uani 1 1 d . . . . .
Cl26 Cl 0.26659(14) 0.13018(13) 1.07538(9) 0.0552(5) Uani 1 1 d . . . . .
Cl27 Cl 0.35873(12) 0.08798(11) 0.92533(10) 0.0490(4) Uani 1 1 d . . . . .
O1 O 0.9916(3) -0.1041(3) 0.9427(2) 0.0330(9) Uani 1 1 d . . . . .
O2 O 1.0920(3) 0.0520(3) 0.9104(2) 0.0322(9) Uani 1 1 d . . . . .
O3 O 0.5380(3) 0.6199(3) 0.7759(2) 0.0334(9) Uani 1 1 d . . . . .
O4 O 0.6224(3) 0.4734(3) 0.6981(2) 0.0361(9) Uani 1 1 d . . . . .
O5 O 0.3573(3) 0.5412(3) 0.8203(2) 0.0362(9) Uani 1 1 d . . . . .
O6 O 0.4369(3) 0.3918(2) 0.7449(2) 0.0342(9) Uani 1 1 d . . . . .
O7 O -0.0811(3) 0.9293(3) 0.5827(2) 0.0342(9) Uani 1 1 d . . . . .
O8 O 0.0026(3) 0.9047(3) 0.4302(2) 0.0334(9) Uani 1 1 d . . . . .
N1 N 0.8786(3) 0.0513(3) 0.9619(3) 0.0314(10) Uani 1 1 d . . . . .
N2 N 0.7279(3) 0.0990(3) 0.9592(2) 0.0322(11) Uani 1 1 d . . . . .
N3 N 0.5271(4) 0.3936(3) 0.9673(3) 0.0344(11) Uani 1 1 d . . . . .
N4 N 0.5308(3) 0.4591(3) 0.8576(3) 0.0324(11) Uani 1 1 d . . . . .
N5 N 0.4440(3) 0.5466(3) 0.6594(3) 0.0336(11) Uani 1 1 d . . . . .
N6 N 0.4448(4) 0.5872(3) 0.5421(3) 0.0345(11) Uani 1 1 d . . . . .
N7 N 0.2737(3) 0.8895(3) 0.5240(3) 0.0340(11) Uani 1 1 d . . . . .
N8 N 0.1284(3) 0.9509(3) 0.5311(2) 0.0302(10) Uani 1 1 d . . . . .
C1 C 1.0171(5) -0.1978(4) 0.8457(4) 0.0488(17) Uani 1 1 d . . . . .
H1A H 0.976 -0.2304 0.8834 0.073 Uiso 1 1 calc R U . . .
H1B H 1.0785 -0.2262 0.8309 0.073 Uiso 1 1 calc R U . . .
H1C H 0.9867 -0.1892 0.8035 0.073 Uiso 1 1 calc R U . . .
C2 C 1.0331(4) -0.1158(4) 0.8761(3) 0.0331(13) Uani 1 1 d . . . . .
C3 C 1.0930(4) -0.0579(4) 0.8294(3) 0.0363(14) Uani 1 1 d . . . . .
H3A H 1.1177 -0.0739 0.7812 0.044 Uiso 1 1 calc R U . . .
C4 C 1.1191(4) 0.0198(4) 0.8474(3) 0.0314(12) Uani 1 1 d . . . . .
C5 C 1.1846(5) 0.0720(4) 0.7888(3) 0.0419(15) Uani 1 1 d . . . . .
H5A H 1.1962 0.1233 0.8095 0.063 Uiso 1 1 calc R U . . .
H5B H 1.1537 0.0828 0.7471 0.063 Uiso 1 1 calc R U . . .
H5C H 1.2453 0.043 0.7729 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7925(4) 0.0719(4) 1.0021(3) 0.0326(12) Uani 1 1 d . . . . .
H6A H 0.7778 0.0682 1.0537 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7782(4) 0.0939(4) 0.8858(3) 0.0355(13) Uani 1 1 d . . . . .
H7B H 0.7542 0.1078 0.8431 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8682(4) 0.0649(4) 0.8890(3) 0.0369(14) Uani 1 1 d . . . . .
H8A H 0.9169 0.0553 0.8477 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6277(4) 0.1265(4) 0.9839(3) 0.0358(13) Uani 1 1 d . . . . .
H9A H 0.6018 0.0995 1.0315 0.043 Uiso 1 1 calc R U . . .
H9B H 0.5895 0.11 0.9486 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6171(4) 0.2205(4) 0.9917(3) 0.0343(13) Uani 1 1 d . . . . .
H10A H 0.6432 0.2479 0.9443 0.041 Uiso 1 1 calc R U . . .
H10B H 0.6541 0.2373 1.0277 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5086(4) 0.2472(4) 1.0172(3) 0.0356(13) Uani 1 1 d . . . . .
H11A H 0.4734 0.2344 0.9789 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4813 0.215 1.0617 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4927(5) 0.3381(4) 1.0333(3) 0.0390(14) Uani 1 1 d . . . . .
H12A H 0.4239 0.3489 1.0512 0.047 Uiso 1 1 calc R U . . .
H12B H 0.5265 0.3509 1.0725 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4839(4) 0.4057(4) 0.9084(3) 0.0338(13) Uani 1 1 d . . . . .
H13A H 0.4275 0.3796 0.9035 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6077(5) 0.4410(4) 0.9547(3) 0.0408(14) Uani 1 1 d . . . . .
H14A H 0.6527 0.4447 0.9853 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6090(4) 0.4819(4) 0.8881(3) 0.0365(13) Uani 1 1 d . . . . .
H15A H 0.6554 0.5197 0.8661 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6418(5) 0.7327(4) 0.7722(4) 0.0455(16) Uani 1 1 d . . . . .
H16A H 0.5842 0.7555 0.8025 0.068 Uiso 1 1 calc R U . . .
H16B H 0.6605 0.7672 0.7283 0.068 Uiso 1 1 calc R U . . .
H16C H 0.6934 0.7299 0.7998 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6219(5) 0.6465(4) 0.7504(3) 0.0370(14) Uani 1 1 d . . . . .
C18 C 0.6989(5) 0.6020(4) 0.7050(3) 0.0376(14) Uani 1 1 d . . . . .
H18A H 0.757 0.6292 0.6891 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6952(5) 0.5205(4) 0.6819(3) 0.0380(14) Uani 1 1 d . . . . .
C20 C 0.7874(5) 0.4819(5) 0.6349(4) 0.0515(18) Uani 1 1 d . . . . .
H20A H 0.7743 0.4269 0.6228 0.077 Uiso 1 1 calc R U . . .
H20B H 0.8388 0.4799 0.6627 0.077 Uiso 1 1 calc R U . . .
H20C H 0.8068 0.5147 0.59 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1923(5) 0.5366(5) 0.8857(4) 0.0503(17) Uani 1 1 d . . . . .
H21A H 0.2068 0.5914 0.8974 0.075 Uiso 1 1 calc R U . . .
H21B H 0.1736 0.504 0.9307 0.075 Uiso 1 1 calc R U . . .
H21C H 0.1399 0.5393 0.8589 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2826(4) 0.4970(4) 0.8375(3) 0.0351(13) Uani 1 1 d . . . . .
C23 C 0.2755(4) 0.4148(4) 0.8146(3) 0.0361(13) Uani 1 1 d . . . . .
H23A H 0.2167 0.3888 0.8309 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3504(5) 0.3700(4) 0.7694(3) 0.0357(13) Uani 1 1 d . . . . .
C25 C 0.3265(5) 0.2845(4) 0.7461(4) 0.0457(16) Uani 1 1 d . . . . .
H25A H 0.3832 0.2604 0.7156 0.069 Uiso 1 1 calc R U . . .
H25B H 0.2751 0.2899 0.7185 0.069 Uiso 1 1 calc R U . . .
H25C H 0.3063 0.2496 0.7896 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4960(4) 0.5805(4) 0.5976(3) 0.0348(13) Uani 1 1 d . . . . .
H26A H 0.5596 0.5976 0.5931 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3544(5) 0.5572(5) 0.5706(4) 0.0477(16) Uani 1 1 d . . . . .
H27A H 0.3028 0.5541 0.546 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3556(5) 0.5327(4) 0.6424(3) 0.0428(15) Uani 1 1 d . . . . .
H28A H 0.3034 0.5097 0.6752 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4773(5) 0.6254(4) 0.4674(3) 0.0417(15) Uani 1 1 d . . . . .
H29A H 0.4376 0.6061 0.4343 0.05 Uiso 1 1 calc R U . . .
H29B H 0.544 0.6081 0.4484 0.05 Uiso 1 1 calc R U . . .
C30 C 0.4708(4) 0.7195(4) 0.4676(3) 0.0404(15) Uani 1 1 d . . . . .
H30A H 0.4895 0.741 0.4168 0.048 Uiso 1 1 calc R U . . .
H30B H 0.5171 0.7388 0.4954 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3691(4) 0.7553(4) 0.5011(3) 0.0347(13) Uani 1 1 d . . . . .
H31A H 0.3209 0.7325 0.4768 0.042 Uiso 1 1 calc R U . . .
H31B H 0.3527 0.74 0.5536 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3678(4) 0.8485(4) 0.4909(4) 0.0404(14) Uani 1 1 d . . . . .
H32A H 0.4187 0.8701 0.513 0.048 Uiso 1 1 calc R U . . .
H32B H 0.3828 0.8628 0.4382 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2003(4) 0.9113(4) 0.4878(3) 0.0329(13) Uani 1 1 d . . . . .
H33A H 0.2007 0.8997 0.4386 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2464(5) 0.9158(4) 0.5948(3) 0.0391(14) Uani 1 1 d . . . . .
H34A H 0.2816 0.9091 0.6326 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1574(5) 0.9539(4) 0.5993(3) 0.0383(14) Uani 1 1 d . . . . .
H35A H 0.1216 0.9782 0.6414 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1488(6) 1.1206(5) 0.2958(4) 0.0536(18) Uani 1 1 d . . . . .
H36A H 0.1562 1.1683 0.3231 0.08 Uiso 1 1 calc R U . . .
H36B H 0.1078 1.1345 0.2608 0.08 Uiso 1 1 calc R U . . .
H36C H 0.2114 1.1019 0.2697 0.08 Uiso 1 1 calc R U . . .
C37 C 0.1025(4) 1.0518(4) 0.3497(3) 0.0365(14) Uani 1 1 d . . . . .
C38 C 0.0859(5) 0.9758(4) 0.3206(3) 0.0397(15) Uani 1 1 d . . . . .
H38A H 0.1088 0.9696 0.27 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0248(5) 0.8327(4) 0.3190(4) 0.0474(17) Uani 1 1 d . . . . .
H39A H -0.0085 0.7916 0.353 0.071 Uiso 1 1 calc R U . . .
H39B H 0.0872 0.811 0.2956 0.071 Uiso 1 1 calc R U . . .
H39C H -0.0128 0.8473 0.2818 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0379(4) 0.9084(4) 0.3609(3) 0.0380(14) Uani 1 1 d . . . . .
C41 C 0.3583(5) 0.7333(4) 0.7525(3) 0.0447(16) Uani 1 1 d . . . . .
H41A H 0.3869 0.6819 0.7698 0.054 Uiso 1 1 calc R U . . .
C42 C 0.0262(5) 0.7504(5) 0.5422(4) 0.0460(16) Uani 1 1 d . . . . .
H42A H 0.0119 0.8077 0.5279 0.055 Uiso 1 1 calc R U . . .
C43 C 0.0895(7) 0.4122(6) 0.6030(5) 0.073(2) Uani 1 1 d . . . . .
H43A H 0.0491 0.383 0.5751 0.088 Uiso 1 1 calc R U . . .
C44 C 0.8677(5) 0.5628(5) 0.8264(4) 0.0496(17) Uani 1 1 d . . . . .
H44A H 0.8225 0.5414 0.7979 0.06 Uiso 1 1 calc R U . . .
C45 C 0.2910(6) 0.1328(5) 0.4898(4) 0.0538(18) Uani 1 1 d . . . . .
H45A H 0.2326 0.1062 0.4815 0.065 Uiso 1 1 calc R U . . .
C46 C 0.6442(5) 0.2906(4) 0.7572(3) 0.0411(15) Uani 1 1 d . . . . .
H46A H 0.6073 0.342 0.7515 0.049 Uiso 1 1 calc R U . . .
C47 C 0.9831(5) 0.2697(4) 0.9528(3) 0.0397(14) Uani 1 1 d . . . . .
H47A H 1.0065 0.2192 0.9754 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5532(5) -0.0239(5) 0.7321(4) 0.0539(18) Uani 1 1 d . . . . .
H48A H 0.5562 -0.0779 0.7096 0.065 Uiso 1 1 calc R U . . .
C49 C 0.2580(5) 0.1394(4) 0.9810(4) 0.0437(15) Uani 1 1 d . . . . .
H49A H 0.1982 0.1132 0.9749 0.052 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni1 O1 2.046(4) . ?
Ni1 O1 2.046(4) 2_757 ?
Ni1 O2 2.051(4) . ?
Ni1 O2 2.051(4) 2_757 ?
Ni1 N1 2.101(5) . ?
Ni1 N1 2.101(5) 2_757 ?
Ni2 O5 2.035(4) . ?
Ni2 O6 2.047(4) . ?
Ni2 O3 2.059(4) . ?
Ni2 O4 2.059(4) . ?
Ni2 N4 2.111(5) . ?
Ni2 N5 2.127(5) . ?
Ni3 O8 2.044(4) . ?
Ni3 O8 2.044(4) 2_576 ?
Ni3 O7 2.044(4) . ?
Ni3 O7 2.044(4) 2_576 ?
Ni3 N8 2.118(5) . ?
Ni3 N8 2.118(5) 2_576 ?
Cl1 C41 1.760(7) . ?
Cl2 C41 1.796(7) . ?
Cl3 C41 1.774(7) . ?
Cl4 C42 1.780(7) . ?
Cl5 C42 1.778(7) . ?
Cl6 C42 1.748(7) . ?
Cl7 C43 1.744(10) . ?
Cl8 C43 1.729(9) . ?
Cl9 C43 1.768(9) . ?
Cl10 C44 1.730(8) . ?
Cl11 C44 1.788(7) . ?
Cl12 C44 1.753(7) . ?
Cl13 C45 1.749(8) . ?
Cl14 C45 1.759(7) . ?
Cl15 C45 1.794(8) . ?
Cl16 C46 1.762(6) . ?
Cl17 C46 1.765(7) . ?
Cl18 C46 1.772(7) . ?
Cl19 C47 1.775(7) . ?
Cl20 C47 1.779(6) . ?
Cl21 C47 1.752(7) . ?
Cl22 C48 1.744(8) . ?
Cl23 C48 1.765(7) . ?
Cl24 C48 1.780(8) . ?
Cl25 C49 1.766(7) . ?
Cl26 C49 1.761(7) . ?
Cl27 C49 1.781(7) . ?
O1 C2 1.266(6) . ?
O2 C4 1.274(6) . ?
O3 C17 1.263(7) . ?
O4 C19 1.277(8) . ?
O5 C22 1.269(7) . ?
O6 C24 1.265(7) . ?
O7 C37 1.268(7) 2_576 ?
O8 C40 1.271(7) . ?
N1 C6 1.328(7) . ?
N1 C8 1.383(7) . ?
N2 C6 1.364(7) . ?
N2 C7 1.398(7) . ?
N2 C9 1.452(7) . ?
N3 C13 1.345(8) . ?
N3 C14 1.366(8) . ?
N3 C12 1.490(7) . ?
N4 C13 1.335(7) . ?
N4 C15 1.393(8) . ?
N5 C26 1.331(7) . ?
N5 C28 1.366(8) . ?
N6 C26 1.358(8) . ?
N6 C27 1.371(8) . ?
N6 C29 1.474(7) . ?
N7 C33 1.364(7) . ?
N7 C34 1.363(8) . ?
N7 C32 1.489(7) . ?
N8 C33 1.322(7) . ?
N8 C35 1.395(7) . ?
C1 C2 1.504(9) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.422(8) . ?
C3 C4 1.395(9) . ?
C3 H3A 0.93 . ?
C4 C5 1.518(8) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 H6A 0.93 . ?
C7 C8 1.345(8) . ?
C7 H7B 0.93 . ?
C8 H8A 0.93 . ?
C9 C10 1.536(8) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.557(8) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.516(9) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 H13A 0.93 . ?
C14 C15 1.364(9) . ?
C14 H14A 0.93 . ?
C15 H15A 0.93 . ?
C16 C17 1.520(9) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 C18 1.425(9) . ?
C18 C19 1.411(9) . ?
C18 H18A 0.93 . ?
C19 C20 1.539(9) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.535(8) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.427(9) . ?
C23 C24 1.408(8) . ?
C23 H23A 0.93 . ?
C24 C25 1.535(9) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.93 . ?
C27 C28 1.364(9) . ?
C27 H27A 0.93 . ?
C28 H28A 0.93 . ?
C29 C30 1.526(9) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.545(8) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.516(9) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 H33A 0.93 . ?
C34 C35 1.366(9) . ?
C34 H34A 0.93 . ?
C35 H35A 0.93 . ?
C36 C37 1.532(9) . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 O7 1.268(7) 2_576 ?
C37 C38 1.408(9) . ?
C38 C40 1.408(9) . ?
C38 H38A 0.93 . ?
C39 C40 1.512(9) . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C41 H41A 0.98 . ?
C42 H42A 0.98 . ?
C43 H43A 0.98 . ?
C44 H44A 0.98 . ?
C45 H45A 0.98 . ?
C46 H46A 0.98 . ?
C47 H47A 0.98 . ?
C48 H48A 0.98 . ?
C49 H49A 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 180 . 2_757 ?
O1 Ni1 O2 90.91(16) . . ?
O1 Ni1 O2 89.09(16) 2_757 . ?
O1 Ni1 O2 89.09(16) . 2_757 ?
O1 Ni1 O2 90.91(16) 2_757 2_757 ?
O2 Ni1 O2 180 . 2_757 ?
O1 Ni1 N1 89.93(17) . . ?
O1 Ni1 N1 90.07(17) 2_757 . ?
O2 Ni1 N1 90.86(17) . . ?
O2 Ni1 N1 89.14(17) 2_757 . ?
O1 Ni1 N1 90.07(17) . 2_757 ?
O1 Ni1 N1 89.93(17) 2_757 2_757 ?
O2 Ni1 N1 89.14(17) . 2_757 ?
O2 Ni1 N1 90.86(17) 2_757 2_757 ?
N1 Ni1 N1 180 . 2_757 ?
O5 Ni2 O6 91.41(16) . . ?
O5 Ni2 O3 87.66(16) . . ?
O6 Ni2 O3 178.93(15) . . ?
O5 Ni2 O4 177.97(17) . . ?
O6 Ni2 O4 90.61(16) . . ?
O3 Ni2 O4 90.32(16) . . ?
O5 Ni2 N4 89.67(17) . . ?
O6 Ni2 N4 89.51(18) . . ?
O3 Ni2 N4 89.96(18) . . ?
O4 Ni2 N4 90.51(17) . . ?
O5 Ni2 N5 90.82(18) . . ?
O6 Ni2 N5 87.96(18) . . ?
O3 Ni2 N5 92.58(17) . . ?
O4 Ni2 N5 89.09(18) . . ?
N4 Ni2 N5 177.43(19) . . ?
O8 Ni3 O8 180 . 2_576 ?
O8 Ni3 O7 88.62(16) . . ?
O8 Ni3 O7 91.39(16) 2_576 . ?
O8 Ni3 O7 91.38(16) . 2_576 ?
O8 Ni3 O7 88.61(16) 2_576 2_576 ?
O7 Ni3 O7 180 . 2_576 ?
O8 Ni3 N8 89.59(17) . . ?
O8 Ni3 N8 90.41(17) 2_576 . ?
O7 Ni3 N8 89.70(17) . . ?
O7 Ni3 N8 90.30(17) 2_576 . ?
O8 Ni3 N8 90.41(17) . 2_576 ?
O8 Ni3 N8 89.59(17) 2_576 2_576 ?
O7 Ni3 N8 90.30(17) . 2_576 ?
O7 Ni3 N8 89.70(17) 2_576 2_576 ?
N8 Ni3 N8 180 . 2_576 ?
C2 O1 Ni1 125.7(4) . . ?
C4 O2 Ni1 125.6(4) . . ?
C17 O3 Ni2 126.3(4) . . ?
C19 O4 Ni2 125.6(4) . . ?
C22 O5 Ni2 126.0(4) . . ?
C24 O6 Ni2 124.2(4) . . ?
C37 O7 Ni3 124.5(4) 2_576 . ?
C40 O8 Ni3 124.7(4) . . ?
C6 N1 C8 104.6(5) . . ?
C6 N1 Ni1 127.7(4) . . ?
C8 N1 Ni1 127.6(4) . . ?
C6 N2 C7 105.4(5) . . ?
C6 N2 C9 127.8(5) . . ?
C7 N2 C9 126.9(5) . . ?
C13 N3 C14 107.2(5) . . ?
C13 N3 C12 125.8(5) . . ?
C14 N3 C12 127.0(5) . . ?
C13 N4 C15 103.6(5) . . ?
C13 N4 Ni2 127.6(4) . . ?
C15 N4 Ni2 128.6(4) . . ?
C26 N5 C28 104.8(5) . . ?
C26 N5 Ni2 129.6(4) . . ?
C28 N5 Ni2 125.1(4) . . ?
C26 N6 C27 106.7(5) . . ?
C26 N6 C29 126.7(5) . . ?
C27 N6 C29 126.4(5) . . ?
C33 N7 C34 107.0(5) . . ?
C33 N7 C32 126.0(5) . . ?
C34 N7 C32 126.9(5) . . ?
C33 N8 C35 104.9(5) . . ?
C33 N8 Ni3 126.2(4) . . ?
C35 N8 Ni3 128.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.9(5) . . ?
O1 C2 C1 116.3(5) . . ?
C3 C2 C1 118.8(5) . . ?
C4 C3 C2 127.8(5) . . ?
C4 C3 H3A 116.1 . . ?
C2 C3 H3A 116.1 . . ?
O2 C4 C3 125.0(5) . . ?
O2 C4 C5 115.7(5) . . ?
C3 C4 C5 119.3(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 N2 112.5(5) . . ?
N1 C6 H6A 123.7 . . ?
N2 C6 H6A 123.7 . . ?
C8 C7 N2 106.6(5) . . ?
C8 C7 H7B 126.7 . . ?
N2 C7 H7B 126.7 . . ?
C7 C8 N1 110.9(5) . . ?
C7 C8 H8A 124.6 . . ?
N1 C8 H8A 124.6 . . ?
N2 C9 C10 112.7(5) . . ?
N2 C9 H9A 109 . . ?
C10 C9 H9A 109 . . ?
N2 C9 H9B 109 . . ?
C10 C9 H9B 109 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 110.9(5) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108 . . ?
C12 C11 C10 114.2(5) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 C11 113.3(5) . . ?
N3 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N4 C13 N3 112.6(6) . . ?
N4 C13 H13A 123.7 . . ?
N3 C13 H13A 123.7 . . ?
C15 C14 N3 106.2(5) . . ?
C15 C14 H14A 126.9 . . ?
N3 C14 H14A 126.9 . . ?
C14 C15 N4 110.4(6) . . ?
C14 C15 H15A 124.8 . . ?
N4 C15 H15A 124.8 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 125.6(6) . . ?
O3 C17 C16 116.3(6) . . ?
C18 C17 C16 118.1(6) . . ?
C19 C18 C17 126.1(6) . . ?
C19 C18 H18A 116.9 . . ?
C17 C18 H18A 116.9 . . ?
O4 C19 C18 126.1(6) . . ?
O4 C19 C20 115.5(6) . . ?
C18 C19 C20 118.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 125.4(5) . . ?
O5 C22 C21 116.8(6) . . ?
C23 C22 C21 117.9(6) . . ?
C24 C23 C22 125.3(6) . . ?
C24 C23 H23A 117.3 . . ?
C22 C23 H23A 117.3 . . ?
O6 C24 C23 127.6(6) . . ?
O6 C24 C25 114.9(5) . . ?
C23 C24 C25 117.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 N6 111.7(5) . . ?
N5 C26 H26A 124.1 . . ?
N6 C26 H26A 124.1 . . ?
C28 C27 N6 106.0(6) . . ?
C28 C27 H27A 127 . . ?
N6 C27 H27A 127 . . ?
C27 C28 N5 110.7(6) . . ?
C27 C28 H28A 124.6 . . ?
N5 C28 H28A 124.6 . . ?
N6 C29 C30 112.4(5) . . ?
N6 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 114.4(5) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 110.0(5) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N7 C32 C31 114.3(5) . . ?
N7 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
N7 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
N8 C33 N7 111.8(5) . . ?
N8 C33 H33A 124.1 . . ?
N7 C33 H33A 124.1 . . ?
C35 C34 N7 106.7(5) . . ?
C35 C34 H34A 126.7 . . ?
N7 C34 H34A 126.7 . . ?
C34 C35 N8 109.5(5) . . ?
C34 C35 H35A 125.2 . . ?
N8 C35 H35A 125.2 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 126.4(6) 2_576 . ?
O7 C37 C36 115.1(6) 2_576 . ?
C38 C37 C36 118.5(5) . . ?
C37 C38 C40 126.1(5) . . ?
C37 C38 H38A 117 . . ?
C40 C38 H38A 117 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 C38 126.3(6) . . ?
O8 C40 C39 115.6(6) . . ?
C38 C40 C39 118.1(5) . . ?
Cl1 C41 Cl3 110.0(4) . . ?
Cl1 C41 Cl2 109.8(3) . . ?
Cl3 C41 Cl2 107.7(4) . . ?
Cl1 C41 H41A 109.8 . . ?
Cl3 C41 H41A 109.8 . . ?
Cl2 C41 H41A 109.8 . . ?
Cl6 C42 Cl5 110.9(4) . . ?
Cl6 C42 Cl4 110.8(4) . . ?
Cl5 C42 Cl4 108.4(4) . . ?
Cl6 C42 H42A 108.9 . . ?
Cl5 C42 H42A 108.9 . . ?
Cl4 C42 H42A 108.9 . . ?
Cl8 C43 Cl7 111.9(5) . . ?
Cl8 C43 Cl9 110.0(5) . . ?
Cl7 C43 Cl9 112.3(5) . . ?
Cl8 C43 H43A 107.5 . . ?
Cl7 C43 H43A 107.5 . . ?
Cl9 C43 H43A 107.5 . . ?
Cl10 C44 Cl12 112.9(4) . . ?
Cl10 C44 Cl11 110.0(4) . . ?
Cl12 C44 Cl11 109.6(4) . . ?
Cl10 C44 H44A 108.1 . . ?
Cl12 C44 H44A 108.1 . . ?
Cl11 C44 H44A 108.1 . . ?
Cl13 C45 Cl14 111.8(4) . . ?
Cl13 C45 Cl15 108.8(4) . . ?
Cl14 C45 Cl15 109.4(4) . . ?
Cl13 C45 H45A 108.9 . . ?
Cl14 C45 H45A 108.9 . . ?
Cl15 C45 H45A 108.9 . . ?
Cl17 C46 Cl16 109.6(4) . . ?
Cl17 C46 Cl18 111.7(3) . . ?
Cl16 C46 Cl18 110.6(4) . . ?
Cl17 C46 H46A 108.3 . . ?
Cl16 C46 H46A 108.3 . . ?
Cl18 C46 H46A 108.3 . . ?
Cl21 C47 Cl19 110.1(3) . . ?
Cl21 C47 Cl20 110.6(3) . . ?
Cl19 C47 Cl20 109.6(4) . . ?
Cl21 C47 H47A 108.8 . . ?
Cl19 C47 H47A 108.8 . . ?
Cl20 C47 H47A 108.8 . . ?
Cl22 C48 Cl23 108.7(5) . . ?
Cl22 C48 Cl24 110.7(4) . . ?
Cl23 C48 Cl24 111.6(4) . . ?
Cl22 C48 H48A 108.6 . . ?
Cl23 C48 H48A 108.6 . . ?
Cl24 C48 H48A 108.6 . . ?
Cl26 C49 Cl25 111.4(4) . . ?
Cl26 C49 Cl27 110.2(4) . . ?
Cl25 C49 Cl27 109.6(4) . . ?
Cl26 C49 H49A 108.5 . . ?
Cl25 C49 H49A 108.5 . . ?
Cl27 C49 H49A 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C2 C3 -0.1(8) . . . . ?
Ni1 O1 C2 C1 179.5(4) . . . . ?
O1 C2 C3 C4 1.5(10) . . . . ?
C1 C2 C3 C4 -178.0(6) . . . . ?
Ni1 O2 C4 C3 -2.2(8) . . . . ?
Ni1 O2 C4 C5 177.8(4) . . . . ?
C2 C3 C4 O2 -0.3(10) . . . . ?
C2 C3 C4 C5 179.8(6) . . . . ?
C8 N1 C6 N2 -0.9(7) . . . . ?
Ni1 N1 C6 N2 -176.3(4) . . . . ?
C7 N2 C6 N1 0.7(7) . . . . ?
C9 N2 C6 N1 180.0(5) . . . . ?
C6 N2 C7 C8 -0.2(7) . . . . ?
C9 N2 C7 C8 -179.5(6) . . . . ?
N2 C7 C8 N1 -0.3(7) . . . . ?
C6 N1 C8 C7 0.7(7) . . . . ?
Ni1 N1 C8 C7 176.1(4) . . . . ?
C6 N2 C9 C10 93.8(7) . . . . ?
C7 N2 C9 C10 -87.1(7) . . . . ?
N2 C9 C10 C11 179.3(5) . . . . ?
C9 C10 C11 C12 174.5(5) . . . . ?
C13 N3 C12 C11 72.8(7) . . . . ?
C14 N3 C12 C11 -106.8(7) . . . . ?
C10 C11 C12 N3 61.6(7) . . . . ?
C15 N4 C13 N3 -0.3(6) . . . . ?
Ni2 N4 C13 N3 -175.4(4) . . . . ?
C14 N3 C13 N4 -0.6(7) . . . . ?
C12 N3 C13 N4 179.7(5) . . . . ?
C13 N3 C14 C15 1.2(6) . . . . ?
C12 N3 C14 C15 -179.1(5) . . . . ?
N3 C14 C15 N4 -1.4(7) . . . . ?
C13 N4 C15 C14 1.0(7) . . . . ?
Ni2 N4 C15 C14 176.1(4) . . . . ?
Ni2 O3 C17 C18 0.0(8) . . . . ?
Ni2 O3 C17 C16 -178.4(4) . . . . ?
O3 C17 C18 C19 -1.2(10) . . . . ?
C16 C17 C18 C19 177.2(6) . . . . ?
Ni2 O4 C19 C18 2.4(8) . . . . ?
Ni2 O4 C19 C20 -179.7(4) . . . . ?
C17 C18 C19 O4 -0.1(10) . . . . ?
C17 C18 C19 C20 -178.0(6) . . . . ?
Ni2 O5 C22 C23 -2.8(8) . . . . ?
Ni2 O5 C22 C21 178.5(4) . . . . ?
O5 C22 C23 C24 0.1(10) . . . . ?
C21 C22 C23 C24 178.8(6) . . . . ?
Ni2 O6 C24 C23 -4.8(9) . . . . ?
Ni2 O6 C24 C25 175.1(4) . . . . ?
C22 C23 C24 O6 4.2(10) . . . . ?
C22 C23 C24 C25 -175.6(6) . . . . ?
C28 N5 C26 N6 -1.1(7) . . . . ?
Ni2 N5 C26 N6 170.9(4) . . . . ?
C27 N6 C26 N5 1.2(7) . . . . ?
C29 N6 C26 N5 176.7(5) . . . . ?
C26 N6 C27 C28 -0.7(7) . . . . ?
C29 N6 C27 C28 -176.2(6) . . . . ?
N6 C27 C28 N5 0.0(8) . . . . ?
C26 N5 C28 C27 0.7(8) . . . . ?
Ni2 N5 C28 C27 -171.9(5) . . . . ?
C26 N6 C29 C30 -77.7(7) . . . . ?
C27 N6 C29 C30 97.0(8) . . . . ?
N6 C29 C30 C31 -55.3(8) . . . . ?
C29 C30 C31 C32 -173.8(5) . . . . ?
C33 N7 C32 C31 -94.6(7) . . . . ?
C34 N7 C32 C31 88.8(8) . . . . ?
C30 C31 C32 N7 -177.8(5) . . . . ?
C35 N8 C33 N7 -0.5(7) . . . . ?
Ni3 N8 C33 N7 178.3(4) . . . . ?
C34 N7 C33 N8 0.8(7) . . . . ?
C32 N7 C33 N8 -176.3(5) . . . . ?
C33 N7 C34 C35 -0.7(7) . . . . ?
C32 N7 C34 C35 176.4(6) . . . . ?
N7 C34 C35 N8 0.4(7) . . . . ?
C33 N8 C35 C34 0.0(7) . . . . ?
Ni3 N8 C35 C34 -178.8(4) . . . . ?
O7 C37 C38 C40 3.5(11) 2_576 . . . ?
C36 C37 C38 C40 -175.0(6) . . . . ?
Ni3 O8 C40 C38 3.8(8) . . . . ?
Ni3 O8 C40 C39 -175.2(4) . . . . ?
C37 C38 C40 O8 -0.7(11) . . . . ?
C37 C38 C40 C39 178.3(6) . . . . ?

_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Residual Density on     Ni3       4.20 eA-3  
RESPONSE: The positive residual density lies near of a havy metal Ni. Additionally the nickel atom lies in the inversion center.
;

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_aplado_15_sq
_database_code_depnum_ccdc_archive 'CCDC 1538061'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_date             2017-01-23T03:00:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C30 H62 Co N3 O6 S2 Si2'
_chemical_formula_weight         740.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
_cell_length_a                   9.592(3)
_cell_length_b                   33.010(8)
_cell_length_c                   14.296(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.94(2)
_cell_angle_gamma                90
_cell_volume                     4393(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    698
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      14.72

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 -9 0.022
-14 -11 3 0.127
-1 49 -8 0.021
0 -43 7 0.019
-18 27 5 0.12
22 -5 -11 0.247
1 45 -8 0.026
0 13 15 0.016


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_T_max  0.9912

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_number            21322
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             8488
_reflns_number_gt                4482
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8488
_refine_ls_number_parameters     476
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.157
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Co1 Co 0.67944(7) 0.83674(2) 0.33255(4) 0.02624(17) Uani 1 1 d . . . . .
S2 S 0.68527(13) 0.83748(4) 0.17237(8) 0.0333(3) Uani 1 1 d . . . . .
S1 S 0.85707(13) 0.86869(4) 0.44374(8) 0.0335(3) Uani 1 1 d . . . . .
Si1 Si 0.78662(14) 0.87177(4) 0.57033(9) 0.0290(3) Uani 1 1 d . . . . .
Si5 Si 0.62496(15) 0.89562(5) 0.12155(9) 0.0329(3) Uani 1 1 d . . . . .
O2 O 0.8759(4) 0.90438(11) 0.6458(2) 0.0329(8) Uani 1 1 d . . . . .
O1 O 0.6149(3) 0.88241(11) 0.5415(2) 0.0356(8) Uani 1 1 d . . . . .
O4 O 0.5613(4) 0.91902(10) 0.2024(2) 0.0357(8) Uani 1 1 d . . . . .
O3 O 0.7964(4) 0.82954(11) 0.6300(2) 0.0429(9) Uani 1 1 d . . . . .
O5 O 0.5194(5) 0.89607(13) 0.0157(3) 0.0547(11) Uani 1 1 d . . . . .
O6 O 0.7614(5) 0.92323(15) 0.1090(3) 0.0639(13) Uani 1 1 d . . . . .
N2 N 0.6031(4) 0.71304(13) 0.3193(3) 0.0313(9) Uani 1 1 d . . . . .
N1 N 0.6555(4) 0.77704(13) 0.3554(3) 0.0311(9) Uani 1 1 d . . . . .
C25 C 0.6384(5) 0.74837(15) 0.2878(3) 0.0313(11) Uani 1 1 d . . . . .
H25 H 0.6499 0.7527 0.2258 0.038 Uiso 1 1 calc R U . . .
C6 C 0.9456(7) 0.96466(19) 0.7354(4) 0.0504(15) Uani 1 1 d . . . . .
H6A H 0.8573 0.9643 0.7558 0.076 Uiso 1 1 calc R U . . .
H6B H 0.9772 0.9921 0.7328 0.076 Uiso 1 1 calc R U . . .
H6C H 1.0174 0.9496 0.7804 0.076 Uiso 1 1 calc R U . . .
C5 C 0.9217(6) 0.94553(17) 0.6358(3) 0.0383(13) Uani 1 1 d . . . . .
C26 C 0.6279(6) 0.75778(17) 0.4341(4) 0.0413(13) Uani 1 1 d . . . . .
H26 H 0.6304 0.77 0.4932 0.05 Uiso 1 1 calc R U . . .
C17 C 0.3898(6) 0.87411(18) -0.0315(3) 0.0411(13) Uani 1 1 d . . . . .
C1 C 0.5110(6) 0.8860(2) 0.6008(4) 0.0504(16) Uani 1 1 d . . . . .
C7 C 0.8080(8) 0.96905(19) 0.5644(4) 0.0560(17) Uani 1 1 d . . . . .
H7A H 0.7927 0.9567 0.5019 0.084 Uiso 1 1 calc R U . . .
H7B H 0.8394 0.9965 0.5611 0.084 Uiso 1 1 calc R U . . .
H7C H 0.7198 0.9688 0.585 0.084 Uiso 1 1 calc R U . . .
C8 C 1.0624(8) 0.9437(2) 0.6056(5) 0.067(2) Uani 1 1 d . . . . .
H8A H 1.1339 0.9308 0.6552 0.1 Uiso 1 1 calc R U . . .
H8B H 1.0932 0.9707 0.5955 0.1 Uiso 1 1 calc R U . . .
H8C H 1.0493 0.9285 0.5468 0.1 Uiso 1 1 calc R U . . .
C18 C 0.3006(7) 0.9037(2) -0.1013(4) 0.0582(17) Uani 1 1 d . . . . .
H18A H 0.2688 0.9252 -0.0662 0.087 Uiso 1 1 calc R U . . .
H18B H 0.2187 0.89 -0.1404 0.087 Uiso 1 1 calc R U . . .
H18C H 0.3575 0.9148 -0.1419 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3115(7) 0.8611(3) 0.0425(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.3702 0.8426 0.0868 0.112 Uiso 1 1 calc R U . . .
H19B H 0.2232 0.8481 0.0111 0.112 Uiso 1 1 calc R U . . .
H19C H 0.291 0.8845 0.0771 0.112 Uiso 1 1 calc R U . . .
C2 C 0.4422(8) 0.8454(2) 0.6023(5) 0.071(2) Uani 1 1 d . . . . .
H2A H 0.3991 0.837 0.5375 0.106 Uiso 1 1 calc R U . . .
H2B H 0.3697 0.8471 0.6382 0.106 Uiso 1 1 calc R U . . .
H2C H 0.5138 0.826 0.6323 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5330(6) 0.96140(16) 0.2165(4) 0.0397(12) Uani 1 1 d . . . . .
C30 C 0.7167(5) 0.64678(16) 0.3090(3) 0.0333(11) Uani 1 1 d . . . . .
H30A H 0.7075 0.6222 0.2709 0.04 Uiso 1 1 calc R U . . .
H30B H 0.7147 0.6393 0.3742 0.04 Uiso 1 1 calc R U . . .
C29 C 0.5905(5) 0.67435(15) 0.2677(4) 0.0369(12) Uani 1 1 d . . . . .
H29A H 0.5859 0.6794 0.2001 0.044 Uiso 1 1 calc R U . . .
H29B H 0.5022 0.661 0.272 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8560(6) 0.92361(19) 0.0496(4) 0.0453(14) Uani 1 1 d . . . . .
C27 C 0.5967(7) 0.71878(18) 0.4131(4) 0.0457(14) Uani 1 1 d . . . . .
H27 H 0.5749 0.6993 0.4543 0.055 Uiso 1 1 calc R U . . .
C3 C 0.5837(7) 0.8998(2) 0.7032(4) 0.0613(19) Uani 1 1 d . . . . .
H3A H 0.653 0.8799 0.7334 0.092 Uiso 1 1 calc R U . . .
H3B H 0.5127 0.903 0.7398 0.092 Uiso 1 1 calc R U . . .
H3C H 0.6312 0.9253 0.7004 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4369(9) 0.8397(2) -0.0820(4) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.4976 0.8494 -0.1217 0.107 Uiso 1 1 calc R U . . .
H20B H 0.3544 0.8265 -0.1217 0.107 Uiso 1 1 calc R U . . .
H20C H 0.4894 0.8208 -0.0356 0.107 Uiso 1 1 calc R U . . .
C4 C 0.4074(7) 0.9187(3) 0.5517(5) 0.073(2) Uani 1 1 d . . . . .
H4A H 0.4596 0.9433 0.5481 0.109 Uiso 1 1 calc R U . . .
H4B H 0.3371 0.9235 0.5881 0.109 Uiso 1 1 calc R U . . .
H4C H 0.3602 0.91 0.4878 0.109 Uiso 1 1 calc R U . . .
C9 C 0.9151(8) 0.8096(2) 0.6959(4) 0.0559(17) Uani 1 1 d . . . . .
C16A C 0.4827(18) 0.9839(4) 0.1206(9) 0.071(4) Uani 0.710(14) 1 d . . P A 2
H16A H 0.5576 0.9835 0.0865 0.107 Uiso 0.710(14) 1 calc R U P A 2
H16B H 0.4603 1.0115 0.1327 0.107 Uiso 0.710(14) 1 calc R U P A 2
H16C H 0.3986 0.9709 0.0823 0.107 Uiso 0.710(14) 1 calc R U P A 2
C10 C 0.9196(10) 0.8265(3) 0.7965(4) 0.085(3) Uani 1 1 d . . . . .
H10A H 0.9339 0.8553 0.7966 0.127 Uiso 1 1 calc R U . . .
H10B H 0.9973 0.8141 0.8428 0.127 Uiso 1 1 calc R U . . .
H10C H 0.8305 0.8207 0.8131 0.127 Uiso 1 1 calc R U . . .
C11 C 1.0573(9) 0.8188(3) 0.6731(5) 0.089(3) Uani 1 1 d . . . . .
H11A H 1.0547 0.8102 0.6085 0.134 Uiso 1 1 calc R U . . .
H11B H 1.1325 0.8046 0.7175 0.134 Uiso 1 1 calc R U . . .
H11C H 1.0753 0.8474 0.6787 0.134 Uiso 1 1 calc R U . . .
C24A C 1.0017(11) 0.9391(4) 0.0973(7) 0.052(3) Uani 0.611(13) 1 d . . P B 3
C15A C 0.6808(10) 0.9790(3) 0.2692(6) 0.056(3) Uani 0.710(14) 1 d . . P A 2
H15A H 0.7257 0.9612 0.3208 0.084 Uiso 0.710(14) 1 calc R U P A 2
H15B H 0.6674 1.0052 0.2949 0.084 Uiso 0.710(14) 1 calc R U P A 2
H15C H 0.7407 0.9815 0.2246 0.084 Uiso 0.710(14) 1 calc R U P A 2
C12 C 0.8801(15) 0.7654(2) 0.6904(9) 0.165(7) Uani 1 1 d . . . . .
H12A H 0.7909 0.7611 0.7081 0.248 Uiso 1 1 calc R U . . .
H12B H 0.9552 0.7508 0.7338 0.248 Uiso 1 1 calc R U . . .
H12C H 0.8718 0.7559 0.6258 0.248 Uiso 1 1 calc R U . . .
C23A C 0.7848(13) 0.9510(4) -0.0343(7) 0.062(4) Uani 0.611(13) 1 d . . P B 3
H23A H 0.6959 0.9391 -0.0686 0.093 Uiso 0.611(13) 1 calc R U P B 3
H23B H 0.8475 0.9542 -0.077 0.093 Uiso 0.611(13) 1 calc R U P B 3
H23C H 0.7663 0.9771 -0.0099 0.093 Uiso 0.611(13) 1 calc R U P B 3
N3 N 0.4848(4) 0.86023(12) 0.3385(3) 0.0261(9) Uani 1 1 d . . . . .
H3D H 0.489(6) 0.8683(16) 0.390(4) 0.031 Uiso 1 1 d . U . . .
H3E H 0.471(5) 0.8835(16) 0.301(3) 0.031 Uiso 1 1 d . U . . .
C31 C 0.8595(5) 0.66668(16) 0.3101(3) 0.0301(10) Uani 1 1 d . . . . .
H31A H 0.8559 0.6773 0.2462 0.036 Uiso 1 1 calc R U . . .
H31B H 0.8727 0.6895 0.3542 0.036 Uiso 1 1 calc R U . . .
C22A C 0.8836(16) 0.8804(4) 0.0149(10) 0.059(4) Uani 0.611(13) 1 d . U P B 3
H22A H 0.9383 0.8651 0.0683 0.089 Uiso 0.611(13) 1 calc R U P B 3
H22B H 0.9362 0.8823 -0.0342 0.089 Uiso 0.611(13) 1 calc R U P B 3
H22C H 0.7934 0.8671 -0.0108 0.089 Uiso 0.611(13) 1 calc R U P B 3
C14A C 0.4313(17) 0.9635(3) 0.2785(12) 0.085(5) Uani 0.710(14) 1 d . U P A 2
H14A H 0.342 0.9513 0.246 0.128 Uiso 0.710(14) 1 calc R U P A 2
H14B H 0.4152 0.9913 0.2924 0.128 Uiso 0.710(14) 1 calc R U P A 2
H14C H 0.4703 0.9493 0.3376 0.128 Uiso 0.710(14) 1 calc R U P A 2
C23B C 0.8876(15) 0.9679(5) 0.0269(10) 0.044(5) Uani 0.389(13) 1 d . . P B 4
H23D H 0.8072 0.9787 -0.02 0.067 Uiso 0.389(13) 1 calc R U P B 4
H23E H 0.9718 0.9688 0.0019 0.067 Uiso 0.389(13) 1 calc R U P B 4
H23F H 0.9032 0.9837 0.0848 0.067 Uiso 0.389(13) 1 calc R U P B 4
C14B C 0.365(3) 0.9587(8) 0.204(2) 0.058(8) Uani 0.290(14) 1 d . U P A 1
H14D H 0.3204 0.9516 0.1385 0.087 Uiso 0.290(14) 1 calc R U P A 1
H14E H 0.3298 0.9845 0.2188 0.087 Uiso 0.290(14) 1 calc R U P A 1
H14F H 0.3442 0.9385 0.2466 0.087 Uiso 0.290(14) 1 calc R U P A 1
C15B C 0.595(3) 0.9742(7) 0.3245(16) 0.063(9) Uani 0.290(14) 1 d . U P A 1
H15D H 0.5787 0.9528 0.3662 0.095 Uiso 0.290(14) 1 calc R U P A 1
H15E H 0.5478 0.9984 0.3378 0.095 Uiso 0.290(14) 1 calc R U P A 1
H15F H 0.6962 0.9791 0.3354 0.095 Uiso 0.290(14) 1 calc R U P A 1
C16B C 0.563(4) 0.9895(9) 0.148(2) 0.055(8) Uani 0.290(14) 1 d . . P A 1
H16D H 0.6638 0.9885 0.1494 0.082 Uiso 0.290(14) 1 calc R U P A 1
H16E H 0.5387 1.0164 0.1642 0.082 Uiso 0.290(14) 1 calc R U P A 1
H16F H 0.508 0.9826 0.0848 0.082 Uiso 0.290(14) 1 calc R U P A 1
C22B C 0.825(3) 0.8973(10) -0.0308(16) 0.103(12) Uani 0.389(13) 1 d . U P B 4
H22D H 0.7448 0.8803 -0.0275 0.154 Uiso 0.389(13) 1 calc R U P B 4
H22E H 0.9072 0.8807 -0.0304 0.154 Uiso 0.389(13) 1 calc R U P B 4
H22F H 0.8013 0.913 -0.089 0.154 Uiso 0.389(13) 1 calc R U P B 4
C24B C 0.998(3) 0.9136(10) 0.133(2) 0.108(9) Uiso 0.389(13) 1 d . . P B 4



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co1 N1 2.020(4) . ?
Co1 N3 2.042(4) . ?
Co1 S1 2.2884(14) . ?
Co1 S2 2.3042(13) . ?
S2 Si5 2.084(2) . ?
S1 Si1 2.0813(17) . ?
Si1 O2 1.616(3) . ?
Si1 O3 1.625(4) . ?
Si1 O1 1.637(4) . ?
Si5 O5 1.605(4) . ?
Si5 O4 1.627(3) . ?
Si5 O6 1.640(5) . ?
O2 C5 1.445(6) . ?
O1 C1 1.461(6) . ?
O4 C13 1.448(6) . ?
O3 C9 1.448(7) . ?
O5 C17 1.457(7) . ?
O6 C21 1.385(7) . ?
N2 C25 1.323(6) . ?
N2 C27 1.370(6) . ?
N2 C29 1.465(6) . ?
N1 C25 1.334(6) . ?
N1 C26 1.374(6) . ?
C6 C5 1.523(7) . ?
C5 C8 1.515(8) . ?
C5 C7 1.516(8) . ?
C26 C27 1.339(8) . ?
C17 C20 1.475(9) . ?
C17 C19 1.500(8) . ?
C17 C18 1.508(8) . ?
C1 C2 1.498(9) . ?
C1 C4 1.519(10) . ?
C1 C3 1.531(7) . ?
C13 C16B 1.43(3) . ?
C13 C14A 1.469(12) . ?
C13 C16A 1.533(13) . ?
C13 C15A 1.549(10) . ?
C13 C15B 1.57(2) . ?
C13 C14B 1.58(2) . ?
C30 C29 1.516(7) . ?
C30 C31 1.516(7) . ?
C21 C22B 1.41(2) . ?
C21 C24A 1.490(11) . ?
C21 C23A 1.525(10) . ?
C21 C23B 1.543(17) . ?
C21 C22A 1.554(14) . ?
C21 C24B 1.61(3) . ?
C9 C12 1.496(10) . ?
C9 C11 1.508(11) . ?
C9 C10 1.534(9) . ?
N3 C31 1.470(6) 4_575 ?
C31 N3 1.470(6) 4_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 102.89(17) . . ?
N1 Co1 S1 115.61(12) . . ?
N3 Co1 S1 109.34(12) . . ?
N1 Co1 S2 101.64(11) . . ?
N3 Co1 S2 106.18(12) . . ?
S1 Co1 S2 119.55(6) . . ?
Si5 S2 Co1 106.57(7) . . ?
Si1 S1 Co1 106.45(7) . . ?
O2 Si1 O3 105.48(18) . . ?
O2 Si1 O1 111.38(19) . . ?
O3 Si1 O1 104.1(2) . . ?
O2 Si1 S1 112.48(14) . . ?
O3 Si1 S1 115.12(16) . . ?
O1 Si1 S1 108.00(13) . . ?
O5 Si5 O4 114.0(2) . . ?
O5 Si5 O6 103.3(2) . . ?
O4 Si5 O6 105.1(2) . . ?
O5 Si5 S2 113.35(18) . . ?
O4 Si5 S2 108.04(14) . . ?
O6 Si5 S2 112.8(2) . . ?
C5 O2 Si1 133.2(3) . . ?
C1 O1 Si1 131.1(3) . . ?
C13 O4 Si5 132.3(3) . . ?
C9 O3 Si1 131.9(4) . . ?
C17 O5 Si5 134.9(4) . . ?
C21 O6 Si5 136.9(4) . . ?
C25 N2 C27 106.7(4) . . ?
C25 N2 C29 126.4(4) . . ?
C27 N2 C29 126.6(5) . . ?
C25 N1 C26 104.6(4) . . ?
C25 N1 Co1 125.0(3) . . ?
C26 N1 Co1 129.5(3) . . ?
N2 C25 N1 112.0(4) . . ?
O2 C5 C8 107.7(5) . . ?
O2 C5 C7 111.2(4) . . ?
C8 C5 C7 112.0(5) . . ?
O2 C5 C6 106.2(4) . . ?
C8 C5 C6 109.8(5) . . ?
C7 C5 C6 109.8(5) . . ?
C27 C26 N1 109.7(4) . . ?
O5 C17 C20 106.4(5) . . ?
O5 C17 C19 109.4(4) . . ?
C20 C17 C19 113.0(6) . . ?
O5 C17 C18 105.6(5) . . ?
C20 C17 C18 111.5(5) . . ?
C19 C17 C18 110.6(5) . . ?
O1 C1 C2 107.4(5) . . ?
O1 C1 C4 104.5(5) . . ?
C2 C1 C4 113.7(6) . . ?
O1 C1 C3 111.2(4) . . ?
C2 C1 C3 110.7(5) . . ?
C4 C1 C3 109.1(5) . . ?
C16B C13 O4 117.1(12) . . ?
O4 C13 C14A 107.7(6) . . ?
O4 C13 C16A 111.9(6) . . ?
C14A C13 C16A 113.9(10) . . ?
O4 C13 C15A 104.5(5) . . ?
C14A C13 C15A 110.6(8) . . ?
C16A C13 C15A 107.9(8) . . ?
C16B C13 C15B 114.0(18) . . ?
O4 C13 C15B 110.9(10) . . ?
C16B C13 C14B 109.1(16) . . ?
O4 C13 C14B 98.7(11) . . ?
C15B C13 C14B 105.1(16) . . ?
C29 C30 C31 112.3(4) . . ?
N2 C29 C30 111.5(4) . . ?
O6 C21 C22B 116.8(10) . . ?
O6 C21 C24A 113.8(6) . . ?
O6 C21 C23A 104.6(6) . . ?
C24A C21 C23A 110.4(8) . . ?
O6 C21 C23B 109.2(7) . . ?
C22B C21 C23B 115.2(14) . . ?
O6 C21 C22A 112.0(6) . . ?
C24A C21 C22A 104.3(8) . . ?
C23A C21 C22A 111.9(8) . . ?
O6 C21 C24B 95.8(12) . . ?
C22B C21 C24B 117(2) . . ?
C23B C21 C24B 100.2(13) . . ?
C26 C27 N2 107.0(5) . . ?
O3 C9 C12 106.1(6) . . ?
O3 C9 C11 112.2(5) . . ?
C12 C9 C11 112.8(9) . . ?
O3 C9 C10 106.6(6) . . ?
C12 C9 C10 111.0(7) . . ?
C11 C9 C10 107.9(6) . . ?
C31 N3 Co1 117.0(3) 4_575 . ?
N3 C31 C30 114.7(4) 4_675 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3D O1 0.78(5) 2.26(5) 2.961(5) 151(5) .
N3 H3E O4 0.93(5) 2.16(5) 2.963(5) 143(4) .




####################################################################### 
# 
# 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_lp1a
_database_code_depnum_ccdc_archive 'CCDC 1538067'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_lp1a                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C9 Check
RESPONSE: Author Response: False alarms, atom C9 is one atom from the terminal tert-butyl group.
;
_vrf_PLAT220_lp1a                
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE: Author Response: False alarms, atom C9 is one atom from the terminal tert-butyl group.
;
_vrf_PLAT230_lp1a                
;
PROBLEM: Hirshfeld Test Diff for    O2     --  C5      ..        9.0 s.u.
RESPONSE: Author Response: False alarms, atom C9 is one atom from the terminal tert-butyl group.
;
_vrf_PLAT234_lp1a                
;
PROBLEM: Large Hirshfeld Difference C9     --  C10     ..       0.26 Ang.
RESPONSE: Author Response: False alarms, atom C9 is one atom from the terminal tert-butyl group.
;
_vrf_PLAT241_lp1a                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O3 Check
RESPONSE: Author Response: False alarms, atom C9 is one atom from the terminal tert-butyl group.
;
_vrf_PLAT242_lp1a_2              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check
RESPONSE: Author Response: False alarms, atom C9 is one atom from the terminal tert-butyl group.
;
# Added during the CSD deposition process: Wednesday 15 March 2017 07:03 AM
# end Validation Reply Form

_publcif_datablock.id            {dc414b93-0ccb-4db3-8724-d42fdda8b400}

_audit_creation_date             2017-02-21T10:53:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H68 Cd N4 O6 S2 Si2, C1 H1 Cl3'
_chemical_formula_sum            'C35 H69 Cd Cl3 N4 O6 S2 Si2'
_chemical_formula_weight         980.99
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0110(3)
_cell_length_b                   28.3797(13)
_cell_length_c                   18.2009(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.872(3)
_cell_angle_gamma                90
_cell_volume                     5094.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14060
_cell_measurement_theta_min      1.145
_cell_measurement_theta_max      29.76

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2056
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.858

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_number            36057
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             9916
_reflns_number_gt                6090
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0766P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9916
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.126
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_restrained_S_all      0.92
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.7659(6) 0.54928(19) 0.0584(3) 0.0586(6) Uani 1 1 d . . . . .
C2 C 0.8350(9) 0.5568(3) -0.0077(4) 0.101(3) Uani 1 1 d . . . . .
H2A H 0.9268 0.5457 0.0039 0.152 Uiso 1 1 calc R U . . .
H2B H 0.8346 0.5897 -0.0195 0.152 Uiso 1 1 calc R U . . .
H2C H 0.7876 0.5396 -0.0497 0.152 Uiso 1 1 calc R U . . .
C3 C 0.6211(7) 0.5660(3) 0.0399(5) 0.096(2) Uani 1 1 d . . . . .
H3A H 0.5766 0.5608 0.0819 0.145 Uiso 1 1 calc R U . . .
H3B H 0.5748 0.5489 -0.0023 0.145 Uiso 1 1 calc R U . . .
H3C H 0.6198 0.5991 0.0284 0.145 Uiso 1 1 calc R U . . .
C4 C 0.7716(9) 0.4977(2) 0.0816(5) 0.098(3) Uani 1 1 d . . . . .
H4A H 0.8645 0.4876 0.0926 0.147 Uiso 1 1 calc R U . . .
H4B H 0.7236 0.4789 0.0418 0.147 Uiso 1 1 calc R U . . .
H4C H 0.7304 0.494 0.1252 0.147 Uiso 1 1 calc R U . . .
C5 C 1.1703(6) 0.58768(19) 0.1765(3) 0.0586(6) Uani 1 1 d . . . . .
C6 C 1.2395(13) 0.5722(4) 0.1141(7) 0.171(5) Uani 1 1 d . . . . .
H6A H 1.1771 0.5546 0.0785 0.257 Uiso 1 1 calc R U . . .
H6B H 1.316 0.5528 0.1335 0.257 Uiso 1 1 calc R U . . .
H6C H 1.2699 0.5994 0.0902 0.257 Uiso 1 1 calc R U . . .
C7 C 1.1217(8) 0.5445(3) 0.2123(6) 0.121(3) Uani 1 1 d . . . . .
H7A H 1.0577 0.5278 0.1762 0.181 Uiso 1 1 calc R U . . .
H7B H 1.0789 0.5538 0.2533 0.181 Uiso 1 1 calc R U . . .
H7C H 1.1975 0.5244 0.2301 0.181 Uiso 1 1 calc R U . . .
C8 C 1.2704(9) 0.6146(3) 0.2293(5) 0.126(4) Uani 1 1 d . . . . .
H8A H 1.2996 0.6416 0.2045 0.189 Uiso 1 1 calc R U . . .
H8B H 1.3472 0.5949 0.2471 0.189 Uiso 1 1 calc R U . . .
H8C H 1.2297 0.6247 0.2707 0.189 Uiso 1 1 calc R U . . .
C9 C 0.7971(6) 0.63189(19) 0.2777(3) 0.0586(6) Uani 1 1 d . . . . .
C10 C 0.7092(17) 0.5889(4) 0.2664(8) 0.225(9) Uani 1 1 d . . . . .
H10A H 0.7647 0.5613 0.2755 0.338 Uiso 1 1 calc R U . . .
H10B H 0.6607 0.5884 0.2161 0.338 Uiso 1 1 calc R U . . .
H10C H 0.6457 0.5896 0.3004 0.338 Uiso 1 1 calc R U . . .
C11 C 0.7063(12) 0.6694(4) 0.2694(9) 0.207(8) Uani 1 1 d . . . . .
H11A H 0.7555 0.6985 0.2774 0.31 Uiso 1 1 calc R U . . .
H11B H 0.6466 0.6665 0.3052 0.31 Uiso 1 1 calc R U . . .
H11C H 0.6541 0.669 0.22 0.31 Uiso 1 1 calc R U . . .
C12 C 0.8779(13) 0.6335(10) 0.3484(7) 0.350(17) Uani 1 1 d . . . . .
H12A H 0.9419 0.608 0.3534 0.524 Uiso 1 1 calc R U . . .
H12B H 0.8216 0.6307 0.3859 0.524 Uiso 1 1 calc R U . . .
H12C H 0.9258 0.663 0.3546 0.524 Uiso 1 1 calc R U . . .
C13 C 0.9979(6) 0.92220(19) 0.2290(3) 0.0586(6) Uani 1 1 d . . . . .
C14 C 0.9992(13) 0.9206(4) 0.3100(5) 0.161(5) Uani 1 1 d . . . . .
H14A H 1.0302 0.8902 0.3288 0.242 Uiso 1 1 calc R U . . .
H14B H 0.9092 0.926 0.3198 0.242 Uiso 1 1 calc R U . . .
H14C H 1.059 0.9445 0.3341 0.242 Uiso 1 1 calc R U . . .
C15 C 0.9507(10) 0.9707(2) 0.2011(5) 0.133(4) Uani 1 1 d . . . . .
H15A H 0.9492 0.9724 0.1483 0.2 Uiso 1 1 calc R U . . .
H15B H 1.0116 0.9941 0.2259 0.2 Uiso 1 1 calc R U . . .
H15C H 0.8611 0.9763 0.2114 0.2 Uiso 1 1 calc R U . . .
C16 C 1.1337(9) 0.9139(4) 0.2108(7) 0.163(5) Uani 1 1 d . . . . .
H16A H 1.1294 0.9158 0.1578 0.245 Uiso 1 1 calc R U . . .
H16B H 1.1647 0.8831 0.2278 0.245 Uiso 1 1 calc R U . . .
H16C H 1.1955 0.9372 0.2349 0.245 Uiso 1 1 calc R U . . .
C17 C 0.5660(6) 0.92999(19) 0.1189(3) 0.0586(6) Uani 1 1 d . . . . .
C18 C 0.5523(7) 0.9080(2) 0.1934(4) 0.0788(19) Uani 1 1 d . . . . .
H18A H 0.6186 0.9215 0.2321 0.118 Uiso 1 1 calc R U . . .
H18B H 0.5666 0.8746 0.1914 0.118 Uiso 1 1 calc R U . . .
H18C H 0.4631 0.9141 0.2039 0.118 Uiso 1 1 calc R U . . .
C19 C 0.5480(8) 0.9833(2) 0.1226(4) 0.089(2) Uani 1 1 d . . . . .
H19A H 0.6136 0.996 0.1625 0.133 Uiso 1 1 calc R U . . .
H19B H 0.4583 0.9903 0.1315 0.133 Uiso 1 1 calc R U . . .
H19C H 0.5608 0.9972 0.0763 0.133 Uiso 1 1 calc R U . . .
C20 C 0.4628(7) 0.9096(2) 0.0557(4) 0.0739(17) Uani 1 1 d . . . . .
H20A H 0.4747 0.8761 0.0536 0.111 Uiso 1 1 calc R U . . .
H20B H 0.4758 0.9234 0.0093 0.111 Uiso 1 1 calc R U . . .
H20C H 0.3728 0.9165 0.0643 0.111 Uiso 1 1 calc R U . . .
C21 C 0.8949(6) 0.89775(19) -0.0236(3) 0.0586(6) Uani 1 1 d . . . . .
C22 C 0.7919(14) 0.9313(6) -0.0491(5) 0.244(10) Uani 1 1 d . . . . .
H22A H 0.8124 0.9605 -0.0228 0.367 Uiso 1 1 calc R U . . .
H22B H 0.7061 0.9197 -0.0402 0.367 Uiso 1 1 calc R U . . .
H22C H 0.7876 0.9365 -0.1016 0.367 Uiso 1 1 calc R U . . .
C23 C 0.874(2) 0.8509(4) -0.0586(5) 0.253(10) Uani 1 1 d . . . . .
H23A H 0.9488 0.8308 -0.0396 0.38 Uiso 1 1 calc R U . . .
H23B H 0.8666 0.8539 -0.1116 0.38 Uiso 1 1 calc R U . . .
H23C H 0.7915 0.8374 -0.0473 0.38 Uiso 1 1 calc R U . . .
C24 C 1.0263(13) 0.9137(5) -0.0420(6) 0.189(6) Uani 1 1 d . . . . .
H24A H 1.0955 0.8912 -0.0237 0.284 Uiso 1 1 calc R U . . .
H24B H 1.0497 0.9438 -0.0191 0.284 Uiso 1 1 calc R U . . .
H24C H 1.0187 0.9166 -0.0951 0.284 Uiso 1 1 calc R U . . .
C25 C 1.1936(5) 0.73389(17) 0.1084(3) 0.0474(12) Uani 1 1 d . . . . .
H25 H 1.1718 0.7021 0.1094 0.057 Uiso 1 1 calc R U . . .
C26 C 1.1776(6) 0.80837(19) 0.0994(4) 0.0635(15) Uani 1 1 d . . . . .
H26 H 1.1413 0.8385 0.0927 0.076 Uiso 1 1 calc R U . . .
C27 C 1.3101(7) 0.7980(2) 0.1113(4) 0.0692(17) Uani 1 1 d . . . . .
H27 H 1.3814 0.8193 0.1149 0.083 Uiso 1 1 calc R U . . .
C28 C 1.4454(6) 0.7229(2) 0.1297(3) 0.0587(14) Uani 1 1 d . . . . .
H28A H 1.445 0.7025 0.1724 0.07 Uiso 1 1 calc R U . . .
H28B H 1.522 0.7441 0.1415 0.07 Uiso 1 1 calc R U . . .
C29 C 1.4630(6) 0.69320(19) 0.0631(3) 0.0562(14) Uani 1 1 d . . . . .
H29A H 1.3857 0.6723 0.051 0.067 Uiso 1 1 calc R U . . .
H29B H 1.5434 0.6738 0.0762 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9448(5) 0.78669(16) 0.2974(3) 0.0469(12) Uani 1 1 d . . . . .
H30 H 0.8744 0.8083 0.2857 0.056 Uiso 1 1 calc R U . . .
C31 C 1.0878(7) 0.7328(3) 0.2882(3) 0.083(2) Uani 1 1 d . . . . .
H31 H 1.1359 0.7091 0.2689 0.1 Uiso 1 1 calc R U . . .
C32 C 1.1123(7) 0.7478(3) 0.3592(3) 0.089(2) Uani 1 1 d . . . . .
H32 H 1.1798 0.737 0.397 0.107 Uiso 1 1 calc R U . . .
C33 C 1.0065(6) 0.80870(18) 0.4318(3) 0.0545(13) Uani 1 1 d . . . . .
H33A H 0.9344 0.8317 0.4196 0.065 Uiso 1 1 calc R U . . .
H33B H 1.0902 0.8257 0.4485 0.065 Uiso 1 1 calc R U . . .
C34 C 0.9763(5) 0.77778(18) 0.4947(3) 0.0499(12) Uani 1 1 d . . . . .
H34A H 1.0486 0.7549 0.5076 0.06 Uiso 1 1 calc R U . . .
H34B H 0.8926 0.7607 0.4784 0.06 Uiso 1 1 calc R U . . .
C35 C -0.0147(9) 0.3212(3) 0.0931(5) 0.106(3) Uani 1 1 d . . . . .
H35 H 0.0178 0.3198 0.0453 0.127 Uiso 1 1 calc R U . . .
N1 N 1.1041(4) 0.76795(13) 0.0986(2) 0.0479(10) Uani 1 1 d . . . . .
N2 N 1.3202(4) 0.75050(15) 0.1169(2) 0.0499(10) Uani 1 1 d . . . . .
N3 N 0.9827(4) 0.75720(15) 0.2489(2) 0.0529(10) Uani 1 1 d . . . . .
N4 N 1.0191(4) 0.78201(15) 0.3651(2) 0.0506(10) Uani 1 1 d . . . . .
O1 O 0.8334(4) 0.57446(12) 0.1221(2) 0.0646(11) Uani 1 1 d . . . . .
O2 O 1.0676(4) 0.61872(13) 0.1475(3) 0.0828(14) Uani 1 1 d . . . . .
O3 O 0.8968(6) 0.63572(16) 0.2306(3) 0.1048(19) Uani 1 1 d . . . . .
O4 O 0.9083(3) 0.88534(10) 0.19596(18) 0.0464(8) Uani 1 1 d . . . . .
O5 O 0.6993(4) 0.92302(10) 0.10184(19) 0.0475(8) Uani 1 1 d . . . . .
O6 O 0.9140(4) 0.89141(12) 0.05537(18) 0.0514(8) Uani 1 1 d . . . . .
Si1 Si 0.90499(14) 0.62468(4) 0.14399(7) 0.0404(3) Uani 1 1 d . . . . .
Si2 Si 0.81223(14) 0.88131(4) 0.11438(7) 0.0393(3) Uani 1 1 d . . . . .
S1 S 0.84008(15) 0.67717(4) 0.06755(8) 0.0580(4) Uani 1 1 d . . . . .
S2 S 0.71793(14) 0.81533(4) 0.10442(9) 0.0531(4) Uani 1 1 d . . . . .
Cd1 Cd 0.89546(3) 0.75498(2) 0.12605(2) 0.03956(12) Uani 1 1 d . . . . .
Cl1 Cl -0.1352(3) 0.36599(11) 0.0878(2) 0.1572(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1195(3) 0.33498(17) 0.1610(2) 0.1958(17) Uani 1 1 d . . . . .
Cl3 Cl -0.0921(4) 0.26858(11) 0.1058(2) 0.1711(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.429(7) . ?
C1 C2 1.502(9) . ?
C1 C3 1.507(9) . ?
C1 C4 1.523(8) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 O2 1.388(7) . ?
C5 C8 1.476(9) . ?
C5 C6 1.494(10) . ?
C5 C7 1.507(8) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C11 1.391(11) . ?
C9 C12 1.400(13) . ?
C9 O3 1.428(7) . ?
C9 C10 1.497(12) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 O4 1.441(6) . ?
C13 C14 1.472(10) . ?
C13 C16 1.473(11) . ?
C13 C15 1.514(9) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 O5 1.435(7) . ?
C17 C20 1.523(8) . ?
C17 C18 1.519(8) . ?
C17 C19 1.527(8) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.423(11) . ?
C21 O6 1.429(6) . ?
C21 C24 1.483(12) . ?
C21 C23 1.475(11) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 N1 1.310(6) . ?
C25 N2 1.336(6) . ?
C25 H25 0.93 . ?
C26 C27 1.339(9) . ?
C26 N1 1.362(7) . ?
C26 H26 0.93 . ?
C27 N2 1.354(7) . ?
C27 H27 0.93 . ?
C28 N2 1.462(7) . ?
C28 C29 1.513(8) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C34 1.516(7) 4_675 ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 N3 1.318(6) . ?
C30 N4 1.332(6) . ?
C30 H30 0.93 . ?
C31 C32 1.342(8) . ?
C31 N3 1.358(7) . ?
C31 H31 0.93 . ?
C32 N4 1.364(7) . ?
C32 H32 0.93 . ?
C33 N4 1.456(6) . ?
C33 C34 1.514(7) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C29 1.516(7) 4_576 ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 Cl2 1.709(9) . ?
C35 Cl3 1.715(8) . ?
C35 Cl1 1.744(10) . ?
C35 H35 0.98 . ?
N1 Cd1 2.259(4) . ?
N3 Cd1 2.257(4) . ?
O1 Si1 1.614(4) . ?
O2 Si1 1.627(4) . ?
O3 Si1 1.622(5) . ?
O4 Si2 1.629(3) . ?
O5 Si2 1.625(3) . ?
O6 Si2 1.628(3) . ?
Si1 S1 2.0659(17) . ?
Si2 S2 2.0907(17) . ?
S1 Cd1 2.4728(13) . ?
S2 Cd1 2.4510(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 111.1(5) . . ?
O1 C1 C3 109.1(5) . . ?
C2 C1 C3 109.5(6) . . ?
O1 C1 C4 105.4(5) . . ?
C2 C1 C4 111.0(6) . . ?
C3 C1 C4 110.8(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C8 107.2(5) . . ?
O2 C5 C6 107.9(7) . . ?
C8 C5 C6 107.2(8) . . ?
O2 C5 C7 114.0(5) . . ?
C8 C5 C7 111.9(6) . . ?
C6 C5 C7 108.4(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C12 109.8(13) . . ?
C11 C9 O3 112.9(6) . . ?
C12 C9 O3 101.3(7) . . ?
C11 C9 C10 104.5(10) . . ?
C12 C9 C10 112.7(11) . . ?
O3 C9 C10 115.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 107.0(5) . . ?
O4 C13 C16 108.8(5) . . ?
C14 C13 C16 111.8(8) . . ?
O4 C13 C15 112.5(5) . . ?
C14 C13 C15 108.3(7) . . ?
C16 C13 C15 108.5(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C20 108.6(5) . . ?
O5 C17 C18 111.5(5) . . ?
C20 C17 C18 111.4(5) . . ?
O5 C17 C19 105.5(5) . . ?
C20 C17 C19 109.9(5) . . ?
C18 C17 C19 109.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O6 112.2(5) . . ?
C22 C21 C24 110.0(9) . . ?
O6 C21 C24 107.2(6) . . ?
C22 C21 C23 114.9(10) . . ?
O6 C21 C23 107.8(5) . . ?
C24 C21 C23 104.3(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 N2 111.6(4) . . ?
N1 C25 H25 124.2 . . ?
N2 C25 H25 124.2 . . ?
C27 C26 N1 109.6(5) . . ?
C27 C26 H26 125.2 . . ?
N1 C26 H26 125.2 . . ?
C26 C27 N2 106.9(5) . . ?
C26 C27 H27 126.6 . . ?
N2 C27 H27 126.6 . . ?
N2 C28 C29 112.7(4) . . ?
N2 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N2 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C34 113.2(5) . 4_675 ?
C28 C29 H29A 108.9 . . ?
C34 C29 H29A 108.9 4_675 . ?
C28 C29 H29B 108.9 . . ?
C34 C29 H29B 108.9 4_675 . ?
H29A C29 H29B 107.8 . . ?
N3 C30 N4 112.1(4) . . ?
N3 C30 H30 123.9 . . ?
N4 C30 H30 123.9 . . ?
C32 C31 N3 110.0(5) . . ?
C32 C31 H31 125 . . ?
N3 C31 H31 125 . . ?
C31 C32 N4 106.7(5) . . ?
C31 C32 H32 126.7 . . ?
N4 C32 H32 126.7 . . ?
N4 C33 C34 112.8(4) . . ?
N4 C33 H33A 109 . . ?
C34 C33 H33A 109 . . ?
N4 C33 H33B 109 . . ?
C34 C33 H33B 109 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C29 111.2(4) . 4_576 ?
C33 C34 H34A 109.4 . . ?
C29 C34 H34A 109.4 4_576 . ?
C33 C34 H34B 109.4 . . ?
C29 C34 H34B 109.4 4_576 . ?
H34A C34 H34B 108 . . ?
Cl2 C35 Cl3 114.8(6) . . ?
Cl2 C35 Cl1 108.8(5) . . ?
Cl3 C35 Cl1 108.5(5) . . ?
Cl2 C35 H35 108.2 . . ?
Cl3 C35 H35 108.2 . . ?
Cl1 C35 H35 108.2 . . ?
C25 N1 C26 105.3(5) . . ?
C25 N1 Cd1 119.1(3) . . ?
C26 N1 Cd1 130.8(4) . . ?
C25 N2 C27 106.6(4) . . ?
C25 N2 C28 126.8(5) . . ?
C27 N2 C28 126.6(5) . . ?
C30 N3 C31 104.9(4) . . ?
C30 N3 Cd1 125.0(3) . . ?
C31 N3 Cd1 129.9(4) . . ?
C30 N4 C32 106.2(4) . . ?
C30 N4 C33 127.3(4) . . ?
C32 N4 C33 126.4(5) . . ?
C1 O1 Si1 140.3(3) . . ?
C5 O2 Si1 138.8(4) . . ?
C9 O3 Si1 136.5(5) . . ?
C13 O4 Si2 131.3(3) . . ?
C17 O5 Si2 136.1(3) . . ?
C21 O6 Si2 134.0(3) . . ?
O1 Si1 O3 108.4(2) . . ?
O1 Si1 O2 108.5(2) . . ?
O3 Si1 O2 101.4(3) . . ?
O1 Si1 S1 113.29(15) . . ?
O3 Si1 S1 116.9(2) . . ?
O2 Si1 S1 107.38(16) . . ?
O5 Si2 O4 111.38(18) . . ?
O5 Si2 O6 106.14(18) . . ?
O4 Si2 O6 104.50(19) . . ?
O5 Si2 S2 110.32(14) . . ?
O4 Si2 S2 109.22(13) . . ?
O6 Si2 S2 115.16(14) . . ?
Si1 S1 Cd1 109.42(7) . . ?
Si2 S2 Cd1 107.92(7) . . ?
N3 Cd1 N1 89.95(16) . . ?
N3 Cd1 S2 106.64(11) . . ?
N1 Cd1 S2 121.53(11) . . ?
N3 Cd1 S1 118.13(11) . . ?
N1 Cd1 S1 101.41(11) . . ?
S2 Cd1 S1 116.87(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C26 C27 N2 0.9(7) . . . . ?
N2 C28 C29 C34 63.4(6) . . . 4_675 ?
N3 C31 C32 N4 1.0(9) . . . . ?
N4 C33 C34 C29 -179.6(5) . . . 4_576 ?
N2 C25 N1 C26 1.2(6) . . . . ?
N2 C25 N1 Cd1 -156.9(3) . . . . ?
C27 C26 N1 C25 -1.3(6) . . . . ?
C27 C26 N1 Cd1 153.3(4) . . . . ?
N1 C25 N2 C27 -0.7(6) . . . . ?
N1 C25 N2 C28 179.3(4) . . . . ?
C26 C27 N2 C25 -0.1(6) . . . . ?
C26 C27 N2 C28 179.8(5) . . . . ?
C29 C28 N2 C25 67.6(6) . . . . ?
C29 C28 N2 C27 -112.4(6) . . . . ?
N4 C30 N3 C31 -0.5(7) . . . . ?
N4 C30 N3 Cd1 -176.2(3) . . . . ?
C32 C31 N3 C30 -0.3(8) . . . . ?
C32 C31 N3 Cd1 175.0(5) . . . . ?
N3 C30 N4 C32 1.1(7) . . . . ?
N3 C30 N4 C33 179.7(5) . . . . ?
C31 C32 N4 C30 -1.2(8) . . . . ?
C31 C32 N4 C33 -179.8(6) . . . . ?
C34 C33 N4 C30 120.4(6) . . . . ?
C34 C33 N4 C32 -61.4(8) . . . . ?
C2 C1 O1 Si1 40.9(9) . . . . ?
C3 C1 O1 Si1 -79.9(8) . . . . ?
C4 C1 O1 Si1 161.1(5) . . . . ?
C8 C5 O2 Si1 -119.8(7) . . . . ?
C6 C5 O2 Si1 125.1(8) . . . . ?
C7 C5 O2 Si1 4.6(10) . . . . ?
C11 C9 O3 Si1 -81.1(11) . . . . ?
C12 C9 O3 Si1 161.6(12) . . . . ?
C10 C9 O3 Si1 39.3(12) . . . . ?
C14 C13 O4 Si2 149.5(7) . . . . ?
C16 C13 O4 Si2 -89.6(8) . . . . ?
C15 C13 O4 Si2 30.7(8) . . . . ?
C20 C17 O5 Si2 -86.9(6) . . . . ?
C18 C17 O5 Si2 36.2(7) . . . . ?
C19 C17 O5 Si2 155.3(4) . . . . ?
C22 C21 O6 Si2 49.8(10) . . . . ?
C24 C21 O6 Si2 170.7(7) . . . . ?
C23 C21 O6 Si2 -77.6(10) . . . . ?
C1 O1 Si1 O3 154.2(6) . . . . ?
C1 O1 Si1 O2 -96.4(6) . . . . ?
C1 O1 Si1 S1 22.7(7) . . . . ?
C9 O3 Si1 O1 -43.3(7) . . . . ?
C9 O3 Si1 O2 -157.4(6) . . . . ?
C9 O3 Si1 S1 86.2(6) . . . . ?
C5 O2 Si1 O1 -45.7(7) . . . . ?
C5 O2 Si1 O3 68.4(7) . . . . ?
C5 O2 Si1 S1 -168.5(6) . . . . ?
C17 O5 Si2 O4 -86.1(5) . . . . ?
C17 O5 Si2 O6 160.7(5) . . . . ?
C17 O5 Si2 S2 35.4(5) . . . . ?
C13 O4 Si2 O5 -60.7(5) . . . . ?
C13 O4 Si2 O6 53.5(5) . . . . ?
C13 O4 Si2 S2 177.2(4) . . . . ?
C21 O6 Si2 O5 -55.0(5) . . . . ?
C21 O6 Si2 O4 -172.8(4) . . . . ?
C21 O6 Si2 S2 67.4(5) . . . . ?


_vrf_PLAT242_I                   
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C9 Check 
RESPONSE: False alarms, atom C9 is one atom from the terminal tert-butyl group. 
;

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

####################################################################### 
# 
# 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_aplado_19
_database_code_depnum_ccdc_archive 'CCDC 1538068'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_date             2017-02-07T23:20:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C74 H160 Co2 N8 O18 S4 Si4'
_chemical_formula_moiety         'C68 H136 Co2 N8 O12 S4 Si4, 6(C H4 O)'
_chemical_formula_weight         1808.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   11.947(7)
_cell_length_b                   15.360(14)
_cell_length_c                   15.374(17)
_cell_angle_alpha                90.85(8)
_cell_angle_beta                 112.01(7)
_cell_angle_gamma                92.77(6)
_cell_volume                     2611(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1752
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      23.11

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.131
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_F_000             978
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 16 -18 0.087
1 -19 22 0.08
11 -12 10 0.109
17 11 -19 0.089
1 -20 -15 0.07
23 -15 -22 0.136
15 21 8 0.061
-4 -11 -6 0.09
-13 15 17 0.133
-9 14 -13 0.086
-19 -11 19 0.084
2 -10 11 0.088


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_T_max  0.9606

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.137
_diffrn_reflns_number            20390
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             10568
_reflns_number_gt                5513
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10568
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.18
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Co1 Co 0.16373(5) 0.21317(4) 0.39912(4) 0.02759(17) Uani 1 1 d . . . . .
S1 S 0.18220(10) 0.30791(8) 0.52157(8) 0.0321(3) Uani 1 1 d . . . . .
S2 S -0.02441(10) 0.21924(8) 0.28213(8) 0.0313(3) Uani 1 1 d . . . . .
Si1 Si 0.33443(11) 0.27462(8) 0.63540(9) 0.0281(3) Uani 1 1 d . . . . .
Si2 Si 0.00317(12) 0.31004(8) 0.19229(9) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.3030(3) 0.2053(2) 0.7039(2) 0.0314(7) Uani 1 1 d . . . . .
O2 O 0.4198(3) 0.2265(2) 0.5923(2) 0.0344(8) Uani 1 1 d . . . . .
O3 O 0.4034(3) 0.3582(2) 0.7030(2) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.0938(3) 0.39323(19) 0.2432(2) 0.0306(7) Uani 1 1 d . . . . .
O5 O -0.1207(3) 0.3500(2) 0.1230(2) 0.0423(9) Uani 1 1 d . . . . .
O6 O 0.0682(3) 0.2589(2) 0.1318(2) 0.0391(8) Uani 1 1 d . . . . .
N1 N 0.1636(3) 0.0881(2) 0.4397(3) 0.0313(9) Uani 1 1 d . . . . .
N2 N 0.1489(3) -0.0223(2) 0.5258(3) 0.0302(9) Uani 1 1 d . . . . .
N3 N 0.3031(3) 0.2264(3) 0.3555(3) 0.0321(9) Uani 1 1 d . . . . .
N4 N 0.4501(3) 0.1940(3) 0.3079(3) 0.0325(9) Uani 1 1 d . . . . .
C1 C 0.2657(5) 0.2172(3) 0.7821(3) 0.0364(11) Uani 1 1 d . . . . .
C2 C 0.3795(6) 0.2345(6) 0.8687(4) 0.075(2) Uani 1 1 d . . . . .
H2A H 0.43 0.1861 0.8772 0.112 Uiso 1 1 calc R U . . .
H2B H 0.3583 0.2418 0.9226 0.112 Uiso 1 1 calc R U . . .
H2C H 0.4223 0.2866 0.8613 0.112 Uiso 1 1 calc R U . . .
C3 C 0.1844(7) 0.2933(4) 0.7685(5) 0.0644(19) Uani 1 1 d . . . . .
H3A H 0.1593 0.2982 0.8208 0.097 Uiso 1 1 calc R U . . .
H3B H 0.1145 0.2834 0.7116 0.097 Uiso 1 1 calc R U . . .
H3C H 0.2281 0.3462 0.7646 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1978(8) 0.1343(4) 0.7881(6) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.1261 0.1256 0.7324 0.113 Uiso 1 1 calc R U . . .
H4B H 0.1757 0.138 0.842 0.113 Uiso 1 1 calc R U . . .
H4C H 0.2482 0.0861 0.7939 0.113 Uiso 1 1 calc R U . . .
C5 C 0.5324(4) 0.1826(3) 0.6327(4) 0.0396(12) Uani 1 1 d . . . . .
C6 C 0.5973(7) 0.2083(7) 0.7355(5) 0.097(3) Uani 1 1 d . . . . .
H6A H 0.6073 0.2707 0.7428 0.146 Uiso 1 1 calc R U . . .
H6B H 0.6752 0.184 0.7586 0.146 Uiso 1 1 calc R U . . .
H6C H 0.5505 0.1865 0.7703 0.146 Uiso 1 1 calc R U . . .
C7 C 0.6089(6) 0.2125(6) 0.5804(6) 0.081(2) Uani 1 1 d . . . . .
H7A H 0.5648 0.2022 0.5143 0.122 Uiso 1 1 calc R U . . .
H7B H 0.6811 0.1808 0.5999 0.122 Uiso 1 1 calc R U . . .
H7C H 0.6302 0.2737 0.5933 0.122 Uiso 1 1 calc R U . . .
C8 C 0.4997(7) 0.0885(4) 0.6169(9) 0.119(4) Uani 1 1 d . . . . .
H8A H 0.4556 0.0705 0.6551 0.179 Uiso 1 1 calc R U . . .
H8B H 0.5718 0.057 0.6333 0.179 Uiso 1 1 calc R U . . .
H8C H 0.4502 0.0767 0.5519 0.179 Uiso 1 1 calc R U . . .
C9 C 0.4303(4) 0.4473(3) 0.6851(3) 0.0338(11) Uani 1 1 d . . . . .
C10 C 0.5356(5) 0.4808(4) 0.7720(4) 0.0481(14) Uani 1 1 d . . . . .
H10A H 0.5137 0.476 0.8258 0.072 Uiso 1 1 calc R U . . .
H10B H 0.5558 0.5409 0.7649 0.072 Uiso 1 1 calc R U . . .
H10C H 0.6041 0.447 0.7804 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4643(5) 0.4513(3) 0.5993(4) 0.0386(12) Uani 1 1 d . . . . .
H11A H 0.5327 0.4169 0.6088 0.058 Uiso 1 1 calc R U . . .
H11B H 0.4847 0.5107 0.5899 0.058 Uiso 1 1 calc R U . . .
H11C H 0.3972 0.4288 0.545 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3195(5) 0.4985(3) 0.6713(4) 0.0468(13) Uani 1 1 d . . . . .
H12A H 0.2528 0.4749 0.6174 0.07 Uiso 1 1 calc R U . . .
H12B H 0.3366 0.5586 0.6618 0.07 Uiso 1 1 calc R U . . .
H12C H 0.2992 0.4944 0.7259 0.07 Uiso 1 1 calc R U . . .
C13 C 0.0753(4) 0.4766(3) 0.2797(3) 0.0323(11) Uani 1 1 d . . . . .
C14 C -0.0131(4) 0.4653(3) 0.3283(4) 0.0392(12) Uani 1 1 d . . . . .
H14A H -0.09 0.4428 0.2839 0.059 Uiso 1 1 calc R U . . .
H14B H -0.0223 0.5206 0.3539 0.059 Uiso 1 1 calc R U . . .
H14C H 0.0169 0.4252 0.3781 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1982(5) 0.5101(3) 0.3488(4) 0.0445(13) Uani 1 1 d . . . . .
H15A H 0.2229 0.4738 0.4023 0.067 Uiso 1 1 calc R U . . .
H15B H 0.1936 0.5689 0.3688 0.067 Uiso 1 1 calc R U . . .
H15C H 0.256 0.5089 0.3192 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0289(6) 0.5374(4) 0.1985(4) 0.0522(15) Uani 1 1 d . . . . .
H16A H 0.0848 0.5417 0.1671 0.078 Uiso 1 1 calc R U . . .
H16B H 0.0212 0.5942 0.222 0.078 Uiso 1 1 calc R U . . .
H16C H -0.0486 0.5149 0.1551 0.078 Uiso 1 1 calc R U . . .
C17 C -0.2447(5) 0.3179(4) 0.0758(4) 0.0461(13) Uani 1 1 d . . . . .
C18 C -0.2521(6) 0.2238(4) 0.0423(5) 0.0611(17) Uani 1 1 d . . . . .
H18A H -0.2077 0.2189 0.0019 0.092 Uiso 1 1 calc R U . . .
H18B H -0.3352 0.2048 0.0083 0.092 Uiso 1 1 calc R U . . .
H18C H -0.2181 0.1879 0.0954 0.092 Uiso 1 1 calc R U . . .
C19 C -0.3098(6) 0.3245(5) 0.1423(5) 0.0675(19) Uani 1 1 d . . . . .
H19A H -0.2688 0.2927 0.1974 0.101 Uiso 1 1 calc R U . . .
H19B H -0.3913 0.3004 0.1122 0.101 Uiso 1 1 calc R U . . .
H19C H -0.3108 0.3846 0.1598 0.101 Uiso 1 1 calc R U . . .
C20 C -0.2964(7) 0.3761(6) -0.0072(6) 0.097(3) Uani 1 1 d . . . . .
H20A H -0.2931 0.4352 0.0152 0.146 Uiso 1 1 calc R U . . .
H20B H -0.379 0.357 -0.043 0.146 Uiso 1 1 calc R U . . .
H20C H -0.25 0.3729 -0.0462 0.146 Uiso 1 1 calc R U . . .
C21 C 0.1112(5) 0.2865(4) 0.0595(4) 0.0423(12) Uani 1 1 d . . . . .
C22 C 0.0339(9) 0.2381(7) -0.0283(5) 0.111(4) Uani 1 1 d . . . . .
H22A H 0.0383 0.1765 -0.0186 0.166 Uiso 1 1 calc R U . . .
H22B H 0.0616 0.2527 -0.0776 0.166 Uiso 1 1 calc R U . . .
H22C H -0.0483 0.2537 -0.0454 0.166 Uiso 1 1 calc R U . . .
C23 C 0.2380(7) 0.2600(8) 0.0878(7) 0.133(5) Uani 1 1 d . . . . .
H23A H 0.2872 0.2889 0.1464 0.199 Uiso 1 1 calc R U . . .
H23B H 0.2688 0.2759 0.0405 0.199 Uiso 1 1 calc R U . . .
H23C H 0.2396 0.198 0.0947 0.199 Uiso 1 1 calc R U . . .
C24 C 0.1079(10) 0.3823(5) 0.0444(6) 0.099(3) Uani 1 1 d . . . . .
H24A H 0.1486 0.4135 0.1034 0.148 Uiso 1 1 calc R U . . .
H24B H 0.0253 0.3981 0.018 0.148 Uiso 1 1 calc R U . . .
H24C H 0.1475 0.3971 0.0022 0.148 Uiso 1 1 calc R U . . .
C25 C 0.1464(4) 0.0116(3) 0.3878(4) 0.0351(11) Uani 1 1 d . . . . .
H25 H 0.1418 0.0075 0.3261 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1371(4) -0.0572(3) 0.4398(3) 0.0337(11) Uani 1 1 d . . . . .
H26 H 0.1252 -0.1159 0.421 0.04 Uiso 1 1 calc R U . . .
C27 C 0.1640(4) 0.0648(3) 0.5229(3) 0.0292(10) Uani 1 1 d . . . . .
H27 H 0.1735 0.1036 0.5725 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1438(4) -0.0701(3) 0.6063(3) 0.0347(11) Uani 1 1 d . . . . .
H28A H 0.1052 -0.1276 0.585 0.042 Uiso 1 1 calc R U . . .
H28B H 0.0953 -0.0396 0.6339 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2703(4) -0.0790(3) 0.6807(3) 0.0345(11) Uani 1 1 d . . . . .
H29A H 0.3084 -0.0212 0.7014 0.041 Uiso 1 1 calc R U . . .
H29B H 0.2627 -0.107 0.7346 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4636(5) 0.2827(3) 0.3310(5) 0.0473(14) Uani 1 1 d . . . . .
H30 H 0.5235 0.3221 0.328 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3723(5) 0.3000(3) 0.3586(4) 0.0434(13) Uani 1 1 d . . . . .
H31 H 0.3586 0.355 0.3773 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3529(4) 0.1637(3) 0.3247(3) 0.0314(10) Uani 1 1 d . . . . .
H32 H 0.324 0.1056 0.3157 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5283(4) 0.1441(4) 0.2760(4) 0.0379(12) Uani 1 1 d . . . . .
H33A H 0.5419 0.1742 0.2254 0.046 Uiso 1 1 calc R U . . .
H33B H 0.4882 0.0876 0.2511 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6488(4) 0.1309(3) 0.3534(3) 0.0331(11) Uani 1 1 d . . . . .
H34A H 0.6354 0.1007 0.4038 0.04 Uiso 1 1 calc R U . . .
H34B H 0.689 0.1874 0.3783 0.04 Uiso 1 1 calc R U . . .
O8 O 0.1000(5) 0.0774(3) 0.1575(4) 0.0808(11) Uani 1 1 d . . . . .
H8 H 0.091 0.1294 0.1638 0.121 Uiso 1 1 calc R U . . .
C36 C -0.0134(8) 0.0316(6) 0.1234(7) 0.104(2) Uani 1 1 d . . . . .
H36A H -0.059 0.049 0.0609 0.156 Uiso 1 1 calc R U . . .
H36B H -0.0563 0.0443 0.1634 0.156 Uiso 1 1 calc R U . . .
H36C H -0.0025 -0.0299 0.1225 0.156 Uiso 1 1 calc R U . . .
O9 O 0.3011(5) 0.0067(3) 0.1584(4) 0.0808(11) Uani 1 1 d . . . . .
H9 H 0.2502 0.0426 0.1515 0.121 Uiso 1 1 calc R U . . .
C37 C 0.3248(8) -0.0006(7) 0.0780(7) 0.104(2) Uani 1 1 d . . . . .
H37A H 0.2708 -0.045 0.0367 0.156 Uiso 1 1 calc R U . . .
H37B H 0.4068 -0.016 0.0937 0.156 Uiso 1 1 calc R U . . .
H37C H 0.3133 0.0541 0.0474 0.156 Uiso 1 1 calc R U . . .
O7 O -0.0786(4) 0.2654(3) 0.5365(3) 0.0548(11) Uani 1 1 d . . . . .
H7 H -0.007(8) 0.268(6) 0.543(6) 0.10(3) Uiso 1 1 d . . . . .
C35 C -0.1459(5) 0.3287(4) 0.4764(4) 0.0458(13) Uani 1 1 d . . . . .
H35A H -0.1543 0.3148 0.4131 0.069 Uiso 1 1 calc R U . . .
H35B H -0.1047 0.385 0.4956 0.069 Uiso 1 1 calc R U . . .
H35C H -0.2246 0.3292 0.4797 0.069 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co1 N3 2.017(4) . ?
Co1 N1 2.029(4) . ?
Co1 S1 2.299(3) . ?
Co1 S2 2.300(3) . ?
S1 Si1 2.089(3) . ?
S2 Si2 2.077(3) . ?
Si1 O2 1.609(4) . ?
Si1 O3 1.620(4) . ?
Si1 O1 1.636(4) . ?
Si2 O4 1.619(4) . ?
Si2 O5 1.621(4) . ?
Si2 O6 1.632(4) . ?
O1 C1 1.442(6) . ?
O2 C5 1.457(5) . ?
O3 C9 1.445(6) . ?
O4 C13 1.450(6) . ?
O5 C17 1.442(6) . ?
O6 C21 1.449(6) . ?
N1 C27 1.332(6) . ?
N1 C25 1.372(7) . ?
N2 C27 1.344(6) . ?
N2 C26 1.375(7) . ?
N2 C28 1.467(6) . ?
N3 C32 1.327(6) . ?
N3 C31 1.358(6) . ?
N4 C32 1.343(6) . ?
N4 C30 1.389(7) . ?
N4 C33 1.451(6) . ?
C1 C4 1.500(8) . ?
C1 C2 1.513(8) . ?
C1 C3 1.522(7) . ?
C5 C8 1.471(9) . ?
C5 C7 1.487(8) . ?
C5 C6 1.512(9) . ?
C9 C10 1.513(7) . ?
C9 C12 1.519(7) . ?
C9 C11 1.521(7) . ?
C13 C14 1.511(7) . ?
C13 C15 1.513(7) . ?
C13 C16 1.518(7) . ?
C17 C19 1.504(9) . ?
C17 C18 1.515(9) . ?
C17 C20 1.518(8) . ?
C21 C22 1.482(9) . ?
C21 C23 1.490(9) . ?
C21 C24 1.494(9) . ?
C25 C26 1.359(7) . ?
C28 C29 1.530(6) . ?
C29 C34 1.513(6) 2_656 ?
C30 C31 1.346(7) . ?
C33 C34 1.509(6) . ?
C34 C29 1.513(6) 2_656 ?
O8 C36 1.403(10) . ?
O9 C37 1.371(10) . ?
O7 C35 1.410(6) . ?

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
N3 Co1 N1 105.10(16) . . ?
N3 Co1 S1 113.23(14) . . ?
N1 Co1 S1 110.22(14) . . ?
N3 Co1 S2 114.70(14) . . ?
N1 Co1 S2 102.79(14) . . ?
S1 Co1 S2 110.10(9) . . ?
Si1 S1 Co1 106.67(10) . . ?
Si2 S2 Co1 103.57(10) . . ?
O2 Si1 O3 112.54(19) . . ?
O2 Si1 O1 106.54(18) . . ?
O3 Si1 O1 105.29(19) . . ?
O2 Si1 S1 106.61(15) . . ?
O3 Si1 S1 112.50(15) . . ?
O1 Si1 S1 113.33(15) . . ?
O4 Si2 O5 105.80(19) . . ?
O4 Si2 O6 105.8(2) . . ?
O5 Si2 O6 110.5(2) . . ?
O4 Si2 S2 115.31(15) . . ?
O5 Si2 S2 113.28(17) . . ?
O6 Si2 S2 105.84(15) . . ?
C1 O1 Si1 132.0(3) . . ?
C5 O2 Si1 134.3(3) . . ?
C9 O3 Si1 133.3(3) . . ?
C13 O4 Si2 132.8(3) . . ?
C17 O5 Si2 135.9(3) . . ?
C21 O6 Si2 132.6(3) . . ?
C27 N1 C25 105.4(4) . . ?
C27 N1 Co1 124.4(3) . . ?
C25 N1 Co1 129.6(3) . . ?
C27 N2 C26 107.5(4) . . ?
C27 N2 C28 125.6(4) . . ?
C26 N2 C28 126.9(4) . . ?
C32 N3 C31 105.0(4) . . ?
C32 N3 Co1 127.3(3) . . ?
C31 N3 Co1 127.4(3) . . ?
C32 N4 C30 106.0(4) . . ?
C32 N4 C33 127.3(4) . . ?
C30 N4 C33 126.7(4) . . ?
O1 C1 C4 106.7(4) . . ?
O1 C1 C2 107.1(4) . . ?
C4 C1 C2 111.8(6) . . ?
O1 C1 C3 111.7(4) . . ?
C4 C1 C3 109.7(5) . . ?
C2 C1 C3 109.9(6) . . ?
O2 C5 C8 106.3(5) . . ?
O2 C5 C7 106.1(4) . . ?
C8 C5 C7 111.5(7) . . ?
O2 C5 C6 111.1(4) . . ?
C8 C5 C6 112.7(7) . . ?
C7 C5 C6 108.9(6) . . ?
O3 C9 C10 105.8(4) . . ?
O3 C9 C12 108.1(4) . . ?
C10 C9 C12 110.6(5) . . ?
O3 C9 C11 110.7(4) . . ?
C10 C9 C11 110.5(4) . . ?
C12 C9 C11 111.0(4) . . ?
O4 C13 C14 110.4(4) . . ?
O4 C13 C15 105.9(4) . . ?
C14 C13 C15 110.5(4) . . ?
O4 C13 C16 108.3(4) . . ?
C14 C13 C16 110.9(4) . . ?
C15 C13 C16 110.6(5) . . ?
O5 C17 C19 109.2(5) . . ?
O5 C17 C18 111.0(5) . . ?
C19 C17 C18 109.3(6) . . ?
O5 C17 C20 105.2(5) . . ?
C19 C17 C20 111.7(6) . . ?
C18 C17 C20 110.4(6) . . ?
O6 C21 C22 106.7(5) . . ?
O6 C21 C23 107.2(5) . . ?
C22 C21 C23 109.4(8) . . ?
O6 C21 C24 113.9(5) . . ?
C22 C21 C24 109.9(6) . . ?
C23 C21 C24 109.5(7) . . ?
C26 C25 N1 110.1(5) . . ?
C25 C26 N2 105.9(4) . . ?
N1 C27 N2 111.1(4) . . ?
N2 C28 C29 111.4(4) . . ?
C34 C29 C28 113.7(4) 2_656 . ?
C31 C30 N4 106.0(5) . . ?
C30 C31 N3 110.9(5) . . ?
N3 C32 N4 112.0(4) . . ?
N4 C33 C34 112.5(4) . . ?
C33 C34 C29 112.1(4) . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O6 0.82 2.06 2.846(6) 159.4 .
O9 H9 O8 0.82 1.93 2.680(7) 151.4 .
O7 H7 S1 0.83(8) 2.45(9) 3.245(5) 162(8) .


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_aplado_13_sq
_database_code_depnum_ccdc_archive 'CCDC 1538062'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;

_audit_creation_date             2016-11-02T00:48:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C30 H65 N3 Ni O6 S2 Si2'
_chemical_formula_weight         742.86

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3711(16)
_cell_length_b                   32.952(5)
_cell_length_c                   9.5370(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.618(9)
_cell_angle_gamma                90
_cell_volume                     4389.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18096
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.97

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 34 0.061
-1 1 -34 0.03
-24 10 6 0.183
-1 -21 -2 0.048
0 25 2 0.028
15 -4 4 0.417
1 0 -37 0.054
-1 0 18 0.065


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_absorpt_correction_T_min  0.8039
_exptl_absorpt_correction_T_max  0.9512

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_number            33287
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             8596
_reflns_number_gt                6267
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8596
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.203

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ni1 Ni 0.32635(3) 0.33791(2) 0.19449(5) 0.02182(16) Uani 1 1 d . . . . .
S1 S 0.16443(7) 0.33657(3) 0.17475(12) 0.0303(2) Uani 1 1 d . . . . .
S2 S 0.44692(7) 0.36669(3) 0.36114(10) 0.0276(2) Uani 1 1 d . . . . .
Si1 Si 0.11807(8) 0.39597(3) 0.12424(12) 0.0275(3) Uani 1 1 d . . . . .
Si2 Si 0.57153(8) 0.37105(3) 0.28611(11) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.1986(2) 0.41848(8) 0.0559(3) 0.0309(6) Uani 1 1 d . . . . .
O2 O 0.0113(2) 0.39783(9) 0.0175(3) 0.0369(7) Uani 1 1 d . . . . .
O3 O 0.1099(3) 0.42353(12) 0.2620(4) 0.0492(9) Uani 1 1 d . . . . .
O4 O 0.6321(2) 0.32891(8) 0.2950(3) 0.0339(7) Uani 1 1 d . . . . .
O5 O 0.6459(2) 0.40433(8) 0.3754(3) 0.0279(6) Uani 1 1 d . . . . .
O6 O 0.5405(2) 0.38216(9) 0.1135(3) 0.0284(6) Uani 1 1 d . . . . .
N1 N 0.3391(3) 0.14111(9) 0.5018(4) 0.0231(6) Uani 1 1 d . . . . .
H1A H 0.297(4) 0.1222(17) 0.477(6) 0.043(14) Uiso 1 1 d . . . . .
H1B H 0.393(3) 0.1348(11) 0.516(4) 0.004(8) Uiso 1 1 d . . . . .
N2 N 0.3484(2) 0.27912(9) 0.1687(4) 0.0265(7) Uani 1 1 d . . . . .
N3 N 0.3189(3) 0.21464(9) 0.1170(3) 0.0267(7) Uani 1 1 d . . . . .
C1 C 0.2169(3) 0.46109(12) 0.0356(5) 0.0352(10) Uani 1 1 d . . . . .
C15 C 0.6741(5) 0.3174(3) 0.5577(7) 0.076(2) Uani 1 1 d . . . . .
H15A H 0.6754 0.3461 0.5753 0.114 Uiso 1 1 calc R U . . .
H15B H 0.7202 0.3042 0.6331 0.114 Uiso 1 1 calc R U . . .
H15C H 0.6114 0.3071 0.5557 0.114 Uiso 1 1 calc R U . . .
C16 C 0.6952(7) 0.2652(2) 0.3723(12) 0.122(4) Uani 1 1 d . . . . .
H16A H 0.6358 0.2536 0.382 0.183 Uiso 1 1 calc R U . . .
H16B H 0.7475 0.2512 0.4349 0.183 Uiso 1 1 calc R U . . .
H16C H 0.7004 0.2625 0.2742 0.183 Uiso 1 1 calc R U . . .
C24 C 0.6996(4) 0.40002(19) 0.0768(6) 0.0522(14) Uani 1 1 d . . . . .
H24A H 0.6978 0.4246 0.1303 0.078 Uiso 1 1 calc R U . . .
H24B H 0.7332 0.4048 0.0026 0.078 Uiso 1 1 calc R U . . .
H24C H 0.7319 0.3793 0.1407 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5472(4) 0.41909(19) -0.0957(5) 0.0553(14) Uani 1 1 d . . . . .
H22A H 0.4826 0.4107 -0.1372 0.083 Uiso 1 1 calc R U . . .
H22B H 0.5804 0.4229 -0.171 0.083 Uiso 1 1 calc R U . . .
H22C H 0.5466 0.4441 -0.0444 0.083 Uiso 1 1 calc R U . . .
C2 C 0.2736(5) 0.47754(19) 0.1794(8) 0.0720(19) Uani 1 1 d . . . . .
H2A H 0.2394 0.4723 0.2526 0.108 Uiso 1 1 calc R U . . .
H2B H 0.2823 0.5063 0.1716 0.108 Uiso 1 1 calc R U . . .
H2C H 0.335 0.4645 0.2048 0.108 Uiso 1 1 calc R U . . .
C3 C 0.1239(5) 0.48428(17) -0.0087(9) 0.073(2) Uani 1 1 d . . . . .
H3A H 0.088 0.4744 -0.1002 0.109 Uiso 1 1 calc R U . . .
H3B H 0.1373 0.5126 -0.0167 0.109 Uiso 1 1 calc R U . . .
H3C H 0.0874 0.4806 0.0626 0.109 Uiso 1 1 calc R U . . .
C4 C 0.2731(8) 0.46326(18) -0.0756(10) 0.104(4) Uani 1 1 d . . . . .
H4A H 0.3318 0.4485 -0.0433 0.156 Uiso 1 1 calc R U . . .
H4B H 0.2871 0.4911 -0.0919 0.156 Uiso 1 1 calc R U . . .
H4C H 0.2368 0.4516 -0.1638 0.156 Uiso 1 1 calc R U . . .
C5 C -0.0347(3) 0.37670(14) -0.1135(5) 0.0351(9) Uani 1 1 d . . . . .
C7 C -0.0883(4) 0.34124(15) -0.0698(7) 0.0491(12) Uani 1 1 d . . . . .
H7A H -0.044 0.3236 -0.0073 0.074 Uiso 1 1 calc R U . . .
H7B H -0.1205 0.3266 -0.1543 0.074 Uiso 1 1 calc R U . . .
H7C H -0.1346 0.3511 -0.0199 0.074 Uiso 1 1 calc R U . . .
C8 C -0.1026(4) 0.40714(16) -0.2021(6) 0.0508(13) Uani 1 1 d . . . . .
H8A H -0.147 0.4164 -0.1479 0.076 Uiso 1 1 calc R U . . .
H8B H -0.1371 0.3945 -0.2898 0.076 Uiso 1 1 calc R U . . .
H8C H -0.0669 0.4298 -0.2249 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0504(3) 0.42347(13) 0.3618(5) 0.0351(9) Uani 1 1 d . . . . .
C10 C 0.0377(4) 0.36227(18) -0.1950(6) 0.0495(12) Uani 1 1 d . . . . .
H10A H 0.0691 0.3853 -0.225 0.074 Uiso 1 1 calc R U . . .
H10B H 0.0055 0.3471 -0.2784 0.074 Uiso 1 1 calc R U . . .
H10C H 0.0842 0.3453 -0.1335 0.074 Uiso 1 1 calc R U . . .
C11B C -0.0326(7) 0.4498(3) 0.2936(10) 0.053(3) Uani 0.591(11) 1 d . . P A 2
H11A H -0.0099 0.4764 0.2767 0.08 Uiso 0.591(11) 1 calc R U P A 2
H11B H -0.0754 0.452 0.3568 0.08 Uiso 0.591(11) 1 calc R U P A 2
H11C H -0.0659 0.4381 0.2036 0.08 Uiso 0.591(11) 1 calc R U P A 2
C12B C 0.1008(6) 0.4379(3) 0.5057(8) 0.038(2) Uani 0.591(11) 1 d . . P A 2
H12A H 0.1526 0.4197 0.5454 0.056 Uiso 0.591(11) 1 calc R U P A 2
H12B H 0.0571 0.4386 0.5677 0.056 Uiso 0.591(11) 1 calc R U P A 2
H12C H 0.1257 0.4646 0.4979 0.056 Uiso 0.591(11) 1 calc R U P A 2
C13 C 0.6984(4) 0.30920(15) 0.4126(6) 0.0466(12) Uani 1 1 d . . . . .
C14 C 0.7977(4) 0.3273(2) 0.4229(8) 0.0660(17) Uani 1 1 d . . . . .
H14A H 0.814 0.325 0.3312 0.099 Uiso 1 1 calc R U . . .
H14B H 0.8441 0.313 0.4947 0.099 Uiso 1 1 calc R U . . .
H14C H 0.7975 0.3555 0.4493 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6338(3) 0.44566(12) 0.4192(5) 0.0335(9) Uani 1 1 d . . . . .
C18 C 0.7327(3) 0.46512(14) 0.4417(5) 0.0395(10) Uani 1 1 d . . . . .
H18A H 0.7771 0.4509 0.5166 0.059 Uiso 1 1 calc R U . . .
H18B H 0.7292 0.493 0.469 0.059 Uiso 1 1 calc R U . . .
H18C H 0.754 0.4636 0.3537 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6037(4) 0.44425(19) 0.5618(6) 0.0576(16) Uani 1 1 d . . . . .
H19A H 0.5413 0.4323 0.547 0.086 Uiso 1 1 calc R U . . .
H19B H 0.6021 0.4713 0.5984 0.086 Uiso 1 1 calc R U . . .
H19C H 0.6489 0.4283 0.63 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5613(3) 0.46822(14) 0.3039(7) 0.0486(13) Uani 1 1 d . . . . .
H20A H 0.58 0.4667 0.2138 0.073 Uiso 1 1 calc R U . . .
H20B H 0.5588 0.4961 0.3316 0.073 Uiso 1 1 calc R U . . .
H20C H 0.4993 0.4561 0.2934 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5981(4) 0.38640(17) 0.0087(5) 0.0426(11) Uani 1 1 d . . . . .
C23 C 0.5989(4) 0.3456(2) -0.0652(7) 0.0630(17) Uani 1 1 d . . . . .
H23A H 0.6348 0.3264 0.0022 0.094 Uiso 1 1 calc R U . . .
H23B H 0.628 0.3485 -0.1455 0.094 Uiso 1 1 calc R U . . .
H23C H 0.5344 0.336 -0.0989 0.094 Uiso 1 1 calc R U . . .
C25 C 0.2834(3) 0.25011(11) 0.1487(4) 0.0250(8) Uani 1 1 d . . . . .
H25 H 0.2205 0.2539 0.1558 0.03 Uiso 1 1 calc R U . . .
C26 C 0.4308(3) 0.26085(13) 0.1485(5) 0.0353(9) Uani 1 1 d . . . . .
H26 H 0.4893 0.2737 0.156 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4126(3) 0.22140(13) 0.1160(5) 0.0376(10) Uani 1 1 d . . . . .
H27 H 0.4557 0.2024 0.0966 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2689(3) 0.17548(11) 0.1048(4) 0.0309(9) Uani 1 1 d . . . . .
H28A H 0.2747 0.162 0.0168 0.037 Uiso 1 1 calc R U . . .
H28B H 0.2014 0.1801 0.0987 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3097(3) 0.14816(11) 0.2334(4) 0.0282(8) Uani 1 1 d . . . . .
H29A H 0.2721 0.1235 0.225 0.034 Uiso 1 1 calc R U . . .
H29B H 0.3748 0.1407 0.2321 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3095(3) 0.16861(11) 0.3760(4) 0.0242(8) Uani 1 1 d . . . . .
H30A H 0.3526 0.1917 0.3888 0.029 Uiso 1 1 calc R U . . .
H30B H 0.2457 0.1787 0.3728 0.029 Uiso 1 1 calc R U . . .
C10A C -0.0283(13) 0.3974(6) 0.332(2) 0.061(5) Uani 0.409(11) 1 d . . P A 1
H10D H -0.0754 0.4075 0.2509 0.092 Uiso 0.409(11) 1 calc R U P A 1
H10E H -0.0555 0.3958 0.4146 0.092 Uiso 0.409(11) 1 calc R U P A 1
H10F H -0.0081 0.3708 0.3099 0.092 Uiso 0.409(11) 1 calc R U P A 1
C11A C 0.0280(9) 0.4694(3) 0.3967(15) 0.045(3) Uani 0.409(11) 1 d . . P A 1
H11D H 0.0866 0.4846 0.4203 0.067 Uiso 0.409(11) 1 calc R U P A 1
H11E H -0.0017 0.4699 0.4769 0.067 Uiso 0.409(11) 1 calc R U P A 1
H11F H -0.0144 0.4812 0.3138 0.067 Uiso 0.409(11) 1 calc R U P A 1
C12A C 0.1286(16) 0.4102(7) 0.4920(15) 0.087(7) Uani 0.409(11) 1 d . . P A 1
H12D H 0.1376 0.3813 0.4884 0.131 Uiso 0.409(11) 1 calc R U P A 1
H12E H 0.1099 0.417 0.5793 0.131 Uiso 0.409(11) 1 calc R U P A 1
H12F H 0.1875 0.4237 0.4902 0.131 Uiso 0.409(11) 1 calc R U P A 1
C10B C 0.0116(8) 0.3786(3) 0.3851(12) 0.046(2) Uani 0.591(11) 1 d . . P A 2
H10G H -0.0273 0.3688 0.2955 0.068 Uiso 0.591(11) 1 calc R U P A 2
H10H H -0.0259 0.3797 0.456 0.068 Uiso 0.591(11) 1 calc R U P A 2
H10I H 0.065 0.3607 0.4176 0.068 Uiso 0.591(11) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni1 N2 1.988(3) . ?
Ni1 N1 2.012(3) 4_565 ?
Ni1 S2 2.2651(10) . ?
Ni1 S1 2.2905(11) . ?
S1 Si1 2.0870(15) . ?
S2 Si2 2.0840(15) . ?
Si1 O3 1.624(3) . ?
Si1 O2 1.631(3) . ?
Si1 O1 1.634(3) . ?
Si2 O5 1.625(3) . ?
Si2 O4 1.630(3) . ?
Si2 O6 1.642(3) . ?
O1 C1 1.450(5) . ?
O2 C5 1.447(5) . ?
O3 C9 1.421(5) . ?
O4 C13 1.444(6) . ?
O5 C17 1.447(5) . ?
O6 C21 1.446(5) . ?
N1 C30 1.483(5) . ?
N1 Ni1 2.012(3) 4_566 ?
N1 H1A 0.86(6) . ?
N1 H1B 0.78(4) . ?
N2 C25 1.319(5) . ?
N2 C26 1.381(5) . ?
N3 C25 1.338(5) . ?
N3 C27 1.368(6) . ?
N3 C28 1.468(5) . ?
C1 C4 1.477(7) . ?
C1 C3 1.511(7) . ?
C1 C2 1.521(8) . ?
C15 C13 1.529(10) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C13 1.498(8) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C24 C21 1.519(7) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C22 C21 1.531(8) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C7 1.512(7) . ?
C5 C8 1.512(7) . ?
C5 C10 1.514(7) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10A 1.396(14) . ?
C9 C12B 1.471(9) . ?
C9 C11B 1.496(9) . ?
C9 C12A 1.530(15) . ?
C9 C11A 1.598(11) . ?
C9 C10B 1.613(10) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11B H11A 0.96 . ?
C11B H11B 0.96 . ?
C11B H11C 0.96 . ?
C12B H12A 0.96 . ?
C12B H12B 0.96 . ?
C12B H12C 0.96 . ?
C13 C14 1.528(8) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C17 C20 1.519(7) . ?
C17 C19 1.522(7) . ?
C17 C18 1.528(6) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C23 1.520(7) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C25 H25 0.93 . ?
C26 C27 1.347(6) . ?
C26 H26 0.93 . ?
C27 H27 0.93 . ?
C28 C29 1.523(5) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.518(5) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C10A H10D 0.96 . ?
C10A H10E 0.96 . ?
C10A H10F 0.96 . ?
C11A H11D 0.96 . ?
C11A H11E 0.96 . ?
C11A H11F 0.96 . ?
C12A H12D 0.96 . ?
C12A H12E 0.96 . ?
C12A H12F 0.96 . ?
C10B H10G 0.96 . ?
C10B H10H 0.96 . ?
C10B H10I 0.96 . ?

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
N2 Ni1 N1 99.82(13) . 4_565 ?
N2 Ni1 S2 112.13(10) . . ?
N1 Ni1 S2 106.15(10) 4_565 . ?
N2 Ni1 S1 99.19(10) . . ?
N1 Ni1 S1 103.92(11) 4_565 . ?
S2 Ni1 S1 131.32(4) . . ?
Si1 S1 Ni1 105.30(5) . . ?
Si2 S2 Ni1 111.42(5) . . ?
O3 Si1 O2 104.33(18) . . ?
O3 Si1 O1 105.18(17) . . ?
O2 Si1 O1 112.61(18) . . ?
O3 Si1 S1 114.68(17) . . ?
O2 Si1 S1 112.45(12) . . ?
O1 Si1 S1 107.47(11) . . ?
O5 Si2 O4 105.71(16) . . ?
O5 Si2 O6 111.38(15) . . ?
O4 Si2 O6 104.94(16) . . ?
O5 Si2 S2 112.26(12) . . ?
O4 Si2 S2 114.47(13) . . ?
O6 Si2 S2 107.88(11) . . ?
C1 O1 Si1 131.4(3) . . ?
C5 O2 Si1 133.8(3) . . ?
C9 O3 Si1 135.3(3) . . ?
C13 O4 Si2 132.1(3) . . ?
C17 O5 Si2 132.7(3) . . ?
C21 O6 Si2 130.5(3) . . ?
C30 N1 Ni1 117.3(2) . 4_566 ?
C30 N1 H1A 100(4) . . ?
Ni1 N1 H1A 107(4) 4_566 . ?
C30 N1 H1B 113(3) . . ?
Ni1 N1 H1B 103(3) 4_566 . ?
H1A N1 H1B 117(5) . . ?
C25 N2 C26 105.4(3) . . ?
C25 N2 Ni1 126.6(3) . . ?
C26 N2 Ni1 127.5(3) . . ?
C25 N3 C27 106.7(3) . . ?
C25 N3 C28 125.5(4) . . ?
C27 N3 C28 127.4(4) . . ?
O1 C1 C4 106.9(4) . . ?
O1 C1 C3 110.5(4) . . ?
C4 C1 C3 111.8(6) . . ?
O1 C1 C2 107.4(4) . . ?
C4 C1 C2 111.3(6) . . ?
C3 C1 C2 108.8(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C7 107.0(4) . . ?
O2 C5 C8 105.5(4) . . ?
C7 C5 C8 111.3(4) . . ?
O2 C5 C10 111.4(4) . . ?
C7 C5 C10 110.8(4) . . ?
C8 C5 C10 110.6(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10A C9 O3 116.8(7) . . ?
O3 C9 C12B 112.5(5) . . ?
O3 C9 C11B 104.6(5) . . ?
C12B C9 C11B 112.7(6) . . ?
C10A C9 C12A 113.2(14) . . ?
O3 C9 C12A 95.8(9) . . ?
C10A C9 C11A 115.6(10) . . ?
O3 C9 C11A 108.7(6) . . ?
C12A C9 C11A 104.4(10) . . ?
O3 C9 C10B 112.1(5) . . ?
C12B C9 C10B 106.1(6) . . ?
C11B C9 C10B 109.0(7) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11B H11A 109.5 . . ?
C9 C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C9 C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C9 C12B H12A 109.5 . . ?
C9 C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C9 C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
O4 C13 C16 105.2(4) . . ?
O4 C13 C14 108.1(5) . . ?
C16 C13 C14 111.5(6) . . ?
O4 C13 C15 111.9(4) . . ?
C16 C13 C15 113.8(7) . . ?
C14 C13 C15 106.3(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C17 C20 111.1(3) . . ?
O5 C17 C19 108.0(4) . . ?
C20 C17 C19 111.8(5) . . ?
O5 C17 C18 105.4(3) . . ?
C20 C17 C18 110.7(4) . . ?
C19 C17 C18 109.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C24 112.4(4) . . ?
O6 C21 C23 107.6(4) . . ?
C24 C21 C23 110.4(5) . . ?
O6 C21 C22 104.7(4) . . ?
C24 C21 C22 109.5(5) . . ?
C23 C21 C22 112.1(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C25 N3 111.7(4) . . ?
N2 C25 H25 124.1 . . ?
N3 C25 H25 124.1 . . ?
C27 C26 N2 109.1(4) . . ?
C27 C26 H26 125.5 . . ?
N2 C26 H26 125.5 . . ?
C26 C27 N3 107.1(4) . . ?
C26 C27 H27 126.5 . . ?
N3 C27 H27 126.5 . . ?
N3 C28 C29 111.5(3) . . ?
N3 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N3 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108 . . ?
C30 C29 C28 112.2(3) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N1 C30 C29 113.1(3) . . ?
N1 C30 H30A 109 . . ?
C29 C30 H30A 109 . . ?
N1 C30 H30B 109 . . ?
C29 C30 H30B 109 . . ?
H30A C30 H30B 107.8 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C10B H10G 109.5 . . ?
C9 C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
C9 C10B H10I 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Si1 O1 C1 -39.8(4) . . . . ?
O2 Si1 O1 C1 73.2(4) . . . . ?
S1 Si1 O1 C1 -162.5(3) . . . . ?
O3 Si1 O2 C5 -171.2(4) . . . . ?
O1 Si1 O2 C5 75.3(4) . . . . ?
S1 Si1 O2 C5 -46.3(4) . . . . ?
O2 Si1 O3 C9 55.8(5) . . . . ?
O1 Si1 O3 C9 174.5(5) . . . . ?
S1 Si1 O3 C9 -67.7(5) . . . . ?
O5 Si2 O4 C13 43.6(4) . . . . ?
O6 Si2 O4 C13 161.4(4) . . . . ?
S2 Si2 O4 C13 -80.5(4) . . . . ?
O4 Si2 O5 C17 -172.7(3) . . . . ?
O6 Si2 O5 C17 73.9(4) . . . . ?
S2 Si2 O5 C17 -47.2(4) . . . . ?
O5 Si2 O6 C21 60.1(4) . . . . ?
O4 Si2 O6 C21 -53.8(4) . . . . ?
S2 Si2 O6 C21 -176.2(3) . . . . ?
Si1 O1 C1 C4 -159.9(6) . . . . ?
Si1 O1 C1 C3 -38.0(6) . . . . ?
Si1 O1 C1 C2 80.6(5) . . . . ?
Si1 O2 C5 C7 95.1(5) . . . . ?
Si1 O2 C5 C8 -146.3(4) . . . . ?
Si1 O2 C5 C10 -26.2(6) . . . . ?
Si1 O3 C9 C10A -9.2(14) . . . . ?
Si1 O3 C9 C12B 147.7(5) . . . . ?
Si1 O3 C9 C11B -89.7(7) . . . . ?
Si1 O3 C9 C12A 110.5(10) . . . . ?
Si1 O3 C9 C11A -142.2(6) . . . . ?
Si1 O3 C9 C10B 28.3(8) . . . . ?
Si2 O4 C13 C16 155.6(6) . . . . ?
Si2 O4 C13 C14 -85.2(6) . . . . ?
Si2 O4 C13 C15 31.6(6) . . . . ?
Si2 O5 C17 C20 -37.1(5) . . . . ?
Si2 O5 C17 C19 85.8(5) . . . . ?
Si2 O5 C17 C18 -157.0(3) . . . . ?
Si2 O6 C21 C24 -28.5(6) . . . . ?
Si2 O6 C21 C23 93.2(5) . . . . ?
Si2 O6 C21 C22 -147.4(3) . . . . ?
C26 N2 C25 N3 0.0(4) . . . . ?
Ni1 N2 C25 N3 172.1(2) . . . . ?
C27 N3 C25 N2 -0.3(4) . . . . ?
C28 N3 C25 N2 172.6(3) . . . . ?
C25 N2 C26 C27 0.3(5) . . . . ?
Ni1 N2 C26 C27 -171.7(3) . . . . ?
N2 C26 C27 N3 -0.5(5) . . . . ?
C25 N3 C27 C26 0.5(5) . . . . ?
C28 N3 C27 C26 -172.2(4) . . . . ?
C25 N3 C28 C29 -106.6(4) . . . . ?
C27 N3 C28 C29 64.9(5) . . . . ?
N3 C28 C29 C30 54.8(5) . . . . ?
Ni1 N1 C30 C29 -172.6(3) 4_566 . . . ?
C28 C29 C30 N1 173.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.86(6) 2.21(6) 2.947(4) 144(5) 4_566
N1 H1B O6 0.78(4) 2.18(4) 2.941(5) 165(4) 4_566



