# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h5jlt
_database_code_depnum_ccdc_archive 'CCDC 2299226'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H126 N24 Ni6 O27 Si3'
_chemical_formula_sum            'C156 H126 N24 Ni6 O27 Si3'
_chemical_formula_weight         3205.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.483(2)
_cell_length_b                   34.483(2)
_cell_length_c                   30.6132(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31525(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            157497
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         0.953
_diffrn_ambient_temperature      295.7
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11191
_reflns_number_total             16088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         16088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+75.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C20(H20), C21(H21), C46(H46), C17(H17), C42(H42), C11(H11),
 C14(H14), C44(H44), C49(H49), C13(H13), C3(H3), C18(H18), C10(H10), C40(H40),
 C32(H32), C52(H52), C39(H39), C35(H35), C36(H36), C4(H4), C50(H50), C31(H31),
 C28(H28), C27(H27), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60077(2) 0.08142(2) 0.51633(2) 0.03328(9) Uani 1 1 d . . . . .
Ni2 Ni 0.13635(2) -0.08570(2) 0.55637(2) 0.03538(9) Uani 1 1 d . . . . .
Si1 Si 0.39868(2) 0.12847(2) 0.61957(2) 0.03253(15) Uani 1 1 d . . . . .
O2 O 0.52857(6) 0.05486(6) 0.51876(6) 0.0426(4) Uani 1 1 d . . . . .
O6 O 0.18856(6) -0.05729(6) 0.60227(6) 0.0440(4) Uani 1 1 d . . . . .
O3 O 0.57458(6) 0.10019(7) 0.56829(6) 0.0531(5) Uani 1 1 d . . . . .
O4 O 0.45971(6) 0.21903(6) 0.82504(6) 0.0443(4) Uani 1 1 d . . . . .
N2 N 0.60150(7) -0.02283(8) 0.59174(7) 0.0413(5) Uani 1 1 d . . . . .
C19 C 0.33903(8) 0.08493(8) 0.60827(8) 0.0341(5) Uani 1 1 d . . . . .
N3 N 0.74986(7) -0.09844(7) 0.57263(7) 0.0397(5) Uani 1 1 d . . . . .
O7 O 0.18465(6) -0.01654(6) 0.54958(6) 0.0485(5) Uani 1 1 d . . . . .
N1 N 0.59433(7) 0.02668(7) 0.55258(6) 0.0358(5) Uani 1 1 d . . . . .
N6 N 0.62482(7) -0.07690(7) 0.72996(7) 0.0392(5) Uani 1 1 d . . . . .
N4 N 0.71265(7) -0.06844(7) 0.60110(7) 0.0411(5) Uani 1 1 d . . . . .
O5 O 0.39567(6) 0.15898(7) 0.84115(6) 0.0508(5) Uani 1 1 d . . . . .
C7 C 0.45776(8) 0.06639(9) 0.55347(9) 0.0426(6) Uani 1 1 d . . . . .
H7 H 0.4503 0.0467 0.5292 0.051 Uiso 1 1 calc R U . . .
C6 C 0.42644(8) 0.07671(9) 0.56984(9) 0.0416(6) Uani 1 1 d . . . . .
H6 H 0.3978 0.0640 0.5565 0.050 Uiso 1 1 calc R U . . .
C20 C 0.32145(8) 0.04347(8) 0.62830(8) 0.0385(6) Uani 1 1 d . . . . .
H20 H 0.3399 0.0380 0.6474 0.046 Uiso 1 1 calc R U . . .
C9 C 0.41678(9) 0.17195(8) 0.76612(8) 0.0388(6) Uani 1 1 d . . . . .
C5 C 0.43601(8) 0.10524(8) 0.60526(8) 0.0356(5) Uani 1 1 d . . . . .
N7 N 0.09163(7) -0.07227(7) 0.58554(7) 0.0414(5) Uani 1 1 d . . . . .
C21 C 0.27787(8) 0.00987(8) 0.62134(8) 0.0384(6) Uani 1 1 d . . . . .
H21 H 0.2664 -0.0179 0.6362 0.046 Uiso 1 1 calc R U . . .
C46 C 0.66867(8) -0.07362(8) 0.66598(8) 0.0385(6) Uani 1 1 d . . . . .
H46 H 0.6853 -0.0832 0.6831 0.046 Uiso 1 1 calc R U . . .
C30 C 0.62266(8) 0.01928(9) 0.57531(8) 0.0383(6) Uani 1 1 d . . . . .
C45 C 0.67816(9) -0.06382(9) 0.62211(8) 0.0396(6) Uani 1 1 d . . . . .
C15 C 0.20525(8) -0.02081(8) 0.58125(9) 0.0389(6) Uani 1 1 d . . . . .
C17 C 0.26751(9) 0.05832(9) 0.57269(10) 0.0516(7) Uani 1 1 d . . . . .
H17 H 0.2490 0.0637 0.5535 0.062 Uiso 1 1 calc R U . . .
C38 C 0.61705(8) -0.11288(8) 0.75463(8) 0.0356(5) Uani 1 1 d . . . . .
C42 C 0.61112(9) -0.05329(9) 0.66030(8) 0.0409(6) Uani 1 1 d . . . . .
H42 H 0.5878 -0.0502 0.6732 0.049 Uiso 1 1 calc R U . . .
C11 C 0.37046(9) 0.12378(9) 0.70875(9) 0.0426(6) Uani 1 1 d . . . . .
H11 H 0.3424 0.0996 0.6996 0.051 Uiso 1 1 calc R U . . .
C2 C 0.49932(8) 0.08442(9) 0.57204(8) 0.0382(6) Uani 1 1 d . . . . .
C1 C 0.53606(8) 0.07895(9) 0.55201(8) 0.0388(6) Uani 1 1 d . . . . .
C14 C 0.45099(9) 0.19447(9) 0.73649(9) 0.0474(7) Uani 1 1 d . . . . .
H14 H 0.4787 0.2190 0.7458 0.057 Uiso 1 1 calc R U . . .
C41 C 0.63433(8) -0.06917(8) 0.68434(8) 0.0370(5) Uani 1 1 d . . . . .
C44 C 0.65530(9) -0.04792(9) 0.59744(8) 0.0428(6) Uani 1 1 d . . . . .
H44 H 0.6621 -0.0412 0.5674 0.051 Uiso 1 1 calc R U . . .
N8 N 0.04616(8) -0.04743(8) 0.59999(9) 0.0524(6) Uani 1 1 d . . . . .
C16 C 0.25075(8) 0.01677(8) 0.59246(8) 0.0374(5) Uani 1 1 d . . . . .
C49 C 0.03765(11) -0.08026(10) 0.63036(11) 0.0585(8) Uani 1 1 d . . . . .
H49 H 0.0161 -0.0903 0.6532 0.070 Uiso 1 1 calc R U . . .
C8 C 0.42422(9) 0.18439(9) 0.81323(9) 0.0420(6) Uani 1 1 d . . . . .
C43 C 0.62287(8) -0.04197(9) 0.61680(8) 0.0391(6) Uani 1 1 d . . . . .
C48 C 0.07904(9) -0.04397(9) 0.57308(10) 0.0437(6) Uani 1 1 d . . . . .
C13 C 0.44492(9) 0.18129(9) 0.69313(9) 0.0461(6) Uani 1 1 d . . . . .
H13 H 0.4687 0.1971 0.6730 0.055 Uiso 1 1 calc R U . . .
C3 C 0.50829(10) 0.11040(11) 0.60916(10) 0.0554(8) Uani 1 1 d . . . . .
H3 H 0.5362 0.1214 0.6236 0.066 Uiso 1 1 calc R U . . .
C18 C 0.31100(9) 0.09206(9) 0.58070(10) 0.0497(7) Uani 1 1 d . . . . .
H18 H 0.3219 0.1205 0.5672 0.060 Uiso 1 1 calc R U . . .
C10 C 0.37654(9) 0.13707(9) 0.75220(9) 0.0441(6) Uani 1 1 d . . . . .
H10 H 0.3527 0.1219 0.7724 0.053 Uiso 1 1 calc R U . . .
C34 C 0.71793(9) -0.10507(9) 0.60028(10) 0.0469(7) Uani 1 1 d . . . . .
C37 C 0.61798(12) -0.15283(10) 0.73838(10) 0.0569(8) Uani 1 1 d . . . . .
H37A H 0.6054 -0.1600 0.7088 0.085 Uiso 1 1 calc R U . . .
H37B H 0.6002 -0.1782 0.7578 0.085 Uiso 1 1 calc R U . . .
H37C H 0.6490 -0.1467 0.7377 0.085 Uiso 1 1 calc R U . . .
C40 C 0.61088(11) -0.06585(9) 0.79657(9) 0.0528(7) Uani 1 1 d . . . . .
H40 H 0.6062 -0.0528 0.8219 0.063 Uiso 1 1 calc R U . . .
C32 C 0.55373(9) -0.01290(10) 0.55397(9) 0.0473(7) Uani 1 1 d . . . . .
H32 H 0.5270 -0.0178 0.5400 0.057 Uiso 1 1 calc R U . . .
C52 C -0.02351(10) -0.04649(9) 0.59791(12) 0.0575(8) Uani 1 1 d . . . . .
H52 H -0.0395 -0.0783 0.5981 0.069 Uiso 1 1 calc R U . . .
C39 C 0.62081(11) -0.04708(10) 0.75727(9) 0.0532(7) Uani 1 1 d . . . . .
H39 H 0.6245 -0.0188 0.7494 0.064 Uiso 1 1 calc R U . . .
C35 C 0.74351(10) -0.03762(10) 0.57290(10) 0.0548(8) Uani 1 1 d . . . . .
H35 H 0.7480 -0.0087 0.5666 0.066 Uiso 1 1 calc R U . . .
C36 C 0.76595(10) -0.05626(10) 0.55600(10) 0.0519(7) Uani 1 1 d . . . . .
H36 H 0.7896 -0.0423 0.5354 0.062 Uiso 1 1 calc R U . . .
C4 C 0.47699(9) 0.12059(11) 0.62550(10) 0.0516(7) Uani 1 1 d . . . . .
H4 H 0.4838 0.1385 0.6511 0.062 Uiso 1 1 calc R U . . .
C50 C 0.06590(10) -0.09496(10) 0.62115(10) 0.0510(7) Uani 1 1 d . . . . .
H50 H 0.0680 -0.1177 0.6368 0.061 Uiso 1 1 calc R U . . .
C31 C 0.55765(9) -0.04346(11) 0.57804(11) 0.0563(8) Uani 1 1 d . . . . .
H31 H 0.5348 -0.0732 0.5843 0.068 Uiso 1 1 calc R U . . .
C29 C 0.67015(10) 0.05179(11) 0.58458(12) 0.0663(9) Uani 1 1 d . . . . .
H29A H 0.6759 0.0516 0.6159 0.099 Uiso 1 1 calc R U . . .
H29B H 0.6768 0.0818 0.5758 0.099 Uiso 1 1 calc R U . . .
H29C H 0.6893 0.0435 0.5682 0.099 Uiso 1 1 calc R U . . .
C51 C 0.02291(10) -0.02286(10) 0.59776(12) 0.0553(8) Uani 1 1 d . . . . .
C33 C 0.69156(16) -0.14573(13) 0.62725(18) 0.1100(19) Uani 1 1 d . . . . .
H33A H 0.6955 -0.1701 0.6160 0.165 Uiso 1 1 calc R U . . .
H33B H 0.6598 -0.1545 0.6260 0.165 Uiso 1 1 calc R U . . .
H33C H 0.7020 -0.1394 0.6576 0.165 Uiso 1 1 calc R U . . .
N5 N 0.60834(7) -0.10707(7) 0.79522(7) 0.0393(5) Uani 1 1 d . . . . .
O8 O 0.45900(6) 0.33345(6) 0.53197(6) 0.0442(4) Uani 1 1 d . . . . .
O1 O 0.60060(7) 0.13192(7) 0.47650(8) 0.0637(6) Uani 1 1 d . . . . .
H1A H 0.5854 0.1245 0.5007 0.076 Uiso 1 1 d R U . . .
H1B H 0.6278 0.1563 0.4759 0.076 Uiso 1 1 d R U . . .
C12 C 0.40484(8) 0.14540(8) 0.67845(8) 0.0354(5) Uani 1 1 d . . . . .
C26 C 0.41808(9) 0.18057(8) 0.58658(9) 0.0400(6) Uani 1 1 d . . . . .
C23 C 0.45180(11) 0.26260(9) 0.54219(10) 0.0545(7) Uani 1 1 d . . . . .
C28 C 0.42315(12) 0.25205(11) 0.57666(12) 0.0705(10) Uani 1 1 d . . . . .
H28 H 0.4144 0.2728 0.5860 0.085 Uiso 1 1 calc R U . . .
C27 C 0.40668(12) 0.21152(12) 0.59816(13) 0.0718(11) Uani 1 1 d . . . . .
H27 H 0.3867 0.2051 0.6219 0.086 Uiso 1 1 calc R U . . .
C47 C 0.09655(11) -0.01371(11) 0.53464(11) 0.0641(9) Uani 1 1 d . . . . .
H47A H 0.1211 0.0156 0.5439 0.096 Uiso 1 1 calc R U . . .
H47B H 0.0725 -0.0101 0.5219 0.096 Uiso 1 1 calc R U . . .
H47C H 0.1076 -0.0267 0.5128 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4649(2) 0.23230(14) 0.53173(17) 0.127(2) Uani 1 1 d . . . . .
H24 H 0.4856 0.2390 0.5085 0.152 Uiso 1 1 calc R U . . .
C22 C 0.47085(12) 0.30707(11) 0.51925(11) 0.0636(9) Uani 1 1 d . . . . .
O9 O 0.49771(16) 0.31439(11) 0.48896(13) 0.158(2) Uani 1 1 d . . . . .
C25 C 0.44911(18) 0.19239(13) 0.55379(15) 0.1081(19) Uani 1 1 d . . . . .
H25 H 0.4599 0.1727 0.5462 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.1826(17) . ?
Ni1 O3 2.0857(18) . ?
Ni1 N1 2.103(2) . ?
Ni1 N5 2.058(2) 9_654 ?
Ni1 O8 2.0587(18) 2_655 ?
Ni1 O1 2.128(2) . ?
Ni1 H1A 1.8739 . ?
Ni2 O6 2.1006(18) . ?
Ni2 O4 2.0908(18) 8_544 ?
Ni2 N3 2.040(2) 2_545 ?
Ni2 O7 2.1291(18) . ?
Ni2 O5 2.1367(19) 8_544 ?
Ni2 N7 2.026(2) . ?
Si1 C19 1.875(2) . ?
Si1 C5 1.877(2) . ?
Si1 C12 1.874(3) . ?
Si1 C26 1.869(3) . ?
O2 C1 1.256(3) . ?
O6 C15 1.267(3) . ?
O3 C1 1.255(3) . ?
O4 Ni2 2.0908(18) 6 ?
O4 C8 1.262(3) . ?
N2 C30 1.354(3) . ?
N2 C43 1.433(3) . ?
N2 C31 1.376(3) . ?
C19 C20 1.386(3) . ?
C19 C18 1.394(4) . ?
N3 Ni2 2.040(2) 3_655 ?
N3 C34 1.315(3) . ?
N3 C36 1.370(3) . ?
O7 C15 1.253(3) . ?
N1 C30 1.324(3) . ?
N1 C32 1.383(3) . ?
N6 C38 1.360(3) . ?
N6 C41 1.429(3) . ?
N6 C39 1.385(3) . ?
N4 C45 1.430(3) . ?
N4 C34 1.363(3) . ?
N4 C35 1.370(3) . ?
O5 Ni2 2.1364(19) 6 ?
O5 C8 1.267(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.389(3) . ?
C7 C2 1.369(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C9 C14 1.379(4) . ?
C9 C8 1.490(4) . ?
C9 C10 1.373(4) . ?
C5 C4 1.383(4) . ?
N7 C48 1.308(3) . ?
N7 C50 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C16 1.391(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.384(4) . ?
C46 C41 1.387(3) . ?
C30 C29 1.478(4) . ?
C45 C44 1.387(4) . ?
C15 C16 1.492(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(4) . ?
C17 C18 1.385(4) . ?
C38 C37 1.480(4) . ?
C38 N5 1.317(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(3) . ?
C42 C43 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(4) . ?
C11 C12 1.392(3) . ?
C2 C1 1.502(3) . ?
C2 C3 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.369(4) . ?
N8 C49 1.379(4) . ?
N8 C48 1.358(4) . ?
N8 C51 1.430(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.334(4) . ?
C48 C47 1.486(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C34 C33 1.483(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.327(4) . ?
C40 N5 1.380(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.347(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.369(4) 3 ?
C52 C51 1.386(4) . ?
C39 H39 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.333(4) . ?
C36 H36 0.9500 . ?
C4 H4 0.9500 . ?
C50 H50 0.9500 . ?
C31 H31 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C51 C52 1.369(4) 2 ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N5 Ni1 2.057(2) 5_545 ?
O8 Ni1 2.0588(17) 3_665 ?
O8 C22 1.232(4) . ?
O1 H1A 0.8695 . ?
O1 H1B 0.8921 . ?
C26 C27 1.356(4) . ?
C26 C25 1.372(4) . ?
C23 C28 1.365(4) . ?
C23 C24 1.367(5) . ?
C23 C22 1.506(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.377(5) . ?
C22 O9 1.244(4) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 H1A 68.0 . . ?
O3 Ni1 O2 61.57(7) . . ?
O3 Ni1 N1 90.48(8) . . ?
O3 Ni1 O1 90.24(9) . . ?
O3 Ni1 H1A 67.0 . . ?
N1 Ni1 O2 91.08(7) . . ?
N1 Ni1 O1 173.85(8) . . ?
N1 Ni1 H1A 154.4 . . ?
N5 Ni1 O2 110.71(8) 9_654 . ?
N5 Ni1 O3 172.26(8) 9_654 . ?
N5 Ni1 N1 90.10(8) 9_654 . ?
N5 Ni1 O8 92.92(8) 9_654 2_655 ?
N5 Ni1 O1 88.37(9) 9_654 . ?
N5 Ni1 H1A 110.5 9_654 . ?
O8 Ni1 O2 155.01(7) 2_655 . ?
O8 Ni1 O3 94.66(7) 2_655 . ?
O8 Ni1 N1 97.10(8) 2_655 . ?
O8 Ni1 O1 88.92(8) 2_655 . ?
O8 Ni1 H1A 96.8 2_655 . ?
O1 Ni1 O2 83.90(8) . . ?
O1 Ni1 H1A 24.0 . . ?
O6 Ni2 O7 62.28(7) . . ?
O6 Ni2 O5 95.12(8) . 8_544 ?
O4 Ni2 O6 149.83(7) 8_544 . ?
O4 Ni2 O7 94.12(7) 8_544 . ?
O4 Ni2 O5 62.67(7) 8_544 8_544 ?
N3 Ni2 O6 106.18(8) 2_545 . ?
N3 Ni2 O4 96.29(8) 2_545 8_544 ?
N3 Ni2 O7 168.40(8) 2_545 . ?
N3 Ni2 O5 94.60(8) 2_545 8_544 ?
O7 Ni2 O5 85.67(8) . 8_544 ?
N7 Ni2 O6 99.88(8) . . ?
N7 Ni2 O4 99.73(8) . 8_544 ?
N7 Ni2 N3 90.64(9) . 2_545 ?
N7 Ni2 O7 92.61(8) . . ?
N7 Ni2 O5 162.06(8) . 8_544 ?
C19 Si1 C5 109.09(11) . . ?
C12 Si1 C19 109.57(11) . . ?
C12 Si1 C5 111.25(11) . . ?
C26 Si1 C19 113.08(12) . . ?
C26 Si1 C5 106.98(11) . . ?
C26 Si1 C12 106.86(11) . . ?
C1 O2 Ni1 86.32(14) . . ?
C15 O6 Ni2 88.91(15) . . ?
C1 O3 Ni1 90.70(15) . . ?
C8 O4 Ni2 88.85(15) . 6 ?
C30 N2 C43 124.6(2) . . ?
C30 N2 C31 107.7(2) . . ?
C31 N2 C43 127.6(2) . . ?
C20 C19 Si1 118.88(18) . . ?
C20 C19 C18 117.7(2) . . ?
C18 C19 Si1 123.37(19) . . ?
C34 N3 Ni2 132.08(18) . 3_655 ?
C34 N3 C36 106.5(2) . . ?
C36 N3 Ni2 121.33(17) . 3_655 ?
C15 O7 Ni2 87.98(15) . . ?
C30 N1 Ni1 133.89(18) . . ?
C30 N1 C32 105.9(2) . . ?
C32 N1 Ni1 120.16(16) . . ?
C38 N6 C41 129.4(2) . . ?
C38 N6 C39 107.2(2) . . ?
C39 N6 C41 123.4(2) . . ?
C34 N4 C45 128.0(2) . . ?
C34 N4 C35 107.2(2) . . ?
C35 N4 C45 124.3(2) . . ?
C8 O5 Ni2 86.72(16) . 6 ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.0 . . ?
C14 C9 C8 119.9(2) . . ?
C10 C9 C14 119.6(2) . . ?
C10 C9 C8 120.4(2) . . ?
C6 C5 Si1 120.92(18) . . ?
C4 C5 Si1 121.30(19) . . ?
C4 C5 C6 117.2(2) . . ?
C48 N7 Ni2 128.08(19) . . ?
C48 N7 C50 107.2(2) . . ?
C50 N7 Ni2 124.56(18) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C16 119.8(2) . . ?
C16 C21 H21 120.1 . . ?
C45 C46 H46 120.8 . . ?
C45 C46 C41 118.5(2) . . ?
C41 C46 H46 120.8 . . ?
N2 C30 C29 122.7(2) . . ?
N1 C30 N2 110.4(2) . . ?
N1 C30 C29 126.8(2) . . ?
C46 C45 N4 121.2(2) . . ?
C46 C45 C44 120.9(2) . . ?
C44 C45 N4 117.9(2) . . ?
O6 C15 C16 120.3(2) . . ?
O7 C15 O6 120.5(2) . . ?
O7 C15 C16 119.2(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.5(2) . . ?
N6 C38 C37 125.2(2) . . ?
N5 C38 N6 109.9(2) . . ?
N5 C38 C37 124.8(2) . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.4(2) . . ?
C43 C42 H42 120.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C7 C2 C1 122.1(2) . . ?
C7 C2 C3 118.7(2) . . ?
C3 C2 C1 119.2(2) . . ?
O2 C1 C2 120.4(2) . . ?
O3 C1 O2 121.0(2) . . ?
O3 C1 C2 118.5(2) . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C46 C41 N6 120.3(2) . . ?
C42 C41 N6 117.9(2) . . ?
C42 C41 C46 121.5(2) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.5(2) . . ?
C43 C44 H44 120.3 . . ?
C49 N8 C51 124.5(3) . . ?
C48 N8 C49 107.9(2) . . ?
C48 N8 C51 127.6(3) . . ?
C21 C16 C15 120.2(2) . . ?
C17 C16 C21 119.0(2) . . ?
C17 C16 C15 120.7(2) . . ?
N8 C49 H49 127.1 . . ?
C50 C49 N8 105.9(3) . . ?
C50 C49 H49 127.1 . . ?
O4 C8 O5 120.8(2) . . ?
O4 C8 C9 119.7(2) . . ?
O5 C8 C9 119.4(2) . . ?
C42 C43 N2 119.8(2) . . ?
C44 C43 N2 119.0(2) . . ?
C44 C43 C42 121.2(2) . . ?
N7 C48 N8 109.4(2) . . ?
N7 C48 C47 125.8(3) . . ?
N8 C48 C47 124.8(2) . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N3 C34 N4 109.8(2) . . ?
N3 C34 C33 126.0(3) . . ?
N4 C34 C33 124.2(3) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C40 H40 125.0 . . ?
C39 C40 N5 110.1(2) . . ?
N5 C40 H40 125.0 . . ?
N1 C32 H32 125.0 . . ?
C31 C32 N1 109.9(2) . . ?
C31 C32 H32 125.0 . . ?
C51 C52 H52 120.8 3 . ?
C51 C52 H52 120.8 . . ?
C51 C52 C51 118.4(3) 3 . ?
N6 C39 H39 126.8 . . ?
C40 C39 N6 106.4(2) . . ?
C40 C39 H39 126.8 . . ?
N4 C35 H35 126.8 . . ?
C36 C35 N4 106.5(2) . . ?
C36 C35 H35 126.8 . . ?
N3 C36 H36 125.0 . . ?
C35 C36 N3 110.1(2) . . ?
C35 C36 H36 125.0 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N7 C50 H50 125.1 . . ?
C49 C50 N7 109.7(3) . . ?
C49 C50 H50 125.1 . . ?
N2 C31 H31 127.0 . . ?
C32 C31 N2 106.0(3) . . ?
C32 C31 H31 127.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C51 N8 119.9(3) 2 . ?
C52 C51 N8 118.4(3) . . ?
C52 C51 C52 121.6(3) 2 . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 N5 Ni1 134.64(17) . 5_545 ?
C38 N5 C40 106.4(2) . . ?
C40 N5 Ni1 118.29(17) . 5_545 ?
C22 O8 Ni1 131.96(19) . 3_665 ?
Ni1 O1 H1A 61.4 . . ?
Ni1 O1 H1B 110.5 . . ?
H1A O1 H1B 119.3 . . ?
C11 C12 Si1 122.72(19) . . ?
C13 C12 Si1 119.70(19) . . ?
C13 C12 C11 117.6(2) . . ?
C27 C26 Si1 120.7(2) . . ?
C27 C26 C25 116.6(3) . . ?
C25 C26 Si1 122.1(2) . . ?
C28 C23 C24 116.7(3) . . ?
C28 C23 C22 121.4(3) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C28 H28 119.5 . . ?
C23 C28 C27 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C26 C27 C28 122.4(3) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
O8 C22 C23 117.9(3) . . ?
O8 C22 O9 125.0(3) . . ?
O9 C22 C23 117.1(3) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?

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 O2 C1 O3 -6.1(3) . . . . ?
Ni1 O2 C1 C2 171.3(2) . . . . ?
Ni1 O3 C1 O2 6.4(3) . . . . ?
Ni1 O3 C1 C2 -171.1(2) . . . . ?
Ni1 N1 C30 N2 -178.23(17) . . . . ?
Ni1 N1 C30 C29 5.1(4) . . . . ?
Ni1 N1 C32 C31 178.5(2) . . . . ?
Ni1 O8 C22 C23 171.9(2) 3_665 . . . ?
Ni1 O8 C22 O9 -7.6(6) 3_665 . . . ?
Ni2 O6 C15 O7 5.9(3) . . . . ?
Ni2 O6 C15 C16 -170.9(2) . . . . ?
Ni2 O4 C8 O5 10.0(3) 6 . . . ?
Ni2 O4 C8 C9 -167.0(2) 6 . . . ?
Ni2 N3 C34 N4 176.83(18) 3_655 . . . ?
Ni2 N3 C34 C33 -2.5(5) 3_655 . . . ?
Ni2 N3 C36 C35 -177.2(2) 3_655 . . . ?
Ni2 O7 C15 O6 -5.9(3) . . . . ?
Ni2 O7 C15 C16 171.0(2) . . . . ?
Ni2 O5 C8 O4 -9.8(2) 6 . . . ?
Ni2 O5 C8 C9 167.2(2) 6 . . . ?
Ni2 N7 C48 N8 175.71(18) . . . . ?
Ni2 N7 C48 C47 -2.3(4) . . . . ?
Ni2 N7 C50 C49 -175.4(2) . . . . ?
Si1 C19 C20 C21 -179.8(2) . . . . ?
Si1 C19 C18 C17 178.4(2) . . . . ?
Si1 C5 C4 C3 -166.8(3) . . . . ?
Si1 C26 C27 C28 174.9(3) . . . . ?
Si1 C26 C25 C24 -176.0(5) . . . . ?
O6 C15 C16 C21 9.8(4) . . . . ?
O6 C15 C16 C17 -173.5(3) . . . . ?
C19 Si1 C5 C6 35.9(2) . . . . ?
C19 Si1 C5 C4 -153.2(2) . . . . ?
C19 Si1 C12 C11 7.2(2) . . . . ?
C19 Si1 C12 C13 -172.0(2) . . . . ?
C19 Si1 C26 C27 78.7(3) . . . . ?
C19 Si1 C26 C25 -110.6(4) . . . . ?
C19 C20 C21 C16 2.0(4) . . . . ?
O7 C15 C16 C21 -167.1(3) . . . . ?
O7 C15 C16 C17 9.7(4) . . . . ?
N1 C32 C31 N2 -0.4(4) . . . . ?
N6 C38 N5 Ni1 170.06(18) . . . 5_545 ?
N6 C38 N5 C40 -0.3(3) . . . . ?
N4 C45 C44 C43 -178.3(2) . . . . ?
N4 C35 C36 N3 0.4(4) . . . . ?
C7 C6 C5 Si1 166.9(2) . . . . ?
C7 C6 C5 C4 -4.3(4) . . . . ?
C7 C2 C1 O2 -4.8(4) . . . . ?
C7 C2 C1 O3 172.7(3) . . . . ?
C7 C2 C3 C4 -4.5(5) . . . . ?
C6 C7 C2 C1 -172.0(3) . . . . ?
C6 C7 C2 C3 4.6(4) . . . . ?
C6 C5 C4 C3 4.4(4) . . . . ?
C20 C19 C18 C17 -1.9(4) . . . . ?
C20 C21 C16 C15 173.7(2) . . . . ?
C20 C21 C16 C17 -3.1(4) . . . . ?
C9 C14 C13 C12 -0.3(4) . . . . ?
C5 Si1 C19 C20 56.6(2) . . . . ?
C5 Si1 C19 C18 -123.7(2) . . . . ?
C5 Si1 C12 C11 -113.5(2) . . . . ?
C5 Si1 C12 C13 67.3(2) . . . . ?
C5 Si1 C26 C27 -161.2(3) . . . . ?
C5 Si1 C26 C25 9.5(4) . . . . ?
C46 C45 C44 C43 -0.2(4) . . . . ?
C30 N2 C43 C42 114.8(3) . . . . ?
C30 N2 C43 C44 -63.9(4) . . . . ?
C30 N2 C31 C32 -0.4(3) . . . . ?
C30 N1 C32 C31 1.1(3) . . . . ?
C45 N4 C34 N3 171.2(2) . . . . ?
C45 N4 C34 C33 -9.5(5) . . . . ?
C45 N4 C35 C36 -172.1(3) . . . . ?
C45 C46 C41 N6 -177.0(2) . . . . ?
C45 C46 C41 C42 -3.0(4) . . . . ?
C45 C44 C43 N2 176.0(2) . . . . ?
C45 C44 C43 C42 -2.6(4) . . . . ?
C38 N6 C41 C46 -52.4(4) . . . . ?
C38 N6 C41 C42 133.4(3) . . . . ?
C38 N6 C39 C40 -0.1(3) . . . . ?
C2 C7 C6 C5 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C1 C2 C3 C4 172.2(3) . . . . ?
C14 C9 C8 O4 9.0(4) . . . . ?
C14 C9 C8 O5 -168.0(3) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C14 C13 C12 Si1 -179.2(2) . . . . ?
C14 C13 C12 C11 1.6(4) . . . . ?
C41 N6 C38 C37 1.5(4) . . . . ?
C41 N6 C38 N5 -178.2(2) . . . . ?
C41 N6 C39 C40 178.5(3) . . . . ?
C41 C46 C45 N4 -179.0(2) . . . . ?
C41 C46 C45 C44 2.9(4) . . . . ?
C41 C42 C43 N2 -176.1(2) . . . . ?
C41 C42 C43 C44 2.5(4) . . . . ?
N8 C49 C50 N7 -0.4(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C49 N8 C48 N7 -0.9(3) . . . . ?
C49 N8 C48 C47 177.1(3) . . . . ?
C49 N8 C51 C52 126.3(4) . . . 2 ?
C49 N8 C51 C52 -50.2(5) . . . . ?
C8 C9 C14 C13 176.4(3) . . . . ?
C8 C9 C10 C11 -176.3(2) . . . . ?
C43 N2 C30 N1 178.0(2) . . . . ?
C43 N2 C30 C29 -5.1(4) . . . . ?
C43 N2 C31 C32 -177.2(3) . . . . ?
C43 C42 C41 N6 174.5(2) . . . . ?
C43 C42 C41 C46 0.3(4) . . . . ?
C48 N7 C50 C49 -0.1(4) . . . . ?
C48 N8 C49 C50 0.8(4) . . . . ?
C48 N8 C51 C52 -55.3(5) . . . 2 ?
C48 N8 C51 C52 128.2(3) . . . . ?
C3 C2 C1 O2 178.7(3) . . . . ?
C3 C2 C1 O3 -3.8(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C18 C17 C16 C21 1.7(4) . . . . ?
C18 C17 C16 C15 -175.1(3) . . . . ?
C10 C9 C14 C13 -1.3(4) . . . . ?
C10 C9 C8 O4 -173.4(2) . . . . ?
C10 C9 C8 O5 9.6(4) . . . . ?
C10 C11 C12 Si1 179.3(2) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C34 N3 C36 C35 -0.9(4) . . . . ?
C34 N4 C45 C46 53.4(4) . . . . ?
C34 N4 C45 C44 -128.5(3) . . . . ?
C34 N4 C35 C36 0.3(4) . . . . ?
C37 C38 N5 Ni1 -9.7(4) . . . 5_545 ?
C37 C38 N5 C40 180.0(3) . . . . ?
C32 N1 C30 N2 -1.4(3) . . . . ?
C32 N1 C30 C29 -178.1(3) . . . . ?
C39 N6 C38 C37 -180.0(3) . . . . ?
C39 N6 C38 N5 0.3(3) . . . . ?
C39 N6 C41 C46 129.3(3) . . . . ?
C39 N6 C41 C42 -44.9(4) . . . . ?
C39 C40 N5 Ni1 -172.0(2) . . . 5_545 ?
C39 C40 N5 C38 0.2(4) . . . . ?
C35 N4 C45 C46 -135.8(3) . . . . ?
C35 N4 C45 C44 42.4(4) . . . . ?
C35 N4 C34 N3 -0.9(3) . . . . ?
C35 N4 C34 C33 178.4(4) . . . . ?
C36 N3 C34 N4 1.1(3) . . . . ?
C36 N3 C34 C33 -178.2(4) . . . . ?
C50 N7 C48 N8 0.7(3) . . . . ?
C50 N7 C48 C47 -177.4(3) . . . . ?
C31 N2 C30 N1 1.1(3) . . . . ?
C31 N2 C30 C29 178.0(3) . . . . ?
C31 N2 C43 C42 -68.9(4) . . . . ?
C31 N2 C43 C44 112.4(3) . . . . ?
C51 N8 C49 C50 179.5(3) . . . . ?
C51 N8 C48 N7 -179.5(3) . . . . ?
C51 N8 C48 C47 -1.5(5) . . . . ?
C51 C52 C51 N8 177.1(2) 3 . . . ?
C51 C52 C51 C52 0.7(7) 3 . . 2 ?
N5 C40 C39 N6 -0.1(4) . . . . ?
C12 Si1 C19 C20 -65.4(2) . . . . ?
C12 Si1 C19 C18 114.3(2) . . . . ?
C12 Si1 C5 C6 156.9(2) . . . . ?
C12 Si1 C5 C4 -32.3(3) . . . . ?
C12 Si1 C26 C27 -41.9(3) . . . . ?
C12 Si1 C26 C25 128.7(4) . . . . ?
C12 C11 C10 C9 0.0(4) . . . . ?
C26 Si1 C19 C20 175.49(19) . . . . ?
C26 Si1 C19 C18 -4.8(3) . . . . ?
C26 Si1 C5 C6 -86.7(2) . . . . ?
C26 Si1 C5 C4 84.1(3) . . . . ?
C26 Si1 C12 C11 130.0(2) . . . . ?
C26 Si1 C12 C13 -49.2(2) . . . . ?
C23 C28 C27 C26 0.4(6) . . . . ?
C23 C24 C25 C26 2.2(10) . . . . ?
C28 C23 C24 C25 1.9(8) . . . . ?
C28 C23 C22 O8 -1.5(5) . . . . ?
C28 C23 C22 O9 178.0(4) . . . . ?
C27 C26 C25 C24 -4.9(7) . . . . ?
C24 C23 C28 C27 -3.2(7) . . . . ?
C24 C23 C22 O8 -176.5(4) . . . . ?
C24 C23 C22 O9 3.0(7) . . . . ?
C22 C23 C28 C27 -178.4(4) . . . . ?
C22 C23 C24 C25 177.2(5) . . . . ?
C25 C26 C27 C28 3.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2h5jpx
_database_code_depnum_ccdc_archive 'CCDC 2299229'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 N6 O8 Si Zn2'
_chemical_formula_sum            'C46 H34 N6 O8 Si Zn2'
_chemical_formula_weight         957.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6438(10)
_cell_length_b                   21.2362(17)
_cell_length_c                   18.2740(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.269(2)
_cell_angle_gamma                90
_cell_volume                     4755.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39811
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_temperature      295.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5896
_reflns_number_total             10846
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+1.4902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C31(H31), C32(H32), C3(H3), C44(H44), C17(H17), C6(H6), C46(H46),
 C20(H20), C7(H7), C24(H24), C25(H25), C28(H28), C40(H40), C42(H42), C4(H4),
 C39(H39), C21(H21), C35(H35), C27(H27), C11(H11), C10(H10), C36(H36), C13(H13),
  C14(H14)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.35837(4) 0.68214(2) 0.14274(3) 0.03191(16) Uani 1 1 d . . . . .
Zn1 Zn 0.31369(4) 0.58761(2) -0.09612(3) 0.03102(16) Uani 1 1 d . . . . .
Si1 Si 0.76303(10) 0.90757(6) 0.03744(7) 0.0292(3) Uani 1 1 d . . . . .
O2 O 0.3976(3) 0.66662(15) 0.04508(18) 0.0431(8) Uani 1 1 d . . . . .
O1 O 0.4174(3) 0.65924(15) -0.07076(18) 0.0402(8) Uani 1 1 d . . . . .
N1 N 0.3285(3) 0.52854(18) -0.0079(2) 0.0334(9) Uani 1 1 d . . . . .
C18 C 0.9132(4) 0.8040(2) 0.0700(3) 0.0440(13) Uani 1 1 d . . . . .
H18 H 0.8521 0.7789 0.0672 0.053 Uiso 1 1 calc R . . . .
C1 C 0.4365(4) 0.6863(2) -0.0068(3) 0.0320(11) Uani 1 1 d . . . . .
N4 N 0.0124(3) 0.36079(19) 0.1613(2) 0.0369(10) Uani 1 1 d . . . . .
C26 C 0.7492(3) 0.9494(2) -0.0546(2) 0.0289(10) Uani 1 1 d . . . . .
C5 C 0.6549(4) 0.8463(2) 0.0242(2) 0.0324(11) Uani 1 1 d . . . . .
N6 N 0.3645(3) 0.25824(17) 0.2103(2) 0.0349(9) Uani 1 1 d . . . . .
C19 C 0.8987(4) 0.8679(2) 0.0590(2) 0.0320(10) Uani 1 1 d . . . . .
C31 C 0.4106(4) 0.4777(2) 0.0966(3) 0.0368(11) Uani 1 1 d . . . . .
H31 H 0.4622 0.4651 0.1397 0.044 Uiso 1 1 calc R . . . .
N2 N 0.3077(3) 0.45180(18) 0.0683(2) 0.0347(9) Uani 1 1 d . . . . .
C32 C 0.4212(4) 0.5245(2) 0.0497(2) 0.0339(11) Uani 1 1 d . . . . .
H32 H 0.4821 0.5503 0.0553 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2616(4) 0.4844(2) 0.0044(3) 0.0368(11) Uani 1 1 d . . . . .
C3 C 0.5801(4) 0.7542(2) 0.0737(3) 0.0455(13) Uani 1 1 d . . . . .
H3 H 0.5799 0.7280 0.1144 0.055 Uiso 1 1 calc R . . . .
C38 C 0.4678(4) 0.2639(2) 0.2525(3) 0.0350(11) Uani 1 1 d . . . . .
C44 C 0.1589(4) 0.4067(2) 0.1148(3) 0.0367(11) Uani 1 1 d . . . . .
H44 H 0.1152 0.4415 0.0979 0.044 Uiso 1 1 calc R . . . .
C45 C 0.1217(3) 0.3575(2) 0.1511(2) 0.0348(11) Uani 1 1 d . . . . .
C2 C 0.5099(3) 0.7421(2) 0.0040(2) 0.0301(10) Uani 1 1 d . . . . .
C43 C 0.2641(4) 0.4024(2) 0.1044(3) 0.0345(11) Uani 1 1 d . . . . .
C34 C -0.0812(4) 0.3699(2) 0.1073(3) 0.0347(11) Uani 1 1 d . . . . .
C17 C 1.0148(4) 0.7757(2) 0.0851(3) 0.0452(13) Uani 1 1 d . . . . .
H17 H 1.0213 0.7327 0.0946 0.054 Uiso 1 1 calc R . . . .
C41 C 0.2936(4) 0.3075(2) 0.1743(3) 0.0360(11) Uani 1 1 d . . . . .
C23 C 0.7187(4) 0.9953(2) -0.2037(3) 0.0369(11) Uani 1 1 d . . . . .
C6 C 0.5843(4) 0.8333(2) -0.0448(3) 0.0403(12) Uani 1 1 d . . . . .
H6 H 0.5842 0.8595 -0.0856 0.048 Uiso 1 1 calc R . . . .
C46 C 0.1868(4) 0.3077(2) 0.1824(3) 0.0362(11) Uani 1 1 d . . . . .
H46 H 0.1607 0.2756 0.2079 0.043 Uiso 1 1 calc R . . . .
C20 C 0.9950(4) 0.9032(2) 0.0609(3) 0.0448(13) Uani 1 1 d . . . . .
H20 H 0.9893 0.9465 0.0534 0.054 Uiso 1 1 calc R . . . .
C7 C 0.5131(4) 0.7817(2) -0.0552(3) 0.0426(12) Uani 1 1 d . . . . .
H7 H 0.4672 0.7742 -0.1026 0.051 Uiso 1 1 calc R . . . .
C16 C 1.1073(4) 0.8116(3) 0.0860(3) 0.0433(13) Uani 1 1 d . . . . .
C24 C 0.6568(4) 1.0185(2) -0.1564(3) 0.0451(13) Uani 1 1 d . . . . .
H24 H 0.6046 1.0494 -0.1739 0.054 Uiso 1 1 calc R . . . .
C25 C 0.6729(4) 0.9956(2) -0.0829(3) 0.0423(12) Uani 1 1 d . . . . .
H25 H 0.6311 1.0119 -0.0520 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7959(4) 0.9509(2) -0.1760(3) 0.0448(13) Uani 1 1 d . . . . .
H28 H 0.8393 0.9357 -0.2064 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4224(4) 0.1654(2) 0.2522(3) 0.0435(13) Uani 1 1 d . . . . .
H40 H 0.4271 0.1223 0.2614 0.052 Uiso 1 1 calc R . . . .
C42 C 0.3309(4) 0.3529(2) 0.1329(2) 0.0372(12) Uani 1 1 d . . . . .
H42 H 0.4004 0.3499 0.1245 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6507(4) 0.8051(3) 0.0833(3) 0.0495(14) Uani 1 1 d . . . . .
H4 H 0.6969 0.8122 0.1307 0.059 Uiso 1 1 calc R . . . .
C39 C 0.3364(4) 0.1945(2) 0.2121(3) 0.0461(13) Uani 1 1 d . . . . .
H39 H 0.2695 0.1764 0.1891 0.055 Uiso 1 1 calc R . . . .
C21 C 1.0964(4) 0.8755(3) 0.0735(3) 0.0492(14) Uani 1 1 d . . . . .
H21 H 1.1575 0.9000 0.0736 0.059 Uiso 1 1 calc R . . . .
C35 C -0.0145(4) 0.3604(3) 0.2308(3) 0.0523(14) Uani 1 1 d . . . . .
H35 H 0.0330 0.3552 0.2781 0.063 Uiso 1 1 calc R . . . .
C27 C 0.8105(4) 0.9280(2) -0.1035(3) 0.0416(12) Uani 1 1 d . . . . .
H27 H 0.8632 0.8973 -0.0867 0.050 Uiso 1 1 calc R . . . .
C29 C 0.1494(4) 0.4705(3) -0.0434(3) 0.0616(17) Uani 1 1 d . . . . .
H29A H 0.0960 0.4892 -0.0208 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.1385 0.4257 -0.0468 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.1420 0.4876 -0.0930 0.092 Uiso 1 1 calc GR . . . .
O8 O 0.6486(2) 1.06479(16) -0.30648(17) 0.0422(8) Uani 1 1 d . . . . .
O3 O 0.6550(3) 1.10329(16) 0.30784(19) 0.0477(9) Uani 1 1 d . . . . .
N3 N -0.1639(3) 0.3751(2) 0.1389(2) 0.0390(10) Uani 1 1 d . . . . .
N5 N 0.5062(3) 0.20862(18) 0.2791(2) 0.0357(9) Uani 1 1 d . . . . .
C12 C 0.7551(4) 0.9591(2) 0.1184(2) 0.0339(11) Uani 1 1 d . . . . .
O6 O 1.2259(3) 0.7277(2) 0.1316(2) 0.0639(11) Uani 1 1 d . . . . .
O5 O 1.2892(3) 0.8059(2) 0.0745(3) 0.0805(13) Uani 1 1 d . . . . .
O4 O 0.8199(4) 1.0692(2) 0.3709(2) 0.0742(13) Uani 1 1 d . . . . .
C11 C 0.8485(4) 0.9804(3) 0.1706(3) 0.0481(14) Uani 1 1 d . . . . .
H11 H 0.9165 0.9711 0.1624 0.058 Uiso 1 1 calc R . . . .
C8 C 0.7419(5) 1.0713(2) 0.3153(3) 0.0451(13) Uani 1 1 d . . . . .
C9 C 0.7450(4) 1.0311(2) 0.2471(3) 0.0389(12) Uani 1 1 d . . . . .
C15 C 1.2175(5) 0.7804(3) 0.0979(3) 0.0536(15) Uani 1 1 d . . . . .
C10 C 0.8438(4) 1.0146(3) 0.2334(3) 0.0505(14) Uani 1 1 d . . . . .
H10 H 0.9082 1.0268 0.2673 0.061 Uiso 1 1 calc R . . . .
C36 C -0.1209(4) 0.3691(3) 0.2159(3) 0.0540(15) Uani 1 1 d . . . . .
H36 H -0.1614 0.3709 0.2521 0.065 Uiso 1 1 calc R . . . .
C22 C 0.7030(5) 1.0161(3) -0.2834(3) 0.0545(15) Uani 1 1 d . . . . .
C13 C 0.6573(4) 0.9761(3) 0.1337(3) 0.0551(15) Uani 1 1 d . . . . .
H13 H 0.5924 0.9625 0.1014 0.066 Uiso 1 1 calc R . . . .
C33 C -0.0889(4) 0.3652(3) 0.0261(3) 0.0558(15) Uani 1 1 d . . . . .
H33A H -0.0705 0.4051 0.0077 0.084 Uiso 1 1 calc GR . . . .
H33B H -0.1620 0.3540 0.0001 0.084 Uiso 1 1 calc GR . . . .
H33C H -0.0391 0.3336 0.0173 0.084 Uiso 1 1 calc GR . . . .
O7 O 0.7503(6) 0.9872(3) -0.3239(2) 0.133(3) Uani 1 1 d . . . . .
C37 C 0.5273(4) 0.3246(3) 0.2700(4) 0.0653(18) Uani 1 1 d . . . . .
H37A H 0.5669 0.3330 0.2325 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.5774 0.3220 0.3188 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.4760 0.3579 0.2700 0.098 Uiso 1 1 calc GR . . . .
C14 C 0.6528(4) 1.0131(3) 0.1958(3) 0.0544(15) Uani 1 1 d . . . . .
H14 H 0.5853 1.0257 0.2023 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O2 1.994(3) . ?
Zn2 O3 1.930(3) 2_645 ?
Zn2 N5 2.021(4) 2_655 ?
Zn2 O6 1.902(4) 1_455 ?
Zn1 O1 1.987(3) . ?
Zn1 N1 2.015(4) . ?
Zn1 O8 2.012(3) 2_644 ?
Zn1 N3 2.023(4) 3_565 ?
Si1 C26 1.871(4) . ?
Si1 C5 1.860(5) . ?
Si1 C19 1.864(5) . ?
Si1 C12 1.863(4) . ?
O2 C1 1.242(5) . ?
O1 C1 1.271(5) . ?
N1 C32 1.370(6) . ?
N1 C30 1.320(6) . ?
C18 C19 1.377(6) . ?
C18 C17 1.384(7) . ?
C1 C2 1.488(6) . ?
N4 C45 1.441(5) . ?
N4 C34 1.355(5) . ?
N4 C35 1.394(6) . ?
C26 C25 1.384(6) . ?
C26 C27 1.396(6) . ?
C5 C6 1.382(6) . ?
C5 C4 1.401(7) . ?
N6 C38 1.348(6) . ?
N6 C41 1.428(6) . ?
N6 C39 1.402(6) . ?
C19 C20 1.423(6) . ?
C31 N2 1.390(6) . ?
C31 C32 1.340(6) . ?
N2 C30 1.359(5) . ?
N2 C43 1.421(5) . ?
C30 C29 1.500(7) . ?
C3 C2 1.386(6) . ?
C3 C4 1.385(7) . ?
C38 N5 1.316(6) . ?
C38 C37 1.488(7) . ?
C44 C45 1.381(6) . ?
C44 C43 1.392(6) . ?
C45 C46 1.374(6) . ?
C2 C7 1.379(6) . ?
C43 C42 1.369(6) . ?
C34 N3 1.317(5) . ?
C34 C33 1.467(6) . ?
C17 C16 1.392(7) . ?
C41 C46 1.394(6) . ?
C41 C42 1.379(6) . ?
C23 C24 1.391(6) . ?
C23 C28 1.363(7) . ?
C23 C22 1.488(7) . ?
C6 C7 1.400(6) . ?
C20 C21 1.377(7) . ?
C16 C21 1.379(7) . ?
C16 C15 1.510(8) . ?
C24 C25 1.396(7) . ?
C28 C27 1.378(6) . ?
C40 C39 1.307(7) . ?
C40 N5 1.397(6) . ?
C35 C36 1.318(7) . ?
O8 Zn1 2.012(3) 2_654 ?
O8 C22 1.256(6) . ?
O3 Zn2 1.930(3) 2_655 ?
O3 C8 1.270(6) . ?
N3 Zn1 2.023(4) 3_565 ?
N3 C36 1.385(6) . ?
N5 Zn2 2.021(4) 2_645 ?
C12 C11 1.398(6) . ?
C12 C13 1.381(6) . ?
O6 Zn2 1.902(4) 1_655 ?
O6 C15 1.267(7) . ?
O5 C15 1.220(7) . ?
O4 C8 1.231(6) . ?
C11 C10 1.371(7) . ?
C8 C9 1.520(7) . ?
C9 C10 1.378(7) . ?
C9 C14 1.358(7) . ?
C22 O7 1.225(6) . ?
C13 C14 1.393(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn2 N5 108.93(14) . 2_655 ?
O3 Zn2 O2 110.19(14) 2_645 . ?
O3 Zn2 N5 93.85(15) 2_645 2_655 ?
O6 Zn2 O2 113.28(16) 1_455 . ?
O6 Zn2 O3 108.39(17) 1_455 2_645 ?
O6 Zn2 N5 120.29(17) 1_455 2_655 ?
O1 Zn1 N1 111.34(14) . . ?
O1 Zn1 O8 95.99(13) . 2_644 ?
O1 Zn1 N3 106.97(15) . 3_565 ?
N1 Zn1 N3 116.49(15) . 3_565 ?
O8 Zn1 N1 124.21(14) 2_644 . ?
O8 Zn1 N3 98.97(14) 2_644 3_565 ?
C5 Si1 C26 108.20(19) . . ?
C5 Si1 C19 108.7(2) . . ?
C5 Si1 C12 109.42(19) . . ?
C19 Si1 C26 106.37(19) . . ?
C12 Si1 C26 115.1(2) . . ?
C12 Si1 C19 108.9(2) . . ?
C1 O2 Zn2 149.3(3) . . ?
C1 O1 Zn1 121.7(3) . . ?
C32 N1 Zn1 123.2(3) . . ?
C30 N1 Zn1 129.9(3) . . ?
C30 N1 C32 106.7(4) . . ?
C19 C18 C17 122.8(5) . . ?
O2 C1 O1 121.9(4) . . ?
O2 C1 C2 121.2(4) . . ?
O1 C1 C2 116.8(4) . . ?
C34 N4 C45 127.3(4) . . ?
C34 N4 C35 107.4(4) . . ?
C35 N4 C45 125.1(4) . . ?
C25 C26 Si1 125.1(3) . . ?
C25 C26 C27 115.9(4) . . ?
C27 C26 Si1 118.6(3) . . ?
C6 C5 Si1 123.2(3) . . ?
C6 C5 C4 116.2(4) . . ?
C4 C5 Si1 120.2(3) . . ?
C38 N6 C41 127.5(4) . . ?
C38 N6 C39 106.7(4) . . ?
C39 N6 C41 125.7(4) . . ?
C18 C19 Si1 124.0(4) . . ?
C18 C19 C20 115.7(4) . . ?
C20 C19 Si1 120.3(3) . . ?
C32 C31 N2 106.7(4) . . ?
C31 N2 C43 123.7(4) . . ?
C30 N2 C31 106.4(4) . . ?
C30 N2 C43 129.9(4) . . ?
C31 C32 N1 109.7(4) . . ?
N1 C30 N2 110.5(4) . . ?
N1 C30 C29 126.5(4) . . ?
N2 C30 C29 122.9(4) . . ?
C4 C3 C2 120.6(4) . . ?
N6 C38 C37 124.5(4) . . ?
N5 C38 N6 110.5(4) . . ?
N5 C38 C37 124.9(4) . . ?
C45 C44 C43 117.8(4) . . ?
C44 C45 N4 118.5(4) . . ?
C46 C45 N4 118.6(4) . . ?
C46 C45 C44 122.8(4) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 121.4(4) . . ?
C7 C2 C3 118.1(4) . . ?
C44 C43 N2 120.6(4) . . ?
C42 C43 N2 118.1(4) . . ?
C42 C43 C44 121.2(4) . . ?
N4 C34 C33 123.7(4) . . ?
N3 C34 N4 109.8(4) . . ?
N3 C34 C33 125.9(4) . . ?
C18 C17 C16 120.0(5) . . ?
C46 C41 N6 118.0(4) . . ?
C42 C41 N6 120.2(4) . . ?
C42 C41 C46 121.8(4) . . ?
C24 C23 C22 122.9(5) . . ?
C28 C23 C24 118.4(4) . . ?
C28 C23 C22 118.7(5) . . ?
C5 C6 C7 121.9(4) . . ?
C45 C46 C41 117.0(4) . . ?
C21 C20 C19 122.4(5) . . ?
C2 C7 C6 120.9(4) . . ?
C17 C16 C15 120.3(5) . . ?
C21 C16 C17 119.2(5) . . ?
C21 C16 C15 120.5(5) . . ?
C23 C24 C25 120.3(5) . . ?
C26 C25 C24 122.0(4) . . ?
C23 C28 C27 121.0(5) . . ?
C39 C40 N5 109.9(4) . . ?
C43 C42 C41 118.9(4) . . ?
C3 C4 C5 122.3(5) . . ?
C40 C39 N6 106.8(4) . . ?
C20 C21 C16 119.9(5) . . ?
C36 C35 N4 106.1(4) . . ?
C28 C27 C26 122.5(5) . . ?
C22 O8 Zn1 105.4(3) . 2_654 ?
C8 O3 Zn2 126.0(3) . 2_655 ?
C34 N3 Zn1 129.3(3) . 3_565 ?
C34 N3 C36 106.4(4) . . ?
C36 N3 Zn1 121.6(3) . 3_565 ?
C38 N5 Zn2 132.9(3) . 2_645 ?
C38 N5 C40 106.1(4) . . ?
C40 N5 Zn2 120.2(3) . 2_645 ?
C11 C12 Si1 122.0(3) . . ?
C13 C12 Si1 122.7(4) . . ?
C13 C12 C11 115.2(4) . . ?
C15 O6 Zn2 117.8(4) . 1_655 ?
C10 C11 C12 122.6(4) . . ?
O3 C8 C9 114.1(5) . . ?
O4 C8 O3 127.2(5) . . ?
O4 C8 C9 118.7(5) . . ?
C10 C9 C8 119.9(5) . . ?
C14 C9 C8 122.2(5) . . ?
C14 C9 C10 117.8(4) . . ?
O6 C15 C16 114.9(5) . . ?
O5 C15 C16 119.5(6) . . ?
O5 C15 O6 125.5(6) . . ?
C11 C10 C9 120.9(5) . . ?
C35 C36 N3 110.3(4) . . ?
O8 C22 C23 120.2(5) . . ?
O7 C22 C23 118.4(5) . . ?
O7 C22 O8 121.2(5) . . ?
C12 C13 C14 122.0(5) . . ?
C9 C14 C13 121.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h5jnw
_database_code_depnum_ccdc_archive 'CCDC 2299228'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu2 N6 O9 Si'
_chemical_formula_sum            'C46 H36 Cu2 N6 O9 Si'
_chemical_formula_weight         971.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.7234(11)
_cell_length_b                   18.1139(17)
_cell_length_c                   19.9945(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.154(2)
_cell_angle_gamma                90
_cell_volume                     4581.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.73
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.816
_exptl_transmission_factor_min   0.816
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43409
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4508
_reflns_number_total             8027
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+19.6129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cu1-H9A \\sim Cu1-H9B
 with sigma of 0.02
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C34(H34), C38(H38), C36(H36), C40(H40), C39(H39),
 C43(H43), C44(H44)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2853(7) 0.6611(4) 0.4478(4) 0.0477(19) Uani 1 1 d . . . A 1
C2 C 0.2786(6) 0.7374(4) 0.4734(3) 0.0427(17) Uani 1 1 d . . . A 1
C3 C 0.3663(6) 0.7840(4) 0.4742(4) 0.055(2) Uani 1 1 d . . . A 1
H3 H 0.4270 0.7682 0.4563 0.066 Uiso 1 1 calc R . . A 1
C4 C 0.3624(6) 0.8531(4) 0.5017(4) 0.058(2) Uani 1 1 d . . . A 1
H4 H 0.4212 0.8836 0.5016 0.069 Uiso 1 1 calc R . . A 1
C5 C 0.2745(6) 0.8795(4) 0.5295(3) 0.0415(17) Uani 1 1 d . . . A 1
C6 C 0.1858(6) 0.8324(4) 0.5264(4) 0.052(2) Uani 1 1 d . . . A 1
H6 H 0.1247 0.8484 0.5437 0.063 Uiso 1 1 calc R . . A 1
C7 C 0.1884(6) 0.7636(4) 0.4984(4) 0.0481(19) Uani 1 1 d . . . A 1
H7 H 0.1284 0.7340 0.4960 0.058 Uiso 1 1 calc R . . A 1
C8 C 0.3594(6) 0.9678(4) 0.6556(3) 0.0467(18) Uani 1 1 d . . . A 1
C9 C 0.3328(6) 1.0062(4) 0.7112(4) 0.051(2) Uani 1 1 d . . . A 1
H9 H 0.2686 1.0313 0.7084 0.062 Uiso 1 1 calc R . . A 1
C10 C 0.3991(6) 1.0085(4) 0.7712(4) 0.053(2) Uani 1 1 d . . . A 1
H10 H 0.3788 1.0343 0.8079 0.063 Uiso 1 1 calc R . . A 1
C11 C 0.4952(6) 0.9723(4) 0.7760(4) 0.0469(18) Uani 1 1 d . . . A 1
C12 C 0.5219(6) 0.9320(4) 0.7217(4) 0.059(2) Uani 1 1 d . . . A 1
H12 H 0.5859 0.9068 0.7244 0.071 Uiso 1 1 calc R . . A 1
C13 C 0.4532(6) 0.9291(4) 0.6630(4) 0.059(2) Uani 1 1 d . . . A 1
H13 H 0.4710 0.9002 0.6275 0.071 Uiso 1 1 calc R . . A 1
C14 C 0.5707(7) 0.9785(4) 0.8387(4) 0.054(2) Uani 1 1 d . . . A 1
C15 C 0.1364(6) 0.9854(4) 0.6015(3) 0.0453(18) Uani 1 1 d . . . A 1
C16 C 0.1061(6) 0.9466(4) 0.6562(4) 0.063(2) Uani 1 1 d . . . A 1
H16 H 0.1414 0.9032 0.6694 0.076 Uiso 1 1 calc R . . A 1
C17 C 0.0250(6) 0.9708(5) 0.6916(4) 0.065(2) Uani 1 1 d . . . A 1
H17 H 0.0077 0.9448 0.7290 0.078 Uiso 1 1 calc R . . A 1
C18 C -0.0298(6) 1.0335(5) 0.6708(4) 0.058(2) Uani 1 1 d . . . A 1
C19 C -0.0094(6) 1.0680(5) 0.6114(4) 0.067(2) Uani 1 1 d . . . A 1
H19 H -0.0509 1.1073 0.5943 0.080 Uiso 1 1 calc R . . A 1
C20 C 0.0740(6) 1.0426(5) 0.5779(4) 0.060(2) Uani 1 1 d . . . A 1
H20 H 0.0875 1.0656 0.5381 0.072 Uiso 1 1 calc R . . A 1
C21 C -0.0981(7) 1.0703(6) 0.7165(6) 0.074(3) Uani 1 1 d . . . A 1
C22 C 0.3022(6) 1.0483(4) 0.5227(4) 0.0458(18) Uani 1 1 d . . . A 1
C23 C 0.2907(6) 1.0447(4) 0.4532(4) 0.062(2) Uani 1 1 d . . . A 1
H23 H 0.2751 0.9996 0.4322 0.075 Uiso 1 1 calc R . . A 1
C24 C 0.3020(7) 1.1067(5) 0.4143(4) 0.067(2) Uani 1 1 d . . . A 1
H24 H 0.2936 1.1025 0.3677 0.080 Uiso 1 1 calc R . . A 1
C25 C 0.3253(6) 1.1745(4) 0.4432(4) 0.052(2) Uani 1 1 d . . . A 1
C26 C 0.3361(7) 1.1797(4) 0.5121(5) 0.068(2) Uani 1 1 d . . . A 1
H26 H 0.3518 1.2249 0.5328 0.082 Uiso 1 1 calc R . . A 1
C27 C 0.3238(7) 1.1176(4) 0.5505(4) 0.063(2) Uani 1 1 d . . . A 1
H27 H 0.3301 1.1224 0.5971 0.075 Uiso 1 1 calc R . . A 1
C28 C 0.3366(7) 1.2406(6) 0.4005(6) 0.068(3) Uani 1 1 d . . . A 1
C29 C 0.3833(7) 0.5152(5) 0.5478(4) 0.069(2) Uani 1 1 d . . . A 1
H29 H 0.4225 0.5551 0.5350 0.082 Uiso 1 1 calc R . . A 1
C30 C 0.4069(7) 0.4752(5) 0.6039(4) 0.068(2) Uani 1 1 d . . . A 1
H30 H 0.4642 0.4813 0.6364 0.082 Uiso 1 1 calc R . . A 1
C31 C 0.2614(6) 0.4321(4) 0.5463(4) 0.0479(19) Uani 1 1 d . . . A 1
C32 C 0.1673(7) 0.3857(5) 0.5251(4) 0.078(3) Uani 1 1 d . . . A 1
H32A H 0.1842 0.3348 0.5338 0.118 Uiso 1 1 calc GR . . A 1
H32B H 0.1468 0.3925 0.4779 0.118 Uiso 1 1 calc GR . . A 1
H32C H 0.1101 0.4000 0.5500 0.118 Uiso 1 1 calc GR . . A 1
C35 C 0.2519(5) 0.2793(4) 0.7210(4) 0.0448(18) Uani 1 1 d . . . A 1
C34 C 0.2457(5) 0.3409(4) 0.6802(3) 0.0406(17) Uani 1 1 d . . . A 1
H34 H 0.1840 0.3687 0.6749 0.049 Uiso 1 1 calc R . . A 1
C33 C 0.3314(5) 0.3612(4) 0.6471(4) 0.0452(18) Uani 1 1 d . . . A 1
C38 C 0.4241(5) 0.3212(4) 0.6561(4) 0.0477(19) Uani 1 1 d . . . A 1
H38 H 0.4807 0.3339 0.6326 0.057 Uiso 1 1 calc R . . A 1
C37 C 0.4323(5) 0.2628(4) 0.6998(4) 0.0465(19) Uani 1 1 d . . . A 1
C36 C 0.3464(5) 0.2399(4) 0.7324(4) 0.0497(19) Uani 1 1 d . . . A 1
H36 H 0.3519 0.1993 0.7610 0.060 Uiso 1 1 calc R . . A 1
C40 C 0.0724(6) 0.2147(5) 0.8330(4) 0.061(2) Uani 1 1 d . . . A 1
H40 H 0.0539 0.1973 0.8739 0.074 Uiso 1 1 calc R . . A 1
C39 C 0.1696(6) 0.2343(5) 0.8205(4) 0.063(2) Uani 1 1 d . . . A 1
H39 H 0.2303 0.2331 0.8508 0.076 Uiso 1 1 calc R . . A 1
C41 C 0.0611(5) 0.2501(4) 0.7283(4) 0.0468(19) Uani 1 1 d . . . A 1
C42 C 0.0184(6) 0.2670(5) 0.6580(4) 0.065(2) Uani 1 1 d . . . A 1
H42A H 0.0061 0.3191 0.6534 0.098 Uiso 1 1 calc GR . . A 1
H42B H -0.0469 0.2409 0.6471 0.098 Uiso 1 1 calc GR . . A 1
H42C H 0.0684 0.2518 0.6280 0.098 Uiso 1 1 calc GR . . A 1
C43 C 0.5390(6) 0.1497(5) 0.7081(5) 0.074(3) Uani 1 1 d . . . A 1
H43 H 0.4852 0.1162 0.6954 0.089 Uiso 1 1 calc R . . A 1
C44 C 0.6422(6) 0.1336(4) 0.7252(5) 0.076(3) Uani 1 1 d . . . A 1
H44 H 0.6718 0.0866 0.7260 0.091 Uiso 1 1 calc R . . A 1
C45 C 0.6266(6) 0.2526(4) 0.7315(4) 0.050(2) Uani 1 1 d . . . A 1
C46 C 0.6502(6) 0.3331(4) 0.7432(5) 0.069(2) Uani 1 1 d . . . A 1
H46A H 0.6136 0.3505 0.7797 0.103 Uiso 1 1 calc GR . . A 1
H46B H 0.6272 0.3604 0.7032 0.103 Uiso 1 1 calc GR . . A 1
H46C H 0.7249 0.3397 0.7542 0.103 Uiso 1 1 calc GR . . A 1
Cu1 Cu 0.23903(7) 0.52316(5) 0.42191(4) 0.0491(3) Uani 1 1 d D . . A 1
Cu2 Cu 0.34884(6) 1.29528(5) 0.26607(5) 0.0478(3) Uani 1 1 d . . . A 1
N5 N 0.6957(4) 0.1978(3) 0.7411(3) 0.0566(17) Uani 1 1 d . . . A 1
N6 N 0.5290(4) 0.2223(3) 0.7128(3) 0.0496(16) Uani 1 1 d . . . A 1
N4 N 0.1634(4) 0.2564(3) 0.7554(3) 0.0450(15) Uani 1 1 d . . . A 1
N3 N 0.0037(4) 0.2247(3) 0.7750(3) 0.0499(16) Uani 1 1 d . . . A 1
N2 N 0.3280(5) 0.4230(3) 0.6031(3) 0.0507(16) Uani 1 1 d . . . A 1
N1 N 0.2933(5) 0.4889(4) 0.5122(3) 0.0533(17) Uani 1 1 d . . . A 1
O1 O 0.3628(4) 0.6380(3) 0.4222(3) 0.0624(15) Uani 1 1 d . . . A 1
O2 O 0.2056(4) 0.6198(3) 0.4569(3) 0.0560(14) Uani 1 1 d . . . A 1
O3 O 0.6637(4) 0.9534(3) 0.8350(2) 0.0563(14) Uani 1 1 d . . . A 1
O4 O 0.5440(4) 1.0088(3) 0.8900(3) 0.0726(17) Uani 1 1 d . . . A 1
O7 O 0.3509(6) 1.3021(4) 0.4265(4) 0.103(2) Uani 1 1 d . . . A 1
O8 O 0.3352(4) 1.2274(3) 0.3384(3) 0.0724(17) Uani 1 1 d . . . A 1
O5 O -0.1335(4) 1.1339(4) 0.6978(3) 0.0751(18) Uani 1 1 d . . . A 1
O6 O -0.1116(6) 1.0407(4) 0.7706(4) 0.110(3) Uani 1 1 d . . . A 1
O9 O 0.3022(5) 0.4379(3) 0.3807(3) 0.088(2) Uani 1 1 d . . . A 1
H9A H 0.2833 0.4212 0.3415 0.132 Uiso 1 1 d DR . . A 1
H9B H 0.3304 0.4012 0.4022 0.132 Uiso 1 1 d DR . . A 1
Si1 Si 0.26916(16) 0.96857(11) 0.57511(10) 0.0448(5) Uani 1 1 d . . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.478(10) . ?
C1 O1 1.231(8) . ?
C1 O2 1.290(8) . ?
C2 C3 1.399(9) . ?
C2 C7 1.384(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(10) . ?
C5 C6 1.410(10) . ?
C5 Si1 1.858(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(9) . ?
C8 C13 1.378(10) . ?
C8 Si1 1.874(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(10) . ?
C11 C12 1.381(10) . ?
C11 C14 1.499(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(10) . ?
C13 H13 0.9300 . ?
C14 O3 1.278(9) . ?
C14 O4 1.242(9) . ?
C15 C16 1.389(10) . ?
C15 C20 1.358(10) . ?
C15 Si1 1.848(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(11) . ?
C18 C19 1.391(11) . ?
C18 C21 1.485(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(10) . ?
C20 H20 0.9300 . ?
C21 O5 1.278(11) . ?
C21 O6 1.234(11) . ?
C22 C23 1.383(10) . ?
C22 C27 1.389(10) . ?
C22 Si1 1.859(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(11) . ?
C25 C26 1.373(11) . ?
C25 C28 1.488(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(10) . ?
C27 H27 0.9300 . ?
C28 O7 1.235(11) . ?
C28 O8 1.262(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.342(11) . ?
C29 N1 1.368(9) . ?
C30 H30 0.9300 . ?
C30 N2 1.377(9) . ?
C31 C32 1.487(10) . ?
C31 N2 1.352(9) . ?
C31 N1 1.321(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 C34 1.379(9) . ?
C35 C36 1.396(9) . ?
C35 N4 1.441(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.384(9) . ?
C33 C38 1.380(9) . ?
C33 N2 1.422(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.370(10) . ?
C37 C36 1.394(9) . ?
C37 N6 1.432(8) . ?
C36 H36 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.335(10) . ?
C40 N3 1.386(9) . ?
C39 H39 0.9300 . ?
C39 N4 1.355(9) . ?
C41 C42 1.485(10) . ?
C41 N4 1.360(8) . ?
C41 N3 1.327(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.352(10) . ?
C43 N6 1.325(9) . ?
C44 H44 0.9300 . ?
C44 N5 1.368(9) . ?
C45 C46 1.502(10) . ?
C45 N5 1.327(9) . ?
C45 N6 1.373(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
Cu1 N1 1.963(6) . ?
Cu1 O2 1.948(5) . ?
Cu1 O3 1.940(5) 4_575 ?
Cu1 O9 1.963(5) . ?
Cu2 N5 1.963(6) 4_575 ?
Cu2 N3 1.993(5) 4_675 ?
Cu2 O8 1.920(6) . ?
Cu2 O5 1.905(6) 4_685 ?
N5 Cu2 1.963(6) 4_676 ?
N3 Cu2 1.993(5) 4_576 ?
O3 Cu1 1.940(5) 4_676 ?
O5 Cu2 1.905(6) 4_586 ?
O9 H9A 0.8501 . ?
O9 H9B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 122.7(7) . . ?
O1 C1 O2 122.5(7) . . ?
O2 C1 C2 114.7(7) . . ?
C3 C2 C1 119.5(7) . . ?
C7 C2 C1 121.8(7) . . ?
C7 C2 C3 118.7(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(7) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 116.8(6) . . ?
C4 C5 Si1 124.7(6) . . ?
C6 C5 Si1 118.4(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(7) . . ?
C6 C7 H7 119.4 . . ?
C9 C8 Si1 120.4(6) . . ?
C13 C8 C9 117.0(7) . . ?
C13 C8 Si1 122.7(6) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(7) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C14 120.4(7) . . ?
C12 C11 C10 119.2(7) . . ?
C12 C11 C14 120.4(7) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(7) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 122.1(7) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O3 C14 C11 116.1(7) . . ?
O4 C14 C11 121.1(7) . . ?
O4 C14 O3 122.8(7) . . ?
C16 C15 Si1 118.7(6) . . ?
C20 C15 C16 117.2(7) . . ?
C20 C15 Si1 123.0(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(8) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(8) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 C21 119.8(9) . . ?
C19 C18 C21 120.0(9) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(8) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 122.2(8) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O5 C21 C18 115.8(10) . . ?
O6 C21 C18 119.3(10) . . ?
O6 C21 O5 124.8(9) . . ?
C23 C22 C27 116.2(7) . . ?
C23 C22 Si1 121.6(6) . . ?
C27 C22 Si1 121.5(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(8) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C28 120.5(8) . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 C28 121.0(8) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 118.6 . . ?
C26 C27 C22 122.9(7) . . ?
C26 C27 H27 118.6 . . ?
O7 C28 C25 120.2(9) . . ?
O7 C28 O8 124.9(9) . . ?
O8 C28 C25 114.8(9) . . ?
C30 C29 H29 124.9 . . ?
C30 C29 N1 110.3(7) . . ?
N1 C29 H29 124.9 . . ?
C29 C30 H30 127.4 . . ?
C29 C30 N2 105.3(7) . . ?
N2 C30 H30 127.4 . . ?
N2 C31 C32 125.7(7) . . ?
N1 C31 C32 125.1(7) . . ?
N1 C31 N2 109.2(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 N4 121.1(6) . . ?
C36 C35 N4 118.6(6) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C34 C33 N2 122.2(6) . . ?
C38 C33 C34 120.3(7) . . ?
C38 C33 N2 117.5(6) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(7) . . ?
C37 C38 H38 120.2 . . ?
C38 C37 C36 121.2(6) . . ?
C38 C37 N6 121.1(6) . . ?
C36 C37 N6 117.7(6) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.5(7) . . ?
C37 C36 H36 120.7 . . ?
C39 C40 H40 125.6 . . ?
C39 C40 N3 108.8(7) . . ?
N3 C40 H40 125.6 . . ?
C40 C39 H39 126.3 . . ?
C40 C39 N4 107.4(7) . . ?
N4 C39 H39 126.3 . . ?
N4 C41 C42 126.7(7) . . ?
N3 C41 C42 124.4(6) . . ?
N3 C41 N4 108.9(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43 126.4 . . ?
N6 C43 H43 126.4 . . ?
N6 C43 C44 107.1(7) . . ?
C43 C44 H44 125.6 . . ?
C43 C44 N5 108.7(7) . . ?
N5 C44 H44 125.6 . . ?
N5 C45 C46 125.9(7) . . ?
N5 C45 N6 107.8(6) . . ?
N6 C45 C46 126.2(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 Cu1 N1 91.3(2) . . ?
O2 Cu1 O9 166.5(2) . . ?
O3 Cu1 N1 169.9(2) 4_575 . ?
O3 Cu1 O2 91.1(2) 4_575 . ?
O3 Cu1 O9 88.9(2) 4_575 . ?
O9 Cu1 N1 91.0(3) . . ?
N5 Cu2 N3 168.4(3) 4_575 4_675 ?
O8 Cu2 N5 93.7(2) . 4_575 ?
O8 Cu2 N3 89.1(2) . 4_675 ?
O5 Cu2 N5 88.0(3) 4_685 4_575 ?
O5 Cu2 N3 89.7(2) 4_685 4_675 ?
O5 Cu2 O8 176.9(3) 4_685 . ?
C44 N5 Cu2 124.7(5) . 4_676 ?
C45 N5 C44 107.3(6) . . ?
C45 N5 Cu2 127.8(5) . 4_676 ?
C43 N6 C37 125.6(6) . . ?
C43 N6 C45 109.0(6) . . ?
C45 N6 C37 125.4(6) . . ?
C39 N4 C35 125.1(6) . . ?
C39 N4 C41 108.2(6) . . ?
C41 N4 C35 126.7(6) . . ?
C40 N3 Cu2 125.5(5) . 4_576 ?
C41 N3 C40 106.7(6) . . ?
C41 N3 Cu2 127.8(5) . 4_576 ?
C30 N2 C33 124.0(6) . . ?
C31 N2 C30 108.4(6) . . ?
C31 N2 C33 126.2(6) . . ?
C29 N1 Cu1 124.1(6) . . ?
C31 N1 C29 106.8(6) . . ?
C31 N1 Cu1 128.6(5) . . ?
C1 O2 Cu1 105.4(5) . . ?
C14 O3 Cu1 104.0(5) . 4_676 ?
C28 O8 Cu2 128.8(6) . . ?
C21 O5 Cu2 117.5(6) . 4_586 ?
Cu1 O9 H9A 125.3 . . ?
Cu1 O9 H9B 125.0 . . ?
H9A O9 H9B 104.5 . . ?
C5 Si1 C8 111.3(3) . . ?
C5 Si1 C22 112.1(3) . . ?
C15 Si1 C5 111.5(3) . . ?
C15 Si1 C8 104.5(3) . . ?
C15 Si1 C22 107.5(3) . . ?
C22 Si1 C8 109.6(3) . . ?

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
C1 C2 C3 C4 -176.1(7) . . . . ?
C1 C2 C7 C6 175.1(7) . . . . ?
C2 C1 O2 Cu1 -177.8(5) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C3 C2 C7 C6 -3.1(11) . . . . ?
C3 C4 C5 C6 -2.2(11) . . . . ?
C3 C4 C5 Si1 173.5(6) . . . . ?
C4 C5 C6 C7 1.3(10) . . . . ?
C4 C5 Si1 C8 -66.1(7) . . . . ?
C4 C5 Si1 C15 177.7(6) . . . . ?
C4 C5 Si1 C22 57.1(7) . . . . ?
C5 C6 C7 C2 1.3(11) . . . . ?
C6 C5 Si1 C8 109.5(6) . . . . ?
C6 C5 Si1 C15 -6.7(6) . . . . ?
C6 C5 Si1 C22 -127.3(6) . . . . ?
C7 C2 C3 C4 2.2(11) . . . . ?
C8 C9 C10 C11 0.8(11) . . . . ?
C9 C8 C13 C12 -4.2(12) . . . . ?
C9 C8 Si1 C5 -146.7(6) . . . . ?
C9 C8 Si1 C15 -26.3(7) . . . . ?
C9 C8 Si1 C22 88.7(7) . . . . ?
C9 C10 C11 C12 -2.5(11) . . . . ?
C9 C10 C11 C14 175.9(7) . . . . ?
C10 C11 C12 C13 0.9(12) . . . . ?
C10 C11 C14 O3 -169.1(7) . . . . ?
C10 C11 C14 O4 8.3(11) . . . . ?
C11 C12 C13 C8 2.5(13) . . . . ?
C11 C14 O3 Cu1 176.3(5) . . . 4_676 ?
C12 C11 C14 O3 9.2(10) . . . . ?
C12 C11 C14 O4 -173.4(7) . . . . ?
C13 C8 C9 C10 2.5(11) . . . . ?
C13 C8 Si1 C5 32.5(8) . . . . ?
C13 C8 Si1 C15 152.9(7) . . . . ?
C13 C8 Si1 C22 -92.1(7) . . . . ?
C14 C11 C12 C13 -177.5(7) . . . . ?
C15 C16 C17 C18 2.3(12) . . . . ?
C16 C15 C20 C19 7.9(12) . . . . ?
C16 C15 Si1 C5 75.7(7) . . . . ?
C16 C15 Si1 C8 -44.6(7) . . . . ?
C16 C15 Si1 C22 -161.1(6) . . . . ?
C16 C17 C18 C19 5.7(12) . . . . ?
C16 C17 C18 C21 -165.1(8) . . . . ?
C17 C18 C19 C20 -6.8(12) . . . . ?
C17 C18 C21 O5 169.9(8) . . . . ?
C17 C18 C21 O6 -5.9(13) . . . . ?
C18 C19 C20 C15 -0.2(13) . . . . ?
C18 C21 O5 Cu2 -146.3(6) . . . 4_586 ?
C19 C18 C21 O5 -1.0(12) . . . . ?
C19 C18 C21 O6 -176.7(8) . . . . ?
C20 C15 C16 C17 -9.0(12) . . . . ?
C20 C15 Si1 C5 -116.1(7) . . . . ?
C20 C15 Si1 C8 123.6(7) . . . . ?
C20 C15 Si1 C22 7.1(7) . . . . ?
C21 C18 C19 C20 164.0(8) . . . . ?
C22 C23 C24 C25 0.2(13) . . . . ?
C23 C22 C27 C26 -1.7(12) . . . . ?
C23 C22 Si1 C5 23.2(7) . . . . ?
C23 C22 Si1 C8 147.3(6) . . . . ?
C23 C22 Si1 C15 -99.6(7) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C23 C24 C25 C28 -179.7(7) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C24 C25 C28 O7 175.4(8) . . . . ?
C24 C25 C28 O8 -7.7(11) . . . . ?
C25 C26 C27 C22 1.1(13) . . . . ?
C25 C28 O8 Cu2 -179.2(5) . . . . ?
C26 C25 C28 O7 -3.5(12) . . . . ?
C26 C25 C28 O8 173.4(8) . . . . ?
C27 C22 C23 C24 1.0(12) . . . . ?
C27 C22 Si1 C5 -166.9(6) . . . . ?
C27 C22 Si1 C8 -42.8(7) . . . . ?
C27 C22 Si1 C15 70.3(7) . . . . ?
C28 C25 C26 C27 179.0(8) . . . . ?
C29 C30 N2 C31 1.4(9) . . . . ?
C29 C30 N2 C33 168.8(7) . . . . ?
C30 C29 N1 C31 -0.3(10) . . . . ?
C30 C29 N1 Cu1 -172.6(6) . . . . ?
C32 C31 N2 C30 178.3(8) . . . . ?
C32 C31 N2 C33 11.2(12) . . . . ?
C32 C31 N1 C29 -178.7(8) . . . . ?
C32 C31 N1 Cu1 -6.9(11) . . . . ?
C35 C34 C33 C38 -1.6(10) . . . . ?
C35 C34 C33 N2 178.3(6) . . . . ?
C34 C35 C36 C37 -2.2(11) . . . . ?
C34 C35 N4 C39 -136.0(8) . . . . ?
C34 C35 N4 C41 47.1(10) . . . . ?
C34 C33 C38 C37 -2.3(11) . . . . ?
C34 C33 N2 C30 134.2(8) . . . . ?
C34 C33 N2 C31 -60.6(10) . . . . ?
C33 C38 C37 C36 4.0(11) . . . . ?
C33 C38 C37 N6 -177.0(7) . . . . ?
C38 C33 N2 C30 -45.9(10) . . . . ?
C38 C33 N2 C31 119.3(8) . . . . ?
C38 C37 C36 C35 -1.8(11) . . . . ?
C38 C37 N6 C43 -127.4(9) . . . . ?
C38 C37 N6 C45 52.0(11) . . . . ?
C36 C35 C34 C33 3.8(10) . . . . ?
C36 C35 N4 C39 41.0(10) . . . . ?
C36 C35 N4 C41 -136.0(7) . . . . ?
C36 C37 N6 C43 51.7(11) . . . . ?
C36 C37 N6 C45 -128.9(8) . . . . ?
C40 C39 N4 C35 -177.4(7) . . . . ?
C40 C39 N4 C41 0.0(9) . . . . ?
C39 C40 N3 C41 0.2(9) . . . . ?
C39 C40 N3 Cu2 -179.4(6) . . . 4_576 ?
C42 C41 N4 C35 -1.5(12) . . . . ?
C42 C41 N4 C39 -178.9(8) . . . . ?
C42 C41 N3 C40 178.9(7) . . . . ?
C42 C41 N3 Cu2 -1.5(11) . . . 4_576 ?
C43 C44 N5 C45 -2.2(10) . . . . ?
C43 C44 N5 Cu2 -177.6(6) . . . 4_676 ?
C44 C43 N6 C37 -179.2(7) . . . . ?
C44 C43 N6 C45 1.3(10) . . . . ?
C46 C45 N5 C44 179.5(8) . . . . ?
C46 C45 N5 Cu2 -5.3(12) . . . 4_676 ?
C46 C45 N6 C37 1.3(12) . . . . ?
C46 C45 N6 C43 -179.2(8) . . . . ?
N5 C45 N6 C37 177.8(7) . . . . ?
N5 C45 N6 C43 -2.7(9) . . . . ?
N6 C37 C36 C35 179.2(6) . . . . ?
N6 C43 C44 N5 0.5(11) . . . . ?
N6 C45 N5 C44 3.0(9) . . . . ?
N6 C45 N5 Cu2 178.2(5) . . . 4_676 ?
N4 C35 C34 C33 -179.3(6) . . . . ?
N4 C35 C36 C37 -179.1(6) . . . . ?
N4 C41 N3 C40 -0.2(8) . . . . ?
N4 C41 N3 Cu2 179.4(5) . . . 4_576 ?
N3 C40 C39 N4 -0.1(10) . . . . ?
N3 C41 N4 C35 177.5(6) . . . . ?
N3 C41 N4 C39 0.1(8) . . . . ?
N2 C31 N1 C29 1.1(9) . . . . ?
N2 C31 N1 Cu1 173.0(5) . . . . ?
N2 C33 C38 C37 177.8(6) . . . . ?
N1 C29 C30 N2 -0.7(10) . . . . ?
N1 C31 N2 C30 -1.6(9) . . . . ?
N1 C31 N2 C33 -168.7(6) . . . . ?
O1 C1 C2 C3 -5.5(11) . . . . ?
O1 C1 C2 C7 176.2(7) . . . . ?
O1 C1 O2 Cu1 -0.6(8) . . . . ?
O2 C1 C2 C3 171.7(7) . . . . ?
O2 C1 C2 C7 -6.6(10) . . . . ?
O4 C14 O3 Cu1 -1.1(9) . . . 4_676 ?
O7 C28 O8 Cu2 -2.5(13) . . . . ?
O6 C21 O5 Cu2 29.2(12) . . . 4_586 ?
Si1 C5 C6 C7 -174.6(6) . . . . ?
Si1 C8 C9 C10 -178.2(6) . . . . ?
Si1 C8 C13 C12 176.6(6) . . . . ?
Si1 C15 C16 C17 159.9(6) . . . . ?
Si1 C15 C20 C19 -160.5(6) . . . . ?
Si1 C22 C23 C24 171.4(6) . . . . ?
Si1 C22 C27 C26 -172.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc2h5jmv
_database_code_depnum_ccdc_archive 'CCDC 2299227'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.33(C468 H360 Co18 N72 O72 Si9)'
_chemical_formula_sum            'C156 H120 Co6 N24 O24 Si3'
_chemical_formula_weight         3152.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.8459(6)
_cell_length_b                   33.8459(6)
_cell_length_c                   31.1265(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     30879.7(12)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.65
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  1.42
_exptl_absorpt_correction_T_min  1.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.187
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            95670
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.506
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      295.7
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10260
_reflns_number_total             14760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C27(H27), C14(H14), C10(H10), C20(H20), C11(H11),
 C17(H17), C28(H28), C4(H4), C21(H21), C52(H52), C25(H25), C38(H38), C24(H24),
 C49(H49), C36(H36), C3(H3), C34(H34), C46(H46), C50(H50), C6(H6), C41(H41),
 C45(H45), C7(H7), C32(H32), C31(H31), C42(H42)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C39(H39A,H39B,
 H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.85147(2) 0.79101(2) 0.41960(2) 0.06397(15) Uani 1 1 d . . . . .
Co1 Co 0.53583(2) 0.95194(2) 0.46496(2) 0.06767(16) Uani 1 1 d . . . . .
Si1 Si 0.57860(3) 0.73685(2) 0.36268(3) 0.05690(17) Uani 1 1 d . . . . .
O3 O 0.78979(8) 0.75876(9) 0.38753(9) 0.0724(5) Uani 1 1 d . . . . .
O7 O 0.46685(9) 0.53025(8) 0.46794(8) 0.0736(6) Uani 1 1 d . . . . .
O4 O 0.80122(9) 0.81693(10) 0.42746(10) 0.0810(7) Uani 1 1 d . . . . .
O5 O 0.51804(11) 0.73162(10) 0.14958(9) 0.0862(7) Uani 1 1 d . . . . .
N6 N 0.57944(11) 1.04486(11) 0.72313(9) 0.0706(6) Uani 1 1 d . . . . .
O6 O 0.58431(13) 0.73641(12) 0.14285(10) 0.0923(8) Uani 1 1 d . . . . .
O8 O 0.43510(12) 0.50931(9) 0.40491(10) 0.0921(8) Uani 1 1 d . . . . .
N5 N 0.55531(10) 1.09087(11) 0.74353(10) 0.0699(6) Uani 1 1 d . . . . .
N8 N 0.93044(11) 0.90851(11) 0.34441(12) 0.0770(7) Uani 1 1 d . . . . .
N7 N 0.88533(11) 0.84267(11) 0.37487(11) 0.0746(7) Uani 1 1 d . . . . .
N3 N 0.65314(14) 0.90023(14) 0.76566(11) 0.0864(9) Uani 1 1 d . . . . .
C9 C 0.72876(10) 0.77436(10) 0.39373(10) 0.0596(6) Uani 1 1 d . . . . .
C19 C 0.57161(10) 0.73913(9) 0.30341(10) 0.0610(6) Uani 1 1 d . . . . .
C12 C 0.63894(10) 0.75338(9) 0.37526(10) 0.0572(6) Uani 1 1 d . . . . .
C18 C 0.60486(12) 0.74210(11) 0.27501(11) 0.0675(7) Uani 1 1 d . . . . .
H18 H 0.6317 0.7448 0.2859 0.081 Uiso 1 1 calc R . . . .
C26 C 0.54243(10) 0.67703(10) 0.38212(11) 0.0630(6) Uani 1 1 d . . . . .
C44 C 0.54510(11) 1.05461(12) 0.71992(11) 0.0655(7) Uani 1 1 d . . . . .
C8 C 0.77615(11) 0.78436(11) 0.40364(11) 0.0647(7) Uani 1 1 d . . . . .
C5 C 0.56256(11) 0.77560(12) 0.39049(11) 0.0657(7) Uani 1 1 d . . . . .
O1 O 0.56121(19) 0.91424(18) 0.44558(14) 0.1176(14) Uani 1 1 d . . . . .
N2 N 0.58741(11) 0.97250(13) 0.59070(11) 0.0797(8) Uani 1 1 d . . . . .
C13 C 0.67003(10) 0.79473(10) 0.39443(11) 0.0625(6) Uani 1 1 d . . . . .
H13 H 0.6610 0.8158 0.4010 0.075 Uiso 1 1 calc R . . . .
N4 N 0.60964(15) 0.91916(15) 0.73034(13) 0.0908(10) Uani 1 1 d . . . . .
N1 N 0.56754(11) 0.96939(13) 0.52332(11) 0.0802(8) Uani 1 1 d . . . . .
C23 C 0.49001(11) 0.58755(10) 0.41349(11) 0.0639(6) Uani 1 1 d . . . . .
C27 C 0.50474(11) 0.64386(11) 0.35918(12) 0.0681(7) Uani 1 1 d . . . . .
H27 H 0.4970 0.6515 0.3331 0.082 Uiso 1 1 calc R . . . .
C14 C 0.71437(11) 0.80495(10) 0.40384(12) 0.0645(7) Uani 1 1 d . . . . .
H14 H 0.7344 0.8325 0.4170 0.077 Uiso 1 1 calc R . . . .
C16 C 0.55956(13) 0.73719(10) 0.21416(11) 0.0692(7) Uani 1 1 d . . . . .
C10 C 0.69843(12) 0.73359(11) 0.37456(12) 0.0674(7) Uani 1 1 d . . . . .
H10 H 0.7078 0.7128 0.3677 0.081 Uiso 1 1 calc R . . . .
C20 C 0.53298(12) 0.73696(13) 0.28537(12) 0.0741(8) Uani 1 1 d . . . . .
H20 H 0.5109 0.7364 0.3035 0.089 Uiso 1 1 calc R . . . .
C11 C 0.65444(12) 0.72326(10) 0.36542(12) 0.0687(7) Uani 1 1 d . . . . .
H11 H 0.6346 0.6956 0.3524 0.082 Uiso 1 1 calc R . . . .
C17 C 0.59875(14) 0.74119(12) 0.23084(11) 0.0720(8) Uani 1 1 d . . . . .
H17 H 0.6214 0.7433 0.2125 0.086 Uiso 1 1 calc R . . . .
C15 C 0.55332(15) 0.73509(12) 0.16623(12) 0.0772(9) Uani 1 1 d . . . . .
C22 C 0.46254(12) 0.53930(11) 0.42952(12) 0.0699(7) Uani 1 1 d . . . . .
C28 C 0.47895(12) 0.59994(11) 0.37488(12) 0.0705(7) Uani 1 1 d . . . . .
H28 H 0.4539 0.5785 0.3593 0.085 Uiso 1 1 calc R . . . .
C37 C 0.58260(13) 1.00924(14) 0.70184(12) 0.0731(8) Uani 1 1 d . . . . .
C4 C 0.58146(15) 0.82055(14) 0.37735(12) 0.0769(9) Uani 1 1 d . . . . .
H4 H 0.6005 0.8302 0.3534 0.092 Uiso 1 1 calc R . . . .
C51 C 0.96591(13) 0.95512(13) 0.34107(14) 0.0772(8) Uani 1 1 d . . . . .
C21 C 0.52637(13) 0.73552(14) 0.24145(13) 0.0780(9) Uani 1 1 d . . . . .
H21 H 0.4999 0.7335 0.2303 0.094 Uiso 1 1 calc R . . . .
C30 C 0.55365(12) 0.96406(13) 0.56386(12) 0.0715(8) Uani 1 1 d . . . . .
C52 C 1.01089(14) 0.96547(14) 0.34062(14) 0.0798(9) Uani 1 1 d . . . . .
H52 H 1.0182 0.9424 0.3400 0.096 Uiso 1 1 calc R . . . .
C25 C 0.55359(13) 0.66348(13) 0.41988(14) 0.0821(10) Uani 1 1 d . . . . .
H25 H 0.5793 0.6844 0.4350 0.098 Uiso 1 1 calc R . . . .
C35 C 0.59762(16) 0.94701(17) 0.70495(15) 0.0862(10) Uani 1 1 d . . . . .
C38 C 0.58028(15) 1.00607(14) 0.65730(13) 0.0777(9) Uani 1 1 d . . . . .
H38 H 0.5743 1.0258 0.6413 0.093 Uiso 1 1 calc R . . . .
C24 C 0.52752(13) 0.61947(13) 0.43592(13) 0.0789(9) Uani 1 1 d . . . . .
H24 H 0.5354 0.6116 0.4618 0.095 Uiso 1 1 calc R . . . .
C49 C 0.86646(16) 0.84491(15) 0.33640(15) 0.0878(11) Uani 1 1 d . . . . .
H49 H 0.8391 0.8219 0.3251 0.105 Uiso 1 1 calc R . . . .
C36 C 0.59248(14) 0.98057(16) 0.72611(13) 0.0795(9) Uani 1 1 d . . . . .
H36 H 0.5956 0.9837 0.7558 0.095 Uiso 1 1 calc R . . . .
C33 C 0.58682(15) 0.97358(16) 0.63679(14) 0.0810(9) Uani 1 1 d . . . . .
C1 C 0.5373(2) 0.8745(3) 0.45633(18) 0.1100(18) Uani 1 1 d . . . . .
C3 C 0.57305(19) 0.85157(17) 0.39850(14) 0.0891(11) Uani 1 1 d . . . . .
H3 H 0.5866 0.8815 0.3887 0.107 Uiso 1 1 calc R . . . .
C43 C 0.50257(15) 1.02811(16) 0.69478(16) 0.0871(11) Uani 1 1 d . . . . .
H43A H 0.5076 1.0389 0.6657 0.131 Uiso 1 1 calc GR . . . .
H43B H 0.4787 1.0319 0.7072 0.131 Uiso 1 1 calc GR . . . .
H43C H 0.4938 0.9964 0.6951 0.131 Uiso 1 1 calc GR . . . .
C34 C 0.59494(18) 0.94301(17) 0.66035(15) 0.0888(11) Uani 1 1 d . . . . .
H34 H 0.5985 0.9206 0.6465 0.107 Uiso 1 1 calc R . . . .
C46 C 0.61231(15) 1.07620(17) 0.75014(15) 0.0875(11) Uani 1 1 d . . . . .
H46 H 0.6393 1.0776 0.7585 0.105 Uiso 1 1 calc R . . . .
C48 C 0.92428(15) 0.88107(15) 0.37861(15) 0.0854(10) Uani 1 1 d . . . . .
C2 C 0.54508(18) 0.83868(18) 0.43369(15) 0.0888(11) Uani 1 1 d . . . . .
C50 C 0.89368(16) 0.88538(16) 0.31764(16) 0.0929(12) Uani 1 1 d . . . . .
H50 H 0.8886 0.8957 0.2917 0.111 Uiso 1 1 calc R . . . .
O2 O 0.5067(2) 0.8609(2) 0.4833(2) 0.160(2) Uani 1 1 d . . . . .
C6 C 0.53361(18) 0.76249(18) 0.42563(18) 0.0969(13) Uani 1 1 d . . . . .
H6 H 0.5200 0.7326 0.4355 0.116 Uiso 1 1 calc R . . . .
C41 C 0.61114(17) 0.87717(14) 0.78288(15) 0.0866(10) Uani 1 1 d . . . . .
H41 H 0.6029 0.8568 0.8057 0.104 Uiso 1 1 calc R . . . .
C45 C 0.59705(15) 1.10464(18) 0.76198(16) 0.0903(11) Uani 1 1 d . . . . .
H45 H 0.6125 1.1298 0.7799 0.108 Uiso 1 1 calc R . . . .
C40 C 0.65010(16) 0.92224(15) 0.73246(14) 0.0816(9) Uani 1 1 d . . . . .
C7 C 0.5247(2) 0.7939(2) 0.4465(2) 0.1138(18) Uani 1 1 d . . . . .
H7 H 0.5045 0.7843 0.4696 0.137 Uiso 1 1 calc R . . . .
C32 C 0.62457(16) 0.9826(2) 0.56621(16) 0.1024(15) Uani 1 1 d . . . . .
H32 H 0.6530 0.9889 0.5762 0.123 Uiso 1 1 calc R . . . .
C31 C 0.61255(16) 0.9818(3) 0.52515(16) 0.1079(17) Uani 1 1 d . . . . .
H31 H 0.6318 0.9885 0.5016 0.129 Uiso 1 1 calc R . . . .
C29 C 0.50652(16) 0.9521(2) 0.57709(18) 0.0999(13) Uani 1 1 d . . . . .
H29A H 0.4953 0.9281 0.5980 0.150 Uiso 1 1 calc GR . . . .
H29B H 0.4869 0.9422 0.5524 0.150 Uiso 1 1 calc GR . . . .
H29C H 0.5072 0.9785 0.5894 0.150 Uiso 1 1 calc GR . . . .
C42 C 0.58253(18) 0.88795(18) 0.76204(19) 0.0983(13) Uani 1 1 d . . . . .
H42 H 0.5518 0.8770 0.7676 0.118 Uiso 1 1 calc R . . . .
C47 C 0.9573(2) 0.8921(3) 0.4142(2) 0.137(3) Uani 1 1 d . . . . .
H47A H 0.9875 0.9045 0.4026 0.206 Uiso 1 1 calc GR . . . .
H47B H 0.9495 0.8649 0.4301 0.206 Uiso 1 1 calc GR . . . .
H47C H 0.9562 0.9141 0.4329 0.206 Uiso 1 1 calc GR . . . .
C39 C 0.6870(2) 0.9493(2) 0.70049(18) 0.1020(14) Uani 1 1 d . . . . .
H39A H 0.6941 0.9806 0.7011 0.153 Uiso 1 1 calc GR . . . .
H39B H 0.6768 0.9371 0.6722 0.153 Uiso 1 1 calc GR . . . .
H39C H 0.7138 0.9478 0.7076 0.153 Uiso 1 1 calc GR . . . .


_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
Co2 O3 2.066(3) . ?
Co2 O4 2.284(3) . ?
Co2 O5 2.170(3) 6_565 ?
Co2 O6 2.185(3) 6_565 ?
Co2 N5 2.092(3) 7_544 ?
Co2 N7 2.075(3) . ?
Co1 O7 2.029(2) 2_665 ?
Co1 O8 2.293(3) 2_665 ?
Co1 N3 2.123(4) 9_564 ?
Co1 O1 1.956(3) . ?
Co1 N1 2.041(3) . ?
Si1 C19 1.867(3) . ?
Si1 C12 1.870(3) . ?
Si1 C26 1.867(3) . ?
Si1 C5 1.864(3) . ?
O3 C8 1.271(4) . ?
O7 Co1 2.029(2) 3_565 ?
O7 C22 1.261(5) . ?
O4 C8 1.245(5) . ?
O5 Co2 2.170(3) 8_654 ?
O5 C15 1.252(6) . ?
N6 C44 1.361(4) . ?
N6 C37 1.426(5) . ?
N6 C46 1.375(6) . ?
O6 Co2 2.185(3) 8_654 ?
O6 C15 1.259(6) . ?
O8 Co1 2.293(3) 3_565 ?
O8 C22 1.240(5) . ?
N5 Co2 2.092(3) 4_455 ?
N5 C44 1.320(5) . ?
N5 C45 1.373(5) . ?
N8 C51 1.431(5) . ?
N8 C48 1.358(6) . ?
N8 C50 1.371(6) . ?
N7 C49 1.377(5) . ?
N7 C48 1.314(6) . ?
N3 Co1 2.123(4) 5_665 ?
N3 C41 1.345(6) . ?
N3 C40 1.308(5) . ?
C9 C8 1.496(4) . ?
C9 C14 1.383(4) . ?
C9 C10 1.377(5) . ?
C19 C18 1.395(5) . ?
C19 C20 1.391(5) . ?
C12 C13 1.396(4) . ?
C12 C11 1.394(4) . ?
C18 C17 1.388(5) . ?
C26 C27 1.402(5) . ?
C26 C25 1.381(5) . ?
C44 C43 1.482(5) . ?
C5 C4 1.385(5) . ?
C5 C6 1.385(6) . ?
O1 C1 1.220(9) . ?
N2 C30 1.326(5) . ?
N2 C33 1.436(6) . ?
N2 C32 1.360(6) . ?
C13 C14 1.392(5) . ?
N4 C35 1.436(5) . ?
N4 C40 1.322(6) . ?
N4 C42 1.401(6) . ?
N1 C30 1.327(5) . ?
N1 C31 1.364(6) . ?
C23 C22 1.504(4) . ?
C23 C28 1.385(5) . ?
C23 C24 1.377(5) . ?
C27 C28 1.383(5) . ?
C16 C17 1.367(6) . ?
C16 C15 1.504(5) . ?
C16 C21 1.387(6) . ?
C10 C11 1.378(5) . ?
C20 C21 1.382(6) . ?
C37 C38 1.390(6) . ?
C37 C36 1.396(5) . ?
C4 C3 1.384(5) . ?
C51 C52 1.381(6) . ?
C51 C52 1.383(6) 3_675 ?
C30 C29 1.494(6) . ?
C52 C51 1.383(6) 2_765 ?
C25 C24 1.390(5) . ?
C35 C36 1.397(6) . ?
C35 C34 1.393(7) . ?
C38 C33 1.381(6) . ?
C49 C50 1.343(7) . ?
C33 C34 1.403(6) . ?
C1 C2 1.535(6) . ?
C1 O2 1.229(9) . ?
C3 C2 1.369(7) . ?
C46 C45 1.351(6) . ?
C48 C47 1.482(7) . ?
C2 C7 1.372(9) . ?
C6 C7 1.403(8) . ?
C41 C42 1.358(7) . ?
C40 C39 1.499(7) . ?
C32 C31 1.337(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co2 O4 60.32(9) . . ?
O3 Co2 O5 141.51(12) . 6_565 ?
O3 Co2 O6 89.79(11) . 6_565 ?
O3 Co2 N5 111.64(11) . 7_544 ?
O3 Co2 N7 96.17(12) . . ?
O5 Co2 O4 92.09(11) 6_565 . ?
O5 Co2 O6 59.97(12) 6_565 6_565 ?
O6 Co2 O4 86.04(12) 6_565 . ?
N5 Co2 O4 171.16(11) 7_544 . ?
N5 Co2 O5 93.13(12) 7_544 6_565 ?
N5 Co2 O6 90.40(13) 7_544 6_565 ?
N7 Co2 O4 87.24(12) . . ?
N7 Co2 O5 109.64(13) . 6_565 ?
N7 Co2 O6 167.35(14) . 6_565 ?
N7 Co2 N5 97.70(13) . 7_544 ?
O7 Co1 O8 60.16(10) 2_665 2_665 ?
O7 Co1 N3 115.13(14) 2_665 9_564 ?
O7 Co1 N1 112.70(12) 2_665 . ?
N3 Co1 O8 89.92(13) 9_564 2_665 ?
O1 Co1 O7 129.37(18) . 2_665 ?
O1 Co1 O8 85.52(15) . 2_665 ?
O1 Co1 N3 99.5(2) . 9_564 ?
O1 Co1 N1 97.15(15) . . ?
N1 Co1 O8 171.67(13) . 2_665 ?
N1 Co1 N3 97.40(15) . 9_564 ?
C19 Si1 C12 109.68(14) . . ?
C19 Si1 C26 109.71(14) . . ?
C26 Si1 C12 106.40(13) . . ?
C5 Si1 C19 110.01(15) . . ?
C5 Si1 C12 110.56(14) . . ?
C5 Si1 C26 110.41(15) . . ?
C8 O3 Co2 93.7(2) . . ?
C22 O7 Co1 95.0(2) . 3_565 ?
C8 O4 Co2 84.5(2) . . ?
C15 O5 Co2 90.3(3) . 8_654 ?
C44 N6 C37 127.2(3) . . ?
C44 N6 C46 108.5(3) . . ?
C46 N6 C37 124.2(3) . . ?
C15 O6 Co2 89.4(3) . 8_654 ?
C22 O8 Co1 83.5(2) . 3_565 ?
C44 N5 Co2 129.2(2) . 4_455 ?
C44 N5 C45 107.2(3) . . ?
C45 N5 Co2 123.6(3) . 4_455 ?
C48 N8 C51 124.6(4) . . ?
C48 N8 C50 107.5(3) . . ?
C50 N8 C51 127.4(4) . . ?
C49 N7 Co2 123.6(3) . . ?
C48 N7 Co2 129.2(3) . . ?
C48 N7 C49 106.6(3) . . ?
C41 N3 Co1 125.2(3) . 5_665 ?
C40 N3 Co1 124.7(3) . 5_665 ?
C40 N3 C41 106.5(4) . . ?
C14 C9 C8 121.5(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C14 118.9(3) . . ?
C18 C19 Si1 121.0(2) . . ?
C20 C19 Si1 122.2(3) . . ?
C20 C19 C18 116.8(3) . . ?
C13 C12 Si1 123.5(2) . . ?
C11 C12 Si1 119.3(2) . . ?
C11 C12 C13 117.2(3) . . ?
C17 C18 C19 121.4(3) . . ?
C27 C26 Si1 123.0(2) . . ?
C25 C26 Si1 119.7(2) . . ?
C25 C26 C27 117.3(3) . . ?
N6 C44 C43 125.5(3) . . ?
N5 C44 N6 109.0(3) . . ?
N5 C44 C43 125.5(3) . . ?
O3 C8 C9 118.6(3) . . ?
O4 C8 O3 121.3(3) . . ?
O4 C8 C9 120.1(3) . . ?
C4 C5 Si1 119.9(3) . . ?
C4 C5 C6 116.7(4) . . ?
C6 C5 Si1 123.3(3) . . ?
C1 O1 Co1 111.6(4) . . ?
C30 N2 C33 127.8(3) . . ?
C30 N2 C32 106.9(4) . . ?
C32 N2 C33 125.2(4) . . ?
C14 C13 C12 121.2(3) . . ?
C40 N4 C35 126.7(4) . . ?
C40 N4 C42 106.6(4) . . ?
C42 N4 C35 126.1(4) . . ?
C30 N1 Co1 135.0(3) . . ?
C30 N1 C31 105.5(4) . . ?
C31 N1 Co1 118.1(3) . . ?
C28 C23 C22 120.2(3) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 C28 119.0(3) . . ?
C28 C27 C26 120.9(3) . . ?
C9 C14 C13 120.4(3) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 C21 119.8(3) . . ?
C21 C16 C15 121.0(4) . . ?
C9 C10 C11 120.9(3) . . ?
C21 C20 C19 122.2(4) . . ?
C10 C11 C12 121.5(3) . . ?
C16 C17 C18 120.3(3) . . ?
O5 C15 O6 120.2(4) . . ?
O5 C15 C16 121.3(4) . . ?
O6 C15 C16 118.5(4) . . ?
O7 C22 C23 119.7(3) . . ?
O8 C22 O7 121.2(3) . . ?
O8 C22 C23 119.1(3) . . ?
C27 C28 C23 120.8(3) . . ?
C38 C37 N6 120.2(3) . . ?
C38 C37 C36 120.7(4) . . ?
C36 C37 N6 118.8(3) . . ?
C3 C4 C5 122.4(4) . . ?
C52 C51 N8 119.3(3) 3_675 . ?
C52 C51 N8 119.4(3) . . ?
C52 C51 C52 121.2(4) . 3_675 ?
C20 C21 C16 119.4(4) . . ?
N2 C30 N1 111.2(3) . . ?
N2 C30 C29 125.0(4) . . ?
N1 C30 C29 123.8(4) . . ?
C51 C52 C51 118.8(4) . 2_765 ?
C26 C25 C24 121.9(3) . . ?
C36 C35 N4 117.7(4) . . ?
C34 C35 N4 120.7(4) . . ?
C34 C35 C36 121.3(4) . . ?
C33 C38 C37 119.8(3) . . ?
C23 C24 C25 120.1(3) . . ?
C50 C49 N7 109.5(4) . . ?
C37 C36 C35 118.7(4) . . ?
C38 C33 N2 119.5(4) . . ?
C38 C33 C34 120.9(4) . . ?
C34 C33 N2 119.6(4) . . ?
O1 C1 C2 117.6(5) . . ?
O1 C1 O2 124.8(6) . . ?
O2 C1 C2 117.6(7) . . ?
C2 C3 C4 120.7(4) . . ?
C35 C34 C33 118.4(4) . . ?
C45 C46 N6 105.4(3) . . ?
N8 C48 C47 125.1(4) . . ?
N7 C48 N8 110.0(4) . . ?
N7 C48 C47 124.9(4) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C7 118.1(4) . . ?
C7 C2 C1 123.2(5) . . ?
C49 C50 N8 106.4(4) . . ?
C5 C6 C7 120.6(5) . . ?
N3 C41 C42 110.0(4) . . ?
C46 C45 N5 109.8(4) . . ?
N3 C40 N4 111.6(4) . . ?
N3 C40 C39 126.4(4) . . ?
N4 C40 C39 121.9(4) . . ?
C2 C7 C6 121.5(4) . . ?
C31 C32 N2 107.3(4) . . ?
C32 C31 N1 109.1(4) . . ?
C41 C42 N4 104.6(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 3456.3 797.8 ?
2 0.000 0.000 0.500 274.0 111.4 ?
3 -0.333 0.333 0.333 3456.3 797.8 ?
4 0.333 0.667 0.667 3456.3 797.8 ?
5 0.333 0.667 0.167 274.0 111.4 ?
6 0.667 0.333 0.833 274.0 111.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
